Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1760. 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 18-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.90714 -1.01204 -0.55243 C -1.60909 -1.50622 -0.6886 C -0.53113 -0.62476 -0.87885 C -0.77227 0.7627 -0.90974 C -2.07776 1.25084 -0.7695 C -3.14447 0.36637 -0.59919 H 1.20501 -1.09963 -2.02614 H -3.73819 -1.70179 -0.41071 H -1.43388 -2.57987 -0.65506 C 0.97336 -1.0594 -0.93825 C 0.33356 1.72094 -1.0741 H -2.26215 2.32441 -0.7911 H -4.15846 0.74867 -0.49738 H 0.09155 2.76063 -0.77432 O 2.11911 -0.23302 0.30221 S 1.86627 1.30722 -0.22578 O 1.06395 0.27434 0.3267 H 1.07671 -2.10399 -0.59007 H 0.75802 1.73047 -2.09649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,10) 1.5671 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.4724 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.113 estimate D2E/DX2 ! ! R14 R(10,15) 1.88 estimate D2E/DX2 ! ! R15 R(10,18) 1.1059 estimate D2E/DX2 ! ! R16 R(11,14) 1.1088 estimate D2E/DX2 ! ! R17 R(11,16) 1.8 estimate D2E/DX2 ! ! R18 R(11,19) 1.107 estimate D2E/DX2 ! ! R19 R(15,16) 1.6477 estimate D2E/DX2 ! ! R20 R(16,17) 1.4198 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2148 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8741 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.911 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2994 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7381 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9606 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3039 estimate D2E/DX2 ! ! A8 A(2,3,10) 124.578 estimate D2E/DX2 ! ! A9 A(4,3,10) 115.8937 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0395 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.9904 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.967 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2323 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9423 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8253 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8999 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0539 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0454 estimate D2E/DX2 ! ! A19 A(3,10,7) 104.2932 estimate D2E/DX2 ! ! A20 A(3,10,15) 115.9865 estimate D2E/DX2 ! ! A21 A(3,10,18) 109.8614 estimate D2E/DX2 ! ! A22 A(7,10,15) 122.2739 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.7224 estimate D2E/DX2 ! ! A24 A(15,10,18) 98.6562 estimate D2E/DX2 ! ! A25 A(4,11,14) 114.5905 estimate D2E/DX2 ! ! A26 A(4,11,16) 115.932 estimate D2E/DX2 ! ! A27 A(4,11,19) 113.3684 estimate D2E/DX2 ! ! A28 A(14,11,16) 105.8997 estimate D2E/DX2 ! ! A29 A(14,11,19) 108.9845 estimate D2E/DX2 ! ! A30 A(16,11,19) 96.3587 estimate D2E/DX2 ! ! A31 A(10,15,16) 96.0815 estimate D2E/DX2 ! ! A32 A(11,16,15) 119.7707 estimate D2E/DX2 ! ! A33 A(11,16,17) 82.4969 estimate D2E/DX2 ! ! A34 A(15,16,17) 44.1099 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2483 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7538 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.6662 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1607 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6276 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.7127 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.4579 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.2018 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9801 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 175.3042 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5156 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -5.1914 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8448 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.5038 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -175.6514 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 3.6972 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 99.3173 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -123.1905 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -12.452 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -86.1841 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 51.3081 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 162.0466 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0215 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8453 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -179.3832 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.4836 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -161.8668 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -37.981 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 72.1559 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 17.4886 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 141.3745 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -108.4886 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.7611 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.5792 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.1058 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.5539 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -60.4488 estimate D2E/DX2 ! ! D38 D(7,10,15,16) 68.7989 estimate D2E/DX2 ! ! D39 D(18,10,15,16) -177.6117 estimate D2E/DX2 ! ! D40 D(4,11,16,15) 17.1321 estimate D2E/DX2 ! ! D41 D(4,11,16,17) -7.4094 estimate D2E/DX2 ! ! D42 D(14,11,16,15) 145.4219 estimate D2E/DX2 ! ! D43 D(14,11,16,17) 120.8804 estimate D2E/DX2 ! ! D44 D(19,11,16,15) -102.7336 estimate D2E/DX2 ! ! D45 D(19,11,16,17) -127.2751 estimate D2E/DX2 ! ! D46 D(10,15,16,11) 25.1231 estimate D2E/DX2 ! ! D47 D(10,15,16,17) 61.3959 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907141 -1.012042 -0.552432 2 6 0 -1.609087 -1.506223 -0.688598 3 6 0 -0.531127 -0.624763 -0.878850 4 6 0 -0.772269 0.762696 -0.909738 5 6 0 -2.077757 1.250844 -0.769502 6 6 0 -3.144474 0.366367 -0.599190 7 1 0 1.205014 -1.099629 -2.026138 8 1 0 -3.738194 -1.701789 -0.410706 9 1 0 -1.433876 -2.579872 -0.655060 10 6 0 0.973357 -1.059403 -0.938246 11 6 0 0.333562 1.720938 -1.074102 12 1 0 -2.262154 2.324410 -0.791102 13 1 0 -4.158463 0.748666 -0.497383 14 1 0 0.091553 2.760635 -0.774321 15 8 0 2.119111 -0.233016 0.302211 16 16 0 1.866267 1.307219 -0.225779 17 8 0 1.063953 0.274339 0.326696 18 1 0 1.076706 -2.103986 -0.590071 19 1 0 0.758018 1.730465 -2.096494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395601 0.000000 3 C 2.429398 1.405405 0.000000 4 C 2.799114 2.428406 1.408597 0.000000 5 C 2.419845 2.797787 2.433500 1.400804 0.000000 6 C 1.399473 2.423221 2.808938 2.425051 1.396134 7 H 4.369130 3.142212 2.134468 2.936708 4.228527 8 H 1.089259 2.156054 3.415322 3.888371 3.406439 9 H 2.153865 1.088368 2.165061 3.416920 3.886137 10 C 3.899918 2.632677 1.567135 2.523503 3.830798 11 C 4.271239 3.786432 2.507614 1.472450 2.475526 12 H 3.406594 3.887255 3.420786 2.161662 1.089501 13 H 2.160770 3.408871 3.897357 3.411237 2.157677 14 H 4.824365 4.594083 3.443773 2.180891 2.642991 15 O 5.157568 4.062292 2.927820 3.289429 4.578658 16 S 5.317057 4.495302 3.147468 2.779601 3.981726 17 O 4.265821 3.368436 2.192260 2.266931 3.467788 18 H 4.130956 2.753273 2.203775 3.426188 4.608440 19 H 4.831031 4.249883 2.948161 2.164890 3.167422 6 7 8 9 10 6 C 0.000000 7 H 4.806597 0.000000 8 H 2.159930 5.235219 0.000000 9 H 3.407285 3.321854 2.478027 0.000000 10 C 4.370848 1.113010 4.784316 2.861257 0.000000 11 C 3.762598 3.101839 5.360444 4.668662 2.856237 12 H 2.156213 5.026988 4.305075 4.975594 4.684055 13 H 1.088435 5.875387 2.487743 4.304346 5.458851 14 H 4.029276 4.208144 5.891724 5.555373 3.923918 15 O 5.373743 2.647225 6.080589 4.364381 1.880000 16 S 5.111963 3.077574 6.363828 5.117099 2.627887 17 O 4.310058 2.728281 5.244946 3.917846 1.840422 18 H 4.890920 1.757124 4.834997 2.556113 1.105922 19 H 4.396832 2.866041 5.902387 5.045903 3.028411 11 12 13 14 15 11 C 0.000000 12 H 2.679927 0.000000 13 H 4.632085 2.482988 0.000000 14 H 1.108786 2.393849 4.710345 0.000000 15 O 2.983347 5.189532 6.403982 3.772514 0.000000 16 S 1.800000 4.289304 6.056659 2.358586 1.647734 17 O 2.142045 4.063897 5.308269 2.887814 1.171054 18 H 3.926398 5.549693 5.962651 4.966791 2.320195 19 H 1.107040 3.343390 5.262401 1.803764 3.385501 16 17 18 19 16 S 0.000000 17 O 1.419781 0.000000 18 H 3.520289 2.548932 0.000000 19 H 2.215158 2.843546 4.132057 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.967821 0.632387 -0.236317 2 6 0 -1.830987 1.374464 0.087148 3 6 0 -0.615134 0.725440 0.362165 4 6 0 -0.551413 -0.679731 0.287472 5 6 0 -1.696318 -1.417157 -0.040624 6 6 0 -2.904117 -0.764431 -0.294321 7 1 0 0.839458 1.459716 1.740917 8 1 0 -3.907937 1.142286 -0.442887 9 1 0 -1.890283 2.460207 0.133981 10 6 0 0.743300 1.458736 0.632069 11 6 0 0.710983 -1.395707 0.536152 12 1 0 -1.644635 -2.503788 -0.100424 13 1 0 -3.793479 -1.340834 -0.542278 14 1 0 0.734831 -2.435771 0.152610 15 8 0 2.170524 0.991497 -0.498913 16 16 0 2.201295 -0.604614 -0.090859 17 8 0 1.259845 0.278444 -0.682178 18 1 0 0.655257 2.526190 0.356652 19 1 0 1.012155 -1.397715 1.601436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4000112 0.8055689 0.6504496 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.608369712591 1.195038711684 -0.446573673499 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.460063380468 2.597361479396 0.164685257706 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.162435124465 1.370883610257 0.684393598094 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.042019393283 -1.284505447364 0.543243435647 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.205576533596 -2.678039152503 -0.076767486007 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.487984978846 -1.444565097803 -0.556186639605 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.586345676512 2.758462755610 3.289855892097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.384931586440 2.158607730780 -0.836934486850 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.572118036618 4.649116891462 0.253187893209 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.404632570227 2.756612033626 1.194436370569 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.343563989471 -2.637504140845 1.013180609845 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.107909469469 -4.731473422097 -0.189773852351 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.168637213910 -2.533809779852 -1.024756999782 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 1.388629982880 -4.602939294529 0.288390899609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 4.101695407783 1.873658211351 -0.942808650776 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 4.159845139768 -1.142555783541 -0.171699091516 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 2.380762177622 0.526182815461 -1.289129201014 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.238257142506 4.773806653580 0.673974570193 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.912695966321 -2.641299191477 3.026275525939 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.0784155395 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) = 0.400609133017 A.U. after 30 cycles NFock= 29 Conv=0.97D-08 -V/T= 1.0116 ********************************************************************** 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 -- -1.41369 -1.11520 -1.07902 -1.00176 -0.98738 Alpha occ. eigenvalues -- -0.94763 -0.88474 -0.83985 -0.78417 -0.73181 Alpha occ. eigenvalues -- -0.68406 -0.64905 -0.62297 -0.59325 -0.58088 Alpha occ. eigenvalues -- -0.56181 -0.52595 -0.52308 -0.51619 -0.50161 Alpha occ. eigenvalues -- -0.47495 -0.47051 -0.44307 -0.43589 -0.37413 Alpha occ. eigenvalues -- -0.36123 -0.33802 -0.32294 -0.27385 Alpha virt. eigenvalues -- -0.03772 0.00739 0.00837 0.02260 0.05785 Alpha virt. eigenvalues -- 0.08701 0.09758 0.10760 0.14306 0.16227 Alpha virt. eigenvalues -- 0.16482 0.17122 0.17687 0.17868 0.18380 Alpha virt. eigenvalues -- 0.18672 0.20206 0.20418 0.20985 0.22003 Alpha virt. eigenvalues -- 0.22373 0.22568 0.22942 0.24746 0.27615 Alpha virt. eigenvalues -- 0.28416 0.29174 0.30573 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.41369 -1.11520 -1.07902 -1.00176 -0.98738 1 1 C 1S -0.00216 0.22375 0.29749 -0.26221 0.18958 2 1PX -0.00059 0.08497 0.08387 0.01229 0.04681 3 1PY -0.00005 -0.04326 -0.04535 0.09848 0.05819 4 1PZ -0.00030 0.01914 0.01932 0.00764 0.01466 5 2 C 1S -0.00228 0.24549 0.28155 0.04181 0.27118 6 1PX 0.00237 0.02521 -0.01532 0.17051 -0.00627 7 1PY -0.00001 -0.10112 -0.08821 0.03804 -0.00906 8 1PZ -0.00027 0.00079 -0.00667 0.04356 -0.00421 9 3 C 1S 0.02322 0.33721 0.18522 0.37452 0.12469 10 1PX 0.02861 -0.03666 -0.10665 0.14669 -0.04121 11 1PY -0.00814 -0.09854 0.01907 0.04582 0.14191 12 1PZ -0.00084 -0.02151 -0.02064 0.03108 -0.02176 13 4 C 1S 0.03102 0.41663 0.06798 0.14881 -0.27533 14 1PX 0.03176 -0.01040 -0.15974 0.11008 -0.01633 15 1PY 0.00539 0.04030 0.05577 0.12454 0.14727 16 1PZ 0.00015 -0.01398 -0.01459 0.04085 -0.01116 17 5 C 1S 0.00042 0.28780 0.20462 -0.19114 -0.24962 18 1PX 0.00482 0.04138 -0.05967 0.12065 -0.08513 19 1PY 0.00045 0.10463 0.08877 -0.02626 0.00402 20 1PZ 0.00029 0.01465 -0.00474 0.02871 -0.02442 21 6 C 1S -0.00202 0.23170 0.28201 -0.34696 -0.01834 22 1PX -0.00029 0.08733 0.06575 -0.02561 -0.05781 23 1PY -0.00011 0.04358 0.06357 -0.03684 0.09345 24 1PZ -0.00023 0.02330 0.02049 -0.00806 -0.00961 25 7 H 1S 0.02032 0.05151 0.02617 0.21115 0.03564 26 8 H 1S -0.00064 0.06028 0.09230 -0.10249 0.07889 27 9 H 1S -0.00040 0.06895 0.08995 0.03750 0.12056 28 10 C 1S 0.06836 0.10030 0.09222 0.48168 0.11359 29 1PX 0.03865 -0.08177 0.00465 -0.08918 -0.06364 30 1PY -0.05317 -0.04522 0.01178 -0.02531 0.00798 31 1PZ -0.04182 0.01597 -0.03726 -0.00760 -0.02225 32 11 C 1S 0.08113 0.28524 -0.21329 0.09203 -0.32392 33 1PX 0.03821 -0.04149 -0.06920 -0.05007 0.05225 34 1PY 0.04890 0.07321 -0.03540 0.04860 -0.00056 35 1PZ -0.02677 -0.03534 0.03504 0.02495 -0.00366 36 12 H 1S 0.00089 0.08891 0.05054 -0.07155 -0.11939 37 13 H 1S -0.00062 0.06305 0.08720 -0.13787 -0.00894 38 14 H 1S 0.02136 0.10487 -0.08268 0.01479 -0.14631 39 15 O 1S 0.35817 -0.34216 0.48950 0.14878 -0.41672 40 1PX -0.20050 0.05735 -0.09396 -0.08502 -0.13635 41 1PY -0.28491 0.03505 -0.00168 0.08680 -0.01190 42 1PZ 0.01213 0.03626 -0.02166 0.06822 -0.05775 43 16 S 1S 0.42932 0.17474 -0.26486 -0.10925 -0.19810 44 1PX -0.17321 -0.13657 0.15305 -0.00018 -0.02502 45 1PY 0.23689 -0.08325 0.09829 0.00023 0.01932 46 1PZ -0.09583 0.03427 -0.00752 0.07726 -0.07051 47 1D 0 -0.02764 -0.00431 0.00263 -0.00541 0.00585 48 1D+1 0.02425 0.00180 -0.01259 -0.02156 0.02851 49 1D-1 -0.04126 0.00343 0.00427 0.01713 -0.00376 50 1D+2 -0.02330 0.03115 -0.03731 -0.00334 0.01720 51 1D-2 -0.04783 -0.00105 0.00826 0.01074 -0.04190 52 17 O 1S 0.56846 0.09135 -0.16558 -0.08829 0.45129 53 1PX 0.30327 -0.15489 0.12528 -0.09348 -0.10015 54 1PY 0.01350 -0.19205 0.29681 0.16404 0.00213 55 1PZ 0.14830 0.05686 -0.02666 0.09752 -0.04244 56 18 H 1S 0.01527 0.02917 0.05398 0.21105 0.06242 57 19 H 1S 0.03038 0.10953 -0.08567 0.04991 -0.14132 6 7 8 9 10 O O O O O Eigenvalues -- -0.94763 -0.88474 -0.83985 -0.78417 -0.73181 1 1 C 1S 0.26513 0.10832 0.33317 0.10183 -0.24823 2 1PX 0.05628 -0.13079 -0.08381 -0.11062 0.06293 3 1PY 0.11823 -0.19841 0.04541 -0.19641 -0.17472 4 1PZ 0.02238 -0.04334 -0.01906 -0.03821 0.00455 5 2 C 1S 0.34575 -0.25973 -0.01922 -0.29785 0.09681 6 1PX -0.06787 -0.04075 -0.22516 0.02957 0.29270 7 1PY -0.00182 0.02371 0.00570 -0.18512 0.00523 8 1PZ -0.01092 -0.01034 -0.06207 -0.00583 0.06865 9 3 C 1S 0.04549 -0.12910 -0.21027 0.20911 0.23105 10 1PX -0.11477 0.22167 0.08371 0.10201 -0.10939 11 1PY 0.11817 0.12138 -0.05235 -0.30183 0.12776 12 1PZ 0.00005 0.06022 -0.00638 0.00306 -0.03967 13 4 C 1S -0.21018 -0.25956 0.05512 0.18855 -0.19684 14 1PX 0.09697 0.05301 0.21433 0.07591 0.11648 15 1PY 0.06633 -0.01809 -0.12982 0.31918 0.14466 16 1PZ 0.02898 0.00596 0.05376 0.03215 0.04572 17 5 C 1S -0.34059 0.03087 -0.21051 -0.31114 -0.12010 18 1PX -0.02204 -0.23301 0.08407 -0.00283 -0.27762 19 1PY -0.01180 -0.02709 -0.02209 0.18244 -0.00994 20 1PZ -0.00691 -0.05999 0.02056 0.00825 -0.06645 21 6 C 1S -0.10740 0.40326 -0.01736 0.10475 0.25585 22 1PX -0.09106 -0.07243 -0.13243 -0.13217 -0.06702 23 1PY 0.14671 -0.01397 0.18713 0.18483 -0.15973 24 1PZ -0.01371 -0.01885 -0.02185 -0.02202 -0.02385 25 7 H 1S 0.00716 0.23979 -0.03891 -0.08110 -0.18549 26 8 H 1S 0.12202 0.06556 0.20513 0.05161 -0.19631 27 9 H 1S 0.15894 -0.10103 0.00106 -0.24695 0.03892 28 10 C 1S -0.03737 0.44809 -0.02194 -0.13690 -0.20802 29 1PX -0.02089 0.01211 0.09522 -0.02895 -0.09848 30 1PY 0.02871 0.06249 -0.02758 -0.16512 -0.09427 31 1PZ 0.05393 0.06715 -0.07756 -0.02879 -0.13948 32 11 C 1S 0.09613 -0.00355 0.40477 -0.15070 0.23329 33 1PX 0.15603 0.12218 -0.07710 -0.04052 0.15937 34 1PY 0.00826 0.00153 -0.05492 0.16743 -0.08755 35 1PZ -0.00108 0.01049 0.06391 -0.01090 0.08856 36 12 H 1S -0.14845 0.02572 -0.07751 -0.24945 -0.05237 37 13 H 1S -0.04884 0.22177 0.00112 0.05526 0.20534 38 14 H 1S 0.03550 -0.00403 0.19829 -0.16093 0.13986 39 15 O 1S 0.14482 -0.05080 0.07095 0.07494 0.05516 40 1PX 0.21977 -0.00231 -0.22931 0.08971 -0.10961 41 1PY -0.03218 0.05524 0.12251 -0.00570 0.04855 42 1PZ 0.08165 0.13007 -0.04361 0.05084 -0.11566 43 16 S 1S 0.40509 0.14668 -0.27512 -0.00558 -0.02093 44 1PX 0.00101 -0.02685 -0.08031 0.00996 -0.04485 45 1PY -0.02542 -0.02277 -0.09401 0.07436 -0.13057 46 1PZ 0.04106 0.07421 0.09419 -0.00256 0.07344 47 1D 0 -0.00490 -0.00718 -0.00157 -0.00658 0.00587 48 1D+1 -0.01313 -0.01120 -0.02462 0.00056 -0.02632 49 1D-1 -0.00151 0.01330 0.00669 0.00798 -0.00454 50 1D+2 -0.00488 0.00441 0.00411 0.00509 -0.00166 51 1D-2 0.02868 0.00409 0.01441 -0.00719 0.02997 52 17 O 1S -0.37615 -0.09609 0.14245 -0.03414 0.03293 53 1PX 0.08633 -0.06073 -0.09778 -0.06918 -0.03139 54 1PY -0.18962 -0.01740 0.25725 -0.06022 0.15978 55 1PZ 0.05503 0.12639 -0.00198 0.07861 -0.06287 56 18 H 1S -0.00638 0.22406 -0.01585 -0.15621 -0.12504 57 19 H 1S 0.06339 0.02363 0.20633 -0.08288 0.18270 11 12 13 14 15 O O O O O Eigenvalues -- -0.68406 -0.64905 -0.62297 -0.59325 -0.58088 1 1 C 1S -0.02878 -0.02597 -0.01225 0.11853 0.07874 2 1PX 0.09487 -0.14939 0.22148 -0.28236 0.06679 3 1PY 0.12077 0.09264 -0.12539 0.07510 0.28217 4 1PZ 0.01597 -0.03946 0.02874 -0.10556 0.05803 5 2 C 1S 0.09056 0.08630 -0.02805 -0.12345 -0.05127 6 1PX -0.09545 0.01675 -0.00017 0.10333 -0.27665 7 1PY 0.04168 0.23890 -0.19641 -0.00550 -0.09748 8 1PZ -0.05841 0.00327 -0.04897 -0.04626 -0.02755 9 3 C 1S -0.08419 0.02957 -0.09517 0.16950 0.07070 10 1PX 0.02239 0.11490 -0.10538 0.12524 0.18691 11 1PY -0.05064 0.06549 0.00019 0.07179 -0.18693 12 1PZ -0.10757 -0.00668 -0.11622 -0.11400 0.13272 13 4 C 1S -0.07533 0.04473 -0.07861 -0.02102 -0.11174 14 1PX -0.01631 0.22793 -0.08096 -0.10437 0.03762 15 1PY 0.04947 -0.04750 0.00181 0.04225 0.26683 16 1PZ -0.06882 -0.01208 -0.12719 -0.15571 0.11182 17 5 C 1S 0.10710 -0.00508 -0.02108 0.11124 0.11663 18 1PX -0.07570 -0.03540 -0.01722 0.15189 -0.28160 19 1PY -0.04272 -0.19453 0.19102 -0.17083 -0.13973 20 1PZ -0.04429 -0.04639 -0.03789 -0.03862 -0.03416 21 6 C 1S -0.04470 0.08072 -0.01774 -0.11492 -0.09200 22 1PX 0.11397 -0.19636 0.21196 -0.08070 0.22848 23 1PY -0.10103 -0.16777 0.14414 0.04240 -0.18659 24 1PZ 0.01138 -0.06795 0.03804 -0.05544 0.07005 25 7 H 1S -0.15992 -0.03585 0.00617 -0.22851 0.14378 26 8 H 1S -0.03115 0.10337 -0.17419 0.26287 0.08441 27 9 H 1S 0.06852 0.19683 -0.14279 -0.07115 -0.08846 28 10 C 1S -0.08431 -0.04141 0.06104 -0.01240 0.01103 29 1PX 0.17996 -0.09628 0.09855 -0.18130 -0.08228 30 1PY -0.19163 -0.04370 0.20886 0.01696 -0.19906 31 1PZ -0.22987 -0.00778 -0.05177 -0.29375 0.19276 32 11 C 1S -0.10714 -0.00133 0.03466 -0.09896 0.00313 33 1PX 0.10780 -0.19918 0.13552 0.16396 0.18832 34 1PY 0.12406 0.10752 -0.07716 -0.06637 0.06889 35 1PZ -0.02348 -0.11399 -0.12067 -0.20529 0.18457 36 12 H 1S 0.07287 0.12024 -0.13163 0.17936 0.14444 37 13 H 1S -0.04747 0.21099 -0.18030 -0.02014 -0.11936 38 14 H 1S -0.11345 -0.03725 0.08688 0.04688 -0.07444 39 15 O 1S 0.02617 0.31264 0.31369 0.03630 0.10309 40 1PX -0.11929 0.33980 0.15486 -0.09716 0.06865 41 1PY 0.18628 0.16201 0.37169 0.12171 0.05611 42 1PZ 0.42391 0.01233 -0.03519 -0.17731 -0.21949 43 16 S 1S 0.05209 -0.19241 0.00915 0.31317 0.02564 44 1PX -0.08584 -0.09943 -0.13620 0.06177 -0.00627 45 1PY 0.03670 0.12868 -0.10943 -0.22752 -0.08496 46 1PZ 0.24948 -0.14385 -0.06761 -0.00931 0.00701 47 1D 0 -0.04025 -0.00618 0.01266 0.01975 0.02570 48 1D+1 -0.02683 0.03218 0.01372 -0.02639 -0.01734 49 1D-1 0.05267 0.00179 0.01066 0.01944 -0.01087 50 1D+2 0.01440 0.04083 0.05073 0.00694 0.01132 51 1D-2 -0.02089 -0.01068 0.02168 0.04940 0.03204 52 17 O 1S -0.00411 0.17207 0.22555 -0.01698 0.07116 53 1PX -0.28791 -0.21795 -0.26685 -0.11302 -0.06540 54 1PY 0.10150 -0.31875 -0.17874 0.17277 0.02315 55 1PZ 0.48368 -0.04941 -0.17080 -0.14754 -0.19842 56 18 H 1S -0.11809 -0.03428 0.17617 0.06878 -0.16901 57 19 H 1S -0.04578 -0.10474 -0.03313 -0.15036 0.15472 16 17 18 19 20 O O O O O Eigenvalues -- -0.56181 -0.52595 -0.52308 -0.51619 -0.50161 1 1 C 1S -0.12974 -0.01506 0.01273 -0.05470 0.01741 2 1PX 0.03023 -0.34071 -0.01530 -0.10083 0.18665 3 1PY 0.11560 -0.07097 -0.15660 0.02181 -0.28721 4 1PZ 0.00089 0.00472 -0.04893 -0.00771 0.09072 5 2 C 1S 0.07416 -0.03635 -0.04158 0.03460 0.07205 6 1PX -0.17779 0.18946 -0.03327 0.04340 0.02096 7 1PY 0.32407 0.20212 0.33167 0.09426 -0.03295 8 1PZ -0.04875 0.16478 -0.03530 0.06181 0.07562 9 3 C 1S -0.16831 -0.00325 -0.01342 0.00657 -0.06696 10 1PX 0.05722 -0.13888 0.36229 -0.08749 -0.00839 11 1PY -0.24354 0.04897 0.19754 -0.08398 0.16152 12 1PZ -0.03459 0.11311 0.03551 0.05129 0.09144 13 4 C 1S 0.21139 0.00037 -0.03787 0.00076 0.00865 14 1PX 0.02512 -0.32283 0.00229 -0.19463 0.14404 15 1PY 0.09435 -0.03358 -0.12230 0.04617 -0.21535 16 1PZ -0.01405 0.13906 -0.06805 -0.12847 0.06781 17 5 C 1S -0.07758 0.08269 0.05105 -0.02313 0.00414 18 1PX -0.05973 0.13478 -0.06691 0.12654 0.15035 19 1PY 0.27813 0.13404 0.30051 0.09995 -0.22790 20 1PZ -0.00948 0.19362 -0.04146 -0.01134 0.07041 21 6 C 1S 0.10982 -0.03402 0.05260 0.00790 0.02218 22 1PX -0.03170 -0.05090 0.34128 -0.13188 -0.11569 23 1PY -0.20332 0.08618 0.20155 -0.04726 0.25966 24 1PZ -0.02769 0.10035 0.05832 -0.05132 0.03590 25 7 H 1S -0.01765 0.02359 -0.06801 0.33345 0.12552 26 8 H 1S -0.04932 0.18242 -0.02998 0.04297 -0.22794 27 9 H 1S 0.27944 0.12791 0.22038 0.08389 0.01290 28 10 C 1S 0.01291 -0.04557 0.01422 0.00290 -0.01207 29 1PX 0.11031 0.05142 -0.28224 0.18229 0.00122 30 1PY 0.19046 0.03303 -0.26979 -0.29661 -0.18316 31 1PZ -0.04945 0.04232 -0.06044 0.38983 0.14901 32 11 C 1S -0.04958 -0.05038 0.02654 -0.03167 -0.06155 33 1PX 0.01296 0.19789 -0.03864 0.14467 -0.07817 34 1PY 0.23497 0.06381 -0.06923 -0.28132 0.37637 35 1PZ -0.05929 0.42635 -0.05863 -0.30323 -0.03287 36 12 H 1S -0.24088 -0.05968 -0.18852 -0.07192 0.16401 37 13 H 1S 0.15751 -0.03876 -0.26799 0.11299 -0.02630 38 14 H 1S -0.16739 -0.17076 0.06552 0.24617 -0.27352 39 15 O 1S -0.02339 0.08309 0.00819 0.05349 0.03987 40 1PX -0.16001 0.08978 0.10381 -0.09761 -0.10146 41 1PY 0.10266 0.15517 -0.12766 0.11391 0.15363 42 1PZ -0.17910 0.06346 -0.07033 0.03018 -0.16569 43 16 S 1S 0.22080 0.02490 -0.01003 0.01276 0.20228 44 1PX 0.03280 -0.00633 0.05040 -0.06061 0.01925 45 1PY -0.17438 0.02236 0.03405 -0.12981 -0.13665 46 1PZ 0.00606 0.12890 -0.03073 0.00737 0.07487 47 1D 0 0.03000 0.01986 -0.01041 -0.00922 0.02734 48 1D+1 -0.01963 0.00023 -0.01387 0.00042 -0.02721 49 1D-1 0.01019 0.00001 -0.00090 0.01423 0.02625 50 1D+2 0.01601 0.01897 -0.01598 0.00005 0.03187 51 1D-2 0.02779 -0.00775 0.01988 0.01110 0.02219 52 17 O 1S -0.04156 0.15271 -0.01970 0.03652 0.01578 53 1PX 0.00894 -0.11637 -0.05414 -0.04133 -0.10234 54 1PY 0.13373 -0.04485 0.03947 0.04662 0.14244 55 1PZ -0.17966 -0.04218 0.02397 0.01411 -0.10399 56 18 H 1S 0.15549 -0.00193 -0.16344 -0.30904 -0.17652 57 19 H 1S -0.06295 0.30108 -0.03259 -0.18563 -0.06924 21 22 23 24 25 O O O O O Eigenvalues -- -0.47495 -0.47051 -0.44307 -0.43589 -0.37413 1 1 C 1S 0.01907 -0.02039 0.00088 0.00754 0.00674 2 1PX -0.15812 0.19344 -0.06025 -0.21837 0.09213 3 1PY -0.00769 0.03007 0.32176 -0.04710 0.02461 4 1PZ 0.34586 0.25495 0.01732 -0.00602 -0.35863 5 2 C 1S -0.03083 0.02528 0.00405 0.00154 0.00198 6 1PX -0.05239 -0.25672 0.07325 0.20804 0.06264 7 1PY 0.00692 -0.05985 -0.31053 0.03534 0.01285 8 1PZ 0.35067 0.08945 0.01355 0.08998 -0.24107 9 3 C 1S 0.03939 -0.00891 -0.00885 -0.01255 0.05203 10 1PX -0.04284 0.14801 -0.07729 -0.22757 0.02944 11 1PY 0.00770 -0.03736 0.36417 -0.06908 0.02102 12 1PZ 0.29174 0.12013 -0.00140 -0.05433 0.11778 13 4 C 1S -0.00922 0.02232 0.00159 0.01652 0.00650 14 1PX 0.04702 -0.14989 0.01987 0.26908 -0.01844 15 1PY 0.00778 -0.03850 -0.34954 0.05355 -0.04362 16 1PZ 0.22190 0.12417 -0.02508 0.06018 0.35710 17 5 C 1S 0.00684 -0.05288 0.00347 -0.02105 -0.02564 18 1PX -0.19722 0.10553 -0.02124 -0.27554 -0.10210 19 1PY 0.00182 0.00117 0.32655 -0.05994 -0.01331 20 1PZ 0.25493 0.23769 0.02515 -0.04893 0.17216 21 6 C 1S -0.00016 0.02824 0.00117 0.00000 0.01185 22 1PX 0.05902 -0.25231 0.03425 0.22343 0.07267 23 1PY -0.01687 -0.06738 -0.32144 0.02686 -0.00014 24 1PZ 0.37016 0.15769 0.00522 0.10086 -0.13514 25 7 H 1S -0.11377 -0.09287 0.03069 0.10005 -0.03206 26 8 H 1S 0.06435 -0.17343 0.16834 0.14745 0.00550 27 9 H 1S 0.00203 -0.01911 -0.27162 0.02724 -0.00206 28 10 C 1S -0.02711 0.05003 0.01698 -0.04336 0.03185 29 1PX -0.03719 -0.09869 -0.09720 0.23599 0.07362 30 1PY 0.06278 -0.05421 -0.11962 0.09195 -0.11902 31 1PZ -0.10438 -0.14265 0.02929 0.09986 -0.06983 32 11 C 1S 0.01034 -0.05814 0.03618 0.04898 -0.09077 33 1PX -0.03971 -0.06582 -0.13585 -0.24871 -0.28330 34 1PY 0.00856 -0.28829 0.17701 -0.00733 -0.19169 35 1PZ -0.26501 0.05409 -0.02861 -0.10339 0.14305 36 12 H 1S -0.01450 -0.03025 -0.27621 0.03016 -0.01417 37 13 H 1S -0.10009 0.18357 0.12130 -0.19030 -0.01958 38 14 H 1S 0.06663 0.15580 -0.11675 0.05892 0.05558 39 15 O 1S 0.01120 -0.00044 0.01466 -0.03640 -0.01165 40 1PX -0.17074 0.21284 0.00783 0.08828 -0.21374 41 1PY 0.15655 -0.09509 0.02552 -0.12775 0.37979 42 1PZ -0.03095 0.13836 -0.04261 0.20250 0.14020 43 16 S 1S -0.05936 0.19040 0.06694 0.17923 0.17829 44 1PX -0.19798 0.32299 0.02219 0.32085 0.15368 45 1PY -0.10863 0.08167 -0.00751 0.08008 -0.09654 46 1PZ -0.08044 0.00512 0.04727 0.05489 -0.24883 47 1D 0 -0.01072 0.00073 0.00426 0.00314 0.04695 48 1D+1 0.02880 -0.02015 -0.01422 -0.03534 0.08986 49 1D-1 -0.00255 0.03146 0.01502 0.04187 0.03189 50 1D+2 0.03167 -0.03874 0.01086 -0.04231 0.05336 51 1D-2 -0.04670 0.05035 0.01066 0.07717 -0.12417 52 17 O 1S -0.08513 0.13911 0.01864 0.11090 -0.00436 53 1PX 0.14927 -0.26593 -0.07327 -0.23369 0.13023 54 1PY -0.10807 0.14907 0.06567 0.22798 -0.14782 55 1PZ 0.13441 -0.09962 -0.00455 -0.20241 -0.03642 56 18 H 1S 0.05919 0.02271 -0.10203 0.01950 -0.07570 57 19 H 1S -0.20004 -0.00232 -0.02758 -0.09671 -0.00678 26 27 28 29 30 O O O O V Eigenvalues -- -0.36123 -0.33802 -0.32294 -0.27385 -0.03772 1 1 C 1S 0.00550 0.00209 0.00837 0.00992 -0.01086 2 1PX 0.02170 -0.08990 0.06615 0.00905 -0.01700 3 1PY 0.00877 -0.01759 0.01748 0.00409 -0.00943 4 1PZ -0.00805 0.37899 -0.15362 0.05483 -0.00356 5 2 C 1S -0.01242 0.00332 -0.01156 -0.02469 0.03925 6 1PX -0.14193 -0.03614 -0.01429 -0.02345 0.00451 7 1PY -0.02259 -0.00527 0.00587 0.01991 -0.02815 8 1PZ 0.44606 0.14223 -0.08810 -0.09380 0.18609 9 3 C 1S 0.02942 0.03428 0.04000 0.05902 -0.02586 10 1PX -0.06231 0.11538 0.05828 0.10556 -0.00602 11 1PY -0.00326 0.04248 0.06037 0.02421 -0.02227 12 1PZ 0.49046 -0.25845 0.14122 -0.05967 -0.11551 13 4 C 1S 0.00693 -0.00278 -0.00110 0.02173 -0.03248 14 1PX 0.00713 0.09028 -0.05819 0.04661 -0.05038 15 1PY -0.01058 0.01066 -0.02365 0.01670 -0.02315 16 1PZ 0.00695 -0.35215 0.12134 -0.09718 0.11571 17 5 C 1S -0.00257 -0.00081 0.02428 -0.01554 0.00206 18 1PX 0.11561 0.05429 0.01145 -0.01799 -0.02247 19 1PY 0.03837 0.01662 0.00615 -0.00666 -0.00219 20 1PZ -0.47761 -0.23831 0.14896 -0.01256 0.09581 21 6 C 1S 0.00374 0.00257 -0.00237 0.00705 -0.00399 22 1PX 0.11681 -0.03508 -0.01105 -0.01483 0.04003 23 1PY 0.02097 -0.01002 0.00441 -0.00606 0.00842 24 1PZ -0.46985 0.16247 -0.03770 0.09945 -0.17382 25 7 H 1S -0.08479 -0.00514 -0.06309 0.00710 -0.09545 26 8 H 1S -0.00935 -0.00133 -0.01479 -0.01175 0.01145 27 9 H 1S -0.00507 -0.00021 -0.00808 0.00042 0.00385 28 10 C 1S -0.03446 0.07933 0.00489 -0.10084 0.28835 29 1PX -0.06248 0.11479 -0.03388 -0.19409 0.46028 30 1PY 0.05324 -0.16094 -0.01973 0.10130 -0.32221 31 1PZ -0.05012 -0.07511 -0.03995 0.11442 -0.33223 32 11 C 1S -0.01788 -0.02064 0.08464 -0.05302 0.01509 33 1PX -0.04542 -0.09364 0.24268 -0.11221 0.01562 34 1PY -0.03257 -0.03150 0.18688 -0.10261 -0.00733 35 1PZ 0.02228 0.21951 -0.18586 -0.02735 -0.04512 36 12 H 1S -0.00669 -0.00280 -0.00179 -0.00071 -0.00356 37 13 H 1S 0.00417 -0.00148 0.01592 -0.00334 -0.00073 38 14 H 1S 0.00947 -0.05820 -0.05283 0.06260 0.04116 39 15 O 1S 0.00337 -0.02408 0.02149 -0.01226 -0.10552 40 1PX -0.03033 -0.21734 -0.10763 -0.11282 0.11921 41 1PY 0.08294 0.12968 -0.20813 0.25234 0.00896 42 1PZ 0.10537 0.28113 0.54949 0.05269 -0.29718 43 16 S 1S 0.04582 0.03765 -0.14017 0.04655 0.00440 44 1PX 0.06020 0.08125 -0.21950 0.03876 -0.14047 45 1PY 0.01213 -0.05093 -0.02568 0.26533 0.35125 46 1PZ 0.05939 -0.30844 0.00994 0.71666 0.14714 47 1D 0 0.01044 0.04448 -0.00124 0.08691 0.07068 48 1D+1 0.01783 0.04927 -0.04474 0.15430 0.01431 49 1D-1 0.01028 0.00575 -0.01712 -0.03011 -0.02517 50 1D+2 0.00628 0.00412 -0.08584 0.06620 0.03393 51 1D-2 -0.01499 -0.03951 0.16904 -0.11254 0.06312 52 17 O 1S 0.04690 -0.07542 -0.03075 0.06163 -0.11930 53 1PX -0.00242 0.14466 0.02784 0.23054 0.04717 54 1PY 0.00649 -0.15579 -0.02052 -0.13085 -0.07020 55 1PZ -0.03275 -0.26230 -0.52453 -0.21814 -0.22457 56 18 H 1S 0.04401 -0.10256 -0.02557 -0.00294 -0.05562 57 19 H 1S -0.00058 0.15758 -0.06072 -0.06613 -0.04160 31 32 33 34 35 V V V V V Eigenvalues -- 0.00739 0.00837 0.02260 0.05785 0.08701 1 1 C 1S -0.00091 0.00016 -0.00170 0.00590 -0.00694 2 1PX 0.04825 -0.12278 0.00232 -0.03017 0.06145 3 1PY 0.01388 -0.02623 0.00126 0.00142 0.00506 4 1PZ -0.18651 0.49326 -0.01477 0.15925 -0.30004 5 2 C 1S 0.00684 0.00312 -0.01743 -0.01611 -0.00459 6 1PX 0.08754 0.11760 -0.02404 0.00269 -0.09207 7 1PY 0.01388 0.02190 0.00932 0.01777 -0.01405 8 1PZ -0.31334 -0.44330 -0.00446 -0.07887 0.28006 9 3 C 1S 0.02441 -0.00537 -0.00934 0.02583 -0.01890 10 1PX -0.10629 0.00360 -0.02957 0.04051 0.01161 11 1PY -0.01643 0.00011 -0.01479 0.05271 -0.02341 12 1PZ 0.53170 -0.04302 0.00349 -0.02265 -0.27324 13 4 C 1S -0.01995 0.00744 -0.04029 0.00230 0.04276 14 1PX 0.04510 -0.12282 -0.05820 0.00886 -0.05569 15 1PY 0.00299 -0.04200 0.03165 0.03735 -0.03024 16 1PZ -0.21679 0.51872 -0.02755 0.01882 0.17937 17 5 C 1S 0.00904 -0.00717 -0.00630 0.03369 -0.03556 18 1PX 0.08921 0.09596 -0.00843 0.01195 0.01163 19 1PY 0.02749 0.02403 -0.00082 0.01772 -0.01524 20 1PZ -0.29921 -0.42745 -0.00615 0.10831 -0.24400 21 6 C 1S 0.00147 0.00118 -0.00428 -0.00504 0.00376 22 1PX -0.12614 0.01887 -0.01115 0.03457 -0.06777 23 1PY -0.02713 0.00035 0.00375 0.01783 -0.01986 24 1PZ 0.51762 -0.06423 0.01567 -0.17081 0.27836 25 7 H 1S -0.09806 0.00075 0.06688 0.01919 0.04030 26 8 H 1S 0.00242 0.00110 -0.00476 -0.00714 -0.00112 27 9 H 1S 0.00022 0.00066 0.00360 -0.00730 0.00667 28 10 C 1S 0.08043 0.01304 -0.13641 -0.05998 0.02165 29 1PX 0.18767 0.01678 -0.20441 -0.04297 -0.09528 30 1PY -0.09208 -0.01565 0.12853 0.05517 -0.01667 31 1PZ -0.10912 -0.01311 0.12486 0.04707 -0.01359 32 11 C 1S 0.03577 -0.02231 -0.02945 0.20124 -0.01288 33 1PX 0.05263 -0.02629 -0.12593 0.33505 -0.06293 34 1PY 0.03628 -0.02184 -0.09172 0.22860 -0.03755 35 1PZ -0.02822 -0.00294 0.08899 -0.21452 0.04642 36 12 H 1S -0.00087 -0.00044 0.00428 0.00731 0.00179 37 13 H 1S 0.00287 -0.00153 -0.00018 0.01112 -0.01465 38 14 H 1S 0.00109 0.01976 0.03090 0.03945 -0.03099 39 15 O 1S -0.05724 -0.00100 -0.06975 -0.14703 -0.10437 40 1PX 0.06943 0.06643 -0.24024 0.14045 0.38396 41 1PY 0.06444 -0.01805 0.12758 0.38240 0.22214 42 1PZ -0.08323 0.00531 -0.05042 0.06793 0.13689 43 16 S 1S -0.00627 0.01427 0.16015 -0.06361 0.03483 44 1PX 0.05616 -0.14074 -0.39880 0.37343 -0.24851 45 1PY 0.14839 -0.04837 0.54926 0.35346 -0.08999 46 1PZ -0.03375 0.03402 -0.24086 -0.23362 -0.02690 47 1D 0 0.01117 -0.00091 0.07242 -0.03235 0.01199 48 1D+1 -0.01994 -0.01797 -0.13891 -0.07479 -0.05719 49 1D-1 0.00028 0.00422 0.15872 0.00130 0.01037 50 1D+2 0.02549 -0.03294 0.00434 0.10077 -0.11215 51 1D-2 0.02792 0.03292 0.17111 0.05102 0.04677 52 17 O 1S -0.00730 0.00476 -0.21238 0.08133 0.08733 53 1PX 0.03227 0.00130 -0.28102 0.26535 0.31472 54 1PY 0.02581 0.04236 0.16386 0.17701 0.33224 55 1PZ -0.02130 -0.02076 -0.05731 0.08127 -0.00305 56 18 H 1S 0.01633 -0.00164 0.00042 -0.02471 -0.03245 57 19 H 1S 0.03978 -0.09600 0.01445 0.03620 -0.08050 36 37 38 39 40 V V V V V Eigenvalues -- 0.09758 0.10760 0.14306 0.16227 0.16482 1 1 C 1S -0.01457 0.07608 0.03811 0.02186 0.04182 2 1PX 0.04754 0.13000 0.07224 -0.05773 -0.09810 3 1PY 0.00798 0.10783 -0.12761 -0.15644 -0.18751 4 1PZ -0.24395 -0.02858 0.01147 -0.03962 -0.02944 5 2 C 1S 0.01796 -0.05192 0.13044 -0.00296 -0.06257 6 1PX -0.04739 0.04336 0.26466 -0.05972 -0.21174 7 1PY -0.02478 0.07088 -0.16157 -0.16193 -0.05835 8 1PZ 0.22838 0.09981 0.05873 0.01100 -0.07019 9 3 C 1S -0.08491 0.28444 -0.09286 0.25519 0.28211 10 1PX -0.00347 0.46444 0.17085 0.17443 -0.00733 11 1PY -0.00260 0.32537 -0.30783 -0.24794 -0.07106 12 1PZ -0.25644 0.00255 0.02259 -0.05256 0.03002 13 4 C 1S -0.01072 0.01284 0.11033 -0.31548 -0.05453 14 1PX -0.07987 0.11106 0.36491 -0.29012 -0.07442 15 1PY 0.01437 0.05874 -0.33412 -0.24489 -0.25394 16 1PZ 0.37059 0.10802 0.05553 -0.02959 -0.03404 17 5 C 1S 0.02197 0.06313 -0.05723 0.05103 -0.02363 18 1PX 0.10399 0.14701 0.17578 -0.09013 -0.04269 19 1PY 0.04426 0.06188 -0.12312 -0.06439 -0.14146 20 1PZ -0.30146 -0.02155 0.03887 -0.05075 -0.02094 21 6 C 1S -0.00492 0.03541 0.05843 -0.10263 -0.02232 22 1PX -0.07047 0.02926 0.18757 -0.09081 -0.00715 23 1PY -0.01015 0.02024 -0.20644 -0.10415 -0.18552 24 1PZ 0.27436 0.06760 0.03198 -0.01388 -0.01137 25 7 H 1S 0.06698 -0.01332 -0.05140 -0.28794 0.55779 26 8 H 1S 0.00677 -0.01044 0.14766 -0.00619 -0.04765 27 9 H 1S -0.00354 -0.06608 0.09037 0.18761 0.12290 28 10 C 1S 0.00699 -0.27339 -0.02030 -0.07436 -0.22647 29 1PX -0.11470 0.50909 -0.06443 0.12382 0.04552 30 1PY -0.00434 0.30081 -0.07094 -0.14069 0.15521 31 1PZ -0.01810 0.15088 0.06889 0.33216 -0.44263 32 11 C 1S 0.08152 -0.05794 -0.18311 0.15658 0.02348 33 1PX 0.18058 0.05411 0.36674 -0.19615 0.01266 34 1PY 0.12823 -0.05627 -0.24810 0.13003 -0.04051 35 1PZ -0.11328 0.04431 0.09193 -0.11006 -0.06682 36 12 H 1S 0.01246 0.00181 -0.12785 -0.13901 -0.15464 37 13 H 1S 0.00735 0.05075 0.00598 -0.06129 -0.10751 38 14 H 1S 0.08084 0.01782 -0.08957 -0.05135 -0.10584 39 15 O 1S 0.06845 -0.00885 -0.00550 0.00484 -0.00727 40 1PX -0.31575 0.00075 -0.02597 -0.02001 0.00828 41 1PY -0.09905 -0.03323 0.03270 0.00389 -0.02406 42 1PZ -0.07117 -0.05034 0.00412 0.00255 -0.01451 43 16 S 1S -0.05831 0.00679 -0.00467 -0.00086 -0.01048 44 1PX 0.32015 -0.03742 -0.00851 0.03768 0.01341 45 1PY 0.14920 -0.00027 0.05223 -0.00512 0.00384 46 1PZ -0.01952 -0.00602 -0.02213 -0.00612 0.00802 47 1D 0 -0.02786 -0.01093 0.00926 -0.01791 -0.00835 48 1D+1 0.04186 -0.02963 -0.01639 -0.01345 0.02126 49 1D-1 -0.02387 0.00656 -0.01333 0.02330 -0.02843 50 1D+2 0.13737 -0.02230 -0.02859 0.03290 0.00593 51 1D-2 -0.02791 0.01743 0.03672 -0.00457 0.00821 52 17 O 1S -0.05207 -0.00404 -0.00933 0.01000 -0.01009 53 1PX -0.19479 -0.03860 0.00235 -0.00639 -0.00045 54 1PY -0.27548 0.01869 -0.00773 0.00909 -0.03248 55 1PZ 0.01058 0.04207 0.00202 0.00604 0.00502 56 18 H 1S -0.02027 -0.01893 0.11600 0.30693 -0.12397 57 19 H 1S -0.01067 -0.03273 -0.05733 0.05687 0.05663 41 42 43 44 45 V V V V V Eigenvalues -- 0.17122 0.17687 0.17868 0.18380 0.18672 1 1 C 1S -0.02822 0.10285 0.08535 0.19217 -0.20467 2 1PX 0.22281 0.13842 0.20555 0.07762 -0.28988 3 1PY 0.31199 -0.32521 0.13629 -0.23011 -0.10411 4 1PZ 0.07402 0.01953 0.05929 0.00697 -0.07422 5 2 C 1S -0.09163 -0.04527 0.04417 0.08118 0.36812 6 1PX 0.30173 0.09370 0.41197 0.17570 -0.03056 7 1PY 0.07613 -0.12009 -0.01696 -0.06157 -0.31297 8 1PZ 0.07562 0.01068 0.09683 0.03764 -0.03311 9 3 C 1S -0.02240 -0.13651 -0.13180 -0.29778 -0.13205 10 1PX 0.06420 0.05576 0.26745 0.17420 0.23716 11 1PY -0.24040 0.00845 -0.20722 0.24903 -0.12588 12 1PZ 0.01834 0.03064 0.06651 0.06797 0.07086 13 4 C 1S -0.31823 -0.22980 0.08343 0.30953 -0.18802 14 1PX 0.00878 -0.06021 -0.27312 -0.16656 0.22669 15 1PY 0.01205 0.31122 -0.16325 0.19958 0.09373 16 1PZ -0.00334 -0.00588 -0.06512 -0.03755 0.03144 17 5 C 1S 0.05388 -0.02466 -0.04737 -0.03243 0.33817 18 1PX 0.14724 0.35691 -0.34303 -0.24016 -0.04092 19 1PY 0.12259 -0.01275 -0.06434 -0.02483 0.32484 20 1PZ 0.04728 0.09068 -0.09183 -0.05645 0.01890 21 6 C 1S 0.05588 -0.12291 -0.08497 -0.22003 -0.14947 22 1PX 0.09523 0.26446 -0.16347 -0.14580 -0.27113 23 1PY 0.26660 -0.33525 0.12260 -0.21948 0.13379 24 1PZ 0.03523 0.04421 -0.03103 -0.04693 -0.06064 25 7 H 1S 0.32218 -0.01892 -0.02493 0.17871 0.08596 26 8 H 1S 0.09695 0.21979 0.06554 0.02609 -0.05359 27 9 H 1S -0.00290 0.18270 0.01093 -0.01022 0.01824 28 10 C 1S -0.25324 0.12460 0.16635 -0.26200 -0.02441 29 1PX -0.06087 -0.03425 -0.02035 0.01999 -0.01285 30 1PY -0.20723 0.16799 0.30664 -0.25483 0.10211 31 1PZ -0.19383 -0.05047 -0.06336 -0.05617 -0.07910 32 11 C 1S 0.07070 0.07673 0.03972 -0.06493 0.00615 33 1PX -0.14238 -0.21446 -0.04687 0.00255 -0.00399 34 1PY 0.09377 0.18020 0.00170 0.05618 0.04220 35 1PZ -0.02801 -0.00193 -0.10118 0.00457 0.12541 36 12 H 1S 0.08787 -0.01823 -0.01296 0.00720 0.05573 37 13 H 1S 0.21694 0.16601 -0.01015 -0.07708 -0.04760 38 14 H 1S 0.02039 0.12879 -0.07770 0.12563 0.09953 39 15 O 1S -0.00944 0.00068 0.00383 -0.00726 -0.00461 40 1PX 0.03085 0.03164 -0.00472 0.00937 0.02218 41 1PY 0.00182 -0.00902 -0.00512 0.00237 0.00201 42 1PZ 0.02342 0.01317 -0.00427 0.00731 0.01329 43 16 S 1S -0.00167 0.00754 -0.00105 -0.00333 0.00388 44 1PX -0.00846 -0.01588 0.01536 -0.00837 -0.02026 45 1PY -0.02415 -0.03338 0.00636 -0.00380 -0.01568 46 1PZ 0.00309 0.00812 0.00308 -0.00626 -0.00151 47 1D 0 0.01702 0.00643 -0.01792 0.01876 0.01598 48 1D+1 0.02659 0.01324 0.00656 0.00641 0.00177 49 1D-1 0.00305 0.01447 -0.00861 0.00733 -0.00289 50 1D+2 0.00941 0.01504 0.01183 -0.00406 -0.00992 51 1D-2 -0.02951 -0.04060 0.01035 -0.01423 -0.02363 52 17 O 1S -0.00969 0.00478 0.00639 -0.01071 -0.00248 53 1PX 0.03967 0.01546 -0.00895 0.01449 0.02086 54 1PY 0.01414 0.03025 -0.00519 0.00370 0.02027 55 1PZ -0.03010 -0.00726 0.01816 -0.01809 -0.00833 56 18 H 1S 0.29423 -0.24945 -0.38991 0.35545 -0.08288 57 19 H 1S -0.00048 -0.00741 0.10415 0.03618 -0.14448 46 47 48 49 50 V V V V V Eigenvalues -- 0.20206 0.20418 0.20985 0.22003 0.22373 1 1 C 1S -0.33322 -0.14430 -0.28913 -0.22411 0.04936 2 1PX -0.08571 0.01863 0.07144 0.11255 -0.32017 3 1PY -0.03321 0.06461 0.03338 -0.29179 0.05804 4 1PZ -0.02135 0.01175 0.02104 0.01299 -0.07614 5 2 C 1S 0.36311 0.12716 -0.22533 0.19402 0.13223 6 1PX -0.07388 -0.00221 -0.10736 -0.18494 -0.02595 7 1PY -0.02576 0.05619 -0.40412 0.19623 -0.09171 8 1PZ -0.01784 -0.00386 -0.04790 -0.03620 -0.01108 9 3 C 1S -0.11212 0.03139 0.01981 0.08848 -0.00077 10 1PX 0.18200 0.07737 0.00972 0.00362 0.08317 11 1PY 0.00706 -0.07199 0.13937 -0.00335 -0.04069 12 1PZ 0.03179 0.03325 0.00806 0.00073 0.01449 13 4 C 1S -0.00426 0.01692 0.15050 0.05338 0.08419 14 1PX -0.13328 -0.19585 -0.05148 -0.08237 -0.06218 15 1PY 0.10555 -0.11636 -0.08133 -0.10573 -0.14447 16 1PZ 0.02189 -0.11417 -0.02120 -0.04074 -0.01316 17 5 C 1S -0.19337 -0.19166 -0.28343 -0.04191 -0.15506 18 1PX 0.17142 0.03698 -0.11219 -0.18821 -0.05737 19 1PY -0.07177 -0.18732 0.17411 0.00280 -0.09850 20 1PZ 0.02457 0.01873 -0.01207 -0.04203 -0.02097 21 6 C 1S 0.32441 0.30873 0.06853 -0.31985 -0.12704 22 1PX 0.07239 0.00483 0.03389 0.17473 0.34904 23 1PY -0.01375 -0.04280 0.13924 0.15709 0.14585 24 1PZ 0.01732 -0.01037 0.01312 0.05130 0.09311 25 7 H 1S 0.02587 0.02767 0.00636 0.00935 -0.00132 26 8 H 1S 0.21335 0.10908 0.25652 0.35928 -0.30478 27 9 H 1S -0.25759 -0.14722 0.50277 -0.30176 -0.01078 28 10 C 1S -0.05504 -0.02114 -0.03196 -0.02253 -0.01141 29 1PX 0.01546 0.01505 0.04339 0.02471 0.01330 30 1PY -0.00211 0.03073 -0.00030 -0.00129 0.03042 31 1PZ -0.00281 -0.01843 0.00713 0.00549 0.00247 32 11 C 1S -0.04323 0.01787 -0.04150 0.15452 -0.30810 33 1PX -0.13010 0.03266 0.06181 0.03860 0.01677 34 1PY -0.07506 0.33629 -0.00385 -0.07771 0.21546 35 1PZ -0.32662 0.37107 0.02932 0.10880 -0.07867 36 12 H 1S 0.09016 -0.04050 0.38674 0.03920 0.00772 37 13 H 1S -0.20475 -0.25811 0.03351 0.41668 0.40625 38 14 H 1S -0.17581 0.43663 0.02200 -0.13097 0.34781 39 15 O 1S -0.00515 0.00464 0.00044 0.00260 -0.00184 40 1PX 0.01455 -0.00284 -0.00879 -0.02508 0.02662 41 1PY 0.00067 -0.00978 -0.00021 0.00824 -0.01565 42 1PZ 0.00320 0.00661 -0.00806 -0.01022 0.00993 43 16 S 1S 0.00263 -0.00552 -0.00263 -0.00252 -0.00147 44 1PX -0.01401 0.01503 0.00537 0.03264 -0.04050 45 1PY -0.00104 -0.01549 0.00496 0.00882 -0.01101 46 1PZ 0.00344 -0.00918 -0.00045 0.00484 -0.01115 47 1D 0 0.00088 0.01064 -0.00740 -0.04377 0.06357 48 1D+1 0.05481 -0.07135 -0.01859 -0.04675 0.02954 49 1D-1 0.02701 -0.01441 -0.00800 -0.03892 0.05134 50 1D+2 -0.00570 0.03362 -0.00687 -0.00011 0.00154 51 1D-2 -0.00217 -0.03646 0.01740 0.05879 -0.08177 52 17 O 1S -0.00440 0.00397 0.00157 0.00863 -0.00959 53 1PX 0.00818 -0.00129 -0.00708 -0.00449 -0.00256 54 1PY 0.02443 -0.01136 -0.01281 -0.03688 0.04085 55 1PZ -0.00188 -0.00499 0.00744 0.01349 -0.01188 56 18 H 1S 0.04342 -0.00872 0.01041 0.02389 -0.01071 57 19 H 1S 0.38393 -0.38683 -0.01239 -0.20128 0.25629 51 52 53 54 55 V V V V V Eigenvalues -- 0.22568 0.22942 0.24746 0.27615 0.28416 1 1 C 1S 0.26395 0.05511 0.00472 -0.00033 -0.00022 2 1PX -0.19224 0.22817 0.00761 0.00036 -0.00085 3 1PY -0.01390 -0.17675 -0.00127 -0.00057 0.00040 4 1PZ -0.04875 0.04615 0.00061 0.00052 -0.00024 5 2 C 1S 0.10377 -0.05117 -0.00140 -0.00193 0.00028 6 1PX 0.08295 -0.04751 0.00531 -0.00302 -0.00059 7 1PY 0.08326 0.25231 0.00602 0.00176 0.00069 8 1PZ 0.02442 0.00459 0.00470 -0.00257 -0.00061 9 3 C 1S 0.00616 0.17816 0.00112 0.00531 0.00388 10 1PX 0.07732 -0.11636 -0.00606 -0.00023 0.00211 11 1PY -0.10551 -0.12096 -0.01940 0.00195 -0.00097 12 1PZ 0.01582 -0.04505 -0.01087 0.00253 0.00215 13 4 C 1S -0.06187 -0.09642 -0.03403 -0.00908 0.00300 14 1PX -0.09998 0.17359 0.03026 -0.00914 -0.01763 15 1PY -0.07462 -0.21485 0.00515 -0.00034 -0.00987 16 1PZ -0.03953 0.04600 -0.00125 -0.00633 -0.00802 17 5 C 1S -0.35949 -0.01483 0.02698 -0.00140 -0.00955 18 1PX 0.05507 -0.05728 0.01137 0.00026 -0.00384 19 1PY 0.30881 0.33564 0.01574 -0.00123 -0.00633 20 1PZ 0.03751 0.00362 0.00628 0.00072 -0.00066 21 6 C 1S -0.00198 -0.10677 -0.00345 0.00037 0.00181 22 1PX 0.10826 -0.20473 -0.01539 0.00069 0.00383 23 1PY -0.23635 -0.15988 -0.00372 -0.00047 -0.00033 24 1PZ 0.01200 -0.05665 -0.00449 0.00036 0.00106 25 7 H 1S 0.01151 -0.02554 0.00964 -0.01255 -0.00018 26 8 H 1S -0.31715 0.19855 0.00252 0.00048 -0.00046 27 9 H 1S -0.12605 -0.16290 -0.00276 -0.00044 -0.00045 28 10 C 1S -0.00671 0.03107 0.00892 -0.01357 0.00269 29 1PX -0.00038 -0.00311 -0.01473 -0.00756 0.00709 30 1PY 0.00940 0.02610 -0.01855 0.01417 -0.00023 31 1PZ -0.00645 0.01240 -0.02197 0.03709 -0.00315 32 11 C 1S 0.20521 -0.32355 -0.17260 -0.01283 0.07365 33 1PX -0.01451 0.04442 -0.13637 -0.02217 0.07487 34 1PY -0.08640 0.15889 0.05056 0.04098 0.06105 35 1PZ 0.06993 -0.09518 0.00089 0.02625 0.04408 36 12 H 1S 0.51937 0.27666 -0.01191 -0.00107 0.00279 37 13 H 1S -0.02934 -0.14557 -0.00861 0.00009 0.00082 38 14 H 1S -0.20118 0.28955 0.13369 0.03776 0.00393 39 15 O 1S 0.00196 -0.00157 -0.00135 -0.00344 -0.01112 40 1PX -0.02253 0.03184 -0.10665 -0.00514 -0.00354 41 1PY 0.01176 -0.01965 0.13654 0.00912 0.02428 42 1PZ -0.00650 0.01101 -0.06590 0.02387 -0.06320 43 16 S 1S -0.00146 0.00014 -0.00465 0.00596 -0.00940 44 1PX 0.03544 -0.05010 0.09483 0.00354 0.02692 45 1PY 0.00605 -0.00882 -0.03265 -0.02120 0.02971 46 1PZ 0.00800 -0.01326 0.10760 -0.06165 -0.01680 47 1D 0 -0.05344 0.08388 -0.38622 0.42461 -0.28046 48 1D+1 -0.04051 0.05476 -0.34826 0.54364 0.63468 49 1D-1 -0.04365 0.06401 -0.14670 -0.46599 0.56850 50 1D+2 0.00529 0.00089 -0.37667 0.05268 -0.39370 51 1D-2 0.06695 -0.10435 0.59520 0.51985 0.11271 52 17 O 1S 0.00904 -0.01239 0.06861 -0.00042 -0.00374 53 1PX 0.00384 -0.00725 0.09922 -0.03545 0.00061 54 1PY -0.03497 0.05180 -0.22159 0.06062 -0.00254 55 1PZ 0.01104 -0.01433 0.05855 0.13147 0.00268 56 18 H 1S -0.00013 -0.02576 -0.00012 0.00434 -0.00242 57 19 H 1S -0.18319 0.26655 0.11953 -0.00850 -0.05851 56 57 V V Eigenvalues -- 0.29174 0.30573 1 1 C 1S 0.00020 -0.00008 2 1PX -0.00083 0.00031 3 1PY 0.00066 -0.00022 4 1PZ -0.00055 -0.00058 5 2 C 1S 0.00104 0.00153 6 1PX 0.00101 0.00118 7 1PY -0.00058 -0.00174 8 1PZ 0.00148 0.00242 9 3 C 1S -0.00051 0.00098 10 1PX 0.00492 0.00541 11 1PY 0.00020 -0.00122 12 1PZ -0.00409 -0.00637 13 4 C 1S -0.00801 0.01157 14 1PX -0.02264 0.02754 15 1PY 0.00857 0.00040 16 1PZ 0.00221 -0.00610 17 5 C 1S -0.00359 0.00537 18 1PX 0.00192 -0.00072 19 1PY -0.00382 0.00398 20 1PZ -0.00098 0.00267 21 6 C 1S 0.00183 -0.00155 22 1PX 0.00176 -0.00186 23 1PY -0.00100 0.00099 24 1PZ 0.00059 -0.00097 25 7 H 1S 0.00469 0.00780 26 8 H 1S -0.00073 0.00023 27 9 H 1S -0.00003 0.00043 28 10 C 1S 0.00914 0.01024 29 1PX 0.00151 0.00648 30 1PY 0.00362 -0.00533 31 1PZ -0.01778 -0.02370 32 11 C 1S 0.07412 -0.06762 33 1PX 0.02363 -0.04371 34 1PY 0.00831 -0.04803 35 1PZ -0.03968 0.04345 36 12 H 1S 0.00108 -0.00143 37 13 H 1S -0.00032 0.00011 38 14 H 1S -0.03967 0.01189 39 15 O 1S 0.02422 0.02497 40 1PX -0.03139 0.03323 41 1PY -0.00823 -0.09490 42 1PZ -0.02743 0.03099 43 16 S 1S -0.05547 -0.03634 44 1PX 0.11821 0.00177 45 1PY -0.04516 -0.12383 46 1PZ 0.03994 0.06422 47 1D 0 0.73710 0.01588 48 1D+1 -0.28016 -0.07020 49 1D-1 0.36661 0.50206 50 1D+2 -0.39870 0.68099 51 1D-2 0.06878 0.45089 52 17 O 1S 0.07206 0.06553 53 1PX 0.05619 0.15076 54 1PY -0.16400 -0.04269 55 1PZ 0.10248 0.03979 56 18 H 1S -0.00760 -0.00115 57 19 H 1S -0.02738 0.01019 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10358 2 1PX -0.06379 1.04425 3 1PY 0.02916 -0.03820 0.99918 4 1PZ -0.01382 -0.00130 -0.01169 1.03393 5 2 C 1S 0.29403 0.41144 0.25575 0.11603 1.10410 6 1PX -0.39249 -0.35476 -0.31632 -0.27349 -0.00983 7 1PY -0.27021 -0.31751 -0.10818 -0.12087 0.06876 8 1PZ -0.11095 -0.26940 -0.11792 0.60136 -0.00029 9 3 C 1S -0.00220 -0.01923 -0.00072 -0.00762 0.30164 10 1PX -0.00020 0.00444 0.00594 0.01007 -0.40238 11 1PY -0.00177 -0.02352 0.00513 -0.00851 0.23156 12 1PZ 0.00248 0.01218 0.00465 -0.03869 -0.09689 13 4 C 1S -0.02520 -0.01383 0.00904 -0.00509 -0.00578 14 1PX 0.01360 -0.01602 -0.01808 0.06866 0.00080 15 1PY -0.00654 -0.01848 -0.01732 0.01748 -0.00400 16 1PZ 0.00606 0.07956 0.01235 -0.30047 -0.00575 17 5 C 1S 0.00098 -0.00898 0.00620 -0.00231 -0.02168 18 1PX 0.00189 0.00819 -0.02375 0.00699 0.00515 19 1PY -0.01189 0.00737 0.01902 0.00284 -0.01573 20 1PZ -0.00061 0.00765 -0.00175 -0.01852 0.00244 21 6 C 1S 0.28966 0.03039 -0.48987 -0.01824 0.00157 22 1PX -0.01440 0.13259 0.04501 -0.12565 -0.00920 23 1PY 0.49174 0.03836 -0.64199 -0.05970 -0.00571 24 1PZ 0.02124 -0.13131 -0.06075 0.62040 0.00049 25 7 H 1S -0.00517 -0.00748 -0.00366 -0.00531 0.02579 26 8 H 1S 0.57085 -0.68804 0.37510 -0.15088 -0.01983 27 9 H 1S -0.01646 -0.01595 -0.00863 -0.00448 0.56961 28 10 C 1S 0.02467 0.03322 0.01789 0.02405 -0.02456 29 1PX -0.03197 -0.04242 -0.02696 0.00504 0.01685 30 1PY -0.01772 -0.02564 -0.01334 -0.02144 0.00436 31 1PZ -0.01307 -0.01507 -0.00907 -0.02549 0.02114 32 11 C 1S 0.00395 0.00172 0.00058 -0.00045 0.02235 33 1PX -0.00859 -0.00134 0.00077 -0.01284 -0.02916 34 1PY 0.00527 0.00268 -0.00189 -0.00504 0.02220 35 1PZ -0.00200 -0.01044 -0.00268 0.03503 -0.00280 36 12 H 1S 0.04397 0.00434 -0.06348 -0.00083 0.00936 37 13 H 1S -0.01995 -0.00386 0.02213 -0.00044 0.04460 38 14 H 1S -0.00036 0.00257 -0.00026 -0.01154 -0.00661 39 15 O 1S 0.00004 0.00121 0.00062 -0.00598 0.00222 40 1PX -0.00076 0.00470 0.00138 -0.01605 -0.00438 41 1PY 0.00100 -0.00139 0.00060 0.00640 0.00314 42 1PZ -0.00066 0.00110 0.00163 -0.01886 0.01155 43 16 S 1S 0.00027 -0.00043 -0.00015 0.00149 0.00459 44 1PX -0.00151 -0.01266 -0.00496 0.03405 0.00200 45 1PY 0.00496 0.00054 0.00090 0.02797 -0.00946 46 1PZ 0.00491 0.00992 0.00470 -0.00400 -0.02003 47 1D 0 0.00197 0.00101 0.00078 0.00902 -0.00504 48 1D+1 0.00230 0.00084 0.00107 0.01130 -0.00721 49 1D-1 -0.00058 -0.00102 -0.00062 -0.00265 0.00553 50 1D+2 0.00114 -0.00074 -0.00017 0.00803 -0.00004 51 1D-2 -0.00050 0.00348 0.00082 -0.01507 0.00145 52 17 O 1S -0.00252 -0.00095 -0.00053 -0.01293 0.00858 53 1PX 0.00229 0.00154 0.00207 0.00838 -0.01684 54 1PY -0.00407 -0.00272 -0.00212 -0.01807 0.01500 55 1PZ -0.00872 -0.01164 -0.00600 -0.00867 0.02454 56 18 H 1S 0.00012 0.00058 -0.00146 -0.00401 -0.00667 57 19 H 1S -0.00209 -0.01388 -0.00235 0.04560 0.00411 6 7 8 9 10 6 1PX 0.96893 7 1PY 0.00406 1.05928 8 1PZ -0.01054 0.00568 0.98589 9 3 C 1S 0.44024 -0.23444 0.10975 1.11986 10 1PX -0.40013 0.29763 -0.23029 0.01529 0.95904 11 1PY 0.32507 -0.06011 0.05484 0.01722 -0.00565 12 1PZ -0.25232 0.04092 0.59249 0.03397 -0.00365 13 4 C 1S -0.00997 0.01500 -0.00369 0.30090 0.02279 14 1PX 0.00259 0.01565 0.00231 -0.01766 0.12788 15 1PY -0.01095 0.01237 -0.00887 0.48729 0.04621 16 1PZ -0.00985 0.00788 -0.00396 0.04490 -0.09910 17 5 C 1S 0.00333 0.01503 0.00515 -0.00914 -0.00117 18 1PX -0.03819 -0.00752 0.07354 -0.01477 0.00231 19 1PY -0.00464 0.00760 0.02405 -0.01978 -0.01687 20 1PZ 0.07372 0.01388 -0.30422 -0.00947 -0.00988 21 6 C 1S 0.00068 0.01014 0.00091 -0.02395 0.01410 22 1PX 0.00754 -0.00799 -0.00096 -0.00876 -0.01508 23 1PY 0.02020 0.01608 0.00389 -0.00983 0.01226 24 1PZ 0.00635 -0.00251 0.01235 -0.01112 0.06591 25 7 H 1S 0.04120 -0.01129 -0.03086 -0.01367 -0.03188 26 8 H 1S 0.01077 0.01448 0.00115 0.04822 -0.05011 27 9 H 1S -0.04103 0.79821 0.03156 -0.01451 0.02891 28 10 C 1S -0.02885 -0.00679 -0.03028 0.21854 0.36697 29 1PX 0.01852 -0.00709 -0.01350 -0.41163 -0.44577 30 1PY 0.02427 -0.01042 0.03727 -0.23323 -0.34407 31 1PZ 0.02892 -0.00393 0.00371 -0.10735 -0.18053 32 11 C 1S 0.02873 -0.01869 0.01036 -0.01953 -0.01183 33 1PX -0.04137 0.02238 0.00171 0.00399 -0.01013 34 1PY 0.02542 -0.01554 0.01732 -0.03486 -0.00472 35 1PZ -0.00261 0.00381 -0.00788 0.00263 0.01594 36 12 H 1S 0.00066 -0.00505 -0.00118 0.04527 0.00473 37 13 H 1S -0.04997 -0.03597 -0.01307 0.00609 -0.00701 38 14 H 1S -0.00752 0.00557 -0.00700 0.04375 0.00398 39 15 O 1S 0.00140 -0.00034 0.00784 0.01089 0.00966 40 1PX -0.00799 -0.00196 0.00819 -0.02942 -0.02382 41 1PY 0.00573 -0.00170 0.00257 0.01184 0.00447 42 1PZ 0.01156 -0.00439 0.03375 0.02395 -0.00088 43 16 S 1S 0.00516 -0.00338 0.00421 0.00224 0.00812 44 1PX 0.00028 0.00036 0.01759 -0.00444 -0.01081 45 1PY -0.00400 0.00475 -0.03929 0.02201 0.04222 46 1PZ -0.01224 0.01280 -0.05850 0.01539 0.01281 47 1D 0 -0.00377 0.00362 -0.01515 0.01452 0.02032 48 1D+1 -0.00427 0.00566 -0.02232 0.02398 0.02494 49 1D-1 0.00477 -0.00371 0.01200 -0.00643 -0.00756 50 1D+2 0.00121 -0.00005 -0.00595 0.00209 0.00752 51 1D-2 -0.00137 -0.00233 0.01188 -0.01155 -0.01086 52 17 O 1S 0.00593 -0.00650 0.02981 -0.02151 -0.02142 53 1PX -0.00913 0.01170 -0.04384 0.00986 -0.02452 54 1PY 0.01112 -0.01214 0.04278 -0.03299 -0.03815 55 1PZ 0.01878 -0.01581 0.05550 -0.05474 -0.05602 56 18 H 1S -0.01031 0.00779 0.02738 -0.01460 -0.03035 57 19 H 1S 0.00451 -0.00269 0.00475 -0.00139 0.01182 11 12 13 14 15 11 1PY 0.99480 12 1PZ 0.00628 1.07357 13 4 C 1S -0.49213 -0.01627 1.08082 14 1PX 0.02818 -0.10962 -0.00168 0.92528 15 1PY -0.62523 -0.06383 -0.00105 0.01019 0.93417 16 1PZ -0.06149 0.60905 0.00615 0.01135 0.00161 17 5 C 1S 0.01156 -0.00011 0.29727 -0.39541 -0.25398 18 1PX 0.02162 -0.00656 0.40571 -0.35735 -0.31478 19 1PY 0.02146 -0.00541 0.26613 -0.31126 -0.09955 20 1PZ 0.00853 0.02208 0.11781 -0.26114 -0.12968 21 6 C 1S 0.00688 0.00481 -0.00248 0.00097 0.00150 22 1PX 0.01095 0.07795 -0.01622 0.00829 0.02034 23 1PY -0.01444 0.02031 -0.00072 -0.00779 0.00438 24 1PZ 0.01202 -0.30758 -0.00451 -0.00439 0.00796 25 7 H 1S -0.01575 0.02806 -0.00037 0.00736 0.00314 26 8 H 1S 0.03262 -0.01204 0.00787 -0.00611 0.00368 27 9 H 1S -0.00651 0.00512 0.04522 -0.00066 0.06027 28 10 C 1S 0.19667 0.03180 -0.00984 0.00216 -0.00711 29 1PX -0.34355 -0.19006 0.02223 0.01441 0.04198 30 1PY -0.11557 -0.03459 0.01287 -0.02029 0.01030 31 1PZ -0.08867 0.11923 -0.00535 -0.00385 -0.00451 32 11 C 1S 0.01762 -0.00236 0.26191 0.39514 -0.21257 33 1PX -0.03660 0.01174 -0.41780 -0.45770 0.32011 34 1PY 0.03052 0.00684 0.24212 0.33149 -0.08460 35 1PZ -0.00243 -0.05259 -0.09151 -0.14831 0.05760 36 12 H 1S -0.06179 -0.00242 -0.01296 0.02186 -0.00033 37 13 H 1S -0.00257 -0.00228 0.04602 -0.04990 -0.03357 38 14 H 1S -0.05242 0.01846 0.00159 0.00420 -0.01232 39 15 O 1S 0.00606 0.01139 -0.00419 -0.00122 0.00458 40 1PX -0.00722 0.00721 -0.02278 -0.02543 0.00386 41 1PY 0.01460 0.02058 -0.00735 -0.01167 -0.01646 42 1PZ 0.02739 0.05858 -0.01962 -0.02529 -0.01347 43 16 S 1S 0.00402 -0.00627 0.01522 0.01306 -0.01675 44 1PX -0.02735 -0.05099 0.00389 -0.00390 -0.01552 45 1PY 0.00926 -0.04194 0.03167 0.05280 -0.00232 46 1PZ 0.01622 0.04227 0.00752 0.00548 0.01531 47 1D 0 0.00759 -0.00681 0.00657 0.00378 0.00055 48 1D+1 0.00584 -0.00408 0.00570 0.00243 0.00237 49 1D-1 0.00039 0.00211 0.00646 0.01166 -0.01365 50 1D+2 0.00462 -0.00801 0.01113 0.02443 -0.00756 51 1D-2 0.00246 0.01401 -0.00454 -0.00136 0.00208 52 17 O 1S -0.01240 0.01171 -0.02305 -0.01890 0.00228 53 1PX 0.02188 0.05976 -0.01576 -0.04579 -0.00528 54 1PY -0.01068 0.00229 -0.00201 -0.01140 -0.02471 55 1PZ -0.04634 -0.01941 -0.03011 -0.02416 0.00004 56 18 H 1S -0.00821 -0.00973 0.03284 -0.00639 0.04072 57 19 H 1S -0.00456 -0.07358 0.00050 -0.00906 -0.00132 16 17 18 19 20 16 1PZ 0.91366 17 5 C 1S -0.11181 1.10955 18 1PX -0.26341 0.00581 0.98820 19 1PY -0.12478 -0.06788 -0.00265 1.07787 20 1PZ 0.57940 -0.00051 -0.01468 0.00143 1.04841 21 6 C 1S 0.00104 0.29119 -0.42157 0.23764 -0.08669 22 1PX -0.00318 0.43077 -0.42358 0.30856 -0.24626 23 1PY -0.00183 -0.22325 0.31261 -0.05926 0.03357 24 1PZ 0.02283 0.08986 -0.25228 0.02709 0.61273 25 7 H 1S -0.03675 0.00012 0.00043 0.00097 -0.00241 26 8 H 1S -0.00364 0.04415 -0.05355 0.03185 -0.00999 27 9 H 1S 0.00368 0.00884 -0.00022 0.00417 -0.00050 28 10 C 1S -0.02811 0.02155 0.02756 0.01904 0.00664 29 1PX -0.01928 -0.03266 -0.04200 -0.03190 -0.01542 30 1PY 0.03137 -0.02188 -0.02734 -0.01613 -0.00488 31 1PZ 0.00170 -0.00814 -0.00931 -0.00546 -0.00796 32 11 C 1S 0.06929 -0.02251 -0.01932 0.00706 -0.00365 33 1PX -0.14257 0.02692 0.01750 0.01648 0.02219 34 1PY 0.05284 0.01148 -0.01393 -0.00751 0.00316 35 1PZ 0.15287 0.01116 0.01941 0.00377 -0.04401 36 12 H 1S 0.00394 0.56896 0.03904 -0.79580 -0.04336 37 13 H 1S -0.01375 -0.01884 0.01779 -0.01181 0.00301 38 14 H 1S -0.02212 -0.01735 -0.01747 -0.01589 0.01159 39 15 O 1S -0.00672 0.00458 0.00383 0.00255 0.00751 40 1PX 0.00518 0.00621 0.00253 0.00457 0.03094 41 1PY 0.03284 -0.00722 -0.00340 -0.00107 -0.01662 42 1PZ 0.03308 0.00451 0.00459 0.00550 0.01219 43 16 S 1S 0.01899 0.00323 0.00398 0.00080 0.00338 44 1PX 0.04677 -0.03531 -0.02466 -0.01558 -0.06603 45 1PY -0.03567 -0.01489 -0.01225 -0.00839 -0.03668 46 1PZ -0.06073 0.00551 0.00867 0.00194 0.00081 47 1D 0 -0.00597 -0.00214 0.00047 -0.00165 -0.01161 48 1D+1 -0.01240 -0.00847 -0.00364 -0.00256 -0.01802 49 1D-1 0.01493 -0.00196 -0.00330 -0.00101 0.00189 50 1D+2 -0.00385 -0.00420 -0.00450 -0.00218 -0.01154 51 1D-2 -0.00659 0.00984 0.00397 0.00346 0.02772 52 17 O 1S 0.01805 0.00248 0.00172 0.00365 0.01357 53 1PX 0.01545 -0.00961 -0.00240 -0.00237 -0.02641 54 1PY 0.05147 0.00177 -0.00185 0.00113 0.02005 55 1PZ 0.04806 0.00185 0.00006 0.00335 0.00681 56 18 H 1S 0.03096 -0.00610 -0.00921 -0.00679 0.00172 57 19 H 1S 0.05380 0.01871 0.03574 0.01727 -0.06313 21 22 23 24 25 21 6 C 1S 1.10574 22 1PX -0.05842 1.02750 23 1PY -0.03580 0.03893 0.99340 24 1PZ -0.01499 0.01787 0.01129 0.96869 25 7 H 1S -0.00158 -0.00650 -0.00247 0.02383 0.85334 26 8 H 1S -0.01747 -0.00255 -0.01848 -0.00114 0.00579 27 9 H 1S 0.04411 -0.00095 0.06360 0.00415 0.00414 28 10 C 1S 0.00364 -0.00367 -0.00106 0.01770 0.56895 29 1PX -0.00756 -0.00629 -0.00178 0.01487 0.23335 30 1PY -0.00577 0.00422 -0.00080 -0.02375 -0.12127 31 1PZ -0.00222 -0.00016 -0.00027 -0.00105 0.75354 32 11 C 1S 0.02546 0.03471 -0.01637 0.00821 0.00157 33 1PX -0.03392 -0.04293 0.02312 -0.00779 -0.00003 34 1PY 0.01236 0.02097 -0.00868 0.00051 0.00551 35 1PZ -0.00917 -0.00722 0.00700 -0.02225 -0.00720 36 12 H 1S -0.01553 -0.01448 0.00384 -0.00406 0.00008 37 13 H 1S 0.57143 -0.65235 -0.42283 -0.18390 -0.00031 38 14 H 1S 0.00526 0.00535 -0.00198 0.00893 0.00568 39 15 O 1S -0.00075 -0.00038 0.00093 -0.00378 0.00177 40 1PX -0.00207 -0.00168 0.00092 -0.00681 0.02878 41 1PY 0.00219 0.00449 -0.00125 -0.00548 0.00479 42 1PZ -0.00037 0.00468 0.00140 -0.02288 -0.07127 43 16 S 1S 0.00108 0.00228 -0.00089 -0.00521 -0.00004 44 1PX 0.00553 0.01397 -0.00286 -0.01666 0.01039 45 1PY 0.00515 0.00020 -0.00406 0.03252 0.01579 46 1PZ -0.00026 -0.01388 -0.00077 0.04533 0.04779 47 1D 0 0.00088 -0.00158 -0.00048 0.00901 0.00539 48 1D+1 0.00195 -0.00131 -0.00114 0.01324 -0.00318 49 1D-1 0.00118 0.00391 -0.00074 -0.00736 0.00101 50 1D+2 0.00214 0.00233 -0.00142 0.00555 0.00479 51 1D-2 -0.00183 -0.00157 0.00109 -0.00376 -0.00014 52 17 O 1S -0.00115 0.00328 0.00083 -0.01823 0.02388 53 1PX 0.00022 -0.00569 -0.00037 0.01938 -0.00101 54 1PY -0.00056 0.00695 -0.00014 -0.02764 0.01293 55 1PZ -0.00284 0.00777 0.00154 -0.03849 -0.01692 56 18 H 1S -0.00138 0.00352 0.00212 -0.01976 -0.00947 57 19 H 1S -0.00218 0.00072 0.00169 -0.01362 0.00606 26 27 28 29 30 26 8 H 1S 0.84952 27 9 H 1S -0.01372 0.85734 28 10 C 1S -0.01074 -0.01422 1.14469 29 1PX 0.00923 0.01518 -0.03559 0.79336 30 1PY 0.01006 0.01053 0.07804 0.09999 0.96880 31 1PZ 0.00767 0.00622 0.08748 0.17954 -0.16116 32 11 C 1S 0.00618 -0.00852 -0.01529 0.00508 0.01533 33 1PX -0.00734 0.01217 0.00041 -0.03037 0.00755 34 1PY 0.00414 -0.00933 -0.00834 0.01115 0.00380 35 1PZ -0.00128 0.00253 0.03042 0.04040 -0.04443 36 12 H 1S -0.01219 0.00973 -0.00623 0.01390 0.00633 37 13 H 1S -0.01252 -0.01336 0.00671 -0.00868 -0.00515 38 14 H 1S -0.00022 0.00722 -0.00481 -0.01829 0.01013 39 15 O 1S 0.00035 0.00025 0.01799 0.07988 -0.04839 40 1PX -0.00080 -0.00125 -0.12733 -0.21981 0.13504 41 1PY 0.00094 -0.00179 0.03725 0.11669 -0.00420 42 1PZ 0.00303 -0.00110 0.15616 0.35543 -0.15635 43 16 S 1S 0.00094 -0.00082 0.02995 0.04645 -0.03805 44 1PX 0.00213 0.00410 -0.00239 0.03366 -0.00264 45 1PY -0.00292 -0.00176 -0.03342 -0.10280 0.07418 46 1PZ -0.00566 -0.00180 -0.18360 -0.24503 0.17429 47 1D 0 -0.00162 -0.00044 -0.01549 -0.02970 0.02064 48 1D+1 -0.00186 0.00014 -0.02681 -0.04132 0.03182 49 1D-1 0.00147 -0.00047 0.02247 0.04767 -0.03532 50 1D+2 -0.00012 -0.00086 -0.01390 -0.01882 0.01124 51 1D-2 0.00012 -0.00077 0.00649 0.00461 0.00533 52 17 O 1S 0.00241 0.00079 -0.00404 0.03902 -0.03389 53 1PX -0.00329 -0.00158 -0.08871 -0.08477 0.13635 54 1PY 0.00438 0.00007 0.09791 0.11766 -0.10824 55 1PZ 0.00684 0.00369 0.12572 0.15536 -0.19738 56 18 H 1S -0.00087 0.01895 0.54310 -0.01454 0.76684 57 19 H 1S 0.00130 0.00071 0.02588 0.03269 -0.03287 31 32 33 34 35 31 1PZ 0.93708 32 11 C 1S 0.00637 1.11239 33 1PX 0.01012 0.03755 1.06827 34 1PY 0.00848 -0.01509 0.05525 1.15180 35 1PZ -0.04380 -0.00296 -0.02152 0.00917 1.18232 36 12 H 1S 0.00131 -0.01374 0.01306 -0.01147 0.00395 37 13 H 1S -0.00312 -0.00809 0.01178 -0.00549 0.00322 38 14 H 1S 0.01404 0.51023 -0.02152 -0.77639 -0.29469 39 15 O 1S -0.06025 0.04082 0.05795 0.03066 -0.04222 40 1PX 0.18027 0.00101 0.01136 -0.03589 0.03394 41 1PY -0.06354 -0.11752 -0.16156 -0.10618 0.09852 42 1PZ -0.19976 0.00520 0.01605 -0.02505 -0.01876 43 16 S 1S -0.04768 0.04892 0.11640 0.07523 -0.06887 44 1PX -0.01298 -0.32848 -0.47408 -0.34674 0.29708 45 1PY 0.07434 -0.17475 -0.27615 -0.05725 0.13950 46 1PZ 0.20328 0.09300 0.15506 0.07917 -0.03738 47 1D 0 0.02443 -0.03268 -0.04368 -0.01465 0.05651 48 1D+1 0.03031 -0.07517 -0.12423 -0.09959 0.03611 49 1D-1 -0.02946 -0.02474 -0.04080 -0.00197 -0.01024 50 1D+2 0.01381 -0.02088 -0.05519 0.00788 0.02229 51 1D-2 -0.00423 0.10939 0.17966 0.10389 -0.11590 52 17 O 1S -0.04283 -0.03624 -0.04107 -0.05796 0.03338 53 1PX 0.13755 -0.05538 -0.08609 -0.10703 0.09159 54 1PY -0.15004 0.01593 0.04155 0.00302 -0.01646 55 1PZ -0.17496 -0.03662 -0.05878 -0.03585 0.01867 56 18 H 1S -0.29092 0.01343 0.01027 0.00965 -0.00892 57 19 H 1S -0.02240 0.50311 0.18456 0.00013 0.80783 36 37 38 39 40 36 12 H 1S 0.84283 37 13 H 1S -0.01319 0.85657 38 14 H 1S 0.02086 -0.00376 0.82298 39 15 O 1S 0.00035 0.00099 0.00887 1.88351 40 1PX -0.00020 0.00224 0.02517 0.16542 1.26327 41 1PY -0.00338 -0.00158 -0.00347 0.20493 -0.24723 42 1PZ -0.00292 0.00109 0.02295 -0.02288 -0.13436 43 16 S 1S -0.00088 0.00006 0.00332 0.02342 0.02622 44 1PX -0.00345 -0.00743 0.00971 -0.07234 0.18144 45 1PY -0.00051 -0.00376 -0.05464 0.24117 0.23720 46 1PZ 0.00274 0.00212 0.02569 -0.08390 -0.05638 47 1D 0 0.00031 -0.00025 -0.01999 -0.01607 -0.05217 48 1D+1 -0.00062 -0.00104 0.02766 -0.02214 -0.06664 49 1D-1 -0.00144 -0.00086 -0.00722 -0.01040 0.00362 50 1D+2 -0.00094 -0.00161 -0.01659 -0.02748 -0.01429 51 1D-2 0.00089 0.00181 0.00044 0.04986 0.12298 52 17 O 1S -0.00096 0.00064 0.03142 -0.01409 -0.17816 53 1PX -0.00080 -0.00052 0.01736 0.13530 -0.58044 54 1PY -0.00253 -0.00003 0.00258 0.18123 -0.45992 55 1PZ -0.00100 -0.00048 0.03674 -0.04232 0.04183 56 18 H 1S 0.00667 -0.00076 0.00353 -0.01096 0.04371 57 19 H 1S 0.00335 0.00303 0.02764 0.00125 0.03466 41 42 43 44 45 41 1PY 1.48314 42 1PZ -0.07483 1.71784 43 16 S 1S -0.02388 0.00571 1.92114 44 1PX -0.05065 -0.02677 0.25198 0.91965 45 1PY -0.38934 0.29607 -0.11965 0.11450 0.74035 46 1PZ 0.23692 0.10718 0.05465 0.00420 0.36739 47 1D 0 0.12476 -0.02696 0.03696 0.05800 -0.01358 48 1D+1 0.16817 0.01368 0.00916 0.00202 0.10133 49 1D-1 0.07739 0.05369 0.03651 0.06974 -0.04774 50 1D+2 0.23895 -0.10717 0.03044 -0.04023 -0.03278 51 1D-2 -0.21438 0.09093 -0.01324 -0.00320 -0.10050 52 17 O 1S -0.05982 -0.12679 0.08012 -0.21974 0.32109 53 1PX -0.31476 -0.14328 0.09785 -0.16399 0.24404 54 1PY -0.32623 -0.21886 -0.11168 0.42822 -0.14720 55 1PZ -0.04570 -0.13860 0.04534 -0.22117 0.18837 56 18 H 1S -0.00233 -0.04209 0.00236 -0.01161 0.04382 57 19 H 1S -0.01050 -0.00544 0.00142 -0.02671 -0.02859 46 47 48 49 50 46 1PZ 1.67948 47 1D 0 0.06995 0.03620 48 1D+1 0.08663 0.03613 0.09441 49 1D-1 -0.01315 -0.00127 -0.01414 0.02412 50 1D+2 0.06014 0.02153 0.04594 0.00337 0.05776 51 1D-2 -0.03954 -0.02375 -0.10113 0.00847 -0.06759 52 17 O 1S -0.05751 -0.00278 0.07854 -0.03443 0.04329 53 1PX -0.06439 0.04881 0.16790 -0.12169 -0.01483 54 1PY 0.26483 -0.02947 -0.19556 0.05875 -0.12805 55 1PZ 0.06658 -0.16046 -0.03421 0.03457 0.05733 56 18 H 1S 0.02282 -0.00551 -0.00149 -0.01085 -0.00005 57 19 H 1S 0.01700 0.01648 -0.02824 -0.02537 -0.00202 51 52 53 54 55 51 1D-2 0.16356 52 17 O 1S -0.08676 1.81680 53 1PX -0.19956 -0.26668 1.33817 54 1PY 0.17765 0.00007 -0.23512 1.31143 55 1PZ -0.22779 -0.11935 -0.06548 0.02124 1.80323 56 18 H 1S 0.00638 0.00880 0.00316 0.00288 0.01716 57 19 H 1S -0.00206 0.01279 0.01573 -0.01808 -0.01443 56 57 56 18 H 1S 0.86726 57 19 H 1S -0.00241 0.81767 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10358 2 1PX 0.00000 1.04425 3 1PY 0.00000 0.00000 0.99918 4 1PZ 0.00000 0.00000 0.00000 1.03393 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10410 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96893 7 1PY 0.00000 1.05928 8 1PZ 0.00000 0.00000 0.98589 9 3 C 1S 0.00000 0.00000 0.00000 1.11986 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95904 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99480 12 1PZ 0.00000 1.07357 13 4 C 1S 0.00000 0.00000 1.08082 14 1PX 0.00000 0.00000 0.00000 0.92528 15 1PY 0.00000 0.00000 0.00000 0.00000 0.93417 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.91366 17 5 C 1S 0.00000 1.10955 18 1PX 0.00000 0.00000 0.98820 19 1PY 0.00000 0.00000 0.00000 1.07787 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04841 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10574 22 1PX 0.00000 1.02750 23 1PY 0.00000 0.00000 0.99340 24 1PZ 0.00000 0.00000 0.00000 0.96869 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85334 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84952 27 9 H 1S 0.00000 0.85734 28 10 C 1S 0.00000 0.00000 1.14469 29 1PX 0.00000 0.00000 0.00000 0.79336 30 1PY 0.00000 0.00000 0.00000 0.00000 0.96880 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.93708 32 11 C 1S 0.00000 1.11239 33 1PX 0.00000 0.00000 1.06827 34 1PY 0.00000 0.00000 0.00000 1.15180 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.18232 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84283 37 13 H 1S 0.00000 0.85657 38 14 H 1S 0.00000 0.00000 0.82298 39 15 O 1S 0.00000 0.00000 0.00000 1.88351 40 1PX 0.00000 0.00000 0.00000 0.00000 1.26327 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.48314 42 1PZ 0.00000 1.71784 43 16 S 1S 0.00000 0.00000 1.92114 44 1PX 0.00000 0.00000 0.00000 0.91965 45 1PY 0.00000 0.00000 0.00000 0.00000 0.74035 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.67948 47 1D 0 0.00000 0.03620 48 1D+1 0.00000 0.00000 0.09441 49 1D-1 0.00000 0.00000 0.00000 0.02412 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.05776 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.16356 52 17 O 1S 0.00000 1.81680 53 1PX 0.00000 0.00000 1.33817 54 1PY 0.00000 0.00000 0.00000 1.31143 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.80323 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86726 57 19 H 1S 0.00000 0.81767 Gross orbital populations: 1 1 1 C 1S 1.10358 2 1PX 1.04425 3 1PY 0.99918 4 1PZ 1.03393 5 2 C 1S 1.10410 6 1PX 0.96893 7 1PY 1.05928 8 1PZ 0.98589 9 3 C 1S 1.11986 10 1PX 0.95904 11 1PY 0.99480 12 1PZ 1.07357 13 4 C 1S 1.08082 14 1PX 0.92528 15 1PY 0.93417 16 1PZ 0.91366 17 5 C 1S 1.10955 18 1PX 0.98820 19 1PY 1.07787 20 1PZ 1.04841 21 6 C 1S 1.10574 22 1PX 1.02750 23 1PY 0.99340 24 1PZ 0.96869 25 7 H 1S 0.85334 26 8 H 1S 0.84952 27 9 H 1S 0.85734 28 10 C 1S 1.14469 29 1PX 0.79336 30 1PY 0.96880 31 1PZ 0.93708 32 11 C 1S 1.11239 33 1PX 1.06827 34 1PY 1.15180 35 1PZ 1.18232 36 12 H 1S 0.84283 37 13 H 1S 0.85657 38 14 H 1S 0.82298 39 15 O 1S 1.88351 40 1PX 1.26327 41 1PY 1.48314 42 1PZ 1.71784 43 16 S 1S 1.92114 44 1PX 0.91965 45 1PY 0.74035 46 1PZ 1.67948 47 1D 0 0.03620 48 1D+1 0.09441 49 1D-1 0.02412 50 1D+2 0.05776 51 1D-2 0.16356 52 17 O 1S 1.81680 53 1PX 1.33817 54 1PY 1.31143 55 1PZ 1.80323 56 18 H 1S 0.86726 57 19 H 1S 0.81767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.180931 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.118202 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.147266 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.853935 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.224035 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095337 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853340 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849524 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857339 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.843942 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.514774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842827 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856572 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.822983 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.347759 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 5.636669 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.269634 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867263 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.817669 Mulliken charges: 1 1 C -0.180931 2 C -0.118202 3 C -0.147266 4 C 0.146065 5 C -0.224035 6 C -0.095337 7 H 0.146660 8 H 0.150476 9 H 0.142661 10 C 0.156058 11 C -0.514774 12 H 0.157173 13 H 0.143428 14 H 0.177017 15 O -0.347759 16 S 0.363331 17 O -0.269634 18 H 0.132737 19 H 0.182331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030455 2 C 0.024460 3 C -0.147266 4 C 0.146065 5 C -0.066862 6 C 0.048091 10 C 0.435454 11 C -0.155425 15 O -0.347759 16 S 0.363331 17 O -0.269634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9631 Y= 0.3118 Z= 2.7624 Tot= 3.4032 N-N= 3.540784155395D+02 E-N=-6.345999437359D+02 KE=-3.467826617601D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.413688 -1.080034 2 O -1.115196 -1.061901 3 O -1.079019 -0.955705 4 O -1.001763 -0.980434 5 O -0.987377 -0.900560 6 O -0.947632 -0.850971 7 O -0.884743 -0.869646 8 O -0.839846 -0.788403 9 O -0.784169 -0.777709 10 O -0.731812 -0.717268 11 O -0.684057 -0.555362 12 O -0.649053 -0.540810 13 O -0.622971 -0.523074 14 O -0.593249 -0.552996 15 O -0.580882 -0.535049 16 O -0.561810 -0.536126 17 O -0.525954 -0.505597 18 O -0.523084 -0.504870 19 O -0.516193 -0.521247 20 O -0.501605 -0.472594 21 O -0.474953 -0.450991 22 O -0.470510 -0.416385 23 O -0.443067 -0.441140 24 O -0.435889 -0.368512 25 O -0.374130 -0.333359 26 O -0.361229 -0.394361 27 O -0.338025 -0.308435 28 O -0.322945 -0.198994 29 O -0.273850 -0.196601 30 V -0.037720 -0.259802 31 V 0.007388 -0.279423 32 V 0.008372 -0.283384 33 V 0.022604 -0.104229 34 V 0.057851 -0.113102 35 V 0.087014 -0.099254 36 V 0.097576 -0.147684 37 V 0.107599 -0.228912 38 V 0.143057 -0.208284 39 V 0.162274 -0.241091 40 V 0.164818 -0.248798 41 V 0.171225 -0.220850 42 V 0.176872 -0.203701 43 V 0.178676 -0.196899 44 V 0.183805 -0.225905 45 V 0.186724 -0.207680 46 V 0.202057 -0.254473 47 V 0.204183 -0.249941 48 V 0.209849 -0.250302 49 V 0.220028 -0.233169 50 V 0.223733 -0.230348 51 V 0.225680 -0.239752 52 V 0.229418 -0.208423 53 V 0.247460 -0.080089 54 V 0.276152 -0.113911 55 V 0.284163 -0.122737 56 V 0.291745 -0.092336 57 V 0.305735 -0.086748 Total kinetic energy from orbitals=-3.467826617601D+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 -0.000908982 -0.000696242 -0.001647451 2 6 0.011121847 -0.000089789 -0.001974347 3 6 0.017590981 -0.010941868 -0.000904435 4 6 -0.011408091 0.005811490 -0.006372445 5 6 -0.006948130 0.000019572 -0.001057856 6 6 0.001069314 -0.000091102 0.000299226 7 1 0.026205335 0.026152098 0.016583186 8 1 0.000487996 0.000200445 0.000067444 9 1 0.000373127 0.000012713 0.000880036 10 6 -0.081919807 -0.049554990 -0.017225099 11 6 -0.012100510 0.045904083 -0.032720901 12 1 -0.000079878 -0.000436859 0.000145620 13 1 -0.000149375 0.000043155 0.000400540 14 1 -0.005437943 -0.001448751 -0.004000652 15 8 0.339189328 -0.258157681 0.011952991 16 16 0.159390775 0.285558584 -0.112674344 17 8 -0.433799195 -0.059325473 0.144794465 18 1 0.010400759 0.012936363 0.013928149 19 1 -0.013077552 0.004104252 -0.010474128 ------------------------------------------------------------------- Cartesian Forces: Max 0.433799195 RMS 0.096446995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.400149428 RMS 0.072585245 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00745 0.00844 0.01351 0.01672 0.01787 Eigenvalues --- 0.02072 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.02170 0.04159 0.05817 0.06633 Eigenvalues --- 0.07216 0.10296 0.10934 0.11408 0.12030 Eigenvalues --- 0.12937 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18801 0.21999 0.22099 0.22382 0.22718 Eigenvalues --- 0.23996 0.24618 0.25859 0.26047 0.32283 Eigenvalues --- 0.32729 0.32915 0.33036 0.34455 0.34870 Eigenvalues --- 0.34898 0.34994 0.35002 0.39472 0.41489 Eigenvalues --- 0.42125 0.44436 0.45297 0.45846 0.46183 Eigenvalues --- 1.10804 RFO step: Lambda=-5.85567139D-01 EMin= 7.45276371D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.05187070 RMS(Int)= 0.00442194 Iteration 2 RMS(Cart)= 0.00515815 RMS(Int)= 0.00025137 Iteration 3 RMS(Cart)= 0.00006437 RMS(Int)= 0.00024693 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00248 0.00000 0.00066 0.00066 2.63796 R2 2.64462 0.00275 0.00000 0.00064 0.00062 2.64524 R3 2.05840 -0.00049 0.00000 -0.00022 -0.00022 2.05819 R4 2.65583 -0.00878 0.00000 -0.00337 -0.00336 2.65248 R5 2.05672 0.00007 0.00000 0.00003 0.00003 2.05675 R6 2.66186 0.06948 0.00000 0.02593 0.02574 2.68760 R7 2.96146 0.02450 0.00000 0.00963 0.00965 2.97111 R8 2.64714 0.00309 0.00000 0.00153 0.00154 2.64867 R9 2.78253 0.02460 0.00000 0.01028 0.01007 2.79259 R10 2.63831 -0.00020 0.00000 -0.00021 -0.00023 2.63808 R11 2.05886 -0.00042 0.00000 -0.00018 -0.00018 2.05867 R12 2.05684 0.00019 0.00000 0.00008 0.00008 2.05693 R13 2.10328 -0.01170 0.00000 -0.00530 -0.00530 2.09799 R14 3.55269 0.02088 0.00000 0.01157 0.01189 3.56457 R15 2.08989 -0.00686 0.00000 -0.00308 -0.00308 2.08681 R16 2.09530 -0.00125 0.00000 -0.00056 -0.00056 2.09474 R17 3.40151 0.02105 0.00000 0.01271 0.01257 3.41408 R18 2.09200 0.00469 0.00000 0.00211 0.00211 2.09411 R19 3.11377 0.24432 0.00000 0.10143 0.10156 3.21533 R20 2.68300 0.34464 0.00000 0.08369 0.08369 2.76669 A1 2.09814 0.00706 0.00000 0.00263 0.00261 2.10076 A2 2.09220 -0.00368 0.00000 -0.00140 -0.00139 2.09080 A3 2.09284 -0.00338 0.00000 -0.00123 -0.00122 2.09162 A4 2.09962 0.00507 0.00000 0.00235 0.00238 2.10200 A5 2.08982 -0.00227 0.00000 -0.00103 -0.00104 2.08878 A6 2.09371 -0.00278 0.00000 -0.00131 -0.00132 2.09239 A7 2.08225 -0.01218 0.00000 -0.00500 -0.00502 2.07722 A8 2.17430 -0.03926 0.00000 -0.01839 -0.01850 2.15580 A9 2.02273 0.05233 0.00000 0.02395 0.02405 2.04677 A10 2.09508 -0.00308 0.00000 -0.00108 -0.00104 2.09404 A11 2.11168 -0.00820 0.00000 -0.00336 -0.00342 2.10826 A12 2.07637 0.01145 0.00000 0.00452 0.00451 2.08088 A13 2.09845 -0.00166 0.00000 -0.00059 -0.00060 2.09785 A14 2.09339 0.00099 0.00000 0.00039 0.00039 2.09378 A15 2.09135 0.00068 0.00000 0.00021 0.00021 2.09156 A16 2.09265 0.00498 0.00000 0.00178 0.00175 2.09440 A17 2.09533 -0.00251 0.00000 -0.00091 -0.00089 2.09444 A18 2.09519 -0.00244 0.00000 -0.00086 -0.00085 2.09434 A19 1.82026 -0.00369 0.00000 -0.00179 -0.00159 1.81867 A20 2.02435 0.01730 0.00000 0.01317 0.01335 2.03770 A21 1.91744 0.03180 0.00000 0.01663 0.01633 1.93378 A22 2.13408 -0.01583 0.00000 -0.01412 -0.01437 2.11971 A23 1.82775 0.01529 0.00000 0.00916 0.00900 1.83675 A24 1.72188 -0.03925 0.00000 -0.01992 -0.01988 1.70199 A25 1.99998 0.04343 0.00000 0.02122 0.02121 2.02119 A26 2.02340 -0.07244 0.00000 -0.03826 -0.03877 1.98463 A27 1.97865 -0.02685 0.00000 -0.01319 -0.01274 1.96591 A28 1.84830 0.02536 0.00000 0.01412 0.01480 1.86310 A29 1.90214 -0.00787 0.00000 -0.00359 -0.00375 1.89839 A30 1.68178 0.03922 0.00000 0.02045 0.01988 1.70166 A31 1.67694 -0.08859 0.00000 -0.04484 -0.04496 1.63197 A32 2.09039 0.10033 0.00000 0.05500 0.05507 2.14546 A33 1.43984 -0.26082 0.00000 -0.12836 -0.12893 1.31092 A34 0.76986 0.40015 0.00000 0.21178 0.21167 0.98153 D1 -0.00433 0.00418 0.00000 0.00224 0.00217 -0.00216 D2 -3.13730 0.00003 0.00000 0.00032 0.00020 -3.13709 D3 3.13577 0.00362 0.00000 0.00185 0.00186 3.13763 D4 0.00281 -0.00053 0.00000 -0.00007 -0.00011 0.00269 D5 -0.01095 0.00341 0.00000 0.00170 0.00175 -0.00921 D6 3.13658 -0.00170 0.00000 -0.00086 -0.00080 3.13578 D7 3.13213 0.00397 0.00000 0.00209 0.00206 3.13419 D8 -0.00352 -0.00114 0.00000 -0.00047 -0.00048 -0.00400 D9 0.01711 -0.01071 0.00000 -0.00546 -0.00543 0.01167 D10 3.05964 0.00354 0.00000 0.00299 0.00269 3.06233 D11 -3.13314 -0.00655 0.00000 -0.00353 -0.00346 -3.13659 D12 -0.09061 0.00771 0.00000 0.00491 0.00467 -0.08594 D13 -0.01474 0.00935 0.00000 0.00463 0.00472 -0.01003 D14 3.11548 0.02738 0.00000 0.01346 0.01331 3.12879 D15 -3.06569 0.00108 0.00000 -0.00089 -0.00064 -3.06634 D16 0.06453 0.01912 0.00000 0.00794 0.00795 0.07247 D17 1.73341 0.03605 0.00000 0.02060 0.02049 1.75391 D18 -2.15008 0.02535 0.00000 0.01049 0.01035 -2.13973 D19 -0.21733 0.00707 0.00000 0.00405 0.00401 -0.21332 D20 -1.50420 0.04676 0.00000 0.02740 0.02705 -1.47715 D21 0.89550 0.03606 0.00000 0.01729 0.01690 0.91240 D22 2.82825 0.01778 0.00000 0.01084 0.01056 2.83881 D23 -0.00038 -0.00158 0.00000 -0.00063 -0.00077 -0.00114 D24 3.13889 0.00239 0.00000 0.00116 0.00107 3.13997 D25 -3.13083 -0.01912 0.00000 -0.00923 -0.00917 -3.14000 D26 0.00844 -0.01515 0.00000 -0.00744 -0.00733 0.00111 D27 -2.82511 -0.01737 0.00000 -0.00896 -0.00845 -2.83356 D28 -0.66289 -0.00624 0.00000 -0.00359 -0.00312 -0.66601 D29 1.25936 -0.02036 0.00000 -0.01072 -0.01023 1.24913 D30 0.30523 0.00038 0.00000 -0.00027 0.00004 0.30527 D31 2.46745 0.01151 0.00000 0.00511 0.00537 2.47282 D32 -1.89348 -0.00261 0.00000 -0.00202 -0.00174 -1.89522 D33 0.01328 -0.00487 0.00000 -0.00256 -0.00249 0.01080 D34 -3.13425 0.00023 0.00000 0.00000 0.00005 -3.13419 D35 -3.12599 -0.00883 0.00000 -0.00435 -0.00433 -3.13032 D36 0.00967 -0.00373 0.00000 -0.00179 -0.00179 0.00788 D37 -1.05503 0.05383 0.00000 0.03307 0.03238 -1.02265 D38 1.20077 0.05063 0.00000 0.02993 0.02939 1.23016 D39 -3.09991 0.03329 0.00000 0.02021 0.01991 -3.08000 D40 0.29901 0.04233 0.00000 0.02890 0.02942 0.32843 D41 -0.12932 -0.14493 0.00000 -0.08333 -0.08306 -0.21238 D42 2.53809 0.06782 0.00000 0.04067 0.04100 2.57909 D43 2.10976 -0.11944 0.00000 -0.07156 -0.07148 2.03828 D44 -1.79304 0.07916 0.00000 0.04734 0.04793 -1.74510 D45 -2.22137 -0.10809 0.00000 -0.06489 -0.06454 -2.28591 D46 0.43848 -0.04425 0.00000 -0.03269 -0.03281 0.40568 D47 1.07156 -0.07142 0.00000 -0.02504 -0.02429 1.04727 Item Value Threshold Converged? Maximum Force 0.400149 0.000450 NO RMS Force 0.072585 0.000300 NO Maximum Displacement 0.441000 0.001800 NO RMS Displacement 0.054525 0.001200 NO Predicted change in Energy=-2.256055D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889699 -1.012254 -0.547057 2 6 0 -1.590656 -1.503238 -0.688818 3 6 0 -0.514037 -0.622295 -0.875922 4 6 0 -0.764853 0.777342 -0.904425 5 6 0 -2.073616 1.257452 -0.758949 6 6 0 -3.133732 0.365525 -0.587279 7 1 0 1.220378 -1.102854 -2.025647 8 1 0 -3.717863 -1.705440 -0.406078 9 1 0 -1.414194 -2.576837 -0.660007 10 6 0 0.986663 -1.086719 -0.940439 11 6 0 0.341436 1.740725 -1.082872 12 1 0 -2.265264 2.329673 -0.779298 13 1 0 -4.149672 0.741651 -0.481532 14 1 0 0.120409 2.788085 -0.794903 15 8 0 2.169118 -0.313872 0.309601 16 16 0 1.858471 1.272785 -0.220536 17 8 0 0.830586 0.377509 0.313724 18 1 0 1.087600 -2.134362 -0.606199 19 1 0 0.751925 1.732981 -2.112169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395949 0.000000 3 C 2.429813 1.403630 0.000000 4 C 2.800953 2.435053 1.422218 0.000000 5 C 2.421251 2.803494 2.445285 1.401617 0.000000 6 C 1.399802 2.425628 2.814589 2.425235 1.396013 7 H 4.368887 3.138364 2.135650 2.955235 4.245700 8 H 1.089145 2.155420 3.414448 3.890093 3.406874 9 H 2.153553 1.088386 2.162669 3.425186 3.891838 10 C 3.896983 2.622856 1.572244 2.558090 3.859195 11 C 4.278577 3.796256 2.521612 1.477777 2.484141 12 H 3.407687 3.892877 3.433693 2.162550 1.089404 13 H 2.160558 3.410434 3.903042 3.411322 2.157086 14 H 4.854354 4.621088 3.469839 2.199721 2.675421 15 O 5.178149 4.067842 2.949561 3.357497 4.648833 16 S 5.279502 4.452199 3.106390 2.755902 3.968808 17 O 4.063607 3.225634 2.054965 2.046748 3.218589 18 H 4.132981 2.752853 2.219085 3.463890 4.639075 19 H 4.821547 4.241077 2.945894 2.161599 3.168756 6 7 8 9 10 6 C 0.000000 7 H 4.814906 0.000000 8 H 2.159384 5.231858 0.000000 9 H 3.408753 3.313393 2.476026 0.000000 10 C 4.383080 1.110207 4.775031 2.839579 0.000000 11 C 3.770091 3.122068 5.367682 4.680000 2.903627 12 H 2.156151 5.048299 4.304819 4.981204 4.719399 13 H 1.088479 5.884210 2.486042 4.304307 5.471332 14 H 4.062184 4.226591 5.922439 5.581720 3.973121 15 O 5.420904 2.641209 6.091404 4.347560 1.886291 16 S 5.087211 3.051107 6.324536 5.071792 2.616405 17 O 4.065436 2.795723 5.054224 3.836060 1.934231 18 H 4.906062 1.759679 4.828716 2.541192 1.104291 19 H 4.392444 2.875569 5.891731 5.037399 3.062477 11 12 13 14 15 11 C 0.000000 12 H 2.689591 0.000000 13 H 4.640023 2.482232 0.000000 14 H 1.108487 2.429366 4.745491 0.000000 15 O 3.082332 5.276151 6.455008 3.878050 0.000000 16 S 1.806651 4.293532 6.037219 2.376319 1.701478 17 O 2.011991 3.819676 5.056482 2.746686 1.506549 18 H 3.974956 5.585630 5.976288 5.020115 2.307066 19 H 1.108157 3.352016 5.259978 1.802012 3.473185 16 17 18 19 16 S 0.000000 17 O 1.464070 0.000000 18 H 3.514489 2.687342 0.000000 19 H 2.239308 2.780009 4.163768 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.936310 0.654591 -0.227886 2 6 0 -1.791814 1.387698 0.090479 3 6 0 -0.580362 0.732644 0.361528 4 6 0 -0.533399 -0.687136 0.292809 5 6 0 -1.689231 -1.411333 -0.029872 6 6 0 -2.888587 -0.743306 -0.283127 7 1 0 0.882474 1.471819 1.730735 8 1 0 -3.871765 1.173441 -0.432715 9 1 0 -1.842581 2.474011 0.134409 10 6 0 0.773908 1.486293 0.625944 11 6 0 0.725112 -1.416052 0.554834 12 1 0 -1.652615 -2.498778 -0.083930 13 1 0 -3.785853 -1.309340 -0.526655 14 1 0 0.760686 -2.463114 0.192702 15 8 0 2.218106 1.061175 -0.510568 16 16 0 2.192917 -0.589300 -0.097865 17 8 0 1.062678 0.114500 -0.706739 18 1 0 0.687608 2.553788 0.356749 19 1 0 1.013189 -1.398822 1.624754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3554555 0.8184262 0.6568651 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 352.9652825150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.004637 -0.003638 0.002268 Ang= 0.72 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) = 0.287924742290 A.U. after 24 cycles NFock= 23 Conv=0.54D-08 -V/T= 1.0084 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 -0.003450865 0.003371194 -0.001338805 2 6 0.013485622 -0.000390487 -0.003040403 3 6 0.010679427 -0.013534182 -0.006284608 4 6 -0.026592159 0.002096716 -0.014353693 5 6 -0.000510981 -0.000175797 -0.002093112 6 6 -0.000873981 -0.004583554 0.000570947 7 1 0.024528267 0.022352587 0.016087728 8 1 0.000404823 0.000120305 0.000170977 9 1 0.000192252 0.000073338 0.001109786 10 6 -0.052805475 -0.032682379 0.001707812 11 6 -0.012576387 0.051075914 -0.047787332 12 1 0.000092084 -0.000489911 0.000304513 13 1 0.000055632 -0.000013929 0.000480487 14 1 -0.005605069 -0.003118272 -0.002309743 15 8 0.019893108 -0.093036903 -0.022506967 16 16 0.148892856 0.163894035 -0.058591782 17 8 -0.111082010 -0.111531246 0.135562571 18 1 0.007657968 0.012112629 0.011685891 19 1 -0.012385112 0.004459942 -0.009374267 ------------------------------------------------------------------- Cartesian Forces: Max 0.163894035 RMS 0.045421272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.195657617 RMS 0.026871131 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.13D-01 DEPred=-2.26D-01 R= 4.99D-01 Trust test= 4.99D-01 RLast= 3.42D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00745 0.00833 0.01343 0.01674 0.01793 Eigenvalues --- 0.02072 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.02306 0.04256 0.05801 0.06779 Eigenvalues --- 0.07156 0.10016 0.10820 0.11453 0.12057 Eigenvalues --- 0.12876 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20028 0.21995 0.22001 0.22639 0.23651 Eigenvalues --- 0.24543 0.25550 0.26006 0.32264 0.32728 Eigenvalues --- 0.32912 0.33028 0.34395 0.34870 0.34898 Eigenvalues --- 0.34994 0.35002 0.37666 0.39676 0.41513 Eigenvalues --- 0.44136 0.45286 0.45847 0.46177 0.89255 Eigenvalues --- 2.09670 RFO step: Lambda=-1.67932798D-01 EMin= 7.44770627D-03 Quartic linear search produced a step of 0.17607. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.06518414 RMS(Int)= 0.00568182 Iteration 2 RMS(Cart)= 0.00654937 RMS(Int)= 0.00170251 Iteration 3 RMS(Cart)= 0.00010366 RMS(Int)= 0.00170117 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00170117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63796 0.00303 0.00012 0.00321 0.00326 2.64122 R2 2.64524 -0.00128 0.00011 -0.00174 -0.00169 2.64356 R3 2.05819 -0.00036 -0.00004 -0.00052 -0.00056 2.05763 R4 2.65248 -0.01020 -0.00059 -0.01198 -0.01258 2.63990 R5 2.05675 -0.00001 0.00001 -0.00001 -0.00001 2.05674 R6 2.68760 0.02091 0.00453 0.02591 0.02964 2.71724 R7 2.97111 -0.01164 0.00170 -0.01827 -0.01748 2.95364 R8 2.64867 0.00017 0.00027 0.00065 0.00099 2.64966 R9 2.79259 0.02879 0.00177 0.03755 0.03935 2.83194 R10 2.63808 0.00334 -0.00004 0.00356 0.00353 2.64161 R11 2.05867 -0.00050 -0.00003 -0.00071 -0.00074 2.05793 R12 2.05693 -0.00001 0.00001 0.00000 0.00001 2.05694 R13 2.09799 -0.01089 -0.00093 -0.01620 -0.01714 2.08085 R14 3.56457 -0.00571 0.00209 -0.02110 -0.01933 3.54524 R15 2.08681 -0.00725 -0.00054 -0.01059 -0.01114 2.07567 R16 2.09474 -0.00243 -0.00010 -0.00351 -0.00361 2.09112 R17 3.41408 0.08101 0.00221 0.13903 0.14213 3.55620 R18 2.09411 0.00409 0.00037 0.00603 0.00640 2.10051 R19 3.21533 0.07578 0.01788 0.10588 0.12464 3.33996 R20 2.76669 0.19566 0.01474 0.12164 0.13638 2.90307 A1 2.10076 0.00171 0.00046 0.00227 0.00261 2.10337 A2 2.09080 -0.00102 -0.00025 -0.00149 -0.00167 2.08913 A3 2.09162 -0.00069 -0.00022 -0.00078 -0.00093 2.09069 A4 2.10200 -0.00056 0.00042 -0.00106 -0.00072 2.10127 A5 2.08878 0.00035 -0.00018 0.00066 0.00052 2.08930 A6 2.09239 0.00023 -0.00023 0.00042 0.00022 2.09261 A7 2.07722 0.00220 -0.00088 0.00286 0.00225 2.07947 A8 2.15580 -0.01369 -0.00326 -0.02442 -0.02730 2.12850 A9 2.04677 0.01146 0.00423 0.02178 0.02533 2.07211 A10 2.09404 -0.00450 -0.00018 -0.00560 -0.00593 2.08811 A11 2.10826 -0.00409 -0.00060 -0.00977 -0.00990 2.09836 A12 2.08088 0.00859 0.00079 0.01538 0.01583 2.09671 A13 2.09785 -0.00095 -0.00010 -0.00156 -0.00158 2.09627 A14 2.09378 0.00051 0.00007 0.00086 0.00089 2.09466 A15 2.09156 0.00044 0.00004 0.00070 0.00069 2.09225 A16 2.09440 0.00214 0.00031 0.00317 0.00343 2.09783 A17 2.09444 -0.00111 -0.00016 -0.00166 -0.00180 2.09264 A18 2.09434 -0.00103 -0.00015 -0.00150 -0.00163 2.09271 A19 1.81867 0.00361 -0.00028 0.01440 0.01510 1.83376 A20 2.03770 0.03416 0.00235 0.06713 0.06987 2.10757 A21 1.93378 0.00956 0.00288 0.02754 0.02974 1.96352 A22 2.11971 -0.03861 -0.00253 -0.09718 -0.10046 2.01925 A23 1.83675 0.01211 0.00158 0.03156 0.03081 1.86756 A24 1.70199 -0.02028 -0.00350 -0.03918 -0.04372 1.65827 A25 2.02119 0.00174 0.00373 0.00797 0.01063 2.03183 A26 1.98463 -0.00190 -0.00683 -0.00192 -0.00815 1.97648 A27 1.96591 -0.01366 -0.00224 -0.04069 -0.04217 1.92373 A28 1.86310 0.00870 0.00261 0.01751 0.02004 1.88314 A29 1.89839 -0.00093 -0.00066 -0.00491 -0.00602 1.89236 A30 1.70166 0.00774 0.00350 0.02662 0.02944 1.73110 A31 1.63197 -0.00147 -0.00792 0.00156 -0.00632 1.62565 A32 2.14546 -0.01214 0.00970 -0.01542 -0.00915 2.13632 A33 1.31092 0.06715 -0.02270 0.13027 0.11442 1.42533 A34 0.98153 -0.04523 0.03727 -0.03534 0.01393 0.99546 D1 -0.00216 -0.00006 0.00038 -0.00003 0.00022 -0.00194 D2 -3.13709 -0.00221 0.00004 -0.00394 -0.00394 -3.14104 D3 3.13763 0.00123 0.00033 0.00263 0.00288 3.14050 D4 0.00269 -0.00093 -0.00002 -0.00128 -0.00129 0.00140 D5 -0.00921 0.00170 0.00031 0.00330 0.00356 -0.00565 D6 3.13578 0.00077 -0.00014 0.00186 0.00181 3.13759 D7 3.13419 0.00041 0.00036 0.00064 0.00090 3.13509 D8 -0.00400 -0.00051 -0.00008 -0.00080 -0.00085 -0.00485 D9 0.01167 -0.00284 -0.00096 -0.00487 -0.00556 0.00611 D10 3.06233 -0.00261 0.00047 -0.00073 -0.00036 3.06197 D11 -3.13659 -0.00068 -0.00061 -0.00095 -0.00139 -3.13798 D12 -0.08594 -0.00045 0.00082 0.00319 0.00381 -0.08212 D13 -0.01003 0.00411 0.00083 0.00653 0.00718 -0.00285 D14 3.12879 0.00591 0.00234 0.01071 0.01222 3.14100 D15 -3.06634 0.00517 -0.00011 0.00499 0.00484 -3.06150 D16 0.07247 0.00698 0.00140 0.00917 0.00988 0.08236 D17 1.75391 0.01875 0.00361 0.04871 0.05186 1.80576 D18 -2.13973 -0.00226 0.00182 -0.01592 -0.01547 -2.15520 D19 -0.21332 -0.00124 0.00071 -0.00710 -0.00653 -0.21985 D20 -1.47715 0.01855 0.00476 0.05191 0.05593 -1.42122 D21 0.91240 -0.00245 0.00298 -0.01271 -0.01140 0.90101 D22 2.83881 -0.00143 0.00186 -0.00390 -0.00246 2.83635 D23 -0.00114 -0.00250 -0.00014 -0.00333 -0.00347 -0.00461 D24 3.13997 -0.00093 0.00019 -0.00160 -0.00150 3.13847 D25 -3.14000 -0.00426 -0.00162 -0.00740 -0.00847 3.13472 D26 0.00111 -0.00268 -0.00129 -0.00566 -0.00650 -0.00539 D27 -2.83356 -0.00350 -0.00149 -0.01557 -0.01636 -2.84991 D28 -0.66601 0.00854 -0.00055 0.01419 0.01397 -0.65205 D29 1.24913 0.00862 -0.00180 0.02114 0.02010 1.26923 D30 0.30527 -0.00173 0.00001 -0.01146 -0.01132 0.29395 D31 2.47282 0.01030 0.00095 0.01830 0.01900 2.49182 D32 -1.89522 0.01039 -0.00031 0.02525 0.02513 -1.87009 D33 0.01080 -0.00044 -0.00044 -0.00164 -0.00192 0.00888 D34 -3.13419 0.00049 0.00001 -0.00019 -0.00017 -3.13436 D35 -3.13032 -0.00201 -0.00076 -0.00337 -0.00388 -3.13420 D36 0.00788 -0.00108 -0.00031 -0.00193 -0.00213 0.00575 D37 -1.02265 0.01601 0.00570 0.05100 0.05606 -0.96659 D38 1.23016 0.01856 0.00518 0.04360 0.04532 1.27549 D39 -3.08000 0.00337 0.00350 0.01526 0.01991 -3.06010 D40 0.32843 0.00878 0.00518 0.03792 0.04191 0.37034 D41 -0.21238 -0.03474 -0.01462 -0.13785 -0.14859 -0.36097 D42 2.57909 0.01670 0.00722 0.06118 0.06632 2.64541 D43 2.03828 -0.02683 -0.01259 -0.11459 -0.12417 1.91411 D44 -1.74510 0.02094 0.00844 0.07062 0.07729 -1.66781 D45 -2.28591 -0.02259 -0.01136 -0.10515 -0.11320 -2.39912 D46 0.40568 -0.02758 -0.00578 -0.07453 -0.07937 0.32631 D47 1.04727 0.06248 -0.00428 0.18764 0.18591 1.23318 Item Value Threshold Converged? Maximum Force 0.195658 0.000450 NO RMS Force 0.026871 0.000300 NO Maximum Displacement 0.518409 0.001800 NO RMS Displacement 0.067857 0.001200 NO Predicted change in Energy=-8.134448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895197 -1.016670 -0.560186 2 6 0 -1.590950 -1.499066 -0.700639 3 6 0 -0.525638 -0.613788 -0.882095 4 6 0 -0.787509 0.799689 -0.914826 5 6 0 -2.102065 1.264950 -0.768282 6 6 0 -3.151893 0.357995 -0.596936 7 1 0 1.227351 -1.077728 -2.005499 8 1 0 -3.717219 -1.716894 -0.420318 9 1 0 -1.406251 -2.571240 -0.670545 10 6 0 0.957273 -1.104475 -0.938330 11 6 0 0.337256 1.771095 -1.107379 12 1 0 -2.306974 2.334306 -0.789200 13 1 0 -4.171960 0.722525 -0.490254 14 1 0 0.128375 2.824948 -0.842295 15 8 0 2.241275 -0.415327 0.243203 16 16 0 1.920843 1.257111 -0.230180 17 8 0 0.929805 0.415465 0.588054 18 1 0 1.068661 -2.145065 -0.604800 19 1 0 0.697817 1.738025 -2.158297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397675 0.000000 3 C 2.425026 1.396972 0.000000 4 C 2.804868 2.444518 1.437903 0.000000 5 C 2.424491 2.811690 2.455145 1.402142 0.000000 6 C 1.398910 2.428163 2.814764 2.426203 1.397879 7 H 4.368989 3.134167 2.133130 2.962081 4.254863 8 H 1.088851 2.155702 3.408266 3.893704 3.408988 9 H 2.155418 1.088382 2.156815 3.435939 3.900008 10 C 3.871980 2.589525 1.562997 2.582761 3.873324 11 C 4.303465 3.818032 2.546175 1.498600 2.514250 12 H 3.409911 3.900676 3.445729 2.163240 1.089012 13 H 2.158660 3.411941 3.903196 3.411851 2.157775 14 H 4.896898 4.655453 3.500604 2.223911 2.722854 15 O 5.233584 4.092832 2.993575 3.462777 4.765609 16 S 5.336031 4.488934 3.148099 2.830750 4.058744 17 O 4.242654 3.417655 2.310631 2.314184 3.428339 18 H 4.121582 2.738618 2.227889 3.494719 4.659231 19 H 4.801256 4.223977 2.942204 2.152415 3.161532 6 7 8 9 10 6 C 0.000000 7 H 4.819038 0.000000 8 H 2.157766 5.231645 0.000000 9 H 3.410733 3.308858 2.476508 0.000000 10 C 4.374999 1.101139 4.742813 2.794522 0.000000 11 C 3.798890 3.116839 5.392299 4.699629 2.946507 12 H 2.157929 5.060910 4.305471 4.988963 4.743707 13 H 1.088485 5.889774 2.482427 4.304711 5.463308 14 H 4.111717 4.218018 5.966154 5.612791 4.017046 15 O 5.512724 2.554110 6.134981 4.334437 1.876062 16 S 5.164840 3.013995 6.377194 5.091144 2.647080 17 O 4.250620 3.007437 5.211392 3.995202 2.154256 18 H 4.906980 1.768149 4.808536 2.512198 1.098398 19 H 4.377511 2.869185 5.869377 5.020984 3.104101 11 12 13 14 15 11 C 0.000000 12 H 2.722205 0.000000 13 H 4.670479 2.483018 0.000000 14 H 1.106574 2.484850 4.799688 0.000000 15 O 3.198406 5.414140 6.554560 4.017715 0.000000 16 S 1.881862 4.398555 6.121738 2.458808 1.767432 17 O 2.250187 4.006934 5.223509 2.914413 1.590311 18 H 4.015452 5.611923 5.974973 5.063751 2.255245 19 H 1.111543 3.355406 5.246746 1.799313 3.575807 16 17 18 19 16 S 0.000000 17 O 1.536239 0.000000 18 H 3.527231 2.828161 0.000000 19 H 2.333390 3.057030 4.198723 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949363 0.693173 -0.223373 2 6 0 -1.789561 1.399177 0.108156 3 6 0 -0.599495 0.718018 0.375171 4 6 0 -0.581659 -0.717650 0.297044 5 6 0 -1.754157 -1.408335 -0.040895 6 6 0 -2.934542 -0.703836 -0.294741 7 1 0 0.888486 1.413341 1.736305 8 1 0 -3.871016 1.235526 -0.428327 9 1 0 -1.816066 2.485981 0.160428 10 6 0 0.742333 1.472232 0.646498 11 6 0 0.681898 -1.472857 0.577916 12 1 0 -1.746839 -2.495453 -0.104674 13 1 0 -3.844496 -1.243766 -0.550200 14 1 0 0.715045 -2.523199 0.231234 15 8 0 2.262991 1.130600 -0.397769 16 16 0 2.224045 -0.604033 -0.061095 17 8 0 1.187732 0.098080 -0.951671 18 1 0 0.685334 2.538062 0.387201 19 1 0 0.906331 -1.454937 1.666417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2414376 0.7870572 0.6370367 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 347.9319468591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006550 0.004292 0.004173 Ang= -1.02 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) = 0.205297696199 A.U. after 23 cycles NFock= 22 Conv=0.91D-08 -V/T= 1.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003264859 0.002820041 -0.002264582 2 6 0.009823546 -0.001001227 -0.000864522 3 6 0.032932448 0.016680888 0.010457749 4 6 0.007637584 -0.004357407 -0.003223615 5 6 0.004066231 -0.001653827 -0.002534271 6 6 0.000842717 -0.003973873 0.000198055 7 1 0.021565031 0.016263991 0.011237579 8 1 0.000327529 -0.000053061 0.000064933 9 1 -0.000202355 -0.000610605 0.001144547 10 6 -0.011039161 -0.018618390 0.014528927 11 6 0.003011754 0.009123389 -0.029492923 12 1 0.000272108 -0.000483169 0.000512995 13 1 -0.000197521 0.000220378 0.000543484 14 1 -0.002852586 -0.007026986 0.000653697 15 8 -0.051649957 -0.066728924 -0.067671796 16 16 0.035487888 0.078571288 -0.041183175 17 8 -0.041169109 -0.030952285 0.101477765 18 1 0.003301126 0.006928011 0.008979436 19 1 -0.008892413 0.004851767 -0.002564284 ------------------------------------------------------------------- Cartesian Forces: Max 0.101477765 RMS 0.025925211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097565261 RMS 0.017470047 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.26D-02 DEPred=-8.13D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 5.0454D-01 1.3852D+00 Trust test= 1.02D+00 RLast= 4.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00741 0.00769 0.01332 0.01667 0.01716 Eigenvalues --- 0.02072 0.02086 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.02348 0.04129 0.05660 0.06678 Eigenvalues --- 0.06947 0.08560 0.10345 0.11639 0.12178 Eigenvalues --- 0.13638 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21093 0.22000 0.22427 0.22824 0.23475 Eigenvalues --- 0.24684 0.25079 0.30505 0.32390 0.32679 Eigenvalues --- 0.32932 0.33077 0.34341 0.34871 0.34899 Eigenvalues --- 0.34994 0.35002 0.39462 0.41513 0.43866 Eigenvalues --- 0.45213 0.45825 0.46157 0.57632 0.92399 Eigenvalues --- 1.97630 RFO step: Lambda=-1.07080189D-01 EMin= 7.41254737D-03 Quartic linear search produced a step of 1.00294. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.09759817 RMS(Int)= 0.04238387 Iteration 2 RMS(Cart)= 0.05175072 RMS(Int)= 0.01293047 Iteration 3 RMS(Cart)= 0.00964669 RMS(Int)= 0.01125646 Iteration 4 RMS(Cart)= 0.00039650 RMS(Int)= 0.01125461 Iteration 5 RMS(Cart)= 0.00001730 RMS(Int)= 0.01125460 Iteration 6 RMS(Cart)= 0.00000080 RMS(Int)= 0.01125460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64122 0.00052 0.00327 0.00151 0.00470 2.64593 R2 2.64356 -0.00416 -0.00169 -0.00830 -0.00998 2.63358 R3 2.05763 -0.00020 -0.00056 -0.00046 -0.00102 2.05661 R4 2.63990 -0.00491 -0.01262 -0.00949 -0.02220 2.61770 R5 2.05674 0.00060 -0.00001 0.00181 0.00181 2.05855 R6 2.71724 -0.00229 0.02973 -0.01252 0.01577 2.73301 R7 2.95364 -0.03376 -0.01753 -0.10915 -0.12843 2.82520 R8 2.64966 -0.00386 0.00099 -0.01032 -0.00925 2.64042 R9 2.83194 -0.00735 0.03946 -0.04205 -0.00247 2.82948 R10 2.64161 0.00080 0.00354 0.00103 0.00466 2.64627 R11 2.05793 -0.00054 -0.00074 -0.00138 -0.00213 2.05581 R12 2.05694 0.00031 0.00001 0.00096 0.00097 2.05791 R13 2.08085 -0.00521 -0.01719 -0.01108 -0.02827 2.05259 R14 3.54524 -0.06695 -0.01939 -0.38561 -0.40708 3.13816 R15 2.07567 -0.00350 -0.01117 -0.00738 -0.01855 2.05712 R16 2.09112 -0.00600 -0.00362 -0.01767 -0.02129 2.06983 R17 3.55620 0.01236 0.14255 -0.02278 0.12240 3.67860 R18 2.10051 -0.00060 0.00642 -0.00390 0.00252 2.10303 R19 3.33996 0.04094 0.12500 0.09797 0.22448 3.56444 R20 2.90307 0.09757 0.13678 0.12049 0.25727 3.16034 A1 2.10337 -0.00166 0.00262 -0.00566 -0.00324 2.10013 A2 2.08913 0.00057 -0.00168 0.00175 0.00017 2.08930 A3 2.09069 0.00109 -0.00094 0.00391 0.00306 2.09375 A4 2.10127 0.00046 -0.00073 0.00274 0.00171 2.10299 A5 2.08930 -0.00069 0.00052 -0.00383 -0.00317 2.08613 A6 2.09261 0.00023 0.00022 0.00108 0.00146 2.09407 A7 2.07947 0.00215 0.00226 0.00308 0.00596 2.08543 A8 2.12850 -0.01843 -0.02738 -0.05945 -0.08569 2.04281 A9 2.07211 0.01647 0.02541 0.05789 0.08125 2.15336 A10 2.08811 -0.00248 -0.00595 -0.00311 -0.00927 2.07884 A11 2.09836 0.00559 -0.00993 0.01048 0.00056 2.09892 A12 2.09671 -0.00311 0.01587 -0.00741 0.00838 2.10509 A13 2.09627 0.00158 -0.00159 0.00404 0.00249 2.09876 A14 2.09466 -0.00090 0.00089 -0.00263 -0.00176 2.09290 A15 2.09225 -0.00068 0.00070 -0.00141 -0.00074 2.09151 A16 2.09783 -0.00004 0.00344 -0.00105 0.00236 2.10020 A17 2.09264 0.00012 -0.00181 0.00109 -0.00071 2.09194 A18 2.09271 -0.00008 -0.00163 -0.00004 -0.00166 2.09105 A19 1.83376 0.01636 0.01514 0.08068 0.09444 1.92820 A20 2.10757 -0.00490 0.07007 -0.06220 0.00480 2.11237 A21 1.96352 0.00917 0.02983 0.02247 0.04843 2.01195 A22 2.01925 -0.02129 -0.10076 -0.05616 -0.15581 1.86344 A23 1.86756 0.00599 0.03090 0.03188 0.05093 1.91849 A24 1.65827 -0.00502 -0.04385 -0.01365 -0.05636 1.60191 A25 2.03183 0.00458 0.01066 0.02267 0.03248 2.06431 A26 1.97648 -0.01337 -0.00817 -0.07232 -0.07684 1.89965 A27 1.92373 -0.00576 -0.04230 -0.00884 -0.04981 1.87393 A28 1.88314 0.00480 0.02010 0.00790 0.02614 1.90928 A29 1.89236 -0.00180 -0.00604 0.00160 -0.00608 1.88628 A30 1.73110 0.01309 0.02953 0.05578 0.08267 1.81377 A31 1.62565 0.02243 -0.00634 0.10860 0.09934 1.72500 A32 2.13632 -0.02248 -0.00917 -0.08974 -0.10720 2.02912 A33 1.42533 0.03960 0.11476 0.11052 0.27767 1.70300 A34 0.99546 -0.01350 0.01397 0.03062 0.12495 1.12041 D1 -0.00194 -0.00001 0.00022 -0.00058 -0.00074 -0.00268 D2 -3.14104 -0.00014 -0.00396 0.00210 -0.00222 3.13992 D3 3.14050 0.00036 0.00289 0.00019 0.00292 -3.13976 D4 0.00140 0.00022 -0.00129 0.00288 0.00143 0.00284 D5 -0.00565 0.00077 0.00357 0.00414 0.00767 0.00202 D6 3.13759 0.00035 0.00181 0.00091 0.00291 3.14050 D7 3.13509 0.00041 0.00091 0.00337 0.00400 3.13910 D8 -0.00485 -0.00002 -0.00085 0.00013 -0.00076 -0.00561 D9 0.00611 -0.00083 -0.00558 -0.00227 -0.00727 -0.00116 D10 3.06197 0.00257 -0.00036 0.02154 0.02008 3.08204 D11 -3.13798 -0.00070 -0.00139 -0.00497 -0.00578 3.13942 D12 -0.08212 0.00270 0.00382 0.01884 0.02156 -0.06056 D13 -0.00285 0.00093 0.00720 0.00169 0.00849 0.00564 D14 3.14100 0.00300 0.01225 0.02250 0.03376 -3.10842 D15 -3.06150 -0.00065 0.00485 -0.01563 -0.01217 -3.07367 D16 0.08236 0.00142 0.00991 0.00518 0.01310 0.09546 D17 1.80576 0.01562 0.05201 0.06751 0.12230 1.92807 D18 -2.15520 -0.00310 -0.01552 0.01254 -0.00545 -2.16065 D19 -0.21985 -0.00584 -0.00655 -0.02964 -0.03983 -0.25969 D20 -1.42122 0.01833 0.05610 0.08866 0.14682 -1.27440 D21 0.90101 -0.00039 -0.01143 0.03370 0.01907 0.92007 D22 2.83635 -0.00312 -0.00246 -0.00849 -0.01532 2.82104 D23 -0.00461 -0.00020 -0.00348 0.00178 -0.00171 -0.00632 D24 3.13847 -0.00004 -0.00150 0.00283 0.00131 3.13978 D25 3.13472 -0.00225 -0.00849 -0.01899 -0.02708 3.10763 D26 -0.00539 -0.00209 -0.00651 -0.01794 -0.02407 -0.02946 D27 -2.84991 -0.00217 -0.01640 -0.01336 -0.03002 -2.87994 D28 -0.65205 -0.00361 0.01401 -0.04876 -0.03597 -0.68801 D29 1.26923 0.00160 0.02016 -0.02572 -0.00411 1.26511 D30 0.29395 -0.00010 -0.01136 0.00755 -0.00434 0.28961 D31 2.49182 -0.00153 0.01905 -0.02785 -0.01029 2.48154 D32 -1.87009 0.00367 0.02520 -0.00480 0.02157 -1.84852 D33 0.00888 -0.00065 -0.00192 -0.00468 -0.00631 0.00256 D34 -3.13436 -0.00022 -0.00017 -0.00145 -0.00155 -3.13591 D35 -3.13420 -0.00081 -0.00390 -0.00573 -0.00933 3.13966 D36 0.00575 -0.00038 -0.00214 -0.00250 -0.00456 0.00118 D37 -0.96659 0.01196 0.05623 0.01361 0.06712 -0.89948 D38 1.27549 0.00838 0.04546 0.01032 0.04892 1.32441 D39 -3.06010 0.00641 0.01996 0.02332 0.04619 -3.01391 D40 0.37034 0.01525 0.04203 0.10133 0.12205 0.49239 D41 -0.36097 -0.02937 -0.14903 -0.15094 -0.27951 -0.64047 D42 2.64541 0.01488 0.06652 0.08139 0.12639 2.77180 D43 1.91411 -0.02974 -0.12454 -0.17089 -0.27517 1.63894 D44 -1.66781 0.01988 0.07752 0.10896 0.16746 -1.50036 D45 -2.39912 -0.02474 -0.11353 -0.14332 -0.23410 -2.63322 D46 0.32631 -0.01495 -0.07960 -0.04727 -0.11240 0.21391 D47 1.23318 0.06721 0.18645 0.30740 0.47617 1.70935 Item Value Threshold Converged? Maximum Force 0.097565 0.000450 NO RMS Force 0.017470 0.000300 NO Maximum Displacement 1.049334 0.001800 NO RMS Displacement 0.142192 0.001200 NO Predicted change in Energy=-1.393709D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859264 -1.024833 -0.573737 2 6 0 -1.544048 -1.481646 -0.722015 3 6 0 -0.504092 -0.584089 -0.900156 4 6 0 -0.785629 0.834095 -0.933765 5 6 0 -2.104299 1.269167 -0.778435 6 6 0 -3.137231 0.340532 -0.600530 7 1 0 1.275655 -1.055211 -1.977963 8 1 0 -3.666360 -1.741176 -0.432782 9 1 0 -1.341409 -2.551688 -0.697463 10 6 0 0.877736 -1.150258 -0.971774 11 6 0 0.319103 1.817304 -1.167769 12 1 0 -2.330689 2.333021 -0.799873 13 1 0 -4.163098 0.687341 -0.485481 14 1 0 0.130722 2.872626 -0.943037 15 8 0 2.068535 -0.635503 0.064933 16 16 0 1.903218 1.224050 -0.204438 17 8 0 1.125176 0.611674 1.143338 18 1 0 0.976956 -2.178786 -0.629295 19 1 0 0.612018 1.739237 -2.238562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400163 0.000000 3 C 2.418190 1.385226 0.000000 4 C 2.808058 2.445954 1.446249 0.000000 5 C 2.423697 2.807852 2.451537 1.397249 0.000000 6 C 1.393630 2.423494 2.806800 2.425836 1.400344 7 H 4.366959 3.116084 2.133336 2.984747 4.273837 8 H 1.088310 2.157595 3.399592 3.896358 3.409058 9 H 2.156497 1.089338 2.147936 3.439223 3.897113 10 C 3.760231 2.457079 1.495033 2.589572 3.844935 11 C 4.304955 3.814852 2.552636 1.497295 2.514938 12 H 3.406716 3.895709 3.443261 2.156830 1.087887 13 H 2.153906 3.408793 3.895744 3.410248 2.159398 14 H 4.926112 4.670480 3.514783 2.235038 2.755629 15 O 4.984243 3.792888 2.748172 3.362048 4.663859 16 S 5.279687 4.412745 3.090069 2.813162 4.048666 17 O 4.637053 3.871212 2.874061 2.831078 3.815103 18 H 4.006404 2.617262 2.193155 3.503835 4.626527 19 H 4.739359 4.162045 2.904285 2.115466 3.119505 6 7 8 9 10 6 C 0.000000 7 H 4.828973 0.000000 8 H 2.154442 5.223183 0.000000 9 H 3.405776 3.275385 2.476365 0.000000 10 C 4.298865 1.086181 4.613947 2.638912 0.000000 11 C 3.801166 3.134126 5.393227 4.697507 3.026038 12 H 2.158764 5.086622 4.303237 4.984932 4.738858 13 H 1.088997 5.902883 2.479358 4.300950 5.387324 14 H 4.148293 4.220171 5.997112 5.625891 4.091754 15 O 5.338117 2.231196 5.861676 3.985063 1.660643 16 S 5.132604 2.955377 6.313866 5.002687 2.697731 17 O 4.613319 3.541704 5.565866 4.413552 2.763933 18 H 4.824347 1.780604 4.668029 2.349152 1.088581 19 H 4.323933 2.883966 5.803329 4.960131 3.166154 11 12 13 14 15 11 C 0.000000 12 H 2.724466 0.000000 13 H 4.672522 2.482907 0.000000 14 H 1.095307 2.523928 4.839599 0.000000 15 O 3.255200 5.377100 6.394226 4.132565 0.000000 16 S 1.946631 4.417050 6.096493 2.530824 1.886221 17 O 2.728463 4.322280 5.533951 3.233234 1.899562 18 H 4.085518 5.596965 5.886894 5.131404 2.013758 19 H 1.112875 3.328954 5.194373 1.787345 3.614819 16 17 18 19 16 S 0.000000 17 O 1.672380 0.000000 18 H 3.552149 3.309209 0.000000 19 H 2.463792 3.601662 4.251332 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912756 0.700736 -0.268835 2 6 0 -1.745929 1.388336 0.086380 3 6 0 -0.585906 0.694556 0.389475 4 6 0 -0.586861 -0.750784 0.338202 5 6 0 -1.760304 -1.417315 -0.023838 6 6 0 -2.919612 -0.691756 -0.324722 7 1 0 0.899369 1.429805 1.732788 8 1 0 -3.816517 1.258698 -0.506138 9 1 0 -1.754820 2.476973 0.124413 10 6 0 0.634920 1.506401 0.682079 11 6 0 0.644981 -1.519544 0.703532 12 1 0 -1.775244 -2.504191 -0.068282 13 1 0 -3.831678 -1.218802 -0.600902 14 1 0 0.699622 -2.576543 0.421638 15 8 0 2.036111 1.287100 -0.181810 16 16 0 2.201301 -0.582676 0.003873 17 8 0 1.514449 -0.050871 -1.425208 18 1 0 0.578105 2.553320 0.389265 19 1 0 0.764665 -1.450037 1.807767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9905859 0.7791106 0.6410469 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9391790737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.006117 0.010110 -0.003937 Ang= 1.43 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) = 0.865624514018E-01 A.U. after 22 cycles NFock= 21 Conv=0.69D-08 -V/T= 1.0026 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 -0.003864795 0.001107046 -0.001289532 2 6 -0.007403241 -0.004238608 0.000192156 3 6 0.014487825 0.032411467 0.014995835 4 6 0.011904601 -0.013200195 0.002503741 5 6 0.004579736 -0.000097948 -0.001703056 6 6 -0.001175028 -0.001871049 -0.000132579 7 1 0.008970822 0.003068809 -0.000938828 8 1 -0.000134734 -0.000380058 0.000214096 9 1 -0.000687822 -0.001150192 0.001198502 10 6 0.059069289 0.007707559 0.041803756 11 6 0.027965869 -0.033365787 -0.004919079 12 1 -0.000340014 0.000147366 0.000690873 13 1 0.000067725 0.000487430 0.000516434 14 1 -0.001304979 -0.004635031 0.005045008 15 8 -0.051151875 0.003253012 -0.130122161 16 16 -0.076202539 -0.084149078 0.103198768 17 8 0.021681019 0.098024672 -0.033232904 18 1 -0.005481065 -0.008204497 0.000216915 19 1 -0.000980793 0.005085083 0.001762056 ------------------------------------------------------------------- Cartesian Forces: Max 0.130122161 RMS 0.033428116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090921612 RMS 0.019984840 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.19D-01 DEPred=-1.39D-01 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 8.4853D-01 3.0952D+00 Trust test= 8.52D-01 RLast= 1.03D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Linear search step of 1.426 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13426966 RMS(Int)= 0.13073355 Iteration 2 RMS(Cart)= 0.09012197 RMS(Int)= 0.08710345 Iteration 3 RMS(Cart)= 0.07632111 RMS(Int)= 0.05211889 Iteration 4 RMS(Cart)= 0.04893237 RMS(Int)= 0.03563304 Iteration 5 RMS(Cart)= 0.02266702 RMS(Int)= 0.03323817 Iteration 6 RMS(Cart)= 0.00409157 RMS(Int)= 0.03316697 Iteration 7 RMS(Cart)= 0.00010574 RMS(Int)= 0.03316682 Iteration 8 RMS(Cart)= 0.00000915 RMS(Int)= 0.03316682 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.03316682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64593 0.00229 0.00941 0.00000 0.01107 2.65700 R2 2.63358 -0.00232 -0.01996 0.00000 -0.01795 2.61563 R3 2.05661 0.00038 -0.00204 0.00000 -0.00204 2.05456 R4 2.61770 0.01284 -0.04439 0.00000 -0.04468 2.57302 R5 2.05855 0.00103 0.00361 0.00000 0.00361 2.06216 R6 2.73301 -0.01925 0.03154 0.00000 0.05076 2.78377 R7 2.82520 -0.00165 -0.25686 0.00000 -0.23503 2.59017 R8 2.64042 -0.00187 -0.01849 0.00000 -0.02017 2.62025 R9 2.82948 -0.01382 -0.00493 0.00000 -0.00410 2.82537 R10 2.64627 0.00104 0.00932 0.00000 0.00960 2.65587 R11 2.05581 0.00020 -0.00425 0.00000 -0.00425 2.05156 R12 2.05791 0.00015 0.00194 0.00000 0.00194 2.05984 R13 2.05259 0.00442 -0.05653 0.00000 -0.05653 1.99605 R14 3.13816 -0.09092 -0.81417 0.00000 -0.81260 2.32556 R15 2.05712 0.00732 -0.03710 0.00000 -0.03710 2.02001 R16 2.06983 -0.00321 -0.04259 0.00000 -0.04259 2.02724 R17 3.67860 -0.03721 0.24479 0.00000 0.23218 3.91078 R18 2.10303 -0.00231 0.00504 0.00000 0.00504 2.10807 R19 3.56444 -0.02032 0.44896 0.00000 0.43093 3.99538 R20 3.16034 -0.07276 0.51454 0.00000 0.51454 3.67488 A1 2.10013 -0.00262 -0.00648 0.00000 -0.00371 2.09642 A2 2.08930 0.00112 0.00034 0.00000 -0.00106 2.08823 A3 2.09375 0.00151 0.00612 0.00000 0.00470 2.09845 A4 2.10299 0.00074 0.00343 0.00000 0.00388 2.10687 A5 2.08613 -0.00144 -0.00633 0.00000 -0.00658 2.07955 A6 2.09407 0.00070 0.00291 0.00000 0.00269 2.09676 A7 2.08543 -0.00264 0.01192 0.00000 0.00600 2.09144 A8 2.04281 0.00321 -0.17137 0.00000 -0.17319 1.86962 A9 2.15336 -0.00023 0.16250 0.00000 0.16867 2.32203 A10 2.07884 0.00422 -0.01854 0.00000 -0.01523 2.06361 A11 2.09892 -0.00276 0.00112 0.00000 -0.01268 2.08624 A12 2.10509 -0.00155 0.01676 0.00000 0.02509 2.13018 A13 2.09876 0.00192 0.00498 0.00000 0.00264 2.10141 A14 2.09290 -0.00055 -0.00352 0.00000 -0.00234 2.09056 A15 2.09151 -0.00136 -0.00147 0.00000 -0.00037 2.09114 A16 2.10020 -0.00159 0.00473 0.00000 0.00610 2.10629 A17 2.09194 0.00125 -0.00141 0.00000 -0.00214 2.08980 A18 2.09105 0.00035 -0.00332 0.00000 -0.00404 2.08701 A19 1.92820 0.00877 0.18887 0.00000 0.16154 2.08974 A20 2.11237 -0.01909 0.00960 0.00000 -0.01054 2.10183 A21 2.01195 0.00015 0.09686 0.00000 0.07182 2.08377 A22 1.86344 0.00004 -0.31163 0.00000 -0.28412 1.57932 A23 1.91849 -0.00071 0.10187 0.00000 0.04534 1.96383 A24 1.60191 0.01096 -0.11271 0.00000 -0.10026 1.50165 A25 2.06431 0.00423 0.06496 0.00000 0.09267 2.15698 A26 1.89965 -0.00039 -0.15367 0.00000 -0.16666 1.73298 A27 1.87393 -0.00406 -0.09962 0.00000 -0.10435 1.76958 A28 1.90928 -0.01105 0.05228 0.00000 0.05402 1.96330 A29 1.88628 0.00025 -0.01217 0.00000 -0.02137 1.86490 A30 1.81377 0.01258 0.16534 0.00000 0.15542 1.96919 A31 1.72500 0.03671 0.19869 0.00000 0.14662 1.87161 A32 2.02912 -0.02867 -0.21439 0.00000 -0.17554 1.85358 A33 1.70300 -0.02990 0.55533 0.00000 0.74417 2.44717 A34 1.12041 0.08601 0.24990 0.00000 0.41095 1.53136 D1 -0.00268 0.00097 -0.00147 0.00000 -0.00234 -0.00502 D2 3.13992 0.00216 -0.00445 0.00000 -0.00829 3.13163 D3 -3.13976 -0.00006 0.00584 0.00000 0.00666 -3.13311 D4 0.00284 0.00114 0.00287 0.00000 0.00071 0.00354 D5 0.00202 -0.00063 0.01534 0.00000 0.01702 0.01905 D6 3.14050 -0.00066 0.00582 0.00000 0.00628 -3.13641 D7 3.13910 0.00039 0.00801 0.00000 0.00795 -3.13613 D8 -0.00561 0.00037 -0.00152 0.00000 -0.00279 -0.00840 D9 -0.00116 0.00066 -0.01454 0.00000 -0.01579 -0.01694 D10 3.08204 0.00690 0.04016 0.00000 0.02939 3.11144 D11 3.13942 -0.00055 -0.01156 0.00000 -0.00978 3.12964 D12 -0.06056 0.00570 0.04313 0.00000 0.03540 -0.02516 D13 0.00564 -0.00261 0.01698 0.00000 0.01953 0.02517 D14 -3.10842 0.00128 0.06753 0.00000 0.07555 -3.03287 D15 -3.07367 -0.00938 -0.02435 0.00000 -0.02548 -3.09915 D16 0.09546 -0.00549 0.02620 0.00000 0.03054 0.12600 D17 1.92807 0.00415 0.24460 0.00000 0.26776 2.19583 D18 -2.16065 -0.00399 -0.01090 0.00000 -0.00171 -2.16236 D19 -0.25969 -0.00239 -0.07967 0.00000 -0.09070 -0.35039 D20 -1.27440 0.01058 0.29364 0.00000 0.31295 -0.96144 D21 0.92007 0.00243 0.03813 0.00000 0.04348 0.96355 D22 2.82104 0.00403 -0.03063 0.00000 -0.04551 2.77553 D23 -0.00632 0.00294 -0.00341 0.00000 -0.00521 -0.01153 D24 3.13978 0.00147 0.00262 0.00000 0.00381 -3.13960 D25 3.10763 -0.00098 -0.05417 0.00000 -0.06335 3.04428 D26 -0.02946 -0.00244 -0.04814 0.00000 -0.05434 -0.08379 D27 -2.87994 -0.00715 -0.06005 0.00000 -0.06691 -2.94685 D28 -0.68801 -0.01947 -0.07194 0.00000 -0.07676 -0.76478 D29 1.26511 -0.00709 -0.00823 0.00000 -0.01022 1.25490 D30 0.28961 -0.00329 -0.00868 0.00000 -0.00801 0.28160 D31 2.48154 -0.01562 -0.02057 0.00000 -0.01786 2.46367 D32 -1.84852 -0.00324 0.04314 0.00000 0.04869 -1.79984 D33 0.00256 -0.00139 -0.01263 0.00000 -0.01274 -0.01017 D34 -3.13591 -0.00136 -0.00310 0.00000 -0.00201 -3.13793 D35 3.13966 0.00008 -0.01865 0.00000 -0.02176 3.11789 D36 0.00118 0.00011 -0.00913 0.00000 -0.01104 -0.00986 D37 -0.89948 0.00754 0.13423 0.00000 0.12644 -0.77303 D38 1.32441 0.00414 0.09785 0.00000 0.09234 1.41674 D39 -3.01391 0.00708 0.09238 0.00000 0.11167 -2.90224 D40 0.49239 0.03467 0.24410 0.00000 0.16663 0.65901 D41 -0.64047 -0.04949 -0.55901 0.00000 -0.56007 -1.20054 D42 2.77180 0.03157 0.25277 0.00000 0.19819 2.96998 D43 1.63894 -0.05259 -0.55034 0.00000 -0.52850 1.11043 D44 -1.50036 0.03336 0.33491 0.00000 0.29855 -1.20181 D45 -2.63322 -0.05080 -0.46820 0.00000 -0.42814 -3.06136 D46 0.21391 -0.01770 -0.22481 0.00000 -0.16967 0.04423 D47 1.70935 0.00615 0.95234 0.00000 0.81546 2.52481 Item Value Threshold Converged? Maximum Force 0.090922 0.000450 NO RMS Force 0.019985 0.000300 NO Maximum Displacement 1.992581 0.001800 NO RMS Displacement 0.296601 0.001200 NO Predicted change in Energy=-5.014465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813095 -1.056095 -0.661684 2 6 0 -1.468820 -1.450394 -0.781480 3 6 0 -0.480879 -0.522534 -0.911682 4 6 0 -0.821486 0.910166 -0.949248 5 6 0 -2.153808 1.271348 -0.818629 6 6 0 -3.146093 0.287360 -0.669099 7 1 0 1.367664 -1.040787 -1.774703 8 1 0 -3.587237 -1.811365 -0.550619 9 1 0 -1.223170 -2.513495 -0.764319 10 6 0 0.707472 -1.203372 -0.966366 11 6 0 0.248893 1.914980 -1.232147 12 1 0 -2.433217 2.320091 -0.844635 13 1 0 -4.189730 0.586255 -0.570949 14 1 0 0.118310 2.972378 -1.106866 15 8 0 1.607881 -0.950696 -0.166442 16 16 0 1.748641 1.154195 -0.026003 17 8 0 2.179604 0.922796 1.856132 18 1 0 0.756764 -2.203519 -0.592307 19 1 0 0.435308 1.738543 -2.317757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406021 0.000000 3 C 2.405497 1.361582 0.000000 4 C 2.813428 2.453453 1.473110 0.000000 5 C 2.424103 2.806860 2.454661 1.386577 0.000000 6 C 1.384129 2.417781 2.796094 2.422844 1.405425 7 H 4.326406 3.033136 2.104876 3.046304 4.319815 8 H 1.087228 2.161316 3.382442 3.900643 3.410229 9 H 2.159261 1.091248 2.129938 3.452101 3.897957 10 C 3.536794 2.198056 1.370659 2.608648 3.785893 11 C 4.304472 3.805178 2.564516 1.495123 2.521554 12 H 3.402412 3.892377 3.449150 2.143947 1.085637 13 H 2.144917 3.405233 3.886012 3.404864 2.162331 14 H 5.001991 4.710177 3.551273 2.271735 2.852912 15 O 4.449877 3.177116 2.258677 3.158705 4.417367 16 S 5.108708 4.207931 2.926876 2.741803 3.983853 17 O 5.931479 5.089207 4.102187 4.108145 5.104341 18 H 3.750372 2.357161 2.111746 3.509033 4.538430 19 H 4.593985 4.019349 2.815833 2.034344 3.028065 6 7 8 9 10 6 C 0.000000 7 H 4.833253 0.000000 8 H 2.147858 5.161707 0.000000 9 H 3.398748 3.146771 2.475372 0.000000 10 C 4.142537 1.056265 4.357410 2.341927 0.000000 11 C 3.806849 3.206645 5.391291 4.690120 3.163076 12 H 2.161249 5.158218 4.299666 4.983394 4.721602 13 H 1.090022 5.914466 2.472244 4.294918 5.228929 14 H 4.249387 4.255864 6.076569 5.657889 4.219448 15 O 4.938190 1.628596 5.279924 3.288564 1.230634 16 S 5.012324 2.832144 6.127101 4.777941 2.743435 17 O 5.928206 4.206883 6.820890 5.500339 3.828088 18 H 4.630623 1.767260 4.361865 2.011421 1.068946 19 H 4.201242 2.981421 5.648494 4.821156 3.248876 11 12 13 14 15 11 C 0.000000 12 H 2.740072 0.000000 13 H 4.680178 2.483230 0.000000 14 H 1.072771 2.646608 4.953786 0.000000 15 O 3.345844 5.242944 6.011501 4.300434 0.000000 16 S 2.069497 4.417850 5.990306 2.670586 2.114262 17 O 3.774856 5.524915 6.824397 4.150792 2.815607 18 H 4.198733 5.541001 5.679005 5.240449 1.573318 19 H 1.115540 3.276693 5.076424 1.757582 3.638007 16 17 18 19 16 S 0.000000 17 O 1.944661 0.000000 18 H 3.546656 4.218196 0.000000 19 H 2.705262 4.596668 4.315132 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874196 0.672389 -0.501282 2 6 0 -1.721146 1.335050 -0.044936 3 6 0 -0.627925 0.630675 0.358336 4 6 0 -0.656652 -0.842016 0.338038 5 6 0 -1.802618 -1.469445 -0.126388 6 6 0 -2.906766 -0.710474 -0.550701 7 1 0 0.782024 1.494923 1.660495 8 1 0 -3.734443 1.252203 -0.826638 9 1 0 -1.709285 2.425979 -0.021374 10 6 0 0.334579 1.542922 0.704887 11 6 0 0.490991 -1.609497 0.911867 12 1 0 -1.851618 -2.553707 -0.150509 13 1 0 -3.802136 -1.217704 -0.910117 14 1 0 0.623254 -2.665959 0.780588 15 8 0 1.443612 1.511466 0.172425 16 16 0 2.056429 -0.511368 0.120454 17 8 0 2.900909 -0.131471 -1.589587 18 1 0 0.266967 2.543280 0.334270 19 1 0 0.348604 -1.434710 2.004389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7642275 0.7176419 0.6025411 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 336.8887330840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998188 0.004311 0.058035 -0.015330 Ang= 6.90 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) = 0.252693580315 A.U. after 26 cycles NFock= 25 Conv=0.46D-08 -V/T= 1.0075 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 -0.006840414 -0.000974139 0.001203565 2 6 -0.052717756 -0.014434157 0.004467458 3 6 -0.107432750 0.090535693 -0.003236645 4 6 0.013817575 -0.024196542 0.002587039 5 6 0.005786866 0.001002752 -0.000196346 6 6 -0.005327418 -0.001135067 -0.000038646 7 1 -0.006814418 -0.009565169 -0.091991103 8 1 -0.001039089 -0.001164431 -0.000044623 9 1 -0.004751331 -0.003896143 0.000874448 10 6 0.000760813 -0.043738456 -0.121089183 11 6 0.011607251 -0.056826642 0.032145872 12 1 -0.001328921 0.001917326 0.000639717 13 1 -0.000111820 0.001100720 0.000383318 14 1 -0.001981157 0.001978262 0.010962238 15 8 0.180261425 0.174917932 0.215006372 16 16 0.036368896 -0.070823080 0.111329170 17 8 -0.053883794 0.028589166 -0.159408966 18 1 -0.026752248 -0.076411997 -0.010801281 19 1 0.020378293 0.003123972 0.007207598 ------------------------------------------------------------------- Cartesian Forces: Max 0.215006372 RMS 0.061805315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.280007235 RMS 0.042323928 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72794. Iteration 1 RMS(Cart)= 0.11090138 RMS(Int)= 0.07955050 Iteration 2 RMS(Cart)= 0.08439735 RMS(Int)= 0.02967520 Iteration 3 RMS(Cart)= 0.04313327 RMS(Int)= 0.00375007 Iteration 4 RMS(Cart)= 0.00302526 RMS(Int)= 0.00264016 Iteration 5 RMS(Cart)= 0.00002332 RMS(Int)= 0.00264013 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.00264013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65700 0.00433 -0.00806 0.00000 -0.00820 2.64879 R2 2.61563 -0.00348 0.01307 0.00000 0.01284 2.62847 R3 2.05456 0.00154 0.00149 0.00000 0.00149 2.05605 R4 2.57302 0.06269 0.03253 0.00000 0.03260 2.60562 R5 2.06216 0.00274 -0.00263 0.00000 -0.00263 2.05953 R6 2.78377 -0.03929 -0.03695 0.00000 -0.03732 2.74645 R7 2.59017 0.14496 0.17109 0.00000 0.17043 2.76060 R8 2.62025 0.00447 0.01468 0.00000 0.01482 2.63508 R9 2.82537 -0.00518 0.00299 0.00000 0.00323 2.82860 R10 2.65587 0.00317 -0.00699 0.00000 -0.00707 2.64880 R11 2.05156 0.00218 0.00309 0.00000 0.00309 2.05465 R12 2.05984 0.00044 -0.00141 0.00000 -0.00141 2.05843 R13 1.99605 0.06467 0.04115 0.00000 0.04115 2.03720 R14 2.32556 0.28001 0.59152 0.00000 0.59291 2.91847 R15 2.02001 0.06648 0.02701 0.00000 0.02701 2.04702 R16 2.02724 0.00347 0.03100 0.00000 0.03100 2.05824 R17 3.91078 -0.04356 -0.16902 0.00000 -0.16976 3.74102 R18 2.10807 -0.00410 -0.00367 0.00000 -0.00367 2.10440 R19 3.99538 -0.07895 -0.31369 0.00000 -0.31329 3.68209 R20 3.67488 -0.16963 -0.37455 0.00000 -0.37455 3.30032 A1 2.09642 -0.00529 0.00270 0.00000 0.00256 2.09899 A2 2.08823 0.00254 0.00078 0.00000 0.00085 2.08908 A3 2.09845 0.00278 -0.00342 0.00000 -0.00335 2.09510 A4 2.10687 0.00284 -0.00282 0.00000 -0.00265 2.10422 A5 2.07955 -0.00713 0.00479 0.00000 0.00471 2.08425 A6 2.09676 0.00430 -0.00196 0.00000 -0.00205 2.09471 A7 2.09144 -0.01252 -0.00437 0.00000 -0.00424 2.08720 A8 1.86962 0.05756 0.12607 0.00000 0.12547 1.99509 A9 2.32203 -0.04496 -0.12278 0.00000 -0.12214 2.19989 A10 2.06361 0.00746 0.01109 0.00000 0.01073 2.07434 A11 2.08624 0.00686 0.00923 0.00000 0.01127 2.09751 A12 2.13018 -0.01426 -0.01827 0.00000 -0.01961 2.11057 A13 2.10141 0.01039 -0.00193 0.00000 -0.00162 2.09979 A14 2.09056 -0.00432 0.00171 0.00000 0.00155 2.09211 A15 2.09114 -0.00601 0.00027 0.00000 0.00012 2.09126 A16 2.10629 -0.00268 -0.00444 0.00000 -0.00451 2.10179 A17 2.08980 0.00238 0.00156 0.00000 0.00160 2.09140 A18 2.08701 0.00033 0.00294 0.00000 0.00298 2.08999 A19 2.08974 -0.01835 -0.11759 0.00000 -0.11440 1.97534 A20 2.10183 -0.04729 0.00767 0.00000 0.01021 2.11205 A21 2.08377 -0.01688 -0.05228 0.00000 -0.04955 2.03422 A22 1.57932 0.05429 0.20682 0.00000 0.20418 1.78351 A23 1.96383 0.00624 -0.03301 0.00000 -0.02551 1.93832 A24 1.50165 0.05520 0.07298 0.00000 0.07193 1.57358 A25 2.15698 -0.02142 -0.06746 0.00000 -0.06982 2.08717 A26 1.73298 0.04918 0.12132 0.00000 0.11900 1.85198 A27 1.76958 0.00518 0.07596 0.00000 0.07722 1.84680 A28 1.96330 -0.03504 -0.03932 0.00000 -0.03706 1.92623 A29 1.86490 0.00978 0.01556 0.00000 0.01628 1.88119 A30 1.96919 -0.00403 -0.11314 0.00000 -0.11210 1.85709 A31 1.87161 -0.00174 -0.10673 0.00000 -0.10565 1.76597 A32 1.85358 0.01761 0.12778 0.00000 0.13081 1.98438 A33 2.44717 -0.04590 -0.54171 0.00000 -0.55647 1.89070 A34 1.53136 0.00367 -0.29915 0.00000 -0.29901 1.23235 D1 -0.00502 0.00061 0.00171 0.00000 0.00167 -0.00335 D2 3.13163 0.00499 0.00604 0.00000 0.00616 3.13778 D3 -3.13311 -0.00209 -0.00485 0.00000 -0.00488 -3.13799 D4 0.00354 0.00229 -0.00051 0.00000 -0.00040 0.00314 D5 0.01905 -0.00347 -0.01239 0.00000 -0.01243 0.00661 D6 -3.13641 -0.00143 -0.00457 0.00000 -0.00447 -3.14088 D7 -3.13613 -0.00075 -0.00579 0.00000 -0.00582 3.14123 D8 -0.00840 0.00128 0.00203 0.00000 0.00214 -0.00626 D9 -0.01694 0.00587 0.01149 0.00000 0.01144 -0.00551 D10 3.11144 0.01056 -0.02140 0.00000 -0.02080 3.09064 D11 3.12964 0.00149 0.00712 0.00000 0.00691 3.13655 D12 -0.02516 0.00617 -0.02577 0.00000 -0.02532 -0.05049 D13 0.02517 -0.00974 -0.01422 0.00000 -0.01401 0.01116 D14 -3.03287 -0.00975 -0.05500 0.00000 -0.05580 -3.08866 D15 -3.09915 -0.01690 0.01854 0.00000 0.01994 -3.07921 D16 0.12600 -0.01691 -0.02223 0.00000 -0.02185 0.10415 D17 2.19583 -0.03881 -0.19491 0.00000 -0.19809 1.99773 D18 -2.16236 -0.01593 0.00125 0.00000 0.00081 -2.16156 D19 -0.35039 0.01274 0.06602 0.00000 0.06855 -0.28184 D20 -0.96144 -0.03270 -0.22781 0.00000 -0.23129 -1.19273 D21 0.96355 -0.00982 -0.03165 0.00000 -0.03239 0.93116 D22 2.77553 0.01884 0.03313 0.00000 0.03535 2.81088 D23 -0.01153 0.00680 0.00379 0.00000 0.00352 -0.00801 D24 -3.13960 0.00192 -0.00277 0.00000 -0.00320 3.14038 D25 3.04428 0.00791 0.04612 0.00000 0.04720 3.09149 D26 -0.08379 0.00303 0.03955 0.00000 0.04049 -0.04330 D27 -2.94685 -0.00800 0.04871 0.00000 0.05106 -2.89579 D28 -0.76478 -0.02482 0.05588 0.00000 0.05916 -0.70562 D29 1.25490 -0.01276 0.00744 0.00000 0.00800 1.26289 D30 0.28160 -0.00914 0.00583 0.00000 0.00685 0.28845 D31 2.46367 -0.02596 0.01300 0.00000 0.01495 2.47862 D32 -1.79984 -0.01390 -0.03544 0.00000 -0.03621 -1.83605 D33 -0.01017 -0.00084 0.00927 0.00000 0.00944 -0.00073 D34 -3.13793 -0.00289 0.00147 0.00000 0.00149 -3.13643 D35 3.11789 0.00406 0.01584 0.00000 0.01617 3.13406 D36 -0.00986 0.00201 0.00804 0.00000 0.00822 -0.00164 D37 -0.77303 -0.01181 -0.09204 0.00000 -0.09105 -0.86408 D38 1.41674 -0.01530 -0.06721 0.00000 -0.06695 1.34979 D39 -2.90224 -0.01399 -0.08129 0.00000 -0.08329 -2.98553 D40 0.65901 0.01176 -0.12129 0.00000 -0.11587 0.54315 D41 -1.20054 0.01226 0.40769 0.00000 0.41172 -0.78882 D42 2.96998 -0.00083 -0.14427 0.00000 -0.14134 2.82864 D43 1.11043 -0.00034 0.38472 0.00000 0.38625 1.49668 D44 -1.20181 -0.01688 -0.21733 0.00000 -0.21641 -1.41822 D45 -3.06136 -0.01639 0.31166 0.00000 0.31117 -2.75018 D46 0.04423 0.01871 0.12351 0.00000 0.11981 0.16404 D47 2.52481 -0.02416 -0.59360 0.00000 -0.57880 1.94600 Item Value Threshold Converged? Maximum Force 0.280007 0.000450 NO RMS Force 0.042324 0.000300 NO Maximum Displacement 1.614959 0.001800 NO RMS Displacement 0.219088 0.001200 NO Predicted change in Energy=-4.553989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.841446 -1.037838 -0.602357 2 6 0 -1.517174 -1.475735 -0.741126 3 6 0 -0.492380 -0.568267 -0.906915 4 6 0 -0.791859 0.853407 -0.944532 5 6 0 -2.115613 1.266290 -0.797513 6 6 0 -3.136538 0.321209 -0.626493 7 1 0 1.313009 -1.046645 -1.930482 8 1 0 -3.638752 -1.766034 -0.468896 9 1 0 -1.301124 -2.543682 -0.716627 10 6 0 0.837965 -1.168445 -0.970443 11 6 0 0.300723 1.846249 -1.191588 12 1 0 -2.358230 2.325869 -0.821919 13 1 0 -4.168076 0.653683 -0.517342 14 1 0 0.122777 2.902255 -0.992867 15 8 0 1.954658 -0.732990 0.003474 16 16 0 1.867190 1.206297 -0.164108 17 8 0 1.325004 0.736841 1.428298 18 1 0 0.925823 -2.189469 -0.619450 19 1 0 0.567044 1.742862 -2.267919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401680 0.000000 3 C 2.414822 1.378835 0.000000 4 C 2.809751 2.447929 1.453361 0.000000 5 C 2.423619 2.807136 2.452030 1.394422 0.000000 6 C 1.390925 2.421671 2.803815 2.425264 1.401683 7 H 4.361593 3.099778 2.129781 3.002127 4.288209 8 H 1.088016 2.158582 3.395020 3.897756 3.409242 9 H 2.157132 1.089857 2.143021 3.442601 3.896899 10 C 3.700083 2.386146 1.460845 2.597091 3.831640 11 C 4.305622 3.813560 2.557330 1.496833 2.516014 12 H 3.405324 3.894367 3.444509 2.153299 1.087275 13 H 2.151376 3.407606 3.893028 3.408992 2.160183 14 H 4.946054 4.681838 3.525667 2.244254 2.779377 15 O 4.843818 3.627632 2.616092 3.310397 4.604976 16 S 5.234449 4.356623 3.044406 2.793588 4.033302 17 O 4.963100 4.204744 3.234102 3.181984 4.131876 18 H 3.939399 2.548030 2.173071 3.509303 4.606986 19 H 4.703636 4.127278 2.883752 2.095018 3.096104 6 7 8 9 10 6 C 0.000000 7 H 4.834241 0.000000 8 H 2.152589 5.212839 0.000000 9 H 3.403597 3.247807 2.476008 0.000000 10 C 4.258410 1.078042 4.544190 2.555661 0.000000 11 C 3.802610 3.152701 5.393546 4.697126 3.070165 12 H 2.159309 5.106933 4.302097 4.984084 4.737927 13 H 1.089276 5.910193 2.477410 4.299101 5.346579 14 H 4.173627 4.229609 6.018021 5.635782 4.133110 15 O 5.237220 2.061620 5.707587 3.794373 1.544389 16 S 5.102399 2.915980 6.264427 4.940226 2.710881 17 O 4.929531 3.802942 5.873892 4.717953 3.101819 18 H 4.775598 1.781787 4.586645 2.257034 1.083239 19 H 4.293239 2.907177 5.765202 4.926562 3.198836 11 12 13 14 15 11 C 0.000000 12 H 2.727035 0.000000 13 H 4.674076 2.482845 0.000000 14 H 1.089176 2.552810 4.867610 0.000000 15 O 3.288791 5.351532 6.299364 4.190882 0.000000 16 S 1.979665 4.420445 6.070799 2.570232 1.948478 17 O 3.023862 4.599424 5.828067 3.463583 2.141726 18 H 4.123726 5.586975 5.834531 5.168170 1.888880 19 H 1.113600 3.314822 5.164513 1.779698 3.635181 16 17 18 19 16 S 0.000000 17 O 1.746457 0.000000 18 H 3.553130 3.593871 0.000000 19 H 2.530673 3.904946 4.278949 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898611 0.695360 -0.327139 2 6 0 -1.733602 1.377816 0.049311 3 6 0 -0.591388 0.682489 0.385545 4 6 0 -0.600657 -0.770521 0.354988 5 6 0 -1.768777 -1.428000 -0.029236 6 6 0 -2.913927 -0.694834 -0.369552 7 1 0 0.877052 1.458757 1.718609 8 1 0 -3.790962 1.258256 -0.592915 9 1 0 -1.735884 2.467383 0.074379 10 6 0 0.559788 1.528515 0.690673 11 6 0 0.610106 -1.539867 0.782384 12 1 0 -1.793781 -2.514578 -0.059036 13 1 0 -3.822960 -1.217935 -0.663740 14 1 0 0.685169 -2.600108 0.544562 15 8 0 1.891930 1.365399 -0.073481 16 16 0 2.168851 -0.558927 0.056337 17 8 0 1.825801 -0.133050 -1.602294 18 1 0 0.499554 2.561818 0.371198 19 1 0 0.660771 -1.435299 1.889905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8744761 0.7664159 0.6376424 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4154319383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.006240 0.012784 -0.003504 Ang= 1.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998815 0.001933 -0.046932 0.012709 Ang= 5.58 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) = 0.627828202529E-01 A.U. after 20 cycles NFock= 19 Conv=0.48D-08 -V/T= 1.0019 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 -0.004762744 0.000785858 -0.000651069 2 6 -0.017377291 -0.006387312 0.001119339 3 6 -0.008227173 0.041980035 0.012285755 4 6 0.011267584 -0.016874193 0.002643310 5 6 0.005475691 0.000335043 -0.001512471 6 6 -0.002429294 -0.001810934 -0.000095014 7 1 0.002946195 -0.001939657 -0.014486010 8 1 -0.000420539 -0.000617830 0.000201925 9 1 -0.001384154 -0.001670365 0.001159708 10 6 0.077132880 0.005663248 0.033582104 11 6 0.029793622 -0.045009340 0.010699818 12 1 -0.000621885 0.000660629 0.000706907 13 1 0.000028354 0.000669270 0.000515703 14 1 -0.001408368 -0.002904929 0.006754514 15 8 -0.049546136 0.058682729 -0.084141256 16 16 -0.068585492 -0.094632492 0.134259151 17 8 0.033231114 0.078608820 -0.103627089 18 1 -0.009892469 -0.020121924 -0.003518504 19 1 0.004780106 0.004583346 0.004103178 ------------------------------------------------------------------- Cartesian Forces: Max 0.134259151 RMS 0.036633403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125933376 RMS 0.019867200 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 ITU= 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00748 0.00859 0.01316 0.01678 0.01750 Eigenvalues --- 0.02072 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.04288 0.05678 0.06113 0.07444 Eigenvalues --- 0.08237 0.09252 0.10673 0.12261 0.13335 Eigenvalues --- 0.15319 0.16000 0.16000 0.16000 0.16037 Eigenvalues --- 0.20590 0.21885 0.22000 0.22622 0.23678 Eigenvalues --- 0.24581 0.27533 0.29968 0.32477 0.32672 Eigenvalues --- 0.32928 0.33490 0.34154 0.34871 0.34899 Eigenvalues --- 0.34994 0.35004 0.39340 0.41654 0.43933 Eigenvalues --- 0.45370 0.45836 0.46185 0.55634 0.96489 Eigenvalues --- 1.84145 RFO step: Lambda=-6.34507639D-02 EMin= 7.47606856D-03 Quartic linear search produced a step of -0.01253. Iteration 1 RMS(Cart)= 0.07860097 RMS(Int)= 0.00333563 Iteration 2 RMS(Cart)= 0.00332414 RMS(Int)= 0.00106695 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00106694 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00106694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64879 0.00319 -0.00004 0.00751 0.00750 2.65629 R2 2.62847 -0.00238 0.00006 -0.00144 -0.00130 2.62717 R3 2.05605 0.00075 0.00001 0.00158 0.00159 2.05764 R4 2.60562 0.02384 0.00015 0.03992 0.04001 2.64563 R5 2.05953 0.00139 -0.00001 0.00211 0.00210 2.06163 R6 2.74645 -0.02930 -0.00017 -0.04698 -0.04706 2.69940 R7 2.76060 0.02358 0.00081 0.09693 0.09787 2.85847 R8 2.63508 -0.00072 0.00007 0.00242 0.00246 2.63754 R9 2.82860 -0.01325 0.00001 0.01335 0.01343 2.84204 R10 2.64880 0.00189 -0.00003 0.00507 0.00510 2.65389 R11 2.05465 0.00077 0.00001 0.00190 0.00192 2.05657 R12 2.05843 0.00023 -0.00001 -0.00002 -0.00003 2.05841 R13 2.03720 0.01398 0.00019 0.02854 0.02873 2.06593 R14 2.91847 -0.05543 0.00275 -0.06792 -0.06492 2.85355 R15 2.04702 0.01702 0.00013 0.03607 0.03619 2.08322 R16 2.05824 -0.00135 0.00015 0.00307 0.00321 2.06145 R17 3.74102 -0.04694 -0.00078 -0.02966 -0.03076 3.71026 R18 2.10440 -0.00325 -0.00002 -0.00217 -0.00218 2.10222 R19 3.68209 -0.04994 -0.00147 -0.11620 -0.11783 3.56426 R20 3.30032 -0.12593 -0.00175 -0.11368 -0.11543 3.18489 A1 2.09899 -0.00366 0.00001 -0.00526 -0.00522 2.09376 A2 2.08908 0.00166 0.00000 0.00223 0.00222 2.09130 A3 2.09510 0.00201 -0.00002 0.00302 0.00299 2.09809 A4 2.10422 0.00073 -0.00002 0.00149 0.00135 2.10557 A5 2.08425 -0.00223 0.00002 -0.00695 -0.00687 2.07738 A6 2.09471 0.00151 -0.00001 0.00547 0.00552 2.10023 A7 2.08720 -0.00402 -0.00002 -0.00723 -0.00726 2.07994 A8 1.99509 0.01739 0.00060 0.06869 0.06959 2.06468 A9 2.19989 -0.01315 -0.00058 -0.06078 -0.06177 2.13812 A10 2.07434 0.00600 0.00006 0.01088 0.01103 2.08537 A11 2.09751 -0.00276 0.00002 -0.01372 -0.01416 2.08335 A12 2.11057 -0.00330 -0.00007 0.00305 0.00333 2.11389 A13 2.09979 0.00330 -0.00001 0.00485 0.00479 2.10458 A14 2.09211 -0.00108 0.00001 0.00017 0.00019 2.09230 A15 2.09126 -0.00220 0.00000 -0.00497 -0.00496 2.08631 A16 2.10179 -0.00231 -0.00002 -0.00470 -0.00466 2.09713 A17 2.09140 0.00178 0.00001 0.00451 0.00449 2.09588 A18 2.08999 0.00054 0.00001 0.00021 0.00019 2.09018 A19 1.97534 0.00410 -0.00059 -0.02020 -0.02137 1.95397 A20 2.11205 -0.02354 0.00000 0.00721 0.00659 2.11864 A21 2.03422 -0.00634 -0.00028 -0.02370 -0.02446 2.00976 A22 1.78351 0.00899 0.00100 -0.01791 -0.01645 1.76706 A23 1.93832 -0.00167 -0.00025 0.00057 -0.00020 1.93812 A24 1.57358 0.02187 0.00035 0.07038 0.07055 1.64414 A25 2.08717 -0.00412 -0.00029 -0.05058 -0.04995 2.03722 A26 1.85198 0.01441 0.00060 0.08199 0.08223 1.93421 A27 1.84680 0.00041 0.00034 0.01346 0.01275 1.85955 A28 1.92623 -0.01624 -0.00021 -0.03734 -0.03658 1.88965 A29 1.88119 0.00262 0.00006 0.00456 0.00434 1.88552 A30 1.85709 0.00453 -0.00054 -0.00707 -0.00925 1.84784 A31 1.76597 0.04004 -0.00051 0.10764 0.10702 1.87299 A32 1.98438 -0.02973 0.00056 -0.09794 -0.09803 1.88635 A33 1.89070 -0.02412 -0.00235 0.05567 0.05890 1.94960 A34 1.23235 0.05744 -0.00140 0.12584 0.12914 1.36149 D1 -0.00335 0.00057 0.00001 0.00077 0.00090 -0.00244 D2 3.13778 0.00230 0.00003 -0.00069 -0.00053 3.13725 D3 -3.13799 -0.00054 -0.00002 0.00252 0.00256 -3.13542 D4 0.00314 0.00120 0.00000 0.00107 0.00113 0.00427 D5 0.00661 -0.00121 -0.00006 -0.00092 -0.00094 0.00567 D6 -3.14088 -0.00056 -0.00002 0.00378 0.00373 -3.13715 D7 3.14123 -0.00011 -0.00003 -0.00268 -0.00261 3.13862 D8 -0.00626 0.00055 0.00001 0.00202 0.00206 -0.00420 D9 -0.00551 0.00202 0.00005 0.00163 0.00146 -0.00405 D10 3.09064 0.00658 -0.00011 0.01547 0.01576 3.10640 D11 3.13655 0.00027 0.00004 0.00309 0.00291 3.13946 D12 -0.05049 0.00483 -0.00013 0.01693 0.01722 -0.03327 D13 0.01116 -0.00400 -0.00007 -0.00392 -0.00382 0.00734 D14 -3.08866 -0.00223 -0.00025 -0.00969 -0.00963 -3.09830 D15 -3.07921 -0.01003 0.00007 -0.02338 -0.02253 -3.10174 D16 0.10415 -0.00827 -0.00011 -0.02915 -0.02835 0.07580 D17 1.99773 -0.00459 -0.00087 -0.02395 -0.02423 1.97350 D18 -2.16156 -0.00808 0.00001 -0.06337 -0.06267 -2.22423 D19 -0.28184 -0.00001 0.00028 0.01943 0.01960 -0.26224 D20 -1.19273 0.00067 -0.00102 -0.00710 -0.00759 -1.20033 D21 0.93116 -0.00281 -0.00014 -0.04652 -0.04603 0.88513 D22 2.81088 0.00526 0.00013 0.03628 0.03624 2.84712 D23 -0.00801 0.00337 0.00002 0.00376 0.00379 -0.00422 D24 3.14038 0.00121 -0.00001 -0.00404 -0.00404 3.13634 D25 3.09149 0.00160 0.00020 0.00917 0.00929 3.10078 D26 -0.04330 -0.00056 0.00017 0.00137 0.00145 -0.04185 D27 -2.89579 -0.00540 0.00020 -0.00698 -0.00656 -2.90235 D28 -0.70562 -0.01789 0.00022 -0.02281 -0.02311 -0.72873 D29 1.26289 -0.00643 0.00003 0.01018 0.01068 1.27357 D30 0.28845 -0.00381 0.00001 -0.01305 -0.01265 0.27580 D31 2.47862 -0.01631 0.00004 -0.02889 -0.02920 2.44942 D32 -1.83605 -0.00485 -0.00016 0.00411 0.00459 -1.83146 D33 -0.00073 -0.00092 0.00004 -0.00156 -0.00158 -0.00231 D34 -3.13643 -0.00157 0.00001 -0.00627 -0.00625 3.14050 D35 3.13406 0.00125 0.00007 0.00626 0.00625 3.14031 D36 -0.00164 0.00059 0.00004 0.00154 0.00158 -0.00006 D37 -0.86408 0.00005 -0.00044 0.03737 0.03811 -0.82597 D38 1.34979 -0.00307 -0.00032 -0.00148 -0.00109 1.34870 D39 -2.98553 0.00111 -0.00036 0.01394 0.01352 -2.97201 D40 0.54315 0.02365 -0.00064 0.06375 0.06171 0.60486 D41 -0.78882 -0.02460 0.00186 -0.07453 -0.07162 -0.86044 D42 2.82864 0.01764 -0.00071 0.03362 0.03140 2.86004 D43 1.49668 -0.03061 0.00178 -0.10465 -0.10193 1.39475 D44 -1.41822 0.01492 -0.00103 0.01577 0.01346 -1.40476 D45 -2.75018 -0.03332 0.00147 -0.12251 -0.11988 -2.87006 D46 0.16404 -0.00528 0.00062 -0.06016 -0.05534 0.10870 D47 1.94600 -0.00303 -0.00296 0.07544 0.06805 2.01406 Item Value Threshold Converged? Maximum Force 0.125933 0.000450 NO RMS Force 0.019867 0.000300 NO Maximum Displacement 0.375054 0.001800 NO RMS Displacement 0.077955 0.001200 NO Predicted change in Energy=-3.664743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908935 -1.042805 -0.621296 2 6 0 -1.586530 -1.503413 -0.743482 3 6 0 -0.527652 -0.600342 -0.896005 4 6 0 -0.806594 0.800171 -0.931362 5 6 0 -2.124643 1.241479 -0.804698 6 6 0 -3.174274 0.321607 -0.648509 7 1 0 1.322981 -0.996011 -1.962946 8 1 0 -3.721738 -1.756683 -0.497463 9 1 0 -1.395332 -2.577145 -0.716025 10 6 0 0.878783 -1.151324 -0.976157 11 6 0 0.320473 1.771358 -1.151263 12 1 0 -2.343959 2.307231 -0.825823 13 1 0 -4.197831 0.680891 -0.549829 14 1 0 0.110559 2.821573 -0.943918 15 8 0 1.976770 -0.638886 -0.075024 16 16 0 1.906223 1.245382 -0.119936 17 8 0 1.523474 0.918866 1.488596 18 1 0 0.990697 -2.199044 -0.652080 19 1 0 0.610526 1.682952 -2.221584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405648 0.000000 3 C 2.437570 1.400008 0.000000 4 C 2.812924 2.439282 1.428459 0.000000 5 C 2.422128 2.797811 2.439472 1.395725 0.000000 6 C 1.390240 2.420878 2.813513 2.432064 1.404381 7 H 4.439744 3.195278 2.172500 2.970779 4.270130 8 H 1.088855 2.164205 3.420255 3.901773 3.410877 9 H 2.157351 1.090967 2.166336 3.435003 3.888656 10 C 3.805852 2.501174 1.512635 2.578921 3.843887 11 C 4.316186 3.811440 2.531686 1.503942 2.525762 12 H 3.403493 3.886063 3.428976 2.155425 1.088288 13 H 2.153483 3.409924 3.902769 3.414715 2.162712 14 H 4.914758 4.650353 3.481251 2.219773 2.740840 15 O 4.932715 3.727110 2.635834 3.248278 4.570534 16 S 5.354709 4.488207 3.151623 2.866357 4.088618 17 O 5.286402 4.530092 3.493055 3.361473 4.321115 18 H 4.067550 2.671021 2.218272 3.507640 4.643902 19 H 4.730463 4.143038 2.875072 2.110025 3.111850 6 7 8 9 10 6 C 0.000000 7 H 4.867151 0.000000 8 H 2.154489 5.308055 0.000000 9 H 3.401757 3.382901 2.476507 0.000000 10 C 4.324829 1.093246 4.664804 2.696708 0.000000 11 C 3.816779 3.053225 5.404998 4.694987 2.980678 12 H 2.159528 5.064672 4.303660 4.976853 4.729721 13 H 1.089262 5.940392 2.484185 4.300746 5.413943 14 H 4.138504 4.133078 5.987173 5.609438 4.046618 15 O 5.271118 2.029588 5.822449 3.941928 1.510035 16 S 5.190780 2.959848 6.389747 5.085990 2.744621 17 O 5.195457 3.952226 6.214116 5.059829 3.282730 18 H 4.868334 1.809991 4.735676 2.416647 1.102392 19 H 4.318858 2.784121 5.794151 4.943541 3.107438 11 12 13 14 15 11 C 0.000000 12 H 2.737201 0.000000 13 H 4.686781 2.481530 0.000000 14 H 1.090874 2.510608 4.827012 0.000000 15 O 3.116229 5.283180 6.331899 4.026474 0.000000 16 S 1.963387 4.437324 6.145155 2.527397 1.886123 17 O 3.023708 4.716050 6.078251 3.396137 2.253214 18 H 4.057398 5.608620 5.935090 5.105527 1.933760 19 H 1.112445 3.326688 5.188370 1.782935 3.444600 16 17 18 19 16 S 0.000000 17 O 1.685374 0.000000 18 H 3.603531 3.819385 0.000000 19 H 2.507434 3.896503 4.204493 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998899 0.604925 -0.386334 2 6 0 -1.859893 1.358027 -0.052647 3 6 0 -0.670777 0.723524 0.326078 4 6 0 -0.628021 -0.703457 0.374990 5 6 0 -1.766396 -1.436790 0.036797 6 6 0 -2.949786 -0.783821 -0.344656 7 1 0 0.815419 1.538290 1.685172 8 1 0 -3.915104 1.112071 -0.684625 9 1 0 -1.914290 2.446833 -0.094508 10 6 0 0.535926 1.583772 0.629236 11 6 0 0.629386 -1.388316 0.835139 12 1 0 -1.739547 -2.524326 0.067084 13 1 0 -3.830013 -1.369438 -0.606844 14 1 0 0.703536 -2.459353 0.641778 15 8 0 1.867118 1.334789 -0.038702 16 16 0 2.216723 -0.514938 0.078529 17 8 0 2.071168 -0.290841 -1.585526 18 1 0 0.465823 2.627993 0.282889 19 1 0 0.691084 -1.231829 1.934793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9245459 0.7248609 0.6128492 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 338.5051465799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999499 0.029189 0.008198 -0.009048 Ang= 3.63 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) = 0.102191590435E-01 A.U. after 18 cycles NFock= 17 Conv=0.97D-08 -V/T= 1.0003 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 0.004477173 -0.003211366 -0.001144497 2 6 -0.000671770 0.002990204 -0.000427733 3 6 0.009579995 0.007896327 0.011621737 4 6 0.016558898 -0.005384820 0.002497691 5 6 -0.000910748 0.000114478 -0.000062662 6 6 0.001816036 0.004257839 -0.000715774 7 1 -0.003677417 -0.003486786 -0.008982894 8 1 0.000397884 -0.000320228 -0.000049722 9 1 0.000489321 0.000837958 0.000615650 10 6 0.037337746 0.010056734 0.021840801 11 6 0.024150118 -0.034030256 0.013542235 12 1 -0.000379061 0.000181678 0.000398660 13 1 0.000228225 0.000540888 0.000249299 14 1 -0.001305474 -0.001151620 0.004377084 15 8 -0.048378553 0.049580538 -0.054511618 16 16 -0.058163941 -0.080852283 0.119323517 17 8 0.023329227 0.054638485 -0.109159073 18 1 -0.008396952 -0.006201127 -0.003696730 19 1 0.003519293 0.003543358 0.004284029 ------------------------------------------------------------------- Cartesian Forces: Max 0.119323517 RMS 0.030270766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120065618 RMS 0.016683609 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.26D-02 DEPred=-3.66D-02 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 1.4270D+00 1.2456D+00 Trust test= 1.43D+00 RLast= 4.15D-01 DXMaxT set to 1.25D+00 ITU= 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00724 0.00880 0.01310 0.01648 0.01684 Eigenvalues --- 0.02072 0.02088 0.02104 0.02117 0.02119 Eigenvalues --- 0.02129 0.04183 0.05535 0.06381 0.07129 Eigenvalues --- 0.07667 0.09796 0.11294 0.11956 0.12550 Eigenvalues --- 0.15479 0.15929 0.16000 0.16001 0.16066 Eigenvalues --- 0.16188 0.20599 0.22000 0.22658 0.23386 Eigenvalues --- 0.24593 0.25889 0.29391 0.32216 0.32575 Eigenvalues --- 0.32795 0.32952 0.34424 0.34872 0.34904 Eigenvalues --- 0.34994 0.35057 0.39516 0.42350 0.44532 Eigenvalues --- 0.45310 0.45976 0.47116 0.54256 0.72595 Eigenvalues --- 1.74330 RFO step: Lambda=-6.35708038D-02 EMin= 7.24012124D-03 Quartic linear search produced a step of 1.88162. Iteration 1 RMS(Cart)= 0.13307243 RMS(Int)= 0.04209588 Iteration 2 RMS(Cart)= 0.02826958 RMS(Int)= 0.01364979 Iteration 3 RMS(Cart)= 0.01183827 RMS(Int)= 0.00606331 Iteration 4 RMS(Cart)= 0.00005208 RMS(Int)= 0.00606312 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00606312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65629 -0.00421 0.01411 -0.02820 -0.01376 2.64252 R2 2.62717 0.00240 -0.00244 0.02281 0.02084 2.64802 R3 2.05764 -0.00009 0.00298 -0.00251 0.00047 2.05811 R4 2.64563 -0.00460 0.07529 -0.07609 -0.00095 2.64468 R5 2.06163 -0.00072 0.00395 -0.00993 -0.00598 2.05565 R6 2.69940 -0.01665 -0.08854 -0.01077 -0.09851 2.60088 R7 2.85847 -0.01817 0.18415 -0.16280 0.02410 2.88257 R8 2.63754 -0.00072 0.00464 0.00830 0.01260 2.65014 R9 2.84204 -0.01906 0.02528 -0.02026 0.00335 2.84539 R10 2.65389 -0.00394 0.00959 -0.01939 -0.00966 2.64424 R11 2.05657 0.00025 0.00360 0.00021 0.00381 2.06038 R12 2.05841 -0.00001 -0.00005 -0.00162 -0.00167 2.05674 R13 2.06593 0.00612 0.05406 -0.00061 0.05344 2.11938 R14 2.85355 -0.04627 -0.12215 -0.01993 -0.13709 2.71646 R15 2.08322 0.00395 0.06810 -0.02262 0.04549 2.12871 R16 2.06145 -0.00003 0.00604 0.01588 0.02192 2.08338 R17 3.71026 -0.04590 -0.05788 -0.08984 -0.15349 3.55677 R18 2.10222 -0.00349 -0.00411 -0.00692 -0.01102 2.09119 R19 3.56426 -0.04543 -0.22172 -0.19030 -0.41187 3.15239 R20 3.18489 -0.12007 -0.21720 -0.22368 -0.44088 2.74401 A1 2.09376 -0.00093 -0.00983 0.01089 0.00137 2.09513 A2 2.09130 -0.00005 0.00418 -0.01014 -0.00613 2.08517 A3 2.09809 0.00099 0.00563 -0.00072 0.00476 2.10285 A4 2.10557 -0.00050 0.00254 -0.01742 -0.01518 2.09039 A5 2.07738 0.00082 -0.01293 0.02785 0.01507 2.09245 A6 2.10023 -0.00032 0.01038 -0.01042 0.00011 2.10034 A7 2.07994 0.00217 -0.01365 0.03252 0.01803 2.09797 A8 2.06468 0.00160 0.13095 -0.01364 0.11830 2.18298 A9 2.13812 -0.00366 -0.11622 -0.01859 -0.13592 2.00221 A10 2.08537 0.00279 0.02076 -0.00129 0.02081 2.10617 A11 2.08335 -0.00107 -0.02664 -0.00678 -0.03860 2.04475 A12 2.11389 -0.00174 0.00626 0.00885 0.01837 2.13226 A13 2.10458 -0.00175 0.00901 -0.02635 -0.01809 2.08648 A14 2.09230 0.00127 0.00035 0.01550 0.01609 2.10839 A15 2.08631 0.00049 -0.00933 0.01085 0.00181 2.08811 A16 2.09713 -0.00176 -0.00877 0.00174 -0.00693 2.09019 A17 2.09588 0.00146 0.00844 0.00229 0.01063 2.10651 A18 2.09018 0.00030 0.00036 -0.00402 -0.00376 2.08641 A19 1.95397 0.00185 -0.04021 -0.04609 -0.09106 1.86291 A20 2.11864 -0.02307 0.01240 -0.01097 -0.00173 2.11691 A21 2.00976 -0.00478 -0.04603 -0.04086 -0.09091 1.91885 A22 1.76706 0.01293 -0.03096 0.07351 0.04593 1.81298 A23 1.93812 -0.00081 -0.00038 0.01398 0.00095 1.93908 A24 1.64414 0.01704 0.13275 0.03478 0.16538 1.80952 A25 2.03722 -0.00006 -0.09399 -0.02253 -0.10943 1.92779 A26 1.93421 0.00118 0.15473 0.00531 0.15436 2.08857 A27 1.85955 0.00245 0.02399 0.02241 0.04146 1.90101 A28 1.88965 -0.00790 -0.06883 0.00722 -0.05253 1.83712 A29 1.88552 0.00071 0.00816 0.00323 0.00974 1.89527 A30 1.84784 0.00442 -0.01740 -0.01543 -0.04411 1.80373 A31 1.87299 0.03058 0.20138 0.05246 0.25567 2.12866 A32 1.88635 -0.01829 -0.18446 -0.02475 -0.21302 1.67333 A33 1.94960 -0.01504 0.11082 -0.01252 0.12619 2.07579 A34 1.36149 0.03744 0.24300 0.05440 0.31792 1.67941 D1 -0.00244 0.00036 0.00170 -0.00137 0.00120 -0.00124 D2 3.13725 0.00197 -0.00100 0.00514 0.00424 3.14149 D3 -3.13542 -0.00061 0.00482 -0.00477 0.00089 -3.13453 D4 0.00427 0.00100 0.00212 0.00173 0.00393 0.00821 D5 0.00567 -0.00107 -0.00177 -0.00619 -0.00716 -0.00149 D6 -3.13715 -0.00046 0.00702 -0.00041 0.00666 -3.13048 D7 3.13862 -0.00010 -0.00491 -0.00282 -0.00690 3.13172 D8 -0.00420 0.00051 0.00388 0.00296 0.00692 0.00272 D9 -0.00405 0.00183 0.00274 0.01013 0.01046 0.00640 D10 3.10640 0.00562 0.02966 0.01977 0.05038 -3.12641 D11 3.13946 0.00019 0.00548 0.00350 0.00739 -3.13634 D12 -0.03327 0.00398 0.03240 0.01314 0.04730 0.01404 D13 0.00734 -0.00332 -0.00718 -0.01142 -0.01616 -0.00882 D14 -3.09830 -0.00257 -0.01813 -0.03601 -0.04990 3.13498 D15 -3.10174 -0.00739 -0.04239 -0.02163 -0.05658 3.12486 D16 0.07580 -0.00663 -0.05334 -0.04622 -0.09032 -0.01452 D17 1.97350 -0.00511 -0.04559 -0.05628 -0.09431 1.87920 D18 -2.22423 -0.00364 -0.11792 -0.00334 -0.11307 -2.33730 D19 -0.26224 -0.00145 0.03688 0.00200 0.03659 -0.22565 D20 -1.20033 -0.00108 -0.01429 -0.04533 -0.05372 -1.25404 D21 0.88513 0.00040 -0.08662 0.00760 -0.07248 0.81265 D22 2.84712 0.00259 0.06819 0.01295 0.07718 2.92430 D23 -0.00422 0.00269 0.00714 0.00424 0.01024 0.00603 D24 3.13634 0.00097 -0.00760 -0.00205 -0.01009 3.12625 D25 3.10078 0.00193 0.01748 0.02894 0.04452 -3.13789 D26 -0.04185 0.00021 0.00274 0.02265 0.02418 -0.01767 D27 -2.90235 -0.00298 -0.01234 0.01151 0.00130 -2.90104 D28 -0.72873 -0.01291 -0.04348 0.00791 -0.03616 -0.76489 D29 1.27357 -0.00573 0.02010 0.00479 0.02851 1.30209 D30 0.27580 -0.00231 -0.02380 -0.01327 -0.03300 0.24280 D31 2.44942 -0.01223 -0.05494 -0.01687 -0.07047 2.37896 D32 -1.83146 -0.00506 0.00864 -0.01999 -0.00580 -1.83726 D33 -0.00231 -0.00049 -0.00297 0.00481 0.00147 -0.00084 D34 3.14050 -0.00110 -0.01176 -0.00095 -0.01220 3.12830 D35 3.14031 0.00122 0.01176 0.01107 0.02156 -3.12131 D36 -0.00006 0.00062 0.00297 0.00531 0.00789 0.00783 D37 -0.82597 -0.00213 0.07170 0.00278 0.08018 -0.74579 D38 1.34870 -0.00357 -0.00205 -0.00195 -0.00326 1.34544 D39 -2.97201 0.00187 0.02545 0.03290 0.06263 -2.90938 D40 0.60486 0.01492 0.11612 0.02057 0.12818 0.73304 D41 -0.86044 -0.01578 -0.13477 -0.02737 -0.15973 -1.02017 D42 2.86004 0.00971 0.05908 0.00071 0.05306 2.91310 D43 1.39475 -0.02099 -0.19180 -0.04724 -0.23485 1.15989 D44 -1.40476 0.00900 0.02532 0.00010 0.02174 -1.38302 D45 -2.87006 -0.02170 -0.22556 -0.04784 -0.26617 -3.13623 D46 0.10870 -0.00164 -0.10413 -0.03475 -0.11647 -0.00777 D47 2.01406 -0.00534 0.12805 -0.03046 0.07311 2.08716 Item Value Threshold Converged? Maximum Force 0.120066 0.000450 NO RMS Force 0.016684 0.000300 NO Maximum Displacement 0.598281 0.001800 NO RMS Displacement 0.140096 0.001200 NO Predicted change in Energy=-7.759435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962295 -1.060680 -0.649841 2 6 0 -1.655572 -1.551792 -0.731726 3 6 0 -0.585085 -0.660052 -0.863926 4 6 0 -0.814893 0.696309 -0.905780 5 6 0 -2.119990 1.203583 -0.827649 6 6 0 -3.197214 0.319896 -0.698633 7 1 0 1.183600 -0.872762 -2.045642 8 1 0 -3.791161 -1.758637 -0.540379 9 1 0 -1.476061 -2.623998 -0.693501 10 6 0 0.881494 -1.062460 -0.982359 11 6 0 0.387067 1.593133 -1.040584 12 1 0 -2.303357 2.278199 -0.846285 13 1 0 -4.209011 0.714211 -0.625475 14 1 0 0.114954 2.638099 -0.818207 15 8 0 1.900867 -0.404215 -0.211664 16 16 0 1.924515 1.251552 -0.009995 17 8 0 1.810672 1.235462 1.437515 18 1 0 1.004557 -2.149439 -0.713565 19 1 0 0.759914 1.539445 -2.081108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398364 0.000000 3 C 2.420219 1.399506 0.000000 4 C 2.786369 2.406448 1.376328 0.000000 5 C 2.422391 2.795886 2.414619 1.402395 0.000000 6 C 1.401270 2.425071 2.794787 2.420754 1.399271 7 H 4.378586 3.201305 2.137743 2.784823 4.087594 8 H 1.089103 2.154099 3.404482 3.875365 3.413222 9 H 2.157489 1.087801 2.163323 3.392145 3.883686 10 C 3.858145 2.595952 1.525390 2.444762 3.764013 11 C 4.291110 3.762754 2.460311 1.505713 2.546061 12 H 3.408944 3.886075 3.403834 2.172888 1.090307 13 H 2.169131 3.415568 3.883078 3.405720 2.155079 14 H 4.814434 4.549442 3.371935 2.154723 2.655730 15 O 4.926793 3.773016 2.582800 3.011362 4.373985 16 S 5.443963 4.603982 3.268260 2.935146 4.126607 17 O 5.693025 4.948660 3.824821 3.560240 4.536749 18 H 4.114045 2.726499 2.183539 3.383139 4.584601 19 H 4.760673 4.148631 2.851024 2.138291 3.158767 6 7 8 9 10 6 C 0.000000 7 H 4.735863 0.000000 8 H 2.167514 5.272460 0.000000 9 H 3.410118 3.459611 2.476284 0.000000 10 C 4.315932 1.121527 4.744862 2.842518 0.000000 11 C 3.819049 2.779432 5.379792 4.623409 2.701855 12 H 2.157715 4.850348 4.313141 4.973861 4.617553 13 H 1.088379 5.797897 2.509346 4.314774 5.403440 14 H 4.044604 3.869722 5.887802 5.498777 3.782679 15 O 5.172224 2.024224 5.860179 4.069797 1.437490 16 S 5.251125 3.034061 6.481628 5.201057 2.718094 17 O 5.520898 4.119492 6.652611 5.499025 3.464045 18 H 4.873676 1.853750 4.814731 2.525683 1.126463 19 H 4.365478 2.449390 5.827819 4.925372 2.827001 11 12 13 14 15 11 C 0.000000 12 H 2.783065 0.000000 13 H 4.697740 2.475143 0.000000 14 H 1.102475 2.445107 4.736578 0.000000 15 O 2.639715 5.027284 6.225168 3.579532 0.000000 16 S 1.882163 4.430383 6.187705 2.418725 1.668170 17 O 2.880200 4.819573 6.384686 3.151370 2.327331 18 H 3.807240 5.528462 5.948911 4.870612 2.025113 19 H 1.106611 3.384401 5.243099 1.793860 2.928209 16 17 18 19 16 S 0.000000 17 O 1.452069 0.000000 18 H 3.592781 4.090786 0.000000 19 H 2.393468 3.684726 3.941813 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.098363 0.443357 -0.455469 2 6 0 -2.017772 1.299651 -0.222003 3 6 0 -0.793824 0.773142 0.206199 4 6 0 -0.649928 -0.583219 0.390202 5 6 0 -1.725343 -1.454138 0.162840 6 6 0 -2.954079 -0.937015 -0.262305 7 1 0 0.578472 1.587611 1.628658 8 1 0 -4.046676 0.857596 -0.794961 9 1 0 -2.132527 2.370815 -0.372838 10 6 0 0.454111 1.594536 0.514068 11 6 0 0.698673 -1.075962 0.843690 12 1 0 -1.609665 -2.530302 0.294218 13 1 0 -3.785023 -1.614216 -0.450724 14 1 0 0.770706 -2.169197 0.720813 15 8 0 1.746195 1.202915 0.020579 16 16 0 2.258572 -0.384357 0.049376 17 8 0 2.435129 -0.518830 -1.385633 18 1 0 0.328087 2.644725 0.126591 19 1 0 0.828028 -0.832111 1.915320 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1618927 0.6936862 0.5955525 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1472154655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998586 0.048617 0.010536 -0.018727 Ang= 6.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560268919891E-01 A.U. after 18 cycles NFock= 17 Conv=0.94D-08 -V/T= 0.9984 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 0.001967930 -0.001548057 -0.000574051 2 6 0.000657086 -0.003050384 -0.000151744 3 6 0.024757722 -0.017450020 0.008982980 4 6 0.012670630 0.034468803 0.004006419 5 6 -0.005505976 0.001728185 0.001935095 6 6 0.004324332 0.002388932 -0.000181010 7 1 -0.000720066 -0.006681040 0.002237770 8 1 -0.000178841 0.000975940 -0.000189995 9 1 0.000492715 -0.000481562 0.000480856 10 6 -0.003845767 -0.015935869 -0.011027760 11 6 -0.000842338 0.007783559 0.009442229 12 1 0.000985531 -0.001395492 -0.000496806 13 1 -0.000294714 -0.001033950 -0.000246099 14 1 -0.000610457 0.001007574 -0.002434414 15 8 -0.010836620 -0.026434638 -0.013879448 16 16 -0.018733331 -0.004696071 -0.004790025 17 8 -0.006533810 0.018045516 0.007163419 18 1 0.003220984 0.009970878 -0.000397183 19 1 -0.000975011 0.002337695 0.000119766 ------------------------------------------------------------------- Cartesian Forces: Max 0.034468803 RMS 0.009352636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034329749 RMS 0.007962937 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.62D-02 DEPred=-7.76D-02 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 2.0948D+00 3.0654D+00 Trust test= 8.54D-01 RLast= 1.02D+00 DXMaxT set to 2.09D+00 ITU= 1 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00682 0.00930 0.01325 0.01476 0.01693 Eigenvalues --- 0.02072 0.02088 0.02105 0.02117 0.02118 Eigenvalues --- 0.02129 0.03914 0.05370 0.06632 0.07256 Eigenvalues --- 0.08213 0.11018 0.12049 0.12831 0.12903 Eigenvalues --- 0.15265 0.15993 0.15998 0.16000 0.16024 Eigenvalues --- 0.17777 0.21401 0.22001 0.22525 0.23329 Eigenvalues --- 0.24605 0.25490 0.29474 0.32024 0.32565 Eigenvalues --- 0.32797 0.32943 0.34298 0.34874 0.34903 Eigenvalues --- 0.34995 0.35046 0.40273 0.42239 0.44348 Eigenvalues --- 0.45453 0.45970 0.47212 0.53831 0.70004 Eigenvalues --- 1.65184 RFO step: Lambda=-1.24904803D-02 EMin= 6.82250856D-03 Quartic linear search produced a step of -0.08496. Iteration 1 RMS(Cart)= 0.04613518 RMS(Int)= 0.00130879 Iteration 2 RMS(Cart)= 0.00146038 RMS(Int)= 0.00048321 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00048320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64252 -0.00135 0.00117 -0.00186 -0.00072 2.64180 R2 2.64802 0.00211 -0.00177 0.00161 -0.00024 2.64778 R3 2.05811 -0.00051 -0.00004 -0.00096 -0.00100 2.05710 R4 2.64468 -0.00123 0.00008 0.00551 0.00563 2.65031 R5 2.05565 0.00057 0.00051 0.00163 0.00214 2.05779 R6 2.60088 0.03433 0.00837 0.06289 0.07122 2.67211 R7 2.88257 -0.01342 -0.00205 -0.01669 -0.01871 2.86386 R8 2.65014 0.00053 -0.00107 0.00364 0.00260 2.65274 R9 2.84539 -0.01705 -0.00028 -0.02502 -0.02543 2.81996 R10 2.64424 -0.00246 0.00082 -0.00399 -0.00321 2.64103 R11 2.06038 -0.00153 -0.00032 -0.00325 -0.00358 2.05680 R12 2.05674 -0.00012 0.00014 -0.00034 -0.00020 2.05654 R13 2.11938 -0.00345 -0.00454 -0.00098 -0.00552 2.11386 R14 2.71646 -0.01457 0.01165 -0.05149 -0.03999 2.67647 R15 2.12871 -0.00936 -0.00386 -0.01390 -0.01776 2.11094 R16 2.08338 0.00061 -0.00186 0.00298 0.00111 2.08449 R17 3.55677 -0.01781 0.01304 -0.03596 -0.02270 3.53407 R18 2.09119 -0.00055 0.00094 -0.00117 -0.00023 2.09096 R19 3.15239 0.02610 0.03499 0.02341 0.05846 3.21085 R20 2.74401 0.00745 0.03746 -0.00140 0.03606 2.78008 A1 2.09513 0.00368 -0.00012 0.00676 0.00660 2.10174 A2 2.08517 -0.00095 0.00052 0.00072 0.00126 2.08643 A3 2.10285 -0.00272 -0.00040 -0.00750 -0.00789 2.09496 A4 2.09039 -0.00064 0.00129 -0.00230 -0.00092 2.08946 A5 2.09245 0.00069 -0.00128 0.00152 0.00019 2.09265 A6 2.10034 -0.00005 -0.00001 0.00078 0.00073 2.10107 A7 2.09797 -0.00299 -0.00153 -0.00556 -0.00719 2.09078 A8 2.18298 -0.01173 -0.01005 -0.02625 -0.03669 2.14628 A9 2.00221 0.01471 0.01155 0.03183 0.04391 2.04611 A10 2.10617 -0.00356 -0.00177 -0.00734 -0.00914 2.09703 A11 2.04475 0.00430 0.00328 0.01451 0.01816 2.06291 A12 2.13226 -0.00073 -0.00156 -0.00715 -0.00903 2.12323 A13 2.08648 -0.00104 0.00154 -0.00199 -0.00039 2.08609 A14 2.10839 -0.00028 -0.00137 -0.00201 -0.00342 2.10497 A15 2.08811 0.00132 -0.00015 0.00416 0.00396 2.09207 A16 2.09019 0.00454 0.00059 0.01043 0.01098 2.10117 A17 2.10651 -0.00335 -0.00090 -0.00983 -0.01071 2.09580 A18 2.08641 -0.00119 0.00032 -0.00060 -0.00026 2.08615 A19 1.86291 0.00738 0.00774 0.03184 0.04083 1.90374 A20 2.11691 -0.02687 0.00015 -0.07780 -0.07722 2.03969 A21 1.91885 0.01014 0.00772 0.01414 0.02041 1.93926 A22 1.81298 0.01079 -0.00390 0.05192 0.04902 1.86200 A23 1.93908 -0.00428 -0.00008 -0.02148 -0.02099 1.91809 A24 1.80952 0.00280 -0.01405 0.00141 -0.01336 1.79615 A25 1.92779 0.00827 0.00930 0.00094 0.00995 1.93774 A26 2.08857 -0.02224 -0.01312 -0.03906 -0.05130 2.03727 A27 1.90101 0.00297 -0.00352 0.01664 0.01341 1.91442 A28 1.83712 0.00599 0.00446 0.02054 0.02437 1.86149 A29 1.89527 -0.00363 -0.00083 -0.01564 -0.01662 1.87864 A30 1.80373 0.00937 0.00375 0.01737 0.02165 1.82538 A31 2.12866 0.00383 -0.02172 0.06467 0.04351 2.17218 A32 1.67333 0.01360 0.01810 0.00083 0.01909 1.69242 A33 2.07579 -0.01447 -0.01072 0.05383 0.04194 2.11774 A34 1.67941 0.00940 -0.02701 0.03861 0.00972 1.68913 D1 -0.00124 -0.00007 -0.00010 -0.00821 -0.00838 -0.00962 D2 3.14149 0.00055 -0.00036 -0.01008 -0.01048 3.13101 D3 -3.13453 -0.00045 -0.00008 -0.00481 -0.00492 -3.13945 D4 0.00821 0.00017 -0.00033 -0.00667 -0.00702 0.00118 D5 -0.00149 -0.00036 0.00061 -0.00004 0.00054 -0.00095 D6 -3.13048 -0.00044 -0.00057 0.00008 -0.00048 -3.13096 D7 3.13172 0.00004 0.00059 -0.00344 -0.00290 3.12882 D8 0.00272 -0.00004 -0.00059 -0.00332 -0.00391 -0.00119 D9 0.00640 0.00082 -0.00089 0.00900 0.00818 0.01458 D10 -3.12641 0.00202 -0.00428 0.00698 0.00261 -3.12379 D11 -3.13634 0.00019 -0.00063 0.01087 0.01029 -3.12605 D12 0.01404 0.00140 -0.00402 0.00886 0.00473 0.01876 D13 -0.00882 -0.00119 0.00137 -0.00157 -0.00031 -0.00914 D14 3.13498 -0.00060 0.00424 -0.01163 -0.00759 3.12740 D15 3.12486 -0.00240 0.00481 -0.00002 0.00456 3.12942 D16 -0.01452 -0.00181 0.00767 -0.01007 -0.00271 -0.01723 D17 1.87920 -0.00020 0.00801 -0.06813 -0.06009 1.81910 D18 -2.33730 0.00264 0.00961 -0.02310 -0.01414 -2.35144 D19 -0.22565 -0.00519 -0.00311 -0.06933 -0.07238 -0.29803 D20 -1.25404 0.00102 0.00456 -0.06990 -0.06530 -1.31934 D21 0.81265 0.00386 0.00616 -0.02487 -0.01935 0.79330 D22 2.92430 -0.00397 -0.00656 -0.07110 -0.07759 2.84671 D23 0.00603 0.00078 -0.00087 -0.00665 -0.00741 -0.00138 D24 3.12625 0.00075 0.00086 0.00201 0.00294 3.12919 D25 -3.13789 0.00017 -0.00378 0.00394 0.00016 -3.13774 D26 -0.01767 0.00014 -0.00205 0.01260 0.01051 -0.00716 D27 -2.90104 -0.00161 -0.00011 0.00259 0.00229 -2.89875 D28 -0.76489 -0.00353 0.00307 0.00091 0.00419 -0.76069 D29 1.30209 -0.00397 -0.00242 0.01089 0.00827 1.31036 D30 0.24280 -0.00101 0.00280 -0.00762 -0.00510 0.23770 D31 2.37896 -0.00293 0.00599 -0.00930 -0.00320 2.37576 D32 -1.83726 -0.00337 0.00049 0.00068 0.00088 -1.83638 D33 -0.00084 -0.00003 -0.00013 0.00736 0.00727 0.00643 D34 3.12830 0.00003 0.00104 0.00717 0.00820 3.13651 D35 -3.12131 0.00002 -0.00183 -0.00112 -0.00291 -3.12422 D36 0.00783 0.00008 -0.00067 -0.00131 -0.00198 0.00585 D37 -0.74579 -0.00002 -0.00681 0.02648 0.01993 -0.72586 D38 1.34544 0.00188 0.00028 0.06331 0.06318 1.40861 D39 -2.90938 0.00252 -0.00532 0.06059 0.05369 -2.85569 D40 0.73304 0.00384 -0.01089 0.00190 -0.00843 0.72461 D41 -1.02017 -0.01198 0.01357 -0.05453 -0.04136 -1.06152 D42 2.91310 0.00417 -0.00451 -0.00715 -0.01129 2.90181 D43 1.15989 -0.01165 0.01995 -0.06359 -0.04422 1.11568 D44 -1.38302 0.00622 -0.00185 -0.00961 -0.01095 -1.39397 D45 -3.13623 -0.00960 0.02261 -0.06605 -0.04387 3.10308 D46 -0.00777 0.00060 0.00990 -0.00334 0.00455 -0.00322 D47 2.08716 -0.00996 -0.00621 0.05886 0.05343 2.14059 Item Value Threshold Converged? Maximum Force 0.034330 0.000450 NO RMS Force 0.007963 0.000300 NO Maximum Displacement 0.281932 0.001800 NO RMS Displacement 0.045852 0.001200 NO Predicted change in Energy=-7.335149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.936726 -1.056147 -0.650056 2 6 0 -1.632714 -1.552090 -0.739190 3 6 0 -0.558466 -0.661732 -0.881383 4 6 0 -0.800132 0.731058 -0.915748 5 6 0 -2.111808 1.221687 -0.818995 6 6 0 -3.175178 0.323969 -0.690331 7 1 0 1.203378 -1.021954 -2.073946 8 1 0 -3.768244 -1.749652 -0.537724 9 1 0 -1.456254 -2.625805 -0.697053 10 6 0 0.880833 -1.119193 -1.007276 11 6 0 0.370545 1.646709 -1.049656 12 1 0 -2.305297 2.292672 -0.833070 13 1 0 -4.191647 0.704449 -0.610525 14 1 0 0.087501 2.687394 -0.818114 15 8 0 1.841852 -0.430483 -0.227464 16 16 0 1.869876 1.253537 -0.003290 17 8 0 1.793972 1.234482 1.465779 18 1 0 0.997595 -2.177623 -0.669750 19 1 0 0.743914 1.624578 -2.091012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397981 0.000000 3 C 2.421816 1.402485 0.000000 4 C 2.798165 2.436623 1.414019 0.000000 5 C 2.428488 2.815979 2.442137 1.403771 0.000000 6 C 1.401143 2.429235 2.802728 2.420202 1.397572 7 H 4.378252 3.178999 2.157791 2.903193 4.195151 8 H 1.088573 2.154092 3.406515 3.886710 3.413466 9 H 2.158201 1.088934 2.167390 3.427368 3.904845 10 C 3.834754 2.564603 1.515488 2.501490 3.804087 11 C 4.289889 3.787050 2.494049 1.492257 2.529017 12 H 3.412738 3.904277 3.432529 2.170482 1.088414 13 H 2.162427 3.414186 3.890992 3.405326 2.153305 14 H 4.815421 4.575870 3.411440 2.150505 2.642964 15 O 4.837855 3.686797 2.498523 2.966984 4.325622 16 S 5.371812 4.547662 3.214989 2.869583 4.064505 17 O 5.665972 4.936501 3.826064 3.557313 4.524983 18 H 4.091085 2.704559 2.182668 3.428231 4.609336 19 H 4.775955 4.191300 2.895964 2.136282 3.152062 6 7 8 9 10 6 C 0.000000 7 H 4.785149 0.000000 8 H 2.162156 5.254194 0.000000 9 H 3.414075 3.397325 2.477565 0.000000 10 C 4.316758 1.118604 4.715069 2.797873 0.000000 11 C 3.801435 2.977338 5.378375 4.660032 2.812900 12 H 2.157049 4.983705 4.309040 4.993074 4.671466 13 H 1.088276 5.850501 2.491421 4.310505 5.404918 14 H 4.030778 4.072046 5.884960 5.534249 3.892976 15 O 5.094510 2.041319 5.771451 3.989668 1.416329 16 S 5.175780 3.147967 6.410395 5.156912 2.759719 17 O 5.492749 4.239099 6.622486 5.490321 3.534065 18 H 4.865226 1.830215 4.786838 2.494592 1.117064 19 H 4.360363 2.686173 5.844459 4.984938 2.953220 11 12 13 14 15 11 C 0.000000 12 H 2.761214 0.000000 13 H 4.679133 2.475943 0.000000 14 H 1.103064 2.425182 4.720833 0.000000 15 O 2.674972 4.998117 6.151254 3.625986 0.000000 16 S 1.870150 4.381827 6.116560 2.428322 1.699107 17 O 2.919502 4.817518 6.357642 3.199870 2.375179 18 H 3.893975 5.560513 5.936167 4.951633 1.990197 19 H 1.106488 3.365479 5.234333 1.783458 2.983548 16 17 18 19 16 S 0.000000 17 O 1.471153 0.000000 18 H 3.602486 4.103311 0.000000 19 H 2.400843 3.729016 4.067072 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.064692 0.432272 -0.465212 2 6 0 -1.994999 1.299729 -0.225154 3 6 0 -0.769076 0.784964 0.221045 4 6 0 -0.618424 -0.608544 0.407828 5 6 0 -1.695231 -1.473870 0.158291 6 6 0 -2.915726 -0.947729 -0.273885 7 1 0 0.543317 1.752464 1.634420 8 1 0 -4.014348 0.834647 -0.813407 9 1 0 -2.117196 2.369750 -0.386086 10 6 0 0.430826 1.659209 0.525400 11 6 0 0.706745 -1.119337 0.865922 12 1 0 -1.584066 -2.548725 0.288566 13 1 0 -3.749127 -1.618969 -0.471933 14 1 0 0.775467 -2.212698 0.737117 15 8 0 1.682555 1.224972 0.024802 16 16 0 2.219620 -0.386882 0.046056 17 8 0 2.442366 -0.514852 -1.402494 18 1 0 0.316960 2.672087 0.068297 19 1 0 0.839164 -0.899562 1.942249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0820993 0.7090786 0.6032058 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8370199388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000330 0.000720 -0.002340 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) = -0.641505762237E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9981 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 -0.000087035 0.001419478 0.000072701 2 6 0.005094185 0.003498828 -0.001078812 3 6 0.006336060 0.007219918 0.003397136 4 6 0.008348130 -0.002154453 0.004238295 5 6 0.002155612 -0.002273248 0.000638403 6 6 0.001315847 -0.001662320 0.000234244 7 1 -0.001133855 -0.002465313 0.002958218 8 1 -0.000326457 0.000336729 -0.000184814 9 1 0.000435758 0.000323294 0.000111061 10 6 -0.010123435 -0.005397291 -0.008951515 11 6 0.002214907 0.002932834 0.011945651 12 1 0.000566584 -0.000543357 -0.000264534 13 1 -0.000582631 -0.000418288 -0.000169232 14 1 -0.000122560 0.001127731 -0.001566088 15 8 0.003783158 -0.006644870 -0.004047146 16 16 -0.011444325 -0.013583010 0.007617692 17 8 -0.008277278 0.013851387 -0.014880355 18 1 0.001604671 0.003374260 -0.000387483 19 1 0.000242665 0.001057691 0.000316575 ------------------------------------------------------------------- Cartesian Forces: Max 0.014880355 RMS 0.005277215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018167833 RMS 0.004672752 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.12D-03 DEPred=-7.34D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 3.5231D+00 8.1445D-01 Trust test= 1.11D+00 RLast= 2.71D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00734 0.00958 0.01327 0.01509 0.01694 Eigenvalues --- 0.02072 0.02089 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.04071 0.05716 0.06698 0.07228 Eigenvalues --- 0.08087 0.10632 0.11743 0.12210 0.12520 Eigenvalues --- 0.15245 0.15968 0.15999 0.16000 0.16044 Eigenvalues --- 0.17875 0.21511 0.22008 0.22678 0.22826 Eigenvalues --- 0.24548 0.25137 0.28831 0.31601 0.32672 Eigenvalues --- 0.32800 0.32945 0.34197 0.34857 0.34903 Eigenvalues --- 0.34996 0.35055 0.37078 0.42306 0.43482 Eigenvalues --- 0.45386 0.46029 0.49644 0.55168 0.69964 Eigenvalues --- 1.55077 RFO step: Lambda=-4.41772041D-03 EMin= 7.33971767D-03 Quartic linear search produced a step of 0.25872. Iteration 1 RMS(Cart)= 0.03338177 RMS(Int)= 0.00059995 Iteration 2 RMS(Cart)= 0.00070936 RMS(Int)= 0.00028176 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00028176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64180 -0.00094 -0.00019 -0.00031 -0.00050 2.64130 R2 2.64778 -0.00357 -0.00006 -0.00950 -0.00958 2.63819 R3 2.05710 0.00002 -0.00026 0.00029 0.00003 2.05714 R4 2.65031 -0.00592 0.00146 -0.00891 -0.00745 2.64286 R5 2.05779 -0.00024 0.00055 -0.00039 0.00017 2.05795 R6 2.67211 -0.00333 0.01843 -0.00956 0.00896 2.68106 R7 2.86386 -0.00847 -0.00484 -0.01634 -0.02105 2.84281 R8 2.65274 -0.00299 0.00067 -0.00623 -0.00555 2.64720 R9 2.81996 -0.00923 -0.00658 -0.01461 -0.02125 2.79870 R10 2.64103 -0.00089 -0.00083 0.00001 -0.00083 2.64020 R11 2.05680 -0.00063 -0.00093 -0.00221 -0.00313 2.05367 R12 2.05654 0.00039 -0.00005 0.00116 0.00111 2.05766 R13 2.11386 -0.00336 -0.00143 -0.01067 -0.01210 2.10176 R14 2.67647 -0.00145 -0.01035 0.03362 0.02349 2.69996 R15 2.11094 -0.00315 -0.00460 -0.00862 -0.01321 2.09773 R16 2.08449 0.00077 0.00029 0.00528 0.00556 2.09005 R17 3.53407 -0.01706 -0.00587 -0.04548 -0.05162 3.48245 R18 2.09096 -0.00024 -0.00006 0.00073 0.00067 2.09162 R19 3.21085 0.00576 0.01513 -0.01462 0.00049 3.21134 R20 2.78008 -0.01461 0.00933 -0.03653 -0.02720 2.75288 A1 2.10174 -0.00108 0.00171 -0.00569 -0.00398 2.09776 A2 2.08643 0.00102 0.00033 0.00722 0.00754 2.09398 A3 2.09496 0.00007 -0.00204 -0.00150 -0.00355 2.09141 A4 2.08946 0.00155 -0.00024 0.00611 0.00589 2.09536 A5 2.09265 -0.00029 0.00005 -0.00065 -0.00062 2.09203 A6 2.10107 -0.00126 0.00019 -0.00546 -0.00529 2.09578 A7 2.09078 0.00021 -0.00186 0.00117 -0.00077 2.09001 A8 2.14628 -0.00830 -0.00949 -0.01929 -0.02895 2.11733 A9 2.04611 0.00808 0.01136 0.01814 0.02971 2.07583 A10 2.09703 -0.00075 -0.00237 -0.00624 -0.00858 2.08845 A11 2.06291 0.00239 0.00470 0.01265 0.01735 2.08027 A12 2.12323 -0.00164 -0.00234 -0.00636 -0.00877 2.11446 A13 2.08609 0.00097 -0.00010 0.00735 0.00725 2.09335 A14 2.10497 -0.00098 -0.00089 -0.00736 -0.00829 2.09667 A15 2.09207 0.00002 0.00102 0.00012 0.00109 2.09316 A16 2.10117 -0.00089 0.00284 -0.00270 0.00014 2.10132 A17 2.09580 -0.00015 -0.00277 -0.00358 -0.00637 2.08943 A18 2.08615 0.00104 -0.00007 0.00636 0.00628 2.09243 A19 1.90374 0.00356 0.01056 0.02138 0.03234 1.93608 A20 2.03969 -0.01130 -0.01998 -0.03899 -0.05872 1.98097 A21 1.93926 0.00353 0.00528 0.01500 0.01886 1.95813 A22 1.86200 0.00564 0.01268 0.02349 0.03721 1.89920 A23 1.91809 -0.00176 -0.00543 -0.00671 -0.01255 1.90554 A24 1.79615 0.00036 -0.00346 -0.01532 -0.01947 1.77668 A25 1.93774 0.00496 0.00257 0.00616 0.00896 1.94670 A26 2.03727 -0.00950 -0.01327 -0.02498 -0.03812 1.99915 A27 1.91442 0.00063 0.00347 0.01051 0.01412 1.92854 A28 1.86149 0.00172 0.00631 0.01710 0.02360 1.88509 A29 1.87864 -0.00186 -0.00430 -0.01487 -0.01938 1.85927 A30 1.82538 0.00435 0.00560 0.00593 0.01147 1.83685 A31 2.17218 -0.00442 0.01126 -0.00713 0.00446 2.17664 A32 1.69242 0.00821 0.00494 0.02735 0.03184 1.72426 A33 2.11774 -0.01817 0.01085 -0.02680 -0.01596 2.10178 A34 1.68913 0.00775 0.00251 -0.00433 -0.00166 1.68748 D1 -0.00962 0.00026 -0.00217 -0.00127 -0.00342 -0.01304 D2 3.13101 0.00043 -0.00271 -0.00695 -0.00968 3.12133 D3 -3.13945 -0.00014 -0.00127 -0.00422 -0.00546 3.13827 D4 0.00118 0.00003 -0.00182 -0.00990 -0.01172 -0.01054 D5 -0.00095 -0.00014 0.00014 0.00069 0.00084 -0.00011 D6 -3.13096 -0.00046 -0.00012 -0.00735 -0.00744 -3.13840 D7 3.12882 0.00028 -0.00075 0.00371 0.00296 3.13178 D8 -0.00119 -0.00004 -0.00101 -0.00432 -0.00532 -0.00651 D9 0.01458 0.00006 0.00212 0.00004 0.00205 0.01663 D10 -3.12379 0.00104 0.00068 -0.00743 -0.00673 -3.13052 D11 -3.12605 -0.00011 0.00266 0.00574 0.00832 -3.11773 D12 0.01876 0.00087 0.00122 -0.00173 -0.00046 0.01831 D13 -0.00914 -0.00050 -0.00008 0.00189 0.00190 -0.00723 D14 3.12740 0.00090 -0.00196 0.01388 0.01210 3.13950 D15 3.12942 -0.00145 0.00118 0.00887 0.01037 3.13978 D16 -0.01723 -0.00005 -0.00070 0.02087 0.02057 0.00333 D17 1.81910 0.00025 -0.01555 -0.01913 -0.03411 1.78499 D18 -2.35144 0.00256 -0.00366 0.00148 -0.00213 -2.35357 D19 -0.29803 -0.00216 -0.01873 -0.03451 -0.05334 -0.35137 D20 -1.31934 0.00122 -0.01690 -0.02640 -0.04277 -1.36212 D21 0.79330 0.00353 -0.00501 -0.00578 -0.01079 0.78251 D22 2.84671 -0.00119 -0.02007 -0.04177 -0.06200 2.78471 D23 -0.00138 0.00062 -0.00192 -0.00246 -0.00442 -0.00580 D24 3.12919 0.00070 0.00076 0.00930 0.01001 3.13920 D25 -3.13774 -0.00084 0.00004 -0.01494 -0.01490 3.13055 D26 -0.00716 -0.00076 0.00272 -0.00318 -0.00047 -0.00764 D27 -2.89875 -0.00238 0.00059 -0.02364 -0.02301 -2.92177 D28 -0.76069 -0.00325 0.00108 -0.01455 -0.01320 -0.77389 D29 1.31036 -0.00356 0.00214 -0.01574 -0.01361 1.29674 D30 0.23770 -0.00096 -0.00132 -0.01146 -0.01266 0.22504 D31 2.37576 -0.00183 -0.00083 -0.00236 -0.00284 2.37292 D32 -1.83638 -0.00214 0.00023 -0.00356 -0.00326 -1.83963 D33 0.00643 -0.00031 0.00188 0.00119 0.00308 0.00952 D34 3.13651 0.00000 0.00212 0.00911 0.01129 -3.13539 D35 -3.12422 -0.00039 -0.00075 -0.01044 -0.01125 -3.13548 D36 0.00585 -0.00008 -0.00051 -0.00252 -0.00304 0.00281 D37 -0.72586 -0.00138 0.00516 -0.02882 -0.02263 -0.74849 D38 1.40861 0.00009 0.01634 -0.00862 0.00770 1.41631 D39 -2.85569 0.00053 0.01389 -0.01355 -0.00062 -2.85631 D40 0.72461 0.00145 -0.00218 -0.01871 -0.02090 0.70371 D41 -1.06152 -0.00849 -0.01070 -0.02436 -0.03502 -1.09654 D42 2.90181 0.00265 -0.00292 -0.01431 -0.01739 2.88442 D43 1.11568 -0.00728 -0.01144 -0.01997 -0.03151 1.08417 D44 -1.39397 0.00321 -0.00283 -0.02127 -0.02398 -1.41794 D45 3.10308 -0.00673 -0.01135 -0.02693 -0.03809 3.06499 D46 -0.00322 0.00137 0.00118 0.03849 0.03942 0.03620 D47 2.14059 -0.01384 0.01382 0.01591 0.02978 2.17037 Item Value Threshold Converged? Maximum Force 0.018168 0.000450 NO RMS Force 0.004673 0.000300 NO Maximum Displacement 0.169034 0.001800 NO RMS Displacement 0.033212 0.001200 NO Predicted change in Energy=-2.556878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919645 -1.050831 -0.652461 2 6 0 -1.615194 -1.542122 -0.755643 3 6 0 -0.542002 -0.656185 -0.894557 4 6 0 -0.780974 0.742219 -0.909848 5 6 0 -2.091723 1.222770 -0.794310 6 6 0 -3.155274 0.325074 -0.671904 7 1 0 1.214230 -1.111403 -2.079383 8 1 0 -3.754332 -1.741707 -0.547491 9 1 0 -1.435727 -2.615692 -0.720859 10 6 0 0.871693 -1.154444 -1.022119 11 6 0 0.364861 1.669266 -1.054895 12 1 0 -2.283315 2.292469 -0.802881 13 1 0 -4.174324 0.699401 -0.587981 14 1 0 0.074383 2.712280 -0.829066 15 8 0 1.802994 -0.441054 -0.206579 16 16 0 1.827109 1.247389 -0.015721 17 8 0 1.726275 1.255245 1.437524 18 1 0 0.986481 -2.191622 -0.643512 19 1 0 0.737484 1.664802 -2.097117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397715 0.000000 3 C 2.422301 1.398543 0.000000 4 C 2.802711 2.436784 1.418758 0.000000 5 C 2.423807 2.805923 2.437654 1.400836 0.000000 6 C 1.396071 2.421835 2.800292 2.422381 1.397134 7 H 4.373636 3.153322 2.166884 2.963876 4.246069 8 H 1.088591 2.158489 3.408500 3.891278 3.407831 9 H 2.157656 1.089022 2.160690 3.426366 3.894806 10 C 3.810725 2.530990 1.504349 2.518182 3.805900 11 C 4.283557 3.784598 2.501166 1.481010 2.510391 12 H 3.406640 3.892648 3.425659 2.161422 1.086755 13 H 2.154458 3.406125 3.889135 3.408850 2.157247 14 H 4.812109 4.578209 3.425022 2.149256 2.629042 15 O 4.782673 3.632882 2.453284 2.927732 4.275811 16 S 5.312149 4.492027 3.163643 2.802991 3.995504 17 O 5.592012 4.878591 3.773228 3.472700 4.422583 18 H 4.069312 2.683865 2.181020 3.435441 4.599582 19 H 4.778732 4.197500 2.910363 2.136933 3.145967 6 7 8 9 10 6 C 0.000000 7 H 4.810097 0.000000 8 H 2.155442 5.237421 0.000000 9 H 3.406955 3.336277 2.483915 0.000000 10 C 4.304427 1.112201 4.687244 2.747761 0.000000 11 C 3.787464 3.082713 5.372145 4.659888 2.869022 12 H 2.155947 5.044662 4.301591 4.981483 4.677964 13 H 1.088864 5.877057 2.477305 4.302024 5.393283 14 H 4.019221 4.181279 5.880165 5.538901 3.952787 15 O 5.038641 2.074466 5.717674 3.934826 1.428760 16 S 5.109343 3.193465 6.353736 5.105557 2.773889 17 O 5.398558 4.269877 6.554316 5.444357 3.547782 18 H 4.846515 1.811207 4.763082 2.460266 1.110072 19 H 4.356566 2.816897 5.846542 4.993952 3.020228 11 12 13 14 15 11 C 0.000000 12 H 2.732166 0.000000 13 H 4.665066 2.481927 0.000000 14 H 1.106008 2.394925 4.707580 0.000000 15 O 2.690969 4.952337 6.097084 3.649534 0.000000 16 S 1.842833 4.313630 6.053509 2.424765 1.699366 17 O 2.870020 4.708722 6.263282 3.160558 2.363554 18 H 3.932188 5.551940 5.915658 4.991454 1.980428 19 H 1.106840 3.345780 5.228322 1.773377 3.023917 16 17 18 19 16 S 0.000000 17 O 1.456760 0.000000 18 H 3.595494 4.093764 0.000000 19 H 2.386153 3.693119 4.128798 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.041307 0.414453 -0.456318 2 6 0 -1.977257 1.287216 -0.212007 3 6 0 -0.748776 0.787088 0.231421 4 6 0 -0.581480 -0.610094 0.412442 5 6 0 -1.651974 -1.475723 0.153459 6 6 0 -2.878062 -0.960002 -0.274004 7 1 0 0.530940 1.862041 1.610619 8 1 0 -3.997908 0.805447 -0.798472 9 1 0 -2.104789 2.356527 -0.374113 10 6 0 0.410851 1.701978 0.516567 11 6 0 0.725495 -1.126496 0.879922 12 1 0 -1.531619 -2.547452 0.287426 13 1 0 -3.711312 -1.633134 -0.469489 14 1 0 0.792871 -2.224453 0.765014 15 8 0 1.650153 1.235099 -0.019631 16 16 0 2.187625 -0.375674 0.046570 17 8 0 2.388490 -0.546451 -1.386133 18 1 0 0.302297 2.685705 0.013819 19 1 0 0.863436 -0.913597 1.957299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0629931 0.7288343 0.6147763 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8946663762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005068 -0.001708 -0.002084 Ang= 0.66 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) = -0.673295777472E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9980 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 -0.000773431 -0.001234300 0.000298806 2 6 0.002192381 0.000634502 -0.000110795 3 6 0.000878471 0.008631405 0.000859008 4 6 0.002879280 -0.009263305 0.001934800 5 6 0.000572749 -0.000640309 -0.000217649 6 6 -0.001154809 0.000702518 0.000057272 7 1 0.000299917 0.000894710 0.002647549 8 1 0.000116056 -0.000374215 -0.000099968 9 1 -0.000067080 -0.000166587 -0.000185725 10 6 -0.001685801 0.003296259 0.000574611 11 6 0.003157623 0.004607713 0.007855028 12 1 -0.000313889 0.000628044 0.000260559 13 1 -0.000204488 0.000487221 0.000101419 14 1 0.000174105 0.000431881 -0.000842557 15 8 0.002836290 -0.010266687 -0.011556596 16 16 -0.001024330 -0.011969406 0.000131382 17 8 -0.008411643 0.013831458 -0.001060186 18 1 0.000600689 -0.000695684 0.000016506 19 1 -0.000072090 0.000464782 -0.000663462 ------------------------------------------------------------------- Cartesian Forces: Max 0.013831458 RMS 0.004097030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016823815 RMS 0.003224125 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -3.18D-03 DEPred=-2.56D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 3.5231D+00 5.9626D-01 Trust test= 1.24D+00 RLast= 1.99D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00786 0.00973 0.01324 0.01523 0.01695 Eigenvalues --- 0.02075 0.02089 0.02109 0.02117 0.02118 Eigenvalues --- 0.02130 0.04267 0.05961 0.06630 0.07149 Eigenvalues --- 0.08193 0.10340 0.11094 0.11980 0.12392 Eigenvalues --- 0.15785 0.15997 0.16000 0.16017 0.16565 Eigenvalues --- 0.17778 0.18598 0.22002 0.22694 0.22829 Eigenvalues --- 0.24613 0.25157 0.27674 0.31284 0.32655 Eigenvalues --- 0.32834 0.32955 0.33906 0.34893 0.34903 Eigenvalues --- 0.34995 0.35055 0.36933 0.42322 0.43655 Eigenvalues --- 0.45842 0.46100 0.49461 0.56256 0.67293 Eigenvalues --- 1.48129 RFO step: Lambda=-2.04163777D-03 EMin= 7.86291967D-03 Quartic linear search produced a step of 0.31960. Iteration 1 RMS(Cart)= 0.03198775 RMS(Int)= 0.00077243 Iteration 2 RMS(Cart)= 0.00077020 RMS(Int)= 0.00024649 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00024649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64130 0.00063 -0.00016 0.00274 0.00259 2.64389 R2 2.63819 0.00089 -0.00306 0.00384 0.00083 2.63902 R3 2.05714 0.00014 0.00001 0.00029 0.00030 2.05744 R4 2.64286 -0.00074 -0.00238 -0.00213 -0.00455 2.63831 R5 2.05795 0.00015 0.00005 0.00094 0.00099 2.05894 R6 2.68106 -0.00646 0.00286 -0.00615 -0.00333 2.67774 R7 2.84281 -0.00097 -0.00673 -0.01178 -0.01870 2.82410 R8 2.64720 0.00089 -0.00177 0.00314 0.00136 2.64856 R9 2.79870 -0.00021 -0.00679 0.00571 -0.00086 2.79784 R10 2.64020 0.00062 -0.00026 0.00300 0.00278 2.64298 R11 2.05367 0.00067 -0.00100 0.00155 0.00055 2.05422 R12 2.05766 0.00037 0.00036 0.00120 0.00156 2.05921 R13 2.10176 -0.00239 -0.00387 -0.01142 -0.01528 2.08647 R14 2.69996 -0.00631 0.00751 -0.05027 -0.04275 2.65721 R15 2.09773 0.00072 -0.00422 -0.00159 -0.00581 2.09192 R16 2.09005 0.00019 0.00178 0.00211 0.00389 2.09394 R17 3.48245 -0.00777 -0.01650 -0.01034 -0.02685 3.45560 R18 2.09162 0.00060 0.00021 0.00335 0.00356 2.09519 R19 3.21134 0.00562 0.00016 0.01893 0.01905 3.23038 R20 2.75288 -0.00040 -0.00869 0.00742 -0.00127 2.75161 A1 2.09776 -0.00110 -0.00127 -0.00249 -0.00376 2.09400 A2 2.09398 0.00017 0.00241 -0.00046 0.00195 2.09592 A3 2.09141 0.00093 -0.00113 0.00296 0.00182 2.09323 A4 2.09536 0.00094 0.00188 0.00041 0.00219 2.09754 A5 2.09203 -0.00055 -0.00020 -0.00086 -0.00101 2.09102 A6 2.09578 -0.00039 -0.00169 0.00043 -0.00121 2.09456 A7 2.09001 0.00045 -0.00025 0.00446 0.00435 2.09437 A8 2.11733 -0.00346 -0.00925 -0.00639 -0.01524 2.10209 A9 2.07583 0.00301 0.00950 0.00192 0.01085 2.08667 A10 2.08845 0.00059 -0.00274 -0.00265 -0.00544 2.08301 A11 2.08027 -0.00074 0.00555 -0.00487 0.00051 2.08078 A12 2.11446 0.00013 -0.00280 0.00750 0.00485 2.11931 A13 2.09335 0.00045 0.00232 0.00150 0.00377 2.09712 A14 2.09667 0.00001 -0.00265 0.00023 -0.00241 2.09426 A15 2.09316 -0.00045 0.00035 -0.00171 -0.00136 2.09180 A16 2.10132 -0.00132 0.00005 -0.00114 -0.00106 2.10026 A17 2.08943 0.00106 -0.00204 0.00228 0.00022 2.08965 A18 2.09243 0.00027 0.00201 -0.00114 0.00085 2.09328 A19 1.93608 0.00171 0.01034 0.01118 0.02136 1.95744 A20 1.98097 -0.00176 -0.01877 -0.01660 -0.03592 1.94505 A21 1.95813 0.00029 0.00603 0.01615 0.02189 1.98001 A22 1.89920 0.00060 0.01189 -0.00905 0.00348 1.90269 A23 1.90554 -0.00014 -0.00401 -0.00050 -0.00503 1.90052 A24 1.77668 -0.00088 -0.00622 -0.00266 -0.00861 1.76807 A25 1.94670 0.00294 0.00286 0.00694 0.00995 1.95665 A26 1.99915 -0.00265 -0.01218 -0.01950 -0.03175 1.96740 A27 1.92854 -0.00144 0.00451 0.00176 0.00656 1.93510 A28 1.88509 -0.00030 0.00754 0.01080 0.01863 1.90372 A29 1.85927 -0.00078 -0.00619 -0.01295 -0.01933 1.83994 A30 1.83685 0.00228 0.00367 0.01351 0.01708 1.85393 A31 2.17664 -0.00377 0.00143 -0.00722 -0.00668 2.16996 A32 1.72426 0.00241 0.01018 0.00106 0.01055 1.73481 A33 2.10178 -0.01682 -0.00510 -0.03764 -0.04289 2.05889 A34 1.68748 0.01066 -0.00053 0.00310 0.00318 1.69065 D1 -0.01304 0.00032 -0.00109 0.00223 0.00112 -0.01192 D2 3.12133 0.00024 -0.00309 0.00010 -0.00305 3.11829 D3 3.13827 0.00013 -0.00175 0.00098 -0.00076 3.13751 D4 -0.01054 0.00005 -0.00375 -0.00115 -0.00492 -0.01546 D5 -0.00011 0.00012 0.00027 0.00366 0.00394 0.00384 D6 -3.13840 -0.00015 -0.00238 0.00281 0.00046 -3.13793 D7 3.13178 0.00031 0.00095 0.00488 0.00582 3.13760 D8 -0.00651 0.00004 -0.00170 0.00404 0.00234 -0.00417 D9 0.01663 -0.00044 0.00066 -0.00726 -0.00666 0.00997 D10 -3.13052 0.00022 -0.00215 -0.01012 -0.01233 3.14033 D11 -3.11773 -0.00036 0.00266 -0.00511 -0.00249 -3.12022 D12 0.01831 0.00029 -0.00015 -0.00798 -0.00816 0.01015 D13 -0.00723 0.00015 0.00061 0.00656 0.00725 0.00002 D14 3.13950 0.00159 0.00387 0.01214 0.01604 -3.12764 D15 3.13978 -0.00047 0.00331 0.00939 0.01295 -3.13045 D16 0.00333 0.00097 0.00657 0.01497 0.02174 0.02508 D17 1.78499 0.00124 -0.01090 0.05220 0.04183 1.82682 D18 -2.35357 0.00204 -0.00068 0.03661 0.03591 -2.31766 D19 -0.35137 -0.00002 -0.01705 0.03322 0.01587 -0.33549 D20 -1.36212 0.00188 -0.01367 0.04936 0.03617 -1.32595 D21 0.78251 0.00268 -0.00345 0.03378 0.03024 0.81275 D22 2.78471 0.00062 -0.01981 0.03039 0.01021 2.79492 D23 -0.00580 0.00028 -0.00141 -0.00079 -0.00227 -0.00807 D24 3.13920 0.00025 0.00320 -0.00612 -0.00297 3.13623 D25 3.13055 -0.00119 -0.00476 -0.00652 -0.01127 3.11928 D26 -0.00764 -0.00121 -0.00015 -0.01185 -0.01198 -0.01961 D27 -2.92177 -0.00223 -0.00735 -0.02763 -0.03483 -2.95660 D28 -0.77389 -0.00231 -0.00422 -0.02256 -0.02648 -0.80037 D29 1.29674 -0.00219 -0.00435 -0.01701 -0.02127 1.27547 D30 0.22504 -0.00077 -0.00404 -0.02193 -0.02582 0.19923 D31 2.37292 -0.00085 -0.00091 -0.01686 -0.01747 2.35545 D32 -1.83963 -0.00074 -0.00104 -0.01131 -0.01226 -1.85189 D33 0.00952 -0.00042 0.00098 -0.00434 -0.00333 0.00619 D34 -3.13539 -0.00015 0.00361 -0.00349 0.00016 -3.13523 D35 -3.13548 -0.00040 -0.00360 0.00099 -0.00262 -3.13810 D36 0.00281 -0.00013 -0.00097 0.00184 0.00086 0.00367 D37 -0.74849 -0.00150 -0.00723 -0.06551 -0.07188 -0.82037 D38 1.41631 -0.00007 0.00246 -0.06952 -0.06682 1.34949 D39 -2.85631 -0.00041 -0.00020 -0.07488 -0.07521 -2.93152 D40 0.70371 0.00141 -0.00668 -0.00457 -0.01121 0.69250 D41 -1.09654 -0.00791 -0.01119 0.00218 -0.00880 -1.10534 D42 2.88442 0.00313 -0.00556 -0.00094 -0.00663 2.87779 D43 1.08417 -0.00619 -0.01007 0.00581 -0.00422 1.07995 D44 -1.41794 0.00319 -0.00766 -0.00458 -0.01208 -1.43002 D45 3.06499 -0.00613 -0.01217 0.00218 -0.00966 3.05533 D46 0.03620 0.00062 0.01260 0.04596 0.05901 0.09521 D47 2.17037 -0.01355 0.00952 0.00789 0.01772 2.18809 Item Value Threshold Converged? Maximum Force 0.016824 0.000450 NO RMS Force 0.003224 0.000300 NO Maximum Displacement 0.194265 0.001800 NO RMS Displacement 0.032014 0.001200 NO Predicted change in Energy=-1.248381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908619 -1.050280 -0.644921 2 6 0 -1.602257 -1.536692 -0.764328 3 6 0 -0.532890 -0.649722 -0.901899 4 6 0 -0.767839 0.747646 -0.908714 5 6 0 -2.079167 1.224369 -0.776385 6 6 0 -3.143731 0.326293 -0.648874 7 1 0 1.241692 -1.094192 -2.063862 8 1 0 -3.741818 -1.743439 -0.541531 9 1 0 -1.419754 -2.610547 -0.739012 10 6 0 0.865000 -1.162869 -1.028269 11 6 0 0.376755 1.672192 -1.073520 12 1 0 -2.270840 2.294381 -0.775233 13 1 0 -4.162477 0.700764 -0.552179 14 1 0 0.094201 2.725134 -0.875316 15 8 0 1.744546 -0.474263 -0.174195 16 16 0 1.802030 1.227052 -0.017908 17 8 0 1.623474 1.275346 1.426385 18 1 0 0.986127 -2.203636 -0.671093 19 1 0 0.748565 1.658318 -2.117950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399085 0.000000 3 C 2.422927 1.396133 0.000000 4 C 2.808035 2.436247 1.416998 0.000000 5 C 2.424727 2.801972 2.432888 1.401555 0.000000 6 C 1.396512 2.420782 2.798771 2.426915 1.398605 7 H 4.386389 3.157948 2.167222 2.960566 4.249874 8 H 1.088752 2.161043 3.409297 3.896778 3.409905 9 H 2.158705 1.089547 2.158216 3.425091 3.891376 10 C 3.794711 2.509335 1.494451 2.516053 3.798746 11 C 4.288267 3.782727 2.499638 1.480554 2.514037 12 H 3.407419 3.888990 3.421148 2.160838 1.087044 13 H 2.155670 3.406750 3.888447 3.413632 2.159771 14 H 4.829468 4.588404 3.432725 2.157473 2.643031 15 O 4.712253 3.560632 2.397301 2.888712 4.227146 16 S 5.269687 4.447987 3.123391 2.761809 3.954615 17 O 5.498974 4.807507 3.711698 3.383716 4.308636 18 H 4.062015 2.674554 2.185253 3.441355 4.599819 19 H 4.783442 4.191270 2.906536 2.142675 3.159775 6 7 8 9 10 6 C 0.000000 7 H 4.822022 0.000000 8 H 2.157086 5.251132 0.000000 9 H 3.406648 3.337343 2.486535 0.000000 10 C 4.293188 1.104113 4.668699 2.720210 0.000000 11 C 3.792833 3.062968 5.377006 4.656306 2.877152 12 H 2.156682 5.047858 4.303764 4.978351 4.674409 13 H 1.089689 5.891697 2.480161 4.303745 5.382872 14 H 4.036077 4.161325 5.898696 5.547984 3.966622 15 O 4.976089 2.051344 5.643221 3.859471 1.406137 16 S 5.066560 3.144532 6.311280 5.062316 2.758728 17 O 5.285229 4.235834 6.463136 5.389837 3.541963 18 H 4.843218 1.798884 4.752056 2.440994 1.106997 19 H 4.368345 2.796857 5.849837 4.982598 3.026559 11 12 13 14 15 11 C 0.000000 12 H 2.736028 0.000000 13 H 4.671198 2.483477 0.000000 14 H 1.108065 2.406031 4.724596 0.000000 15 O 2.699427 4.914261 6.034607 3.667608 0.000000 16 S 1.828626 4.277966 6.011469 2.428184 1.709445 17 O 2.821581 4.588162 6.141831 3.120639 2.374373 18 H 3.944024 5.554353 5.912512 5.012984 1.952649 19 H 1.108725 3.365155 5.242793 1.763640 3.052550 16 17 18 19 16 S 0.000000 17 O 1.456089 0.000000 18 H 3.586359 4.112049 0.000000 19 H 2.388715 3.670756 4.130922 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.019336 0.404979 -0.450304 2 6 0 -1.957212 1.280142 -0.198468 3 6 0 -0.728804 0.784452 0.242547 4 6 0 -0.551498 -0.609566 0.424646 5 6 0 -1.618473 -1.478351 0.157935 6 6 0 -2.847549 -0.969692 -0.274193 7 1 0 0.576902 1.865828 1.592587 8 1 0 -3.977800 0.793529 -0.790533 9 1 0 -2.087649 2.350072 -0.357677 10 6 0 0.410111 1.713845 0.511778 11 6 0 0.752746 -1.114937 0.910021 12 1 0 -1.492465 -2.550049 0.289275 13 1 0 -3.676503 -1.647933 -0.474811 14 1 0 0.827871 -2.217697 0.832014 15 8 0 1.601157 1.250844 -0.074959 16 16 0 2.171837 -0.356326 0.041363 17 8 0 2.305483 -0.597536 -1.388375 18 1 0 0.297583 2.701262 0.024145 19 1 0 0.889636 -0.885495 1.986073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0444374 0.7468123 0.6272822 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9957928102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005625 -0.003278 -0.001393 Ang= 0.76 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) = -0.685697874595E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9980 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 0.000100774 -0.000615079 0.000076333 2 6 -0.002415882 -0.000560556 0.000813426 3 6 -0.006234769 0.006366689 -0.001261730 4 6 -0.000995263 -0.007574913 0.000126243 5 6 0.000424821 -0.000544492 -0.000066944 6 6 -0.000268926 0.000697434 -0.000184214 7 1 -0.000060200 0.000300679 -0.002756369 8 1 0.000375451 -0.000185780 -0.000037560 9 1 -0.000330183 -0.000050350 -0.000254416 10 6 -0.002231774 -0.000375591 -0.003438174 11 6 0.001471405 0.005167889 0.003949076 12 1 -0.000362470 0.000487628 0.000266904 13 1 0.000396321 0.000403032 0.000123729 14 1 0.000056706 -0.000761233 0.000126156 15 8 0.016793489 0.001299235 0.000095358 16 16 0.001315777 -0.012713233 0.002653276 17 8 -0.006216334 0.013121382 0.000142183 18 1 -0.001369114 -0.004234000 -0.000206202 19 1 -0.000449827 -0.000228742 -0.000167073 ------------------------------------------------------------------- Cartesian Forces: Max 0.016793489 RMS 0.003981471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013475037 RMS 0.003091915 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.24D-03 DEPred=-1.25D-03 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 3.5231D+00 6.0672D-01 Trust test= 9.93D-01 RLast= 2.02D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00758 0.00966 0.01291 0.01503 0.01697 Eigenvalues --- 0.02075 0.02089 0.02108 0.02117 0.02119 Eigenvalues --- 0.02131 0.04347 0.05901 0.06634 0.07128 Eigenvalues --- 0.08170 0.10057 0.11146 0.11649 0.12155 Eigenvalues --- 0.15392 0.16000 0.16002 0.16037 0.16097 Eigenvalues --- 0.17698 0.22000 0.22207 0.22606 0.23643 Eigenvalues --- 0.24619 0.25833 0.30897 0.31321 0.32764 Eigenvalues --- 0.32816 0.32956 0.34890 0.34900 0.34988 Eigenvalues --- 0.35031 0.35543 0.38053 0.42507 0.43285 Eigenvalues --- 0.45914 0.46243 0.49371 0.54141 0.65706 Eigenvalues --- 1.42666 RFO step: Lambda=-1.46030729D-03 EMin= 7.57881247D-03 Quartic linear search produced a step of -0.00445. Iteration 1 RMS(Cart)= 0.02647071 RMS(Int)= 0.00080069 Iteration 2 RMS(Cart)= 0.00069639 RMS(Int)= 0.00018010 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00018010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64389 -0.00040 -0.00001 -0.00048 -0.00046 2.64343 R2 2.63902 0.00043 0.00000 0.00174 0.00180 2.64083 R3 2.05744 -0.00017 0.00000 -0.00056 -0.00056 2.05688 R4 2.63831 0.00259 0.00002 -0.00017 -0.00018 2.63812 R5 2.05894 -0.00001 0.00000 0.00040 0.00039 2.05934 R6 2.67774 -0.00467 0.00001 -0.00455 -0.00449 2.67325 R7 2.82410 0.00812 0.00008 -0.00476 -0.00466 2.81945 R8 2.64856 -0.00012 -0.00001 -0.00001 -0.00004 2.64851 R9 2.79784 0.00201 0.00000 -0.00039 -0.00030 2.79755 R10 2.64298 -0.00070 -0.00001 -0.00079 -0.00077 2.64221 R11 2.05422 0.00054 0.00000 0.00089 0.00089 2.05510 R12 2.05921 -0.00022 -0.00001 0.00006 0.00005 2.05927 R13 2.08647 0.00258 0.00007 -0.00289 -0.00282 2.08365 R14 2.65721 0.01269 0.00019 0.03988 0.03991 2.69713 R15 2.09192 0.00376 0.00003 0.00135 0.00138 2.09330 R16 2.09394 -0.00072 -0.00002 0.00002 0.00001 2.09395 R17 3.45560 -0.00119 0.00012 -0.01841 -0.01822 3.43738 R18 2.09519 0.00001 -0.00002 0.00133 0.00132 2.09650 R19 3.23038 0.00266 -0.00008 0.00628 0.00607 3.23645 R20 2.75161 0.00134 0.00001 -0.00594 -0.00593 2.74568 A1 2.09400 -0.00039 0.00002 -0.00167 -0.00163 2.09237 A2 2.09592 -0.00020 -0.00001 -0.00052 -0.00055 2.09538 A3 2.09323 0.00059 -0.00001 0.00218 0.00216 2.09540 A4 2.09754 0.00016 -0.00001 -0.00050 -0.00057 2.09697 A5 2.09102 -0.00039 0.00000 -0.00054 -0.00050 2.09053 A6 2.09456 0.00024 0.00001 0.00105 0.00109 2.09565 A7 2.09437 -0.00070 -0.00002 0.00294 0.00295 2.09732 A8 2.10209 0.00149 0.00007 -0.00383 -0.00347 2.09862 A9 2.08667 -0.00078 -0.00005 0.00070 0.00015 2.08683 A10 2.08301 0.00124 0.00002 -0.00206 -0.00198 2.08102 A11 2.08078 -0.00062 0.00000 0.00323 0.00285 2.08362 A12 2.11931 -0.00064 -0.00002 -0.00125 -0.00097 2.11835 A13 2.09712 0.00021 -0.00002 0.00123 0.00114 2.09826 A14 2.09426 0.00020 0.00001 -0.00003 0.00002 2.09428 A15 2.09180 -0.00041 0.00001 -0.00120 -0.00116 2.09065 A16 2.10026 -0.00052 0.00000 0.00002 0.00005 2.10031 A17 2.08965 0.00078 0.00000 0.00164 0.00163 2.09128 A18 2.09328 -0.00026 0.00000 -0.00166 -0.00168 2.09160 A19 1.95744 -0.00104 -0.00010 0.00996 0.00992 1.96735 A20 1.94505 0.00122 0.00016 -0.02870 -0.02912 1.91593 A21 1.98001 -0.00186 -0.00010 0.00404 0.00417 1.98419 A22 1.90269 0.00093 -0.00002 0.01483 0.01507 1.91775 A23 1.90052 0.00028 0.00002 -0.00529 -0.00536 1.89516 A24 1.76807 0.00073 0.00004 0.00523 0.00542 1.77349 A25 1.95665 0.00096 -0.00004 0.00161 0.00181 1.95846 A26 1.96740 0.00266 0.00014 -0.01210 -0.01216 1.95524 A27 1.93510 -0.00292 -0.00003 0.00046 0.00036 1.93546 A28 1.90372 -0.00241 -0.00008 0.00596 0.00587 1.90959 A29 1.83994 0.00043 0.00009 -0.01026 -0.01024 1.82970 A30 1.85393 0.00113 -0.00008 0.01525 0.01530 1.86924 A31 2.16996 -0.00618 0.00003 -0.01879 -0.01962 2.15034 A32 1.73481 0.00169 -0.00005 0.00863 0.00797 1.74279 A33 2.05889 -0.01348 0.00019 -0.03011 -0.02982 2.02907 A34 1.69065 0.01037 -0.00001 0.01077 0.01092 1.70157 D1 -0.01192 0.00024 0.00000 -0.00428 -0.00427 -0.01619 D2 3.11829 0.00033 0.00001 -0.00270 -0.00266 3.11563 D3 3.13751 0.00008 0.00000 -0.00243 -0.00243 3.13508 D4 -0.01546 0.00016 0.00002 -0.00085 -0.00082 -0.01628 D5 0.00384 0.00001 -0.00002 0.00338 0.00335 0.00719 D6 -3.13793 -0.00008 0.00000 0.00484 0.00483 -3.13310 D7 3.13760 0.00017 -0.00003 0.00152 0.00150 3.13909 D8 -0.00417 0.00008 -0.00001 0.00299 0.00298 -0.00119 D9 0.00997 -0.00019 0.00003 0.00216 0.00222 0.01218 D10 3.14033 0.00032 0.00005 -0.01800 -0.01790 3.12243 D11 -3.12022 -0.00027 0.00001 0.00059 0.00061 -3.11961 D12 0.01015 0.00024 0.00004 -0.01957 -0.01951 -0.00936 D13 0.00002 -0.00012 -0.00003 0.00087 0.00080 0.00082 D14 -3.12764 0.00096 -0.00007 0.00756 0.00748 -3.12017 D15 -3.13045 -0.00064 -0.00006 0.02089 0.02081 -3.10964 D16 0.02508 0.00045 -0.00010 0.02758 0.02748 0.05256 D17 1.82682 -0.00035 -0.00019 0.03266 0.03259 1.85941 D18 -2.31766 0.00100 -0.00016 0.03813 0.03784 -2.27982 D19 -0.33549 0.00155 -0.00007 0.02867 0.02853 -0.30696 D20 -1.32595 0.00015 -0.00016 0.01260 0.01261 -1.31334 D21 0.81275 0.00150 -0.00013 0.01806 0.01786 0.83062 D22 2.79492 0.00206 -0.00005 0.00861 0.00855 2.80347 D23 -0.00807 0.00037 0.00001 -0.00179 -0.00175 -0.00981 D24 3.13623 0.00022 0.00001 -0.00411 -0.00408 3.13215 D25 3.11928 -0.00073 0.00005 -0.00859 -0.00853 3.11075 D26 -0.01961 -0.00089 0.00005 -0.01091 -0.01086 -0.03047 D27 -2.95660 -0.00225 0.00016 -0.03275 -0.03269 -2.98928 D28 -0.80037 -0.00267 0.00012 -0.03285 -0.03280 -0.83318 D29 1.27547 -0.00148 0.00009 -0.02120 -0.02123 1.25424 D30 0.19923 -0.00116 0.00011 -0.02592 -0.02585 0.17337 D31 2.35545 -0.00158 0.00008 -0.02602 -0.02597 2.32948 D32 -1.85189 -0.00039 0.00005 -0.01437 -0.01440 -1.86629 D33 0.00619 -0.00033 0.00001 -0.00033 -0.00032 0.00587 D34 -3.13523 -0.00023 0.00000 -0.00179 -0.00180 -3.13703 D35 -3.13810 -0.00017 0.00001 0.00199 0.00201 -3.13610 D36 0.00367 -0.00008 0.00000 0.00052 0.00052 0.00419 D37 -0.82037 -0.00051 0.00032 -0.07004 -0.06928 -0.88965 D38 1.34949 -0.00034 0.00030 -0.06648 -0.06615 1.28334 D39 -2.93152 0.00067 0.00034 -0.06434 -0.06376 -2.99528 D40 0.69250 0.00178 0.00005 -0.01578 -0.01623 0.67626 D41 -1.10534 -0.00739 0.00004 -0.02460 -0.02464 -1.12998 D42 2.87779 0.00311 0.00003 -0.01787 -0.01821 2.85958 D43 1.07995 -0.00606 0.00002 -0.02668 -0.02661 1.05334 D44 -1.43002 0.00305 0.00005 -0.01932 -0.01954 -1.44956 D45 3.05533 -0.00612 0.00004 -0.02814 -0.02794 3.02739 D46 0.09521 -0.00002 -0.00026 0.06396 0.06361 0.15882 D47 2.18809 -0.01095 -0.00008 0.03746 0.03733 2.22542 Item Value Threshold Converged? Maximum Force 0.013475 0.000450 NO RMS Force 0.003092 0.000300 NO Maximum Displacement 0.114404 0.001800 NO RMS Displacement 0.026537 0.001200 NO Predicted change in Energy=-7.506324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905100 -1.050478 -0.645205 2 6 0 -1.601319 -1.539361 -0.779028 3 6 0 -0.531213 -0.653648 -0.917959 4 6 0 -0.758328 0.742598 -0.909289 5 6 0 -2.066585 1.222346 -0.758962 6 6 0 -3.133787 0.328079 -0.631212 7 1 0 1.264076 -1.085124 -2.059613 8 1 0 -3.739009 -1.742501 -0.543070 9 1 0 -1.422272 -2.614218 -0.765322 10 6 0 0.862805 -1.172044 -1.036288 11 6 0 0.385581 1.665669 -1.085323 12 1 0 -2.254251 2.293407 -0.741744 13 1 0 -4.148985 0.707877 -0.518929 14 1 0 0.102901 2.721960 -0.905998 15 8 0 1.713721 -0.482491 -0.121125 16 16 0 1.788626 1.225215 -0.014729 17 8 0 1.564559 1.335887 1.416569 18 1 0 0.977429 -2.221272 -0.700072 19 1 0 0.754151 1.643956 -2.131508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398842 0.000000 3 C 2.422231 1.396036 0.000000 4 C 2.809535 2.436173 1.414624 0.000000 5 C 2.425238 2.800697 2.429404 1.401532 0.000000 6 C 1.397466 2.420256 2.796319 2.427336 1.398197 7 H 4.402701 3.171233 2.170854 2.958704 4.255516 8 H 1.088454 2.160245 3.408239 3.897985 3.410854 9 H 2.158353 1.089754 2.158962 3.424874 3.890296 10 C 3.790096 2.504598 1.491986 2.511983 3.793592 11 C 4.289491 3.783359 2.499551 1.480397 2.513198 12 H 3.408003 3.888164 3.418339 2.161218 1.087513 13 H 2.157547 3.407101 3.886033 3.413231 2.158399 14 H 4.831911 4.591225 3.434672 2.158611 2.641426 15 O 4.683030 3.541087 2.388298 2.869333 4.195714 16 S 5.254268 4.440581 3.118911 2.742286 3.926390 17 O 5.470237 4.807336 3.714907 3.340271 4.234505 18 H 4.055589 2.668554 2.186532 3.441097 4.596520 19 H 4.781127 4.184608 2.898939 2.143329 3.165152 6 7 8 9 10 6 C 0.000000 7 H 4.835150 0.000000 8 H 2.159018 5.269052 0.000000 9 H 3.406520 3.351087 2.485268 0.000000 10 C 4.288030 1.102619 4.663194 2.715670 0.000000 11 C 3.792271 3.047598 5.377908 4.657055 2.877979 12 H 2.155995 5.052709 4.304942 4.977703 4.670347 13 H 1.089716 5.906758 2.484555 4.304880 5.377714 14 H 4.035137 4.144036 5.901135 5.551643 3.969597 15 O 4.941209 2.079202 5.612301 3.846258 1.427258 16 S 5.041335 3.129595 6.296128 5.061077 2.765425 17 O 5.223365 4.246812 6.437739 5.411574 3.577524 18 H 4.837978 1.794812 4.743275 2.432536 1.107727 19 H 4.370181 2.777241 5.846341 4.973462 3.023436 11 12 13 14 15 11 C 0.000000 12 H 2.735108 0.000000 13 H 4.669096 2.480639 0.000000 14 H 1.108069 2.401417 4.720687 0.000000 15 O 2.703372 4.882169 5.995544 3.671413 0.000000 16 S 1.818985 4.244342 5.981395 2.424103 1.712656 17 O 2.785356 4.489818 6.065075 3.074404 2.386053 18 H 3.950571 5.552280 5.907017 5.024216 1.975010 19 H 1.109422 3.376938 5.245703 1.757297 3.079641 16 17 18 19 16 S 0.000000 17 O 1.452951 0.000000 18 H 3.606384 4.180702 0.000000 19 H 2.392956 3.652467 4.127814 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.014812 0.377019 -0.449579 2 6 0 -1.966917 1.268200 -0.195669 3 6 0 -0.733729 0.791093 0.252140 4 6 0 -0.533182 -0.596962 0.437193 5 6 0 -1.584658 -1.482743 0.165009 6 6 0 -2.819881 -0.995454 -0.272858 7 1 0 0.589349 1.893367 1.573906 8 1 0 -3.977562 0.751177 -0.792871 9 1 0 -2.113300 2.335910 -0.357319 10 6 0 0.392906 1.737228 0.500221 11 6 0 0.772579 -1.081683 0.938800 12 1 0 -1.441277 -2.552949 0.294569 13 1 0 -3.634477 -1.689423 -0.478582 14 1 0 0.855155 -2.185729 0.893198 15 8 0 1.573803 1.261703 -0.145085 16 16 0 2.167821 -0.333582 0.043061 17 8 0 2.276574 -0.662903 -1.367892 18 1 0 0.258207 2.725630 0.018582 19 1 0 0.901913 -0.831261 2.011824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0310489 0.7548062 0.6319138 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2674468066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.009650 -0.001377 -0.003319 Ang= 1.18 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) = -0.694601314045E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9980 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 0.000264085 -0.000031542 0.000087041 2 6 -0.003617783 -0.000856154 0.000575932 3 6 -0.005832265 0.004238579 -0.000892137 4 6 -0.002594169 -0.005880015 -0.001262626 5 6 -0.000250046 0.000019277 0.000033791 6 6 -0.000288770 0.000195886 -0.000057799 7 1 0.000960154 0.001506579 -0.001389112 8 1 0.000189429 -0.000057192 -0.000009420 9 1 -0.000268991 0.000090042 -0.000212014 10 6 0.004895687 0.004854605 0.004580537 11 6 -0.000414315 0.005384166 0.000662392 12 1 -0.000272916 0.000349018 0.000201947 13 1 0.000337816 0.000166323 0.000067648 14 1 -0.000105532 -0.000503576 0.000617771 15 8 0.009620768 -0.005264635 -0.008630477 16 16 0.003627338 -0.013716556 0.001724020 17 8 -0.005315888 0.012308665 0.003489619 18 1 -0.000688387 -0.002232533 0.000299008 19 1 -0.000246217 -0.000570939 0.000113880 ------------------------------------------------------------------- Cartesian Forces: Max 0.013716556 RMS 0.003773054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010796723 RMS 0.002665278 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -8.90D-04 DEPred=-7.51D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 3.5231D+00 5.7973D-01 Trust test= 1.19D+00 RLast= 1.93D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00691 0.00974 0.01319 0.01501 0.01717 Eigenvalues --- 0.02072 0.02089 0.02106 0.02117 0.02119 Eigenvalues --- 0.02130 0.04404 0.05990 0.06679 0.07129 Eigenvalues --- 0.08093 0.09962 0.11157 0.11403 0.12234 Eigenvalues --- 0.15999 0.15999 0.16016 0.16035 0.17365 Eigenvalues --- 0.19416 0.22000 0.22454 0.22573 0.24616 Eigenvalues --- 0.24814 0.28558 0.31168 0.31288 0.32800 Eigenvalues --- 0.32837 0.32964 0.34878 0.34899 0.34998 Eigenvalues --- 0.35029 0.35882 0.37318 0.41995 0.42955 Eigenvalues --- 0.45632 0.46287 0.47730 0.50959 0.64357 Eigenvalues --- 1.18634 RFO step: Lambda=-1.11718322D-03 EMin= 6.91338748D-03 Quartic linear search produced a step of 0.29852. Iteration 1 RMS(Cart)= 0.02710217 RMS(Int)= 0.00081141 Iteration 2 RMS(Cart)= 0.00082869 RMS(Int)= 0.00022668 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00022668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64343 -0.00018 -0.00014 -0.00141 -0.00151 2.64192 R2 2.64083 0.00007 0.00054 0.00054 0.00116 2.64198 R3 2.05688 -0.00011 -0.00017 -0.00066 -0.00083 2.05605 R4 2.63812 0.00342 -0.00006 0.00197 0.00188 2.64000 R5 2.05934 -0.00014 0.00012 -0.00054 -0.00042 2.05892 R6 2.67325 -0.00347 -0.00134 -0.00974 -0.01103 2.66222 R7 2.81945 0.00943 -0.00139 0.01018 0.00876 2.82821 R8 2.64851 0.00045 -0.00001 0.00011 0.00006 2.64857 R9 2.79755 0.00250 -0.00009 0.00309 0.00314 2.80069 R10 2.64221 -0.00047 -0.00023 -0.00168 -0.00186 2.64035 R11 2.05510 0.00039 0.00026 0.00083 0.00110 2.05620 R12 2.05927 -0.00025 0.00002 -0.00053 -0.00051 2.05875 R13 2.08365 0.00176 -0.00084 0.00039 -0.00046 2.08319 R14 2.69713 -0.00057 0.01191 -0.01588 -0.00415 2.69298 R15 2.09330 0.00213 0.00041 0.00155 0.00196 2.09526 R16 2.09395 -0.00035 0.00000 -0.00004 -0.00004 2.09391 R17 3.43738 0.00243 -0.00544 0.00064 -0.00471 3.43267 R18 2.09650 -0.00018 0.00039 -0.00015 0.00025 2.09675 R19 3.23645 0.00152 0.00181 -0.00124 0.00042 3.23687 R20 2.74568 0.00519 -0.00177 -0.00354 -0.00531 2.74037 A1 2.09237 0.00010 -0.00049 0.00011 -0.00036 2.09201 A2 2.09538 -0.00022 -0.00016 -0.00081 -0.00098 2.09440 A3 2.09540 0.00012 0.00065 0.00069 0.00133 2.09672 A4 2.09697 0.00007 -0.00017 -0.00135 -0.00162 2.09535 A5 2.09053 -0.00027 -0.00015 0.00024 0.00014 2.09066 A6 2.09565 0.00020 0.00032 0.00112 0.00149 2.09714 A7 2.09732 -0.00134 0.00088 0.00051 0.00146 2.09878 A8 2.09862 0.00324 -0.00104 0.00993 0.00928 2.10789 A9 2.08683 -0.00189 0.00005 -0.01067 -0.01122 2.07561 A10 2.08102 0.00168 -0.00059 0.00256 0.00200 2.08302 A11 2.08362 -0.00236 0.00085 -0.00572 -0.00526 2.07836 A12 2.11835 0.00066 -0.00029 0.00329 0.00334 2.12169 A13 2.09826 -0.00020 0.00034 -0.00149 -0.00124 2.09702 A14 2.09428 0.00034 0.00001 0.00154 0.00159 2.09587 A15 2.09065 -0.00014 -0.00035 -0.00005 -0.00036 2.09029 A16 2.10031 -0.00031 0.00002 -0.00038 -0.00034 2.09997 A17 2.09128 0.00043 0.00049 0.00140 0.00187 2.09315 A18 2.09160 -0.00012 -0.00050 -0.00102 -0.00154 2.09006 A19 1.96735 -0.00108 0.00296 0.00176 0.00484 1.97219 A20 1.91593 0.00453 -0.00869 -0.00148 -0.01115 1.90478 A21 1.98419 -0.00159 0.00125 -0.00013 0.00144 1.98562 A22 1.91775 -0.00130 0.00450 0.00035 0.00522 1.92297 A23 1.89516 0.00092 -0.00160 -0.00025 -0.00194 1.89322 A24 1.77349 -0.00153 0.00162 -0.00047 0.00143 1.77492 A25 1.95846 0.00040 0.00054 -0.00171 -0.00097 1.95749 A26 1.95524 0.00295 -0.00363 -0.00232 -0.00601 1.94923 A27 1.93546 -0.00252 0.00011 -0.00272 -0.00275 1.93271 A28 1.90959 -0.00161 0.00175 0.00249 0.00426 1.91385 A29 1.82970 0.00076 -0.00306 -0.00213 -0.00524 1.82446 A30 1.86924 -0.00018 0.00457 0.00686 0.01143 1.88067 A31 2.15034 -0.00457 -0.00586 -0.02013 -0.02705 2.12330 A32 1.74279 0.00048 0.00238 0.00180 0.00339 1.74617 A33 2.02907 -0.01080 -0.00890 -0.03114 -0.03979 1.98928 A34 1.70157 0.01025 0.00326 0.01351 0.01695 1.71852 D1 -0.01619 0.00022 -0.00128 -0.00126 -0.00256 -0.01875 D2 3.11563 0.00003 -0.00079 -0.00053 -0.00137 3.11426 D3 3.13508 0.00020 -0.00073 -0.00040 -0.00113 3.13396 D4 -0.01628 0.00001 -0.00024 0.00033 0.00006 -0.01622 D5 0.00719 0.00018 0.00100 0.00366 0.00467 0.01185 D6 -3.13310 -0.00002 0.00144 0.00409 0.00553 -3.12756 D7 3.13909 0.00019 0.00045 0.00279 0.00322 -3.14087 D8 -0.00119 0.00000 0.00089 0.00322 0.00409 0.00290 D9 0.01218 -0.00054 0.00066 -0.00495 -0.00428 0.00791 D10 3.12243 -0.00023 -0.00534 -0.01349 -0.01896 3.10347 D11 -3.11961 -0.00035 0.00018 -0.00568 -0.00546 -3.12507 D12 -0.00936 -0.00004 -0.00582 -0.01422 -0.02014 -0.02950 D13 0.00082 0.00046 0.00024 0.00874 0.00899 0.00981 D14 -3.12017 0.00126 0.00223 0.00179 0.00409 -3.11607 D15 -3.10964 0.00006 0.00621 0.01685 0.02304 -3.08660 D16 0.05256 0.00086 0.00820 0.00990 0.01814 0.07070 D17 1.85941 0.00050 0.00973 0.03589 0.04580 1.90521 D18 -2.27982 0.00138 0.01130 0.03648 0.04773 -2.23208 D19 -0.30696 0.00142 0.00852 0.03489 0.04332 -0.26364 D20 -1.31334 0.00082 0.00376 0.02759 0.03154 -1.28181 D21 0.83062 0.00170 0.00533 0.02819 0.03346 0.86408 D22 2.80347 0.00173 0.00255 0.02660 0.02906 2.83253 D23 -0.00981 -0.00006 -0.00052 -0.00636 -0.00690 -0.01672 D24 3.13215 0.00003 -0.00122 -0.00830 -0.00952 3.12263 D25 3.11075 -0.00092 -0.00255 0.00062 -0.00198 3.10876 D26 -0.03047 -0.00083 -0.00324 -0.00132 -0.00460 -0.03507 D27 -2.98928 -0.00126 -0.00976 -0.01277 -0.02261 -3.01189 D28 -0.83318 -0.00084 -0.00979 -0.01254 -0.02227 -0.85545 D29 1.25424 -0.00082 -0.00634 -0.00725 -0.01367 1.24057 D30 0.17337 -0.00045 -0.00772 -0.01986 -0.02760 0.14578 D31 2.32948 -0.00004 -0.00775 -0.01963 -0.02727 2.30221 D32 -1.86629 -0.00001 -0.00430 -0.01434 -0.01866 -1.88495 D33 0.00587 -0.00026 -0.00010 0.00020 0.00011 0.00598 D34 -3.13703 -0.00006 -0.00054 -0.00022 -0.00075 -3.13779 D35 -3.13610 -0.00035 0.00060 0.00214 0.00272 -3.13338 D36 0.00419 -0.00015 0.00016 0.00172 0.00186 0.00604 D37 -0.88965 -0.00030 -0.02068 -0.05313 -0.07341 -0.96307 D38 1.28334 0.00055 -0.01975 -0.05169 -0.07140 1.21194 D39 -2.99528 0.00032 -0.01903 -0.05206 -0.07083 -3.06611 D40 0.67626 0.00204 -0.00485 -0.00691 -0.01231 0.66396 D41 -1.12998 -0.00684 -0.00735 -0.01423 -0.02171 -1.15169 D42 2.85958 0.00347 -0.00544 -0.00894 -0.01471 2.84487 D43 1.05334 -0.00542 -0.00794 -0.01626 -0.02412 1.02922 D44 -1.44956 0.00348 -0.00583 -0.00669 -0.01280 -1.46236 D45 3.02739 -0.00541 -0.00834 -0.01401 -0.02220 3.00518 D46 0.15882 -0.00083 0.01899 0.03885 0.05753 0.21635 D47 2.22542 -0.00922 0.01114 0.01041 0.02135 2.24678 Item Value Threshold Converged? Maximum Force 0.010797 0.000450 NO RMS Force 0.002665 0.000300 NO Maximum Displacement 0.115783 0.001800 NO RMS Displacement 0.027156 0.001200 NO Predicted change in Energy=-6.103351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905888 -1.049344 -0.642660 2 6 0 -1.605679 -1.541848 -0.789032 3 6 0 -0.533898 -0.656796 -0.929235 4 6 0 -0.755614 0.734354 -0.914374 5 6 0 -2.059342 1.220412 -0.745794 6 6 0 -3.128525 0.330602 -0.614319 7 1 0 1.295392 -1.040936 -2.047464 8 1 0 -3.740777 -1.739513 -0.540682 9 1 0 -1.430629 -2.617218 -0.785285 10 6 0 0.869586 -1.164961 -1.038236 11 6 0 0.395760 1.649303 -1.097966 12 1 0 -2.241956 2.292624 -0.714766 13 1 0 -4.139735 0.715534 -0.487150 14 1 0 0.117026 2.709429 -0.936064 15 8 0 1.683415 -0.499465 -0.076157 16 16 0 1.782701 1.209277 -0.010579 17 8 0 1.503289 1.385282 1.401460 18 1 0 0.985654 -2.225355 -0.735826 19 1 0 0.762221 1.614475 -2.144675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398044 0.000000 3 C 2.421271 1.397028 0.000000 4 C 2.806971 2.432985 1.408786 0.000000 5 C 2.424679 2.799600 2.425808 1.401563 0.000000 6 C 1.398078 2.419845 2.793961 2.425645 1.397212 7 H 4.429933 3.201684 2.178142 2.939758 4.249975 8 H 1.088013 2.158563 3.406952 3.894979 3.410345 9 H 2.157536 1.089531 2.160579 3.421307 3.888990 10 C 3.797901 2.516164 1.496623 2.502801 3.788686 11 C 4.288458 3.779502 2.492153 1.482059 2.517041 12 H 3.408043 3.887614 3.415047 2.162698 1.088094 13 H 2.159017 3.407102 3.883399 3.411033 2.156347 14 H 4.832439 4.589410 3.428589 2.159373 2.643851 15 O 4.656715 3.523194 2.380960 2.858982 4.173083 16 S 5.242496 4.433486 3.113324 2.735953 3.911772 17 O 5.435685 4.799169 3.708416 3.299915 4.162958 18 H 4.066421 2.680489 2.192447 3.438571 4.598414 19 H 4.775668 4.172180 2.883729 2.142913 3.173857 6 7 8 9 10 6 C 0.000000 7 H 4.848305 0.000000 8 H 2.160012 5.302962 0.000000 9 H 3.406130 3.392485 2.483341 0.000000 10 C 4.289674 1.102377 4.672592 2.732036 0.000000 11 C 3.793872 2.991366 5.376390 4.651523 2.854498 12 H 2.155371 5.039994 4.305218 4.976924 4.662748 13 H 1.089445 5.921180 2.487827 4.305273 5.378964 14 H 4.036823 4.085217 5.901869 5.548977 3.948124 15 O 4.912575 2.080818 5.583491 3.832103 1.425061 16 S 5.025606 3.074057 6.283724 5.056453 2.743513 17 O 5.160370 4.221946 6.405973 5.423074 3.585726 18 H 4.845013 1.794208 4.755342 2.448351 1.108765 19 H 4.373582 2.710153 5.839436 4.956183 2.993492 11 12 13 14 15 11 C 0.000000 12 H 2.741942 0.000000 13 H 4.670731 2.478021 0.000000 14 H 1.108049 2.405721 4.721986 0.000000 15 O 2.705430 4.859231 5.962735 3.672876 0.000000 16 S 1.816491 4.226983 5.962059 2.425171 1.712879 17 O 2.746535 4.396425 5.988250 3.023096 2.401680 18 H 3.936000 5.552482 5.914413 5.014650 1.975027 19 H 1.109553 3.395527 5.252109 1.753837 3.097758 16 17 18 19 16 S 0.000000 17 O 1.450139 0.000000 18 H 3.599717 4.227604 0.000000 19 H 2.399985 3.629984 4.096227 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010233 0.362324 -0.447441 2 6 0 -1.971789 1.263121 -0.193021 3 6 0 -0.735285 0.795868 0.259105 4 6 0 -0.525182 -0.583782 0.451722 5 6 0 -1.564423 -1.482253 0.174040 6 6 0 -2.801651 -1.008674 -0.270021 7 1 0 0.636599 1.879534 1.558299 8 1 0 -3.975093 0.727836 -0.792721 9 1 0 -2.127757 2.329014 -0.356186 10 6 0 0.402350 1.740487 0.490110 11 6 0 0.785936 -1.048258 0.963317 12 1 0 -1.409557 -2.551681 0.301671 13 1 0 -3.606067 -1.712583 -0.480536 14 1 0 0.873421 -2.152726 0.946915 15 8 0 1.551372 1.267440 -0.207582 16 16 0 2.165845 -0.312250 0.039314 17 8 0 2.237568 -0.732427 -1.346763 18 1 0 0.255036 2.738436 0.029940 19 1 0 0.910036 -0.774942 2.031495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269407 0.7616340 0.6365649 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6928121061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008485 -0.001873 -0.001074 Ang= 1.00 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) = -0.703403044965E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9980 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 0.000322349 -0.000189542 0.000056006 2 6 -0.002717116 -0.001013618 0.000229021 3 6 -0.002798609 -0.001147947 -0.001217072 4 6 -0.002297267 -0.001173811 -0.001157584 5 6 -0.000786204 0.000993464 -0.000065030 6 6 -0.000497412 0.000309465 -0.000034920 7 1 0.000537475 0.001415099 -0.001312267 8 1 -0.000093379 -0.000047764 0.000055341 9 1 -0.000031796 0.000120075 -0.000119672 10 6 0.001536758 0.002061750 0.004151482 11 6 -0.001734775 0.005589203 -0.002151480 12 1 -0.000061538 0.000112920 0.000064687 13 1 0.000101578 -0.000028176 0.000059001 14 1 0.000043966 -0.000429196 0.001065869 15 8 0.010371094 -0.004030553 -0.007534516 16 16 0.003353073 -0.011873798 0.000664922 17 8 -0.004060457 0.011609266 0.006964754 18 1 -0.001149456 -0.001685102 -0.000010610 19 1 -0.000038283 -0.000591735 0.000292069 ------------------------------------------------------------------- Cartesian Forces: Max 0.011873798 RMS 0.003337558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009168013 RMS 0.002326104 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -8.80D-04 DEPred=-6.10D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 3.5231D+00 5.9417D-01 Trust test= 1.44D+00 RLast= 1.98D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00706 0.00966 0.01357 0.01527 0.01737 Eigenvalues --- 0.02069 0.02090 0.02104 0.02117 0.02119 Eigenvalues --- 0.02130 0.04405 0.06379 0.06779 0.07049 Eigenvalues --- 0.08547 0.09961 0.11021 0.11486 0.12125 Eigenvalues --- 0.15997 0.15999 0.16007 0.16052 0.16763 Eigenvalues --- 0.21033 0.21760 0.22001 0.22710 0.24488 Eigenvalues --- 0.25379 0.28252 0.30005 0.31450 0.32760 Eigenvalues --- 0.32859 0.32973 0.34638 0.34898 0.34999 Eigenvalues --- 0.35001 0.35084 0.38215 0.38633 0.42615 Eigenvalues --- 0.44612 0.46194 0.46365 0.50644 0.63027 Eigenvalues --- 1.01969 RFO step: Lambda=-7.56923935D-04 EMin= 7.05541917D-03 Quartic linear search produced a step of 0.76440. Iteration 1 RMS(Cart)= 0.02458319 RMS(Int)= 0.00068121 Iteration 2 RMS(Cart)= 0.00068198 RMS(Int)= 0.00023999 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00023999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64192 0.00033 -0.00115 0.00030 -0.00082 2.64110 R2 2.64198 0.00076 0.00088 0.00166 0.00263 2.64461 R3 2.05605 0.00011 -0.00064 0.00045 -0.00019 2.05586 R4 2.64000 0.00253 0.00143 0.00043 0.00182 2.64182 R5 2.05892 -0.00012 -0.00032 -0.00046 -0.00079 2.05813 R6 2.66222 0.00142 -0.00843 -0.00310 -0.01152 2.65070 R7 2.82821 0.00629 0.00670 -0.00331 0.00338 2.83159 R8 2.64857 0.00103 0.00004 0.00161 0.00161 2.65018 R9 2.80069 0.00247 0.00240 0.00265 0.00515 2.80584 R10 2.64035 0.00027 -0.00142 0.00099 -0.00038 2.63997 R11 2.05620 0.00012 0.00084 0.00034 0.00118 2.05738 R12 2.05875 -0.00010 -0.00039 0.00020 -0.00020 2.05856 R13 2.08319 0.00157 -0.00035 0.00192 0.00157 2.08476 R14 2.69298 0.00173 -0.00317 0.00884 0.00549 2.69847 R15 2.09526 0.00149 0.00150 0.00314 0.00464 2.09990 R16 2.09391 -0.00027 -0.00003 -0.00151 -0.00153 2.09238 R17 3.43267 0.00444 -0.00360 0.00844 0.00494 3.43761 R18 2.09675 -0.00027 0.00019 -0.00106 -0.00087 2.09588 R19 3.23687 0.00254 0.00032 0.00241 0.00261 3.23948 R20 2.74037 0.00897 -0.00406 0.00828 0.00421 2.74458 A1 2.09201 0.00060 -0.00027 0.00053 0.00028 2.09229 A2 2.09440 -0.00028 -0.00075 -0.00025 -0.00101 2.09339 A3 2.09672 -0.00033 0.00101 -0.00027 0.00073 2.09746 A4 2.09535 -0.00006 -0.00124 -0.00050 -0.00185 2.09350 A5 2.09066 0.00003 0.00010 0.00121 0.00137 2.09203 A6 2.09714 0.00003 0.00114 -0.00070 0.00049 2.09763 A7 2.09878 -0.00126 0.00112 0.00032 0.00150 2.10028 A8 2.10789 0.00274 0.00709 0.00439 0.01189 2.11978 A9 2.07561 -0.00147 -0.00857 -0.00455 -0.01367 2.06194 A10 2.08302 0.00105 0.00153 0.00147 0.00303 2.08605 A11 2.07836 -0.00192 -0.00402 -0.00095 -0.00541 2.07295 A12 2.12169 0.00086 0.00256 -0.00053 0.00241 2.12410 A13 2.09702 -0.00047 -0.00095 -0.00114 -0.00219 2.09483 A14 2.09587 0.00028 0.00122 0.00041 0.00167 2.09755 A15 2.09029 0.00019 -0.00027 0.00072 0.00050 2.09079 A16 2.09997 0.00013 -0.00026 -0.00064 -0.00087 2.09910 A17 2.09315 -0.00006 0.00143 0.00025 0.00166 2.09481 A18 2.09006 -0.00007 -0.00117 0.00039 -0.00080 2.08926 A19 1.97219 -0.00166 0.00370 -0.00774 -0.00388 1.96831 A20 1.90478 0.00390 -0.00852 0.00752 -0.00211 1.90267 A21 1.98562 -0.00136 0.00110 -0.00889 -0.00750 1.97813 A22 1.92297 -0.00113 0.00399 -0.00255 0.00181 1.92479 A23 1.89322 0.00101 -0.00148 0.00199 0.00038 1.89359 A24 1.77492 -0.00068 0.00109 0.01163 0.01307 1.78798 A25 1.95749 0.00058 -0.00074 -0.00121 -0.00177 1.95572 A26 1.94923 0.00231 -0.00460 0.00355 -0.00104 1.94819 A27 1.93271 -0.00205 -0.00210 -0.00051 -0.00281 1.92990 A28 1.91385 -0.00152 0.00325 -0.00756 -0.00429 1.90956 A29 1.82446 0.00084 -0.00400 0.00545 0.00143 1.82589 A30 1.88067 -0.00033 0.00874 0.00033 0.00902 1.88968 A31 2.12330 -0.00288 -0.02067 -0.00318 -0.02487 2.09842 A32 1.74617 0.00012 0.00259 -0.00490 -0.00306 1.74312 A33 1.98928 -0.00711 -0.03042 -0.00384 -0.03385 1.95543 A34 1.71852 0.00917 0.01296 0.01643 0.02950 1.74802 D1 -0.01875 0.00021 -0.00195 0.00309 0.00109 -0.01766 D2 3.11426 0.00006 -0.00105 0.00312 0.00201 3.11626 D3 3.13396 0.00017 -0.00086 0.00159 0.00072 3.13468 D4 -0.01622 0.00002 0.00005 0.00163 0.00163 -0.01459 D5 0.01185 0.00008 0.00357 0.00009 0.00367 0.01552 D6 -3.12756 -0.00005 0.00423 0.00060 0.00484 -3.12273 D7 -3.14087 0.00012 0.00247 0.00159 0.00403 -3.13684 D8 0.00290 -0.00001 0.00313 0.00210 0.00520 0.00810 D9 0.00791 -0.00039 -0.00327 -0.00463 -0.00788 0.00003 D10 3.10347 -0.00006 -0.01449 -0.00040 -0.01508 3.08840 D11 -3.12507 -0.00023 -0.00417 -0.00467 -0.00880 -3.13387 D12 -0.02950 0.00009 -0.01540 -0.00044 -0.01600 -0.04549 D13 0.00981 0.00027 0.00687 0.00297 0.00988 0.01969 D14 -3.11607 0.00087 0.00313 0.00385 0.00708 -3.10899 D15 -3.08660 -0.00016 0.01761 -0.00141 0.01619 -3.07042 D16 0.07070 0.00044 0.01387 -0.00053 0.01339 0.08409 D17 1.90521 0.00027 0.03501 0.00184 0.03706 1.94228 D18 -2.23208 0.00053 0.03649 -0.00128 0.03520 -2.19688 D19 -0.26364 0.00136 0.03312 0.01271 0.04572 -0.21792 D20 -1.28181 0.00059 0.02411 0.00613 0.03040 -1.25141 D21 0.86408 0.00085 0.02558 0.00302 0.02854 0.89262 D22 2.83253 0.00169 0.02221 0.01701 0.03905 2.87158 D23 -0.01672 0.00001 -0.00528 0.00021 -0.00510 -0.02182 D24 3.12263 0.00008 -0.00728 -0.00186 -0.00914 3.11349 D25 3.10876 -0.00062 -0.00152 -0.00069 -0.00229 3.10648 D26 -0.03507 -0.00056 -0.00352 -0.00277 -0.00633 -0.04141 D27 -3.01189 -0.00069 -0.01728 0.00362 -0.01373 -3.02562 D28 -0.85545 -0.00050 -0.01703 -0.00453 -0.02144 -0.87689 D29 1.24057 -0.00077 -0.01045 -0.00210 -0.01262 1.22795 D30 0.14578 -0.00008 -0.02109 0.00450 -0.01660 0.12918 D31 2.30221 0.00010 -0.02084 -0.00365 -0.02430 2.27791 D32 -1.88495 -0.00017 -0.01426 -0.00122 -0.01549 -1.90044 D33 0.00598 -0.00019 0.00008 -0.00175 -0.00166 0.00431 D34 -3.13779 -0.00006 -0.00058 -0.00226 -0.00283 -3.14062 D35 -3.13338 -0.00026 0.00208 0.00032 0.00236 -3.13101 D36 0.00604 -0.00013 0.00142 -0.00019 0.00120 0.00724 D37 -0.96307 0.00078 -0.05612 0.00067 -0.05517 -1.01823 D38 1.21194 0.00061 -0.05458 -0.00565 -0.06028 1.15166 D39 -3.06611 0.00096 -0.05414 0.00143 -0.05248 -3.11859 D40 0.66396 0.00197 -0.00941 0.00538 -0.00461 0.65934 D41 -1.15169 -0.00639 -0.01660 -0.00964 -0.02643 -1.17811 D42 2.84487 0.00325 -0.01125 0.00080 -0.01075 2.83412 D43 1.02922 -0.00511 -0.01844 -0.01422 -0.03256 0.99666 D44 -1.46236 0.00330 -0.00978 0.00359 -0.00649 -1.46885 D45 3.00518 -0.00506 -0.01697 -0.01144 -0.02830 2.97688 D46 0.21635 -0.00191 0.04397 -0.00728 0.03614 0.25249 D47 2.24678 -0.00684 0.01632 -0.00809 0.00785 2.25463 Item Value Threshold Converged? Maximum Force 0.009168 0.000450 NO RMS Force 0.002326 0.000300 NO Maximum Displacement 0.117466 0.001800 NO RMS Displacement 0.024635 0.001200 NO Predicted change in Energy=-6.137900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908385 -1.050114 -0.641493 2 6 0 -1.611350 -1.546638 -0.797961 3 6 0 -0.537366 -0.662304 -0.935392 4 6 0 -0.753868 0.723460 -0.917157 5 6 0 -2.053838 1.217474 -0.736069 6 6 0 -3.125801 0.331788 -0.601569 7 1 0 1.311933 -0.993043 -2.036711 8 1 0 -3.744870 -1.738412 -0.541026 9 1 0 -1.439551 -2.622093 -0.805250 10 6 0 0.873753 -1.155833 -1.037431 11 6 0 0.406007 1.630566 -1.108032 12 1 0 -2.230492 2.290938 -0.693949 13 1 0 -4.133549 0.721200 -0.462046 14 1 0 0.132337 2.692778 -0.957084 15 8 0 1.665376 -0.511420 -0.038855 16 16 0 1.784164 1.198323 -0.002141 17 8 0 1.462782 1.447442 1.392143 18 1 0 0.984589 -2.229824 -0.774629 19 1 0 0.771128 1.581568 -2.154152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397612 0.000000 3 C 2.420435 1.397990 0.000000 4 C 2.804193 2.429574 1.402693 0.000000 5 C 2.425108 2.799990 2.423424 1.402414 0.000000 6 C 1.399470 2.420871 2.792786 2.424680 1.397010 7 H 4.445332 3.222817 2.177659 2.909865 4.231604 8 H 1.087913 2.157475 3.406114 3.892092 3.410996 9 H 2.157640 1.089115 2.161399 3.416930 3.889011 10 C 3.804276 2.527016 1.498412 2.489047 3.780766 11 C 4.288228 3.776308 2.485359 1.484784 2.521872 12 H 3.409533 3.888592 3.412713 2.165001 1.088717 13 H 2.161198 3.408433 3.882096 3.410187 2.155592 14 H 4.832684 4.586766 3.421338 2.159900 2.646645 15 O 4.644638 3.519212 2.382985 2.854660 4.160257 16 S 5.242544 4.438204 3.118075 2.739408 3.907592 17 O 5.429601 4.817817 3.724116 3.281852 4.116891 18 H 4.069974 2.684434 2.190733 3.429931 4.595366 19 H 4.769980 4.159463 2.869233 2.142923 3.181816 6 7 8 9 10 6 C 0.000000 7 H 4.848535 0.000000 8 H 2.161629 5.325777 0.000000 9 H 3.407394 3.426509 2.482982 0.000000 10 C 4.289455 1.103206 4.681612 2.748673 0.000000 11 C 3.796972 2.926854 5.375992 4.645737 2.826268 12 H 2.156010 5.013613 4.307248 4.977534 4.651295 13 H 1.089341 5.922117 2.491385 4.307322 5.378419 14 H 4.039324 4.017751 5.902651 5.544524 3.920199 15 O 4.897247 2.085260 5.570318 3.831824 1.427967 16 S 5.021749 3.027303 6.283711 5.062895 2.728136 17 O 5.125882 4.211385 6.403627 5.460146 3.609270 18 H 4.846350 1.797118 4.760655 2.455864 1.111218 19 H 4.377045 2.633417 5.832554 4.937348 2.958202 11 12 13 14 15 11 C 0.000000 12 H 2.749306 0.000000 13 H 4.674592 2.477798 0.000000 14 H 1.107238 2.411157 4.725460 0.000000 15 O 2.705042 4.843567 5.943566 3.668820 0.000000 16 S 1.819106 4.217804 5.954703 2.423602 1.714258 17 O 2.720512 4.324759 5.940064 2.973183 2.434326 18 H 3.917720 5.548021 5.916214 4.999164 1.989408 19 H 1.109090 3.412495 5.259212 1.753799 3.107211 16 17 18 19 16 S 0.000000 17 O 1.452369 0.000000 18 H 3.603921 4.294864 0.000000 19 H 2.409205 3.615603 4.058985 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011799 0.343677 -0.448297 2 6 0 -1.984056 1.256489 -0.195633 3 6 0 -0.742696 0.801622 0.258786 4 6 0 -0.521649 -0.568380 0.463189 5 6 0 -1.547992 -1.482922 0.185705 6 6 0 -2.788460 -1.025752 -0.265816 7 1 0 0.662168 1.861157 1.541729 8 1 0 -3.979808 0.698340 -0.795752 9 1 0 -2.150719 2.320093 -0.360377 10 6 0 0.403119 1.742464 0.475958 11 6 0 0.796041 -1.009415 0.986417 12 1 0 -1.379532 -2.550665 0.315514 13 1 0 -3.582309 -1.740636 -0.478908 14 1 0 0.892296 -2.112434 0.994062 15 8 0 1.534528 1.275282 -0.259396 16 16 0 2.169812 -0.289274 0.035999 17 8 0 2.222784 -0.804503 -1.320875 18 1 0 0.233766 2.750456 0.039979 19 1 0 0.913601 -0.710861 2.048079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0234950 0.7638926 0.6376997 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7778429427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.009113 -0.000961 -0.001745 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.711799524595E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531615 0.000038718 -0.000158485 2 6 -0.002354418 -0.000936894 0.000187271 3 6 -0.000780250 -0.005008557 -0.001001461 4 6 -0.001997025 0.004838797 -0.000897247 5 6 -0.001276460 0.001041339 0.000057666 6 6 0.000158505 0.000276942 -0.000060553 7 1 0.000707438 0.000977456 -0.000680497 8 1 -0.000205489 0.000078040 0.000115326 9 1 0.000064806 0.000032484 0.000039933 10 6 0.000438590 -0.000769003 0.004167204 11 6 -0.002533382 0.005234344 -0.002919809 12 1 0.000118953 -0.000249426 -0.000118675 13 1 0.000039306 -0.000237743 -0.000003015 14 1 -0.000059959 -0.000006285 0.001062780 15 8 0.008703313 -0.003899637 -0.007865015 16 16 0.000933627 -0.010612282 0.002321889 17 8 -0.002439838 0.009382070 0.004958548 18 1 -0.000234446 0.000301386 0.000329436 19 1 0.000185115 -0.000481748 0.000464704 ------------------------------------------------------------------- Cartesian Forces: Max 0.010612282 RMS 0.003018216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007055724 RMS 0.001909008 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -8.40D-04 DEPred=-6.14D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 3.5231D+00 5.0721D-01 Trust test= 1.37D+00 RLast= 1.69D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00843 0.00959 0.01375 0.01623 0.01886 Eigenvalues --- 0.02066 0.02090 0.02104 0.02117 0.02118 Eigenvalues --- 0.02130 0.04370 0.06442 0.06904 0.06991 Eigenvalues --- 0.08790 0.09947 0.10896 0.11406 0.11932 Eigenvalues --- 0.15012 0.15999 0.16000 0.16041 0.16078 Eigenvalues --- 0.19051 0.20831 0.22000 0.22669 0.23677 Eigenvalues --- 0.24909 0.27712 0.29053 0.31345 0.32663 Eigenvalues --- 0.32845 0.32969 0.33335 0.34901 0.34919 Eigenvalues --- 0.35001 0.35041 0.36941 0.39489 0.42614 Eigenvalues --- 0.44069 0.46101 0.46331 0.50918 0.64011 Eigenvalues --- 0.90650 RFO step: Lambda=-6.44401178D-04 EMin= 8.43102632D-03 Quartic linear search produced a step of 0.71160. Iteration 1 RMS(Cart)= 0.01568415 RMS(Int)= 0.00034892 Iteration 2 RMS(Cart)= 0.00034191 RMS(Int)= 0.00009350 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64110 0.00019 -0.00058 -0.00130 -0.00187 2.63924 R2 2.64461 0.00065 0.00187 0.00021 0.00211 2.64672 R3 2.05586 0.00012 -0.00014 0.00000 -0.00014 2.05572 R4 2.64182 0.00184 0.00129 0.00255 0.00382 2.64564 R5 2.05813 -0.00002 -0.00056 -0.00014 -0.00070 2.05743 R6 2.65070 0.00643 -0.00819 0.00526 -0.00294 2.64777 R7 2.83159 0.00501 0.00241 0.01013 0.01253 2.84412 R8 2.65018 0.00071 0.00114 0.00045 0.00159 2.65177 R9 2.80584 0.00112 0.00366 -0.00126 0.00244 2.80827 R10 2.63997 0.00001 -0.00027 -0.00172 -0.00197 2.63800 R11 2.05738 -0.00027 0.00084 -0.00044 0.00039 2.05777 R12 2.05856 -0.00012 -0.00014 -0.00041 -0.00055 2.05800 R13 2.08476 0.00104 0.00111 0.00263 0.00375 2.08850 R14 2.69847 -0.00018 0.00391 -0.00369 0.00019 2.69866 R15 2.09990 -0.00024 0.00330 -0.00023 0.00306 2.10296 R16 2.09238 0.00015 -0.00109 0.00019 -0.00090 2.09148 R17 3.43761 0.00437 0.00352 0.00251 0.00603 3.44364 R18 2.09588 -0.00036 -0.00062 -0.00142 -0.00204 2.09384 R19 3.23948 0.00217 0.00185 -0.00680 -0.00498 3.23450 R20 2.74458 0.00691 0.00300 -0.00341 -0.00041 2.74417 A1 2.09229 0.00110 0.00020 0.00143 0.00163 2.09392 A2 2.09339 -0.00035 -0.00072 -0.00026 -0.00098 2.09241 A3 2.09746 -0.00076 0.00052 -0.00119 -0.00067 2.09679 A4 2.09350 -0.00023 -0.00132 -0.00007 -0.00143 2.09207 A5 2.09203 0.00018 0.00097 0.00025 0.00124 2.09327 A6 2.09763 0.00005 0.00035 -0.00017 0.00020 2.09784 A7 2.10028 -0.00148 0.00107 -0.00259 -0.00151 2.09877 A8 2.11978 0.00209 0.00846 0.00254 0.01112 2.13090 A9 2.06194 -0.00060 -0.00973 -0.00001 -0.00991 2.05203 A10 2.08605 0.00035 0.00216 0.00128 0.00344 2.08949 A11 2.07295 -0.00152 -0.00385 0.00106 -0.00293 2.07002 A12 2.12410 0.00116 0.00172 -0.00225 -0.00043 2.12367 A13 2.09483 -0.00056 -0.00156 -0.00085 -0.00244 2.09239 A14 2.09755 0.00019 0.00119 0.00014 0.00134 2.09889 A15 2.09079 0.00038 0.00036 0.00071 0.00108 2.09187 A16 2.09910 0.00082 -0.00062 0.00078 0.00017 2.09928 A17 2.09481 -0.00062 0.00118 -0.00078 0.00039 2.09520 A18 2.08926 -0.00019 -0.00057 -0.00001 -0.00058 2.08868 A19 1.96831 -0.00127 -0.00276 -0.00144 -0.00413 1.96418 A20 1.90267 0.00243 -0.00150 0.00812 0.00622 1.90889 A21 1.97813 0.00023 -0.00533 -0.00159 -0.00686 1.97127 A22 1.92479 -0.00095 0.00129 -0.00257 -0.00113 1.92366 A23 1.89359 0.00064 0.00027 0.00044 0.00061 1.89421 A24 1.78798 -0.00109 0.00930 -0.00319 0.00623 1.79422 A25 1.95572 0.00075 -0.00126 -0.00149 -0.00274 1.95298 A26 1.94819 0.00038 -0.00074 -0.00015 -0.00086 1.94733 A27 1.92990 -0.00092 -0.00200 0.00139 -0.00068 1.92922 A28 1.90956 -0.00032 -0.00305 -0.00273 -0.00576 1.90380 A29 1.82589 0.00059 0.00102 0.00506 0.00610 1.83199 A30 1.88968 -0.00052 0.00642 -0.00183 0.00453 1.89421 A31 2.09842 -0.00142 -0.01770 0.00182 -0.01618 2.08224 A32 1.74312 0.00153 -0.00217 0.00667 0.00429 1.74740 A33 1.95543 -0.00447 -0.02409 -0.00767 -0.03161 1.92382 A34 1.74802 0.00706 0.02099 0.01307 0.03432 1.78234 D1 -0.01766 0.00008 0.00078 -0.00217 -0.00141 -0.01907 D2 3.11626 -0.00005 0.00143 0.00026 0.00164 3.11790 D3 3.13468 0.00012 0.00051 -0.00040 0.00012 3.13479 D4 -0.01459 -0.00001 0.00116 0.00203 0.00317 -0.01142 D5 0.01552 0.00005 0.00261 -0.00030 0.00232 0.01784 D6 -3.12273 -0.00001 0.00344 0.00219 0.00564 -3.11708 D7 -3.13684 0.00001 0.00287 -0.00207 0.00079 -3.13605 D8 0.00810 -0.00006 0.00370 0.00042 0.00411 0.01221 D9 0.00003 -0.00018 -0.00561 0.00290 -0.00272 -0.00269 D10 3.08840 -0.00006 -0.01073 0.00151 -0.00934 3.07906 D11 -3.13387 -0.00005 -0.00626 0.00046 -0.00578 -3.13965 D12 -0.04549 0.00007 -0.01138 -0.00093 -0.01240 -0.05790 D13 0.01969 0.00018 0.00703 -0.00112 0.00596 0.02565 D14 -3.10899 0.00040 0.00504 -0.00871 -0.00359 -3.11258 D15 -3.07042 -0.00003 0.01152 0.00014 0.01167 -3.05874 D16 0.08409 0.00019 0.00953 -0.00745 0.00212 0.08620 D17 1.94228 0.00055 0.02637 -0.00426 0.02222 1.96450 D18 -2.19688 0.00021 0.02505 -0.00267 0.02244 -2.17444 D19 -0.21792 0.00051 0.03253 -0.00244 0.03004 -0.18788 D20 -1.25141 0.00064 0.02163 -0.00570 0.01599 -1.23541 D21 0.89262 0.00030 0.02031 -0.00410 0.01621 0.90884 D22 2.87158 0.00061 0.02779 -0.00388 0.02381 2.89540 D23 -0.02182 -0.00006 -0.00363 -0.00137 -0.00504 -0.02686 D24 3.11349 0.00007 -0.00651 -0.00173 -0.00825 3.10523 D25 3.10648 -0.00031 -0.00163 0.00647 0.00480 3.11127 D26 -0.04141 -0.00018 -0.00451 0.00612 0.00159 -0.03982 D27 -3.02562 0.00013 -0.00977 0.01471 0.00491 -3.02071 D28 -0.87689 0.00055 -0.01525 0.00992 -0.00523 -0.88212 D29 1.22795 -0.00048 -0.00898 0.00845 -0.00054 1.22741 D30 0.12918 0.00037 -0.01181 0.00692 -0.00487 0.12431 D31 2.27791 0.00078 -0.01729 0.00213 -0.01501 2.26290 D32 -1.90044 -0.00025 -0.01102 0.00066 -0.01032 -1.91076 D33 0.00431 -0.00004 -0.00118 0.00208 0.00090 0.00522 D34 -3.14062 0.00003 -0.00201 -0.00040 -0.00240 3.14017 D35 -3.13101 -0.00017 0.00168 0.00244 0.00410 -3.12692 D36 0.00724 -0.00010 0.00085 -0.00004 0.00079 0.00804 D37 -1.01823 0.00182 -0.03926 0.02198 -0.01722 -1.03545 D38 1.15166 0.00124 -0.04289 0.02399 -0.01894 1.13272 D39 -3.11859 0.00102 -0.03734 0.02178 -0.01550 -3.13409 D40 0.65934 0.00197 -0.00328 0.00676 0.00323 0.66257 D41 -1.17811 -0.00532 -0.01880 -0.00873 -0.02754 -1.20565 D42 2.83412 0.00297 -0.00765 0.00275 -0.00501 2.82911 D43 0.99666 -0.00433 -0.02317 -0.01273 -0.03578 0.96088 D44 -1.46885 0.00322 -0.00462 0.00635 0.00158 -1.46727 D45 2.97688 -0.00407 -0.02014 -0.00914 -0.02919 2.94769 D46 0.25249 -0.00226 0.02572 -0.02003 0.00536 0.25785 D47 2.25463 -0.00461 0.00559 -0.02267 -0.01716 2.23747 Item Value Threshold Converged? Maximum Force 0.007056 0.000450 NO RMS Force 0.001909 0.000300 NO Maximum Displacement 0.083035 0.001800 NO RMS Displacement 0.015655 0.001200 NO Predicted change in Energy=-5.034190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910869 -1.049183 -0.639771 2 6 0 -1.617448 -1.550858 -0.800842 3 6 0 -0.539736 -0.668256 -0.940807 4 6 0 -0.754313 0.716241 -0.923124 5 6 0 -2.051446 1.216801 -0.733362 6 6 0 -3.124300 0.334340 -0.595629 7 1 0 1.325336 -0.967319 -2.033437 8 1 0 -3.749301 -1.734705 -0.537351 9 1 0 -1.449488 -2.626500 -0.812890 10 6 0 0.882257 -1.151647 -1.037875 11 6 0 0.410714 1.619220 -1.112231 12 1 0 -2.223331 2.290953 -0.684252 13 1 0 -4.129360 0.726568 -0.447168 14 1 0 0.139514 2.680950 -0.956975 15 8 0 1.666822 -0.522023 -0.024262 16 16 0 1.783084 1.185388 0.005427 17 8 0 1.427292 1.491383 1.379664 18 1 0 0.990336 -2.232793 -0.797343 19 1 0 0.777236 1.567294 -2.156575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396625 0.000000 3 C 2.420330 1.400014 0.000000 4 C 2.801383 2.428928 1.401138 0.000000 5 C 2.425294 2.802292 2.425229 1.403255 0.000000 6 C 1.400585 2.422125 2.793621 2.422797 1.395967 7 H 4.460318 3.243422 2.182149 2.896914 4.226491 8 H 1.087841 2.155928 3.406082 3.889204 3.410648 9 H 2.157205 1.088743 2.163038 3.416042 3.890969 10 C 3.815336 2.542454 1.505043 2.486068 3.782709 11 C 4.286782 3.776214 2.482999 1.486075 2.523433 12 H 3.410454 3.891041 3.414269 2.166747 1.088926 13 H 2.162200 3.409026 3.882604 3.408458 2.154057 14 H 4.829011 4.584701 3.417429 2.158738 2.644625 15 O 4.648871 3.528173 2.393812 2.864113 4.165555 16 S 5.238586 4.438550 3.118790 2.742387 3.905178 17 O 5.417770 4.824964 3.730660 3.265437 4.079447 18 H 4.079848 2.695475 2.193053 3.428764 4.599590 19 H 4.769566 4.158773 2.865343 2.142739 3.185878 6 7 8 9 10 6 C 0.000000 7 H 4.853954 0.000000 8 H 2.162167 5.345942 0.000000 9 H 3.408632 3.455758 2.482007 0.000000 10 C 4.296073 1.105187 4.694870 2.768184 0.000000 11 C 3.796593 2.894017 5.374478 4.645007 2.811688 12 H 2.155907 5.002967 4.307677 4.979631 4.649863 13 H 1.089049 5.927834 2.492076 4.307961 5.384508 14 H 4.036042 3.984320 5.898896 5.542086 3.904743 15 O 4.900477 2.086069 5.573889 3.842154 1.428069 16 S 5.016769 3.000108 6.279238 5.064549 2.713246 17 O 5.094853 4.207715 6.393723 5.480887 3.623143 18 H 4.853977 1.800439 4.772823 2.471435 1.112840 19 H 4.379350 2.596120 5.832205 4.934744 2.941966 11 12 13 14 15 11 C 0.000000 12 H 2.751833 0.000000 13 H 4.674548 2.477186 0.000000 14 H 1.106763 2.410293 4.722583 0.000000 15 O 2.710425 4.845793 5.944203 3.669013 0.000000 16 S 1.822298 4.212991 5.947466 2.421621 1.711622 17 O 2.694312 4.269205 5.899037 2.921186 2.466208 18 H 3.908084 5.550201 5.923827 4.989414 1.995500 19 H 1.108011 3.419769 5.263418 1.756689 3.115023 16 17 18 19 16 S 0.000000 17 O 1.452153 0.000000 18 H 3.599562 4.335870 0.000000 19 H 2.414920 3.596293 4.041484 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011703 0.335331 -0.449353 2 6 0 -1.990539 1.255423 -0.201937 3 6 0 -0.745964 0.808720 0.257983 4 6 0 -0.522108 -0.557445 0.474017 5 6 0 -1.541381 -1.481575 0.197994 6 6 0 -2.781830 -1.033089 -0.259030 7 1 0 0.684780 1.854633 1.531095 8 1 0 -3.980894 0.682675 -0.800664 9 1 0 -2.162957 2.317012 -0.371238 10 6 0 0.413262 1.745932 0.465308 11 6 0 0.800285 -0.987543 0.998146 12 1 0 -1.365728 -2.548045 0.330459 13 1 0 -3.569983 -1.753414 -0.473451 14 1 0 0.900655 -2.089672 1.010838 15 8 0 1.536535 1.283307 -0.285436 16 16 0 2.169131 -0.275868 0.028326 17 8 0 2.202892 -0.863994 -1.298971 18 1 0 0.233443 2.758897 0.041068 19 1 0 0.919059 -0.677226 2.055163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0165299 0.7660641 0.6379855 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7445140596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006440 -0.000889 0.000019 Ang= 0.75 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) = -0.719236234017E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235058 0.000301872 -0.000125876 2 6 0.000006442 -0.000092113 -0.000426844 3 6 0.002401347 -0.006449063 -0.000426265 4 6 -0.001134362 0.006277788 -0.000214460 5 6 -0.000844202 0.000823960 -0.000111553 6 6 0.000100619 -0.000189702 0.000099666 7 1 0.000260147 0.000628089 0.000305665 8 1 -0.000332479 0.000102618 0.000122277 9 1 0.000220273 -0.000018318 0.000193101 10 6 -0.003920216 -0.002703358 0.003086438 11 6 -0.002730622 0.004327475 -0.003419104 12 1 0.000242905 -0.000377593 -0.000283212 13 1 -0.000194077 -0.000331558 -0.000089488 14 1 0.000010078 0.000317681 0.000801066 15 8 0.006858131 -0.003296973 -0.007601434 16 16 0.000128150 -0.008072807 0.001901949 17 8 -0.001616580 0.007468412 0.005508999 18 1 0.000035446 0.001507033 0.000419542 19 1 0.000273943 -0.000223443 0.000259533 ------------------------------------------------------------------- Cartesian Forces: Max 0.008072807 RMS 0.002772038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007252357 RMS 0.001599463 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -7.44D-04 DEPred=-5.03D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 3.5231D+00 3.2140D-01 Trust test= 1.48D+00 RLast= 1.07D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00943 0.00983 0.01396 0.01669 0.01991 Eigenvalues --- 0.02074 0.02092 0.02114 0.02118 0.02120 Eigenvalues --- 0.02133 0.04087 0.06481 0.06603 0.06927 Eigenvalues --- 0.08353 0.09953 0.10178 0.11090 0.11490 Eigenvalues --- 0.12500 0.15999 0.15999 0.16026 0.16091 Eigenvalues --- 0.17862 0.21013 0.22000 0.22823 0.23473 Eigenvalues --- 0.24855 0.27354 0.29343 0.31413 0.32782 Eigenvalues --- 0.32876 0.32964 0.33381 0.34903 0.34918 Eigenvalues --- 0.35005 0.35040 0.36539 0.40096 0.42752 Eigenvalues --- 0.44020 0.46080 0.46684 0.53537 0.65325 Eigenvalues --- 0.80792 RFO step: Lambda=-6.93534637D-04 EMin= 9.42963450D-03 Quartic linear search produced a step of 0.94132. Iteration 1 RMS(Cart)= 0.01463174 RMS(Int)= 0.00032966 Iteration 2 RMS(Cart)= 0.00029403 RMS(Int)= 0.00009663 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63924 0.00042 -0.00176 0.00019 -0.00157 2.63767 R2 2.64672 0.00025 0.00198 -0.00120 0.00078 2.64750 R3 2.05572 0.00020 -0.00013 0.00040 0.00027 2.05599 R4 2.64564 -0.00037 0.00360 -0.00157 0.00203 2.64767 R5 2.05743 0.00005 -0.00066 0.00005 -0.00061 2.05682 R6 2.64777 0.00725 -0.00277 -0.00136 -0.00414 2.64362 R7 2.84412 -0.00026 0.01179 -0.00823 0.00351 2.84763 R8 2.65177 0.00038 0.00150 -0.00043 0.00108 2.65284 R9 2.80827 0.00055 0.00230 0.00028 0.00262 2.81089 R10 2.63800 0.00047 -0.00185 0.00075 -0.00110 2.63689 R11 2.05777 -0.00042 0.00037 -0.00030 0.00007 2.05784 R12 2.05800 0.00005 -0.00052 0.00026 -0.00026 2.05775 R13 2.08850 -0.00007 0.00353 0.00025 0.00378 2.09228 R14 2.69866 -0.00061 0.00018 0.00037 0.00063 2.69929 R15 2.10296 -0.00137 0.00288 -0.00011 0.00277 2.10574 R16 2.09148 0.00041 -0.00084 -0.00026 -0.00110 2.09038 R17 3.44364 0.00419 0.00568 0.00805 0.01368 3.45733 R18 2.09384 -0.00014 -0.00192 -0.00058 -0.00250 2.09134 R19 3.23450 0.00254 -0.00469 0.00131 -0.00336 3.23114 R20 2.74417 0.00718 -0.00038 0.00755 0.00716 2.75133 A1 2.09392 0.00093 0.00154 -0.00051 0.00102 2.09494 A2 2.09241 -0.00016 -0.00092 0.00101 0.00009 2.09250 A3 2.09679 -0.00077 -0.00063 -0.00047 -0.00109 2.09570 A4 2.09207 -0.00007 -0.00135 0.00100 -0.00035 2.09171 A5 2.09327 0.00023 0.00117 0.00005 0.00123 2.09450 A6 2.09784 -0.00016 0.00019 -0.00106 -0.00087 2.09697 A7 2.09877 -0.00077 -0.00142 0.00002 -0.00138 2.09739 A8 2.13090 0.00016 0.01047 -0.00223 0.00823 2.13913 A9 2.05203 0.00063 -0.00933 0.00287 -0.00651 2.04552 A10 2.08949 -0.00041 0.00323 -0.00053 0.00267 2.09216 A11 2.07002 -0.00082 -0.00276 0.00123 -0.00148 2.06854 A12 2.12367 0.00123 -0.00041 -0.00071 -0.00119 2.12248 A13 2.09239 -0.00041 -0.00230 0.00083 -0.00145 2.09094 A14 2.09889 -0.00001 0.00126 -0.00118 0.00007 2.09895 A15 2.09187 0.00043 0.00102 0.00035 0.00136 2.09323 A16 2.09928 0.00075 0.00016 -0.00072 -0.00056 2.09872 A17 2.09520 -0.00076 0.00037 -0.00065 -0.00029 2.09492 A18 2.08868 0.00001 -0.00055 0.00139 0.00084 2.08952 A19 1.96418 -0.00113 -0.00389 -0.00502 -0.00892 1.95526 A20 1.90889 0.00117 0.00585 0.00991 0.01571 1.92460 A21 1.97127 0.00101 -0.00645 -0.00230 -0.00885 1.96242 A22 1.92366 -0.00069 -0.00106 -0.00625 -0.00725 1.91641 A23 1.89421 0.00049 0.00058 0.00190 0.00239 1.89659 A24 1.79422 -0.00086 0.00587 0.00218 0.00811 1.80232 A25 1.95298 0.00105 -0.00258 -0.00008 -0.00282 1.95016 A26 1.94733 -0.00113 -0.00081 -0.00198 -0.00288 1.94445 A27 1.92922 -0.00017 -0.00064 0.00217 0.00165 1.93086 A28 1.90380 0.00029 -0.00543 -0.00418 -0.00952 1.89428 A29 1.83199 0.00022 0.00574 0.00392 0.00968 1.84167 A30 1.89421 -0.00020 0.00426 0.00045 0.00462 1.89883 A31 2.08224 0.00015 -0.01523 0.00837 -0.00703 2.07521 A32 1.74740 0.00117 0.00403 -0.00202 0.00186 1.74927 A33 1.92382 -0.00193 -0.02976 -0.00160 -0.03149 1.89233 A34 1.78234 0.00523 0.03230 0.01672 0.04962 1.83196 D1 -0.01907 0.00007 -0.00133 0.00366 0.00231 -0.01676 D2 3.11790 -0.00003 0.00154 0.00293 0.00444 3.12234 D3 3.13479 0.00006 0.00011 0.00079 0.00091 3.13570 D4 -0.01142 -0.00003 0.00298 0.00007 0.00303 -0.00839 D5 0.01784 -0.00002 0.00219 -0.00161 0.00059 0.01843 D6 -3.11708 -0.00010 0.00531 -0.00419 0.00114 -3.11595 D7 -3.13605 -0.00001 0.00074 0.00127 0.00200 -3.13405 D8 0.01221 -0.00009 0.00387 -0.00131 0.00255 0.01476 D9 -0.00269 -0.00004 -0.00256 -0.00227 -0.00484 -0.00753 D10 3.07906 0.00017 -0.00879 0.01120 0.00233 3.08139 D11 -3.13965 0.00006 -0.00544 -0.00155 -0.00697 3.13656 D12 -0.05790 0.00027 -0.01168 0.01192 0.00019 -0.05771 D13 0.02565 -0.00002 0.00561 -0.00120 0.00448 0.03013 D14 -3.11258 0.00010 -0.00338 -0.00035 -0.00373 -3.11631 D15 -3.05874 -0.00021 0.01099 -0.01390 -0.00280 -3.06155 D16 0.08620 -0.00010 0.00199 -0.01306 -0.01100 0.07520 D17 1.96450 0.00052 0.02092 -0.01156 0.00945 1.97395 D18 -2.17444 -0.00029 0.02112 -0.01587 0.00527 -2.16916 D19 -0.18788 -0.00004 0.02828 -0.00839 0.01984 -0.16804 D20 -1.23541 0.00069 0.01506 0.00148 0.01656 -1.21885 D21 0.90884 -0.00012 0.01526 -0.00283 0.01239 0.92122 D22 2.89540 0.00013 0.02242 0.00465 0.02696 2.92235 D23 -0.02686 0.00005 -0.00475 0.00324 -0.00156 -0.02842 D24 3.10523 0.00018 -0.00777 0.00394 -0.00386 3.10137 D25 3.11127 -0.00007 0.00451 0.00238 0.00690 3.11817 D26 -0.03982 0.00006 0.00149 0.00308 0.00460 -0.03522 D27 -3.02071 0.00041 0.00463 0.01069 0.01541 -3.00529 D28 -0.88212 0.00073 -0.00493 0.00375 -0.00098 -0.88310 D29 1.22741 -0.00040 -0.00051 0.00448 0.00407 1.23148 D30 0.12431 0.00053 -0.00458 0.01155 0.00705 0.13136 D31 2.26290 0.00085 -0.01413 0.00461 -0.00934 2.25356 D32 -1.91076 -0.00028 -0.00971 0.00534 -0.00429 -1.91505 D33 0.00522 0.00000 0.00085 -0.00186 -0.00100 0.00422 D34 3.14017 0.00007 -0.00226 0.00070 -0.00155 3.13862 D35 -3.12692 -0.00013 0.00386 -0.00255 0.00130 -3.12561 D36 0.00804 -0.00006 0.00075 0.00001 0.00075 0.00879 D37 -1.03545 0.00236 -0.01621 0.03446 0.01832 -1.01713 D38 1.13272 0.00128 -0.01783 0.03068 0.01285 1.14558 D39 -3.13409 0.00110 -0.01459 0.03131 0.01664 -3.11745 D40 0.66257 0.00157 0.00304 0.01998 0.02304 0.68561 D41 -1.20565 -0.00416 -0.02592 0.00284 -0.02287 -1.22852 D42 2.82911 0.00234 -0.00472 0.01553 0.01085 2.83995 D43 0.96088 -0.00338 -0.03368 -0.00161 -0.03507 0.92582 D44 -1.46727 0.00265 0.00149 0.01822 0.01971 -1.44756 D45 2.94769 -0.00308 -0.02747 0.00108 -0.02621 2.92149 D46 0.25785 -0.00266 0.00504 -0.03990 -0.03490 0.22295 D47 2.23747 -0.00284 -0.01615 -0.03742 -0.05328 2.18419 Item Value Threshold Converged? Maximum Force 0.007252 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.074366 0.001800 NO RMS Displacement 0.014586 0.001200 NO Predicted change in Energy=-5.749588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911525 -1.048338 -0.634522 2 6 0 -1.620445 -1.553346 -0.796746 3 6 0 -0.539965 -0.672723 -0.938563 4 6 0 -0.753496 0.709782 -0.926945 5 6 0 -2.049100 1.215574 -0.736404 6 6 0 -3.122906 0.336016 -0.593520 7 1 0 1.320511 -0.946749 -2.039322 8 1 0 -3.751778 -1.731513 -0.529847 9 1 0 -1.454447 -2.628946 -0.810537 10 6 0 0.886144 -1.148585 -1.041099 11 6 0 0.415493 1.610528 -1.113122 12 1 0 -2.217091 2.290448 -0.688800 13 1 0 -4.126920 0.729754 -0.443000 14 1 0 0.146323 2.670590 -0.947441 15 8 0 1.687132 -0.532861 -0.031329 16 16 0 1.782665 1.173499 0.021363 17 8 0 1.387939 1.530453 1.376554 18 1 0 0.988511 -2.236105 -0.820864 19 1 0 0.785955 1.558378 -2.154657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395792 0.000000 3 C 2.420294 1.401088 0.000000 4 C 2.798854 2.426994 1.398946 0.000000 5 C 2.424758 2.802554 2.425701 1.403824 0.000000 6 C 1.400998 2.422473 2.794314 2.421771 1.395385 7 H 4.460259 3.249797 2.179020 2.878016 4.210405 8 H 1.087986 2.155356 3.406440 3.886812 3.409854 9 H 2.156938 1.088421 2.163210 3.413501 3.890944 10 C 3.820686 2.550790 1.506899 2.480922 3.781236 11 C 4.285752 3.775611 2.481251 1.487461 2.524306 12 H 3.410670 3.891323 3.414017 2.167332 1.088963 13 H 2.162285 3.408827 3.883139 3.408019 2.153937 14 H 4.824808 4.581028 3.413035 2.157513 2.642251 15 O 4.666605 3.545042 2.408858 2.881484 4.184923 16 S 5.234707 4.436908 3.118430 2.747077 3.906201 17 O 5.401850 4.825291 3.732368 3.250439 4.046848 18 H 4.081151 2.696923 2.189579 3.424046 4.598728 19 H 4.772539 4.161432 2.866140 2.144132 3.188494 6 7 8 9 10 6 C 0.000000 7 H 4.845593 0.000000 8 H 2.161992 5.349999 0.000000 9 H 3.409083 3.469884 2.482318 0.000000 10 C 4.298470 1.107186 4.702288 2.779028 0.000000 11 C 3.796661 2.866455 5.373602 4.643423 2.799893 12 H 2.156243 4.981764 4.307749 4.979647 4.645549 13 H 1.088913 5.918902 2.491207 4.307907 5.386714 14 H 4.032785 3.956774 5.894751 5.537715 3.891298 15 O 4.920108 2.082726 5.591693 3.856198 1.428402 16 S 5.014388 2.992567 6.274791 5.062563 2.706409 17 O 5.065135 4.220105 6.378988 5.492098 3.643363 18 H 4.855022 1.804800 4.775945 2.474364 1.114308 19 H 4.382979 2.564120 5.835616 4.935559 2.928770 11 12 13 14 15 11 C 0.000000 12 H 2.751880 0.000000 13 H 4.675291 2.478634 0.000000 14 H 1.106180 2.407723 4.720372 0.000000 15 O 2.716883 4.862746 5.963796 3.670892 0.000000 16 S 1.829538 4.213070 5.944387 2.420222 1.709844 17 O 2.674051 4.223686 5.862215 2.870971 2.515734 18 H 3.900044 5.548243 5.925094 4.980055 2.003116 19 H 1.106687 3.420957 5.268086 1.761680 3.113506 16 17 18 19 16 S 0.000000 17 O 1.455942 0.000000 18 H 3.600753 4.378944 0.000000 19 H 2.424176 3.582264 4.027174 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010274 0.328996 -0.454901 2 6 0 -1.992594 1.253943 -0.216079 3 6 0 -0.746324 0.814709 0.249679 4 6 0 -0.523157 -0.546281 0.484098 5 6 0 -1.539204 -1.477521 0.217336 6 6 0 -2.778720 -1.037202 -0.248301 7 1 0 0.686152 1.848920 1.525042 8 1 0 -3.980067 0.669834 -0.811333 9 1 0 -2.167284 2.313441 -0.393869 10 6 0 0.417875 1.749065 0.455501 11 6 0 0.802918 -0.968352 1.009380 12 1 0 -1.359892 -2.541845 0.361913 13 1 0 -3.564987 -1.760924 -0.457446 14 1 0 0.906840 -2.069565 1.022221 15 8 0 1.551443 1.298521 -0.287713 16 16 0 2.169130 -0.266828 0.015127 17 8 0 2.178240 -0.925103 -1.283472 18 1 0 0.226645 2.764934 0.039420 19 1 0 0.925922 -0.647024 2.061223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053084 0.7676508 0.6376620 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6142410778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006091 -0.000752 0.000574 Ang= 0.71 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) = -0.727657694695E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090690 0.000082641 -0.000225251 2 6 0.001279897 -0.000052846 -0.000577909 3 6 0.003805440 -0.007064209 0.000002543 4 6 -0.000244520 0.008593666 0.000396451 5 6 -0.000832070 0.000727770 -0.000056283 6 6 0.000157790 -0.000037432 0.000097321 7 1 0.000226830 0.000036432 0.000899983 8 1 -0.000299660 0.000091457 0.000154560 9 1 0.000245190 -0.000170197 0.000347636 10 6 -0.005583034 -0.004772524 0.001588072 11 6 -0.002155975 0.003055278 -0.002503777 12 1 0.000230798 -0.000405161 -0.000362298 13 1 -0.000269301 -0.000291381 -0.000110593 14 1 0.000063956 0.000644584 0.000294908 15 8 0.004679019 -0.001423250 -0.006359088 16 16 -0.002227081 -0.005483323 0.003328266 17 8 -0.000176093 0.003900366 0.002166772 18 1 0.000848859 0.002570704 0.000710048 19 1 0.000340645 -0.000002573 0.000208639 ------------------------------------------------------------------- Cartesian Forces: Max 0.008593666 RMS 0.002509936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008785452 RMS 0.001386883 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -8.42D-04 DEPred=-5.75D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 3.5231D+00 3.7330D-01 Trust test= 1.46D+00 RLast= 1.24D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00927 0.01003 0.01371 0.01692 0.01776 Eigenvalues --- 0.02085 0.02091 0.02115 0.02117 0.02121 Eigenvalues --- 0.02135 0.03782 0.05656 0.06504 0.06920 Eigenvalues --- 0.07519 0.09919 0.10084 0.11199 0.11411 Eigenvalues --- 0.12474 0.15998 0.15999 0.16024 0.16079 Eigenvalues --- 0.17597 0.21942 0.22011 0.22803 0.23667 Eigenvalues --- 0.24812 0.26758 0.29462 0.31414 0.32796 Eigenvalues --- 0.32857 0.32970 0.33880 0.34906 0.34911 Eigenvalues --- 0.35007 0.35041 0.36508 0.40739 0.42703 Eigenvalues --- 0.44111 0.46044 0.46747 0.54153 0.68356 Eigenvalues --- 0.70978 RFO step: Lambda=-7.52035556D-04 EMin= 9.26794909D-03 Quartic linear search produced a step of 0.90948. Iteration 1 RMS(Cart)= 0.02030743 RMS(Int)= 0.00059367 Iteration 2 RMS(Cart)= 0.00055218 RMS(Int)= 0.00026710 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00026710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63767 0.00065 -0.00143 0.00064 -0.00079 2.63688 R2 2.64750 0.00057 0.00071 0.00087 0.00161 2.64911 R3 2.05599 0.00019 0.00025 0.00030 0.00055 2.05655 R4 2.64767 -0.00120 0.00185 0.00112 0.00294 2.65061 R5 2.05682 0.00020 -0.00055 0.00053 -0.00002 2.05680 R6 2.64362 0.00879 -0.00377 0.00696 0.00318 2.64681 R7 2.84763 -0.00231 0.00319 0.00193 0.00498 2.85260 R8 2.65284 0.00036 0.00098 0.00105 0.00202 2.65487 R9 2.81089 -0.00033 0.00238 -0.00184 0.00070 2.81160 R10 2.63689 0.00062 -0.00100 0.00033 -0.00065 2.63625 R11 2.05784 -0.00045 0.00006 -0.00021 -0.00015 2.05769 R12 2.05775 0.00013 -0.00023 0.00017 -0.00006 2.05769 R13 2.09228 -0.00072 0.00343 0.00114 0.00458 2.09685 R14 2.69929 -0.00117 0.00057 -0.00100 -0.00045 2.69884 R15 2.10574 -0.00229 0.00252 -0.00138 0.00114 2.10688 R16 2.09038 0.00065 -0.00100 0.00064 -0.00037 2.09001 R17 3.45733 0.00261 0.01244 0.00128 0.01375 3.47108 R18 2.09134 -0.00008 -0.00228 -0.00099 -0.00326 2.08807 R19 3.23114 0.00145 -0.00306 -0.00824 -0.01133 3.21981 R20 2.75133 0.00302 0.00651 -0.00392 0.00259 2.75392 A1 2.09494 0.00089 0.00092 0.00053 0.00145 2.09639 A2 2.09250 -0.00016 0.00008 0.00000 0.00009 2.09259 A3 2.09570 -0.00072 -0.00100 -0.00054 -0.00154 2.09416 A4 2.09171 -0.00014 -0.00032 0.00063 0.00025 2.09197 A5 2.09450 0.00024 0.00111 -0.00035 0.00079 2.09529 A6 2.09697 -0.00011 -0.00079 -0.00028 -0.00104 2.09593 A7 2.09739 -0.00036 -0.00126 -0.00139 -0.00256 2.09483 A8 2.13913 -0.00107 0.00749 -0.00388 0.00384 2.14298 A9 2.04552 0.00143 -0.00592 0.00563 -0.00073 2.04480 A10 2.09216 -0.00097 0.00242 -0.00040 0.00197 2.09413 A11 2.06854 -0.00031 -0.00134 0.00160 0.00016 2.06870 A12 2.12248 0.00128 -0.00109 -0.00122 -0.00224 2.12023 A13 2.09094 -0.00033 -0.00132 0.00029 -0.00104 2.08990 A14 2.09895 -0.00005 0.00006 -0.00035 -0.00028 2.09868 A15 2.09323 0.00038 0.00123 0.00006 0.00130 2.09453 A16 2.09872 0.00091 -0.00051 0.00052 0.00003 2.09875 A17 2.09492 -0.00083 -0.00026 -0.00066 -0.00093 2.09399 A18 2.08952 -0.00008 0.00077 0.00012 0.00088 2.09040 A19 1.95526 -0.00050 -0.00811 -0.00123 -0.00922 1.94604 A20 1.92460 -0.00054 0.01429 0.00952 0.02318 1.94778 A21 1.96242 0.00221 -0.00805 0.00274 -0.00528 1.95714 A22 1.91641 -0.00034 -0.00659 -0.00668 -0.01313 1.90329 A23 1.89659 0.00005 0.00217 0.00061 0.00264 1.89924 A24 1.80232 -0.00093 0.00737 -0.00556 0.00216 1.80448 A25 1.95016 0.00112 -0.00257 0.00070 -0.00205 1.94811 A26 1.94445 -0.00260 -0.00262 -0.00361 -0.00671 1.93774 A27 1.93086 0.00075 0.00150 0.00347 0.00524 1.93611 A28 1.89428 0.00111 -0.00865 -0.00155 -0.00993 1.88435 A29 1.84167 -0.00022 0.00881 0.00319 0.01197 1.85364 A30 1.89883 -0.00004 0.00420 -0.00199 0.00214 1.90097 A31 2.07521 0.00115 -0.00639 0.01487 0.00700 2.08221 A32 1.74927 0.00195 0.00170 0.00391 0.00446 1.75373 A33 1.89233 -0.00014 -0.02864 0.00120 -0.02760 1.86473 A34 1.83196 0.00271 0.04513 0.01152 0.05754 1.88950 D1 -0.01676 -0.00002 0.00210 -0.00010 0.00196 -0.01480 D2 3.12234 -0.00008 0.00404 0.00062 0.00461 3.12695 D3 3.13570 0.00001 0.00082 0.00051 0.00132 3.13702 D4 -0.00839 -0.00004 0.00276 0.00123 0.00397 -0.00442 D5 0.01843 -0.00009 0.00054 -0.00361 -0.00307 0.01536 D6 -3.11595 -0.00008 0.00104 -0.00152 -0.00045 -3.11640 D7 -3.13405 -0.00012 0.00182 -0.00422 -0.00242 -3.13647 D8 0.01476 -0.00011 0.00232 -0.00212 0.00020 0.01496 D9 -0.00753 0.00018 -0.00440 0.00570 0.00133 -0.00620 D10 3.08139 0.00026 0.00212 0.01426 0.01626 3.09765 D11 3.13656 0.00023 -0.00634 0.00498 -0.00132 3.13524 D12 -0.05771 0.00032 0.00017 0.01354 0.01361 -0.04410 D13 0.03013 -0.00020 0.00407 -0.00757 -0.00347 0.02666 D14 -3.11631 -0.00031 -0.00339 -0.01155 -0.01509 -3.13140 D15 -3.06155 -0.00021 -0.00255 -0.01541 -0.01772 -3.07927 D16 0.07520 -0.00032 -0.01001 -0.01939 -0.02933 0.04587 D17 1.97395 0.00060 0.00859 -0.01656 -0.00783 1.96612 D18 -2.16916 -0.00057 0.00480 -0.01918 -0.01466 -2.18383 D19 -0.16804 -0.00074 0.01805 -0.01848 -0.00058 -0.16862 D20 -1.21885 0.00063 0.01506 -0.00843 0.00664 -1.21221 D21 0.92122 -0.00054 0.01127 -0.01105 -0.00019 0.92104 D22 2.92235 -0.00070 0.02452 -0.01035 0.01389 2.93624 D23 -0.02842 0.00008 -0.00142 0.00383 0.00234 -0.02608 D24 3.10137 0.00020 -0.00351 0.00429 0.00072 3.10209 D25 3.11817 0.00019 0.00627 0.00792 0.01430 3.13247 D26 -0.03522 0.00032 0.00418 0.00838 0.01267 -0.02255 D27 -3.00529 0.00073 0.01402 0.01452 0.02882 -2.97648 D28 -0.88310 0.00110 -0.00089 0.01046 0.01001 -0.87309 D29 1.23148 -0.00019 0.00370 0.00787 0.01175 1.24323 D30 0.13136 0.00061 0.00642 0.01047 0.01703 0.14840 D31 2.25356 0.00098 -0.00850 0.00641 -0.00177 2.25178 D32 -1.91505 -0.00030 -0.00390 0.00382 -0.00003 -1.91508 D33 0.00422 0.00011 -0.00091 0.00176 0.00090 0.00512 D34 3.13862 0.00010 -0.00141 -0.00033 -0.00172 3.13690 D35 -3.12561 -0.00002 0.00119 0.00131 0.00253 -3.12308 D36 0.00879 -0.00002 0.00068 -0.00078 -0.00009 0.00870 D37 -1.01713 0.00266 0.01667 0.05603 0.07299 -0.94414 D38 1.14558 0.00142 0.01169 0.05637 0.06792 1.21350 D39 -3.11745 0.00085 0.01514 0.05130 0.06636 -3.05109 D40 0.68561 0.00126 0.02095 0.02794 0.04890 0.73451 D41 -1.22852 -0.00248 -0.02080 0.01327 -0.00724 -1.23576 D42 2.83995 0.00173 0.00986 0.02537 0.03527 2.87522 D43 0.92582 -0.00202 -0.03189 0.01070 -0.02087 0.90495 D44 -1.44756 0.00203 0.01792 0.02727 0.04524 -1.40232 D45 2.92149 -0.00171 -0.02383 0.01260 -0.01090 2.91059 D46 0.22295 -0.00243 -0.03174 -0.05622 -0.08797 0.13497 D47 2.18419 -0.00105 -0.04845 -0.04999 -0.09801 2.08618 Item Value Threshold Converged? Maximum Force 0.008785 0.000450 NO RMS Force 0.001387 0.000300 NO Maximum Displacement 0.100877 0.001800 NO RMS Displacement 0.020321 0.001200 NO Predicted change in Energy=-6.106379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910057 -1.046061 -0.623910 2 6 0 -1.619903 -1.553773 -0.781396 3 6 0 -0.537175 -0.674967 -0.932408 4 6 0 -0.752575 0.708999 -0.932456 5 6 0 -2.049202 1.217778 -0.749061 6 6 0 -3.122482 0.339369 -0.598689 7 1 0 1.303638 -0.947428 -2.061505 8 1 0 -3.751085 -1.727432 -0.510975 9 1 0 -1.454442 -2.629519 -0.787141 10 6 0 0.890666 -1.150064 -1.051742 11 6 0 0.418062 1.610311 -1.108221 12 1 0 -2.216220 2.293123 -0.711568 13 1 0 -4.127017 0.733183 -0.452126 14 1 0 0.149821 2.667309 -0.923805 15 8 0 1.731753 -0.538588 -0.072805 16 16 0 1.775008 1.160619 0.045192 17 8 0 1.334558 1.536849 1.382434 18 1 0 0.990677 -2.238955 -0.834161 19 1 0 0.798976 1.565104 -2.144462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395374 0.000000 3 C 2.421456 1.402642 0.000000 4 C 2.798244 2.428007 1.400629 0.000000 5 C 2.425222 2.804789 2.429470 1.404895 0.000000 6 C 1.401848 2.423864 2.797152 2.421670 1.395042 7 H 4.453272 3.248603 2.176623 2.871674 4.201447 8 H 1.088278 2.155277 3.408005 3.886503 3.409890 9 H 2.157034 1.088411 2.163967 3.414592 3.893184 10 C 3.826140 2.557152 1.509533 2.484067 3.786967 11 C 4.285703 3.777770 2.483120 1.487833 2.523979 12 H 3.411634 3.893467 3.417239 2.168063 1.088884 13 H 2.162456 3.409430 3.885939 3.408542 2.154139 14 H 4.820986 4.579273 3.412162 2.156240 2.639579 15 O 4.701876 3.572996 2.430134 2.909873 4.223477 16 S 5.221778 4.424545 3.109867 2.747441 3.906237 17 O 5.358507 4.791967 3.708640 3.224930 4.011845 18 H 4.084474 2.699516 2.188617 3.426226 4.604032 19 H 4.784056 4.175683 2.876160 2.146901 3.190596 6 7 8 9 10 6 C 0.000000 7 H 4.835929 0.000000 8 H 2.162060 5.344415 0.000000 9 H 3.410597 3.472814 2.482860 0.000000 10 C 4.304535 1.109607 4.708676 2.785378 0.000000 11 C 3.796099 2.869673 5.373920 4.646023 2.801110 12 H 2.156665 4.971207 4.308237 4.981809 4.650161 13 H 1.088881 5.908178 2.489863 4.308440 5.392894 14 H 4.029016 3.961310 5.890776 5.536129 3.890701 15 O 4.960943 2.074936 5.627330 3.877384 1.428162 16 S 5.007439 3.017320 6.260021 5.048492 2.706397 17 O 5.022350 4.246564 6.332794 5.462985 3.652637 18 H 4.860173 1.808966 4.780210 2.476562 1.114911 19 H 4.389724 2.564056 5.849114 4.951271 2.928239 11 12 13 14 15 11 C 0.000000 12 H 2.750093 0.000000 13 H 4.675206 2.480295 0.000000 14 H 1.105987 2.404831 4.717485 0.000000 15 O 2.723167 4.900316 6.007201 3.674845 0.000000 16 S 1.836814 4.217245 5.938344 2.418740 1.703848 17 O 2.654943 4.191040 5.817240 2.828476 2.565721 18 H 3.901263 5.553283 5.930459 4.978605 2.005020 19 H 1.104959 3.416813 5.274609 1.768124 3.096345 16 17 18 19 16 S 0.000000 17 O 1.457314 0.000000 18 H 3.597992 4.391839 0.000000 19 H 2.431220 3.567442 4.027966 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003103 0.335013 -0.464993 2 6 0 -1.981639 1.258610 -0.239938 3 6 0 -0.737675 0.821378 0.238376 4 6 0 -0.524668 -0.538715 0.496320 5 6 0 -1.546745 -1.469403 0.245503 6 6 0 -2.781897 -1.029319 -0.230805 7 1 0 0.676587 1.856412 1.529212 8 1 0 -3.969860 0.674136 -0.832043 9 1 0 -2.150185 2.316031 -0.435107 10 6 0 0.429616 1.754315 0.452268 11 6 0 0.803217 -0.964049 1.015414 12 1 0 -1.373510 -2.531816 0.409630 13 1 0 -3.572951 -1.750708 -0.429533 14 1 0 0.905448 -2.065294 1.019480 15 8 0 1.590912 1.313548 -0.252547 16 16 0 2.163003 -0.272599 -0.007701 17 8 0 2.128189 -0.972883 -1.285258 18 1 0 0.240091 2.768224 0.029069 19 1 0 0.940878 -0.637701 2.062067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9869855 0.7706676 0.6384018 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4546309829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003668 -0.001217 0.002973 Ang= 0.56 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) = -0.736805741321E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238126 0.000453203 -0.000217248 2 6 0.002820781 0.000717633 -0.000909166 3 6 0.004684727 -0.005290487 0.000346676 4 6 0.000298484 0.007304168 0.001056527 5 6 -0.000112258 -0.000112591 -0.000083386 6 6 0.000415100 -0.000513431 0.000198394 7 1 -0.000057648 -0.000364047 0.001507617 8 1 -0.000175888 0.000130628 0.000118504 9 1 0.000238710 -0.000142246 0.000438478 10 6 -0.007671824 -0.005685783 0.000113841 11 6 -0.001437238 0.001532350 -0.001298551 12 1 0.000222143 -0.000419409 -0.000399227 13 1 -0.000276271 -0.000253288 -0.000188188 14 1 0.000141630 0.000772960 -0.000397754 15 8 0.002158403 0.000489991 -0.004612093 16 16 -0.002835493 -0.002697963 0.002655239 17 8 0.000440011 0.000901983 0.001054654 18 1 0.001118006 0.002989209 0.000659100 19 1 0.000266751 0.000187119 -0.000043416 ------------------------------------------------------------------- Cartesian Forces: Max 0.007671824 RMS 0.002206405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006591591 RMS 0.001299276 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -9.15D-04 DEPred=-6.11D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 3.5231D+00 6.5665D-01 Trust test= 1.50D+00 RLast= 2.19D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00617 0.00945 0.01337 0.01541 0.01727 Eigenvalues --- 0.02078 0.02090 0.02108 0.02117 0.02119 Eigenvalues --- 0.02132 0.03923 0.05612 0.06445 0.06910 Eigenvalues --- 0.07346 0.09827 0.10435 0.11346 0.11508 Eigenvalues --- 0.12589 0.15998 0.15999 0.16025 0.16077 Eigenvalues --- 0.17349 0.21999 0.22271 0.22828 0.23988 Eigenvalues --- 0.24831 0.26569 0.29575 0.31409 0.32803 Eigenvalues --- 0.32844 0.32980 0.34557 0.34903 0.34942 Eigenvalues --- 0.35011 0.35043 0.36468 0.40936 0.42549 Eigenvalues --- 0.44151 0.46032 0.46653 0.54882 0.59599 Eigenvalues --- 0.73628 RFO step: Lambda=-8.78062526D-04 EMin= 6.17084153D-03 Quartic linear search produced a step of 1.06485. Iteration 1 RMS(Cart)= 0.03660636 RMS(Int)= 0.00205613 Iteration 2 RMS(Cart)= 0.00197679 RMS(Int)= 0.00100590 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00100590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63688 0.00032 -0.00084 0.00008 -0.00066 2.63621 R2 2.64911 -0.00026 0.00171 -0.00266 -0.00072 2.64839 R3 2.05655 0.00007 0.00059 -0.00004 0.00055 2.05710 R4 2.65061 -0.00284 0.00313 -0.00266 0.00034 2.65095 R5 2.05680 0.00017 -0.00002 0.00036 0.00034 2.05714 R6 2.64681 0.00659 0.00339 0.00180 0.00537 2.65218 R7 2.85260 -0.00544 0.00530 -0.00829 -0.00311 2.84949 R8 2.65487 -0.00050 0.00216 -0.00211 -0.00005 2.65481 R9 2.81160 -0.00091 0.00075 -0.00272 -0.00145 2.81014 R10 2.63625 0.00039 -0.00069 0.00010 -0.00046 2.63578 R11 2.05769 -0.00046 -0.00016 -0.00063 -0.00079 2.05690 R12 2.05769 0.00014 -0.00007 0.00010 0.00003 2.05772 R13 2.09685 -0.00146 0.00487 -0.00093 0.00394 2.10079 R14 2.69884 -0.00116 -0.00048 0.00047 -0.00054 2.69830 R15 2.10688 -0.00269 0.00121 -0.00223 -0.00101 2.10587 R16 2.09001 0.00064 -0.00039 0.00013 -0.00026 2.08976 R17 3.47108 0.00119 0.01464 0.00208 0.01694 3.48802 R18 2.08807 0.00013 -0.00348 0.00004 -0.00344 2.08463 R19 3.21981 0.00052 -0.01207 -0.00368 -0.01624 3.20357 R20 2.75392 0.00107 0.00276 0.00222 0.00498 2.75890 A1 2.09639 0.00046 0.00155 -0.00086 0.00076 2.09715 A2 2.09259 0.00000 0.00010 0.00084 0.00090 2.09349 A3 2.09416 -0.00046 -0.00164 0.00003 -0.00165 2.09251 A4 2.09197 -0.00005 0.00027 0.00133 0.00132 2.09329 A5 2.09529 0.00018 0.00084 -0.00096 0.00002 2.09531 A6 2.09593 -0.00014 -0.00111 -0.00038 -0.00134 2.09459 A7 2.09483 0.00036 -0.00273 -0.00005 -0.00256 2.09227 A8 2.14298 -0.00252 0.00409 -0.00886 -0.00361 2.13937 A9 2.04480 0.00216 -0.00077 0.00935 0.00673 2.05152 A10 2.09413 -0.00134 0.00210 -0.00172 0.00043 2.09456 A11 2.06870 0.00027 0.00017 0.00180 0.00084 2.06954 A12 2.12023 0.00108 -0.00239 -0.00005 -0.00148 2.11875 A13 2.08990 -0.00009 -0.00111 0.00163 0.00029 2.09019 A14 2.09868 -0.00017 -0.00030 -0.00124 -0.00142 2.09726 A15 2.09453 0.00025 0.00139 -0.00036 0.00114 2.09567 A16 2.09875 0.00066 0.00003 -0.00013 0.00001 2.09876 A17 2.09399 -0.00067 -0.00099 -0.00060 -0.00165 2.09234 A18 2.09040 0.00000 0.00093 0.00075 0.00163 2.09204 A19 1.94604 -0.00003 -0.00982 -0.00123 -0.01031 1.93573 A20 1.94778 -0.00187 0.02468 0.00823 0.02943 1.97721 A21 1.95714 0.00261 -0.00562 0.00379 -0.00103 1.95611 A22 1.90329 0.00005 -0.01398 -0.00832 -0.02149 1.88180 A23 1.89924 -0.00020 0.00281 0.00133 0.00382 1.90305 A24 1.80448 -0.00061 0.00230 -0.00439 -0.00072 1.80376 A25 1.94811 0.00112 -0.00218 0.00263 0.00074 1.94885 A26 1.93774 -0.00335 -0.00714 -0.00542 -0.01397 1.92377 A27 1.93611 0.00115 0.00558 0.00238 0.00813 1.94424 A28 1.88435 0.00146 -0.01057 0.00164 -0.00822 1.87614 A29 1.85364 -0.00063 0.01274 0.00035 0.01292 1.86656 A30 1.90097 0.00039 0.00227 -0.00140 0.00089 1.90185 A31 2.08221 0.00187 0.00745 0.02126 0.02231 2.10452 A32 1.75373 0.00148 0.00475 -0.00412 -0.00419 1.74954 A33 1.86473 0.00133 -0.02938 0.01232 -0.01648 1.84826 A34 1.88950 0.00041 0.06127 0.00177 0.06424 1.95374 D1 -0.01480 -0.00005 0.00209 0.00193 0.00387 -0.01093 D2 3.12695 -0.00006 0.00490 0.00022 0.00496 3.13190 D3 3.13702 -0.00004 0.00141 0.00053 0.00189 3.13891 D4 -0.00442 -0.00006 0.00423 -0.00118 0.00298 -0.00144 D5 0.01536 -0.00014 -0.00327 -0.00389 -0.00715 0.00821 D6 -3.11640 -0.00014 -0.00048 -0.00644 -0.00685 -3.12324 D7 -3.13647 -0.00014 -0.00258 -0.00249 -0.00516 3.14156 D8 0.01496 -0.00014 0.00021 -0.00504 -0.00485 0.01011 D9 -0.00620 0.00029 0.00141 0.00413 0.00568 -0.00052 D10 3.09765 0.00038 0.01731 0.01857 0.03545 3.13310 D11 3.13524 0.00031 -0.00141 0.00584 0.00459 3.13983 D12 -0.04410 0.00040 0.01449 0.02028 0.03437 -0.00973 D13 0.02666 -0.00035 -0.00370 -0.00827 -0.01196 0.01469 D14 -3.13140 -0.00048 -0.01606 -0.00644 -0.02276 3.12903 D15 -3.07927 -0.00034 -0.01887 -0.02153 -0.04006 -3.11932 D16 0.04587 -0.00047 -0.03124 -0.01971 -0.05086 -0.00499 D17 1.96612 0.00051 -0.00834 -0.02727 -0.03514 1.93097 D18 -2.18383 -0.00078 -0.01561 -0.03300 -0.04950 -2.23333 D19 -0.16862 -0.00109 -0.00062 -0.03084 -0.03187 -0.20049 D20 -1.21221 0.00056 0.00707 -0.01340 -0.00620 -1.21841 D21 0.92104 -0.00073 -0.00020 -0.01913 -0.02056 0.90047 D22 2.93624 -0.00104 0.01479 -0.01697 -0.00294 2.93331 D23 -0.02608 0.00017 0.00250 0.00628 0.00867 -0.01740 D24 3.10209 0.00027 0.00076 0.00885 0.00954 3.11162 D25 3.13247 0.00031 0.01523 0.00439 0.01976 -3.13095 D26 -0.02255 0.00041 0.01349 0.00695 0.02062 -0.00193 D27 -2.97648 0.00054 0.03069 0.00500 0.03615 -2.94033 D28 -0.87309 0.00086 0.01066 0.00514 0.01682 -0.85627 D29 1.24323 -0.00015 0.01251 0.00130 0.01393 1.25716 D30 0.14840 0.00039 0.01814 0.00683 0.02521 0.17361 D31 2.25178 0.00070 -0.00189 0.00698 0.00589 2.25767 D32 -1.91508 -0.00030 -0.00003 0.00314 0.00299 -1.91209 D33 0.00512 0.00011 0.00096 -0.00021 0.00086 0.00598 D34 3.13690 0.00011 -0.00183 0.00233 0.00054 3.13743 D35 -3.12308 0.00002 0.00270 -0.00276 0.00002 -3.12306 D36 0.00870 0.00002 -0.00009 -0.00022 -0.00030 0.00840 D37 -0.94414 0.00243 0.07772 0.07300 0.15168 -0.79246 D38 1.21350 0.00116 0.07233 0.07115 0.14296 1.35646 D39 -3.05109 0.00065 0.07067 0.06691 0.13787 -2.91322 D40 0.73451 0.00063 0.05207 0.03753 0.08854 0.82305 D41 -1.23576 -0.00086 -0.00771 0.03322 0.02543 -1.21033 D42 2.87522 0.00087 0.03756 0.03847 0.07553 2.95075 D43 0.90495 -0.00062 -0.02222 0.03415 0.01242 0.91737 D44 -1.40232 0.00110 0.04817 0.03901 0.08683 -1.31549 D45 2.91059 -0.00039 -0.01161 0.03470 0.02372 2.93431 D46 0.13497 -0.00214 -0.09368 -0.07281 -0.16664 -0.03167 D47 2.08618 0.00011 -0.10437 -0.06039 -0.16496 1.92123 Item Value Threshold Converged? Maximum Force 0.006592 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.171860 0.001800 NO RMS Displacement 0.036841 0.001200 NO Predicted change in Energy=-7.338719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903056 -1.041416 -0.605743 2 6 0 -1.611718 -1.548383 -0.752452 3 6 0 -0.529823 -0.670952 -0.918360 4 6 0 -0.750142 0.714995 -0.936873 5 6 0 -2.049838 1.222113 -0.771724 6 6 0 -3.120686 0.343043 -0.610551 7 1 0 1.262221 -0.971974 -2.103280 8 1 0 -3.743047 -1.722194 -0.479494 9 1 0 -1.443513 -2.623822 -0.739410 10 6 0 0.890623 -1.153289 -1.071342 11 6 0 0.419473 1.619060 -1.098195 12 1 0 -2.219790 2.297139 -0.757718 13 1 0 -4.128253 0.734297 -0.478524 14 1 0 0.152292 2.672554 -0.894056 15 8 0 1.799422 -0.529434 -0.163750 16 16 0 1.758050 1.147417 0.081921 17 8 0 1.259818 1.492022 1.410251 18 1 0 0.992825 -2.237159 -0.833403 19 1 0 0.818146 1.581839 -2.126102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395024 0.000000 3 C 2.422233 1.402821 0.000000 4 C 2.798154 2.428828 1.403471 0.000000 5 C 2.424685 2.804990 2.432209 1.404867 0.000000 6 C 1.401468 2.423760 2.799197 2.421634 1.394796 7 H 4.426848 3.227462 2.169349 2.873322 4.190083 8 H 1.088569 2.155755 3.409182 3.886717 3.409003 9 H 2.156883 1.088592 2.163459 3.415766 3.893571 10 C 3.823781 2.553331 1.507886 2.490116 3.791914 11 C 4.284839 3.778620 2.485489 1.487064 2.522230 12 H 3.411144 3.893304 3.419263 2.166827 1.088467 13 H 2.161122 3.408608 3.888042 3.409118 2.154933 14 H 4.817868 4.576908 3.412462 2.155982 2.639720 15 O 4.750872 3.608422 2.452519 2.940511 4.272511 16 S 5.195169 4.395322 3.088914 2.741525 3.903114 17 O 5.273715 4.708192 3.647424 3.186331 3.973373 18 H 4.081607 2.695294 2.186019 3.429847 4.607403 19 H 4.800032 4.193977 2.889762 2.150630 3.192033 6 7 8 9 10 6 C 0.000000 7 H 4.813251 0.000000 8 H 2.160952 5.315282 0.000000 9 H 3.410543 3.451049 2.483616 0.000000 10 C 4.306035 1.111691 4.705830 2.778639 0.000000 11 C 3.794568 2.904114 5.373392 4.647741 2.812228 12 H 2.156795 4.962060 4.307291 4.981847 4.656016 13 H 1.088899 5.882890 2.486510 4.307302 5.394768 14 H 4.027329 3.997092 5.887218 5.533724 3.900466 15 O 5.016803 2.060632 5.678146 3.903136 1.427878 16 S 4.992855 3.084277 6.229922 5.014662 2.715823 17 O 4.959094 4.291408 6.239470 5.373008 3.645858 18 H 4.860872 1.812693 4.776916 2.468620 1.114376 19 H 4.398398 2.592235 5.867916 4.972484 2.932354 11 12 13 14 15 11 C 0.000000 12 H 2.746165 0.000000 13 H 4.674249 2.482469 0.000000 14 H 1.105851 2.405472 4.717263 0.000000 15 O 2.719094 4.949382 6.069055 3.674114 0.000000 16 S 1.845781 4.224933 5.927337 2.420130 1.695257 17 O 2.648513 4.178035 5.759594 2.816044 2.618193 18 H 3.907592 5.557560 5.931350 4.981511 2.003837 19 H 1.103140 3.407812 5.282016 1.775093 3.044865 16 17 18 19 16 S 0.000000 17 O 1.459948 0.000000 18 H 3.588697 4.360282 0.000000 19 H 2.438751 3.564959 4.035632 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985759 0.353831 -0.481439 2 6 0 -1.951298 1.267140 -0.276870 3 6 0 -0.715967 0.825888 0.220285 4 6 0 -0.524706 -0.533739 0.511085 5 6 0 -1.563348 -1.452940 0.287602 6 6 0 -2.789728 -1.005813 -0.203850 7 1 0 0.644254 1.880726 1.540584 8 1 0 -3.945245 0.696412 -0.864853 9 1 0 -2.102548 2.321488 -0.501609 10 6 0 0.445369 1.758930 0.453630 11 6 0 0.801425 -0.972276 1.021398 12 1 0 -1.408565 -2.511945 0.485872 13 1 0 -3.594680 -1.717316 -0.381376 14 1 0 0.896053 -2.074066 1.018129 15 8 0 1.655010 1.320373 -0.165458 16 16 0 2.149835 -0.296391 -0.042499 17 8 0 2.042544 -0.998251 -1.318168 18 1 0 0.273813 2.762597 0.000801 19 1 0 0.963187 -0.638750 2.060394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9643510 0.7758058 0.6424415 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4488210394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001182 -0.001933 0.005705 Ang= 0.70 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) = -0.747671439821E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639612 0.000291752 -0.000124231 2 6 0.003409248 0.000588133 -0.000910861 3 6 0.004038221 -0.002500957 -0.000000577 4 6 0.000850431 0.004940636 0.001398578 5 6 0.000362567 -0.000370559 0.000038987 6 6 0.000157742 -0.000525616 0.000225157 7 1 -0.000155926 -0.000669575 0.001604236 8 1 -0.000016945 0.000062789 0.000068967 9 1 0.000147108 -0.000146936 0.000405699 10 6 -0.007367801 -0.006134873 -0.001091866 11 6 -0.000011960 0.000509463 0.001127445 12 1 0.000092242 -0.000204084 -0.000281284 13 1 -0.000239753 -0.000069509 -0.000175298 14 1 0.000171500 0.000693169 -0.001191715 15 8 0.000189025 0.003119814 -0.001502783 16 16 -0.003371711 -0.000432433 0.002178950 17 8 0.001061087 -0.002058679 -0.001847149 18 1 0.001103573 0.002604049 0.000327634 19 1 0.000220964 0.000303417 -0.000249888 ------------------------------------------------------------------- Cartesian Forces: Max 0.007367801 RMS 0.001915117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005671407 RMS 0.001235728 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.09D-03 DEPred=-7.34D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 3.5231D+00 1.2136D+00 Trust test= 1.48D+00 RLast= 4.05D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00958 0.01361 0.01524 0.01726 Eigenvalues --- 0.02072 0.02090 0.02105 0.02117 0.02119 Eigenvalues --- 0.02131 0.04123 0.05843 0.06411 0.06952 Eigenvalues --- 0.07250 0.09701 0.10559 0.11296 0.11890 Eigenvalues --- 0.12577 0.15998 0.15999 0.16023 0.16080 Eigenvalues --- 0.17254 0.22001 0.22457 0.22860 0.23901 Eigenvalues --- 0.24753 0.26708 0.29519 0.31369 0.32803 Eigenvalues --- 0.32828 0.32979 0.34742 0.34888 0.34944 Eigenvalues --- 0.35009 0.35056 0.36700 0.40482 0.42344 Eigenvalues --- 0.44267 0.45613 0.46289 0.50872 0.57570 Eigenvalues --- 0.74647 RFO step: Lambda=-9.15935843D-04 EMin= 3.12522996D-03 Quartic linear search produced a step of 1.04499. Iteration 1 RMS(Cart)= 0.04941970 RMS(Int)= 0.00719744 Iteration 2 RMS(Cart)= 0.00713217 RMS(Int)= 0.00246910 Iteration 3 RMS(Cart)= 0.00007542 RMS(Int)= 0.00246801 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00246801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 0.00045 -0.00069 0.00203 0.00165 2.63787 R2 2.64839 -0.00020 -0.00075 -0.00018 -0.00030 2.64809 R3 2.05710 -0.00002 0.00057 -0.00006 0.00051 2.05761 R4 2.65095 -0.00289 0.00035 -0.00055 -0.00051 2.65044 R5 2.05714 0.00017 0.00036 0.00064 0.00099 2.05813 R6 2.65218 0.00413 0.00561 0.00423 0.01050 2.66267 R7 2.84949 -0.00567 -0.00325 -0.00307 -0.00599 2.84350 R8 2.65481 -0.00051 -0.00006 0.00005 -0.00032 2.65450 R9 2.81014 -0.00089 -0.00152 -0.00153 -0.00210 2.80805 R10 2.63578 0.00053 -0.00049 0.00180 0.00164 2.63743 R11 2.05690 -0.00022 -0.00082 0.00028 -0.00055 2.05636 R12 2.05772 0.00018 0.00004 0.00042 0.00045 2.05817 R13 2.10079 -0.00165 0.00412 -0.00204 0.00208 2.10287 R14 2.69830 -0.00012 -0.00056 0.00361 0.00174 2.70004 R15 2.10587 -0.00236 -0.00106 -0.00266 -0.00372 2.10214 R16 2.08976 0.00040 -0.00027 -0.00015 -0.00042 2.08933 R17 3.48802 -0.00096 0.01771 -0.00804 0.01004 3.49806 R18 2.08463 0.00030 -0.00359 0.00108 -0.00251 2.08212 R19 3.20357 -0.00111 -0.01697 -0.00990 -0.02839 3.17518 R20 2.75890 -0.00253 0.00520 -0.00667 -0.00146 2.75744 A1 2.09715 0.00005 0.00079 -0.00095 0.00009 2.09724 A2 2.09349 0.00004 0.00094 -0.00014 0.00069 2.09418 A3 2.09251 -0.00009 -0.00172 0.00108 -0.00077 2.09175 A4 2.09329 -0.00001 0.00138 0.00112 0.00178 2.09506 A5 2.09531 0.00008 0.00002 -0.00145 -0.00107 2.09424 A6 2.09459 -0.00006 -0.00140 0.00034 -0.00071 2.09388 A7 2.09227 0.00083 -0.00267 0.00026 -0.00206 2.09021 A8 2.13937 -0.00316 -0.00377 -0.01145 -0.01232 2.12705 A9 2.05152 0.00233 0.00703 0.01119 0.01419 2.06571 A10 2.09456 -0.00134 0.00045 -0.00207 -0.00130 2.09326 A11 2.06954 0.00063 0.00088 0.00200 -0.00047 2.06907 A12 2.11875 0.00071 -0.00155 0.00008 0.00146 2.12021 A13 2.09019 0.00011 0.00030 0.00166 0.00125 2.09144 A14 2.09726 -0.00015 -0.00148 -0.00034 -0.00147 2.09579 A15 2.09567 0.00004 0.00119 -0.00131 0.00024 2.09591 A16 2.09876 0.00037 0.00001 0.00006 0.00032 2.09908 A17 2.09234 -0.00033 -0.00172 0.00052 -0.00132 2.09102 A18 2.09204 -0.00004 0.00171 -0.00058 0.00100 2.09303 A19 1.93573 0.00049 -0.01078 0.00250 -0.00620 1.92953 A20 1.97721 -0.00302 0.03075 0.00104 0.02248 1.99968 A21 1.95611 0.00249 -0.00108 0.00567 0.00671 1.96283 A22 1.88180 0.00044 -0.02245 -0.00643 -0.02640 1.85540 A23 1.90305 -0.00046 0.00399 -0.00024 0.00305 1.90610 A24 1.80376 0.00002 -0.00076 -0.00334 -0.00096 1.80280 A25 1.94885 0.00092 0.00077 0.00452 0.00700 1.95585 A26 1.92377 -0.00339 -0.01460 -0.00701 -0.02388 1.89989 A27 1.94424 0.00125 0.00849 0.00077 0.00838 1.95262 A28 1.87614 0.00166 -0.00859 0.00968 0.00239 1.87852 A29 1.86656 -0.00094 0.01350 -0.00524 0.00792 1.87448 A30 1.90185 0.00061 0.00093 -0.00244 -0.00148 1.90038 A31 2.10452 0.00194 0.02332 0.02164 0.02909 2.13362 A32 1.74954 0.00153 -0.00437 -0.00367 -0.01915 1.73039 A33 1.84826 0.00141 -0.01722 0.01140 -0.00302 1.84524 A34 1.95374 -0.00164 0.06713 -0.01322 0.05497 2.00871 D1 -0.01093 -0.00008 0.00404 -0.00069 0.00310 -0.00783 D2 3.13190 -0.00007 0.00518 -0.00321 0.00156 3.13346 D3 3.13891 -0.00008 0.00198 0.00011 0.00204 3.14095 D4 -0.00144 -0.00007 0.00311 -0.00241 0.00050 -0.00094 D5 0.00821 -0.00015 -0.00747 -0.00350 -0.01091 -0.00270 D6 -3.12324 -0.00012 -0.00715 -0.00343 -0.01047 -3.13371 D7 3.14156 -0.00015 -0.00539 -0.00430 -0.00984 3.13171 D8 0.01011 -0.00012 -0.00507 -0.00424 -0.00940 0.00070 D9 -0.00052 0.00035 0.00593 0.00653 0.01263 0.01211 D10 3.13310 0.00028 0.03705 0.00722 0.04321 -3.10688 D11 3.13983 0.00034 0.00480 0.00905 0.01416 -3.12919 D12 -0.00973 0.00027 0.03592 0.00974 0.04474 0.03501 D13 0.01469 -0.00040 -0.01250 -0.00823 -0.02064 -0.00595 D14 3.12903 -0.00055 -0.02379 -0.00781 -0.03150 3.09753 D15 -3.11932 -0.00031 -0.04186 -0.00879 -0.05004 3.11382 D16 -0.00499 -0.00046 -0.05315 -0.00837 -0.06089 -0.06588 D17 1.93097 0.00038 -0.03672 -0.02980 -0.06526 1.86572 D18 -2.23333 -0.00084 -0.05173 -0.03558 -0.08837 -2.32170 D19 -0.20049 -0.00113 -0.03331 -0.03528 -0.06945 -0.26993 D20 -1.21841 0.00031 -0.00648 -0.02917 -0.03516 -1.25357 D21 0.90047 -0.00091 -0.02149 -0.03495 -0.05827 0.84220 D22 2.93331 -0.00120 -0.00307 -0.03465 -0.03935 2.89396 D23 -0.01740 0.00018 0.00906 0.00406 0.01291 -0.00450 D24 3.11162 0.00022 0.00996 0.00540 0.01529 3.12691 D25 -3.13095 0.00034 0.02065 0.00360 0.02412 -3.10683 D26 -0.00193 0.00038 0.02155 0.00494 0.02651 0.02458 D27 -2.94033 0.00014 0.03777 -0.00897 0.02914 -2.91119 D28 -0.85627 0.00057 0.01758 0.00145 0.02082 -0.83544 D29 1.25716 -0.00013 0.01455 -0.00588 0.00835 1.26551 D30 0.17361 -0.00004 0.02634 -0.00858 0.01806 0.19167 D31 2.25767 0.00039 0.00615 0.00184 0.00975 2.26742 D32 -1.91209 -0.00032 0.00313 -0.00550 -0.00273 -1.91482 D33 0.00598 0.00012 0.00090 0.00181 0.00286 0.00884 D34 3.13743 0.00009 0.00056 0.00176 0.00241 3.13984 D35 -3.12306 0.00008 0.00002 0.00046 0.00049 -3.12257 D36 0.00840 0.00005 -0.00032 0.00041 0.00003 0.00843 D37 -0.79246 0.00177 0.15851 0.07748 0.23728 -0.55518 D38 1.35646 0.00071 0.14939 0.07670 0.22486 1.58132 D39 -2.91322 0.00037 0.14407 0.07220 0.21714 -2.69608 D40 0.82305 -0.00011 0.09253 0.03207 0.12059 0.94365 D41 -1.21033 0.00057 0.02658 0.04413 0.06933 -1.14100 D42 2.95075 0.00002 0.07893 0.03949 0.11641 3.06717 D43 0.91737 0.00070 0.01298 0.05155 0.06516 0.98253 D44 -1.31549 0.00011 0.09074 0.03722 0.12625 -1.18924 D45 2.93431 0.00079 0.02479 0.04928 0.07499 3.00930 D46 -0.03167 -0.00142 -0.17414 -0.06829 -0.24270 -0.27437 D47 1.92123 0.00038 -0.17238 -0.06192 -0.23665 1.68458 Item Value Threshold Converged? Maximum Force 0.005671 0.000450 NO RMS Force 0.001236 0.000300 NO Maximum Displacement 0.261724 0.001800 NO RMS Displacement 0.055101 0.001200 NO Predicted change in Energy=-7.862614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890869 -1.034278 -0.582479 2 6 0 -1.595441 -1.536779 -0.716244 3 6 0 -0.517742 -0.658950 -0.903674 4 6 0 -0.746213 0.730912 -0.941595 5 6 0 -2.051137 1.230926 -0.798977 6 6 0 -3.117892 0.347851 -0.625499 7 1 0 1.205918 -1.032456 -2.155759 8 1 0 -3.726986 -1.716546 -0.437603 9 1 0 -1.421247 -2.611077 -0.674790 10 6 0 0.888826 -1.157523 -1.096459 11 6 0 0.421365 1.638883 -1.084455 12 1 0 -2.228564 2.304434 -0.814194 13 1 0 -4.130065 0.733991 -0.513134 14 1 0 0.157940 2.691017 -0.869899 15 8 0 1.870376 -0.488753 -0.302248 16 16 0 1.726657 1.129796 0.125337 17 8 0 1.157371 1.372497 1.446775 18 1 0 1.005670 -2.224110 -0.802883 19 1 0 0.845034 1.606023 -2.101024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395899 0.000000 3 C 2.423999 1.402551 0.000000 4 C 2.800788 2.431952 1.409026 0.000000 5 C 2.425525 2.806188 2.435959 1.404699 0.000000 6 C 1.401311 2.424443 2.802109 2.423121 1.395666 7 H 4.388494 3.189695 2.162921 2.897322 4.191916 8 H 1.088839 2.157184 3.411009 3.889610 3.409788 9 H 2.157453 1.089118 2.163217 3.419904 3.895275 10 C 3.816472 2.541649 1.504717 2.502703 3.799548 11 C 4.285868 3.779935 2.488903 1.485954 2.522140 12 H 3.411647 3.894272 3.422946 2.165540 1.088178 13 H 2.160368 3.409101 3.891232 3.410871 2.156523 14 H 4.822414 4.579543 3.417597 2.159779 2.648947 15 O 4.800581 3.644397 2.468559 2.956837 4.310719 16 S 5.148375 4.342259 3.048902 2.722598 3.890541 17 O 5.128225 4.551979 3.529503 3.120829 3.918924 18 H 4.080110 2.691785 2.186474 3.438094 4.613172 19 H 4.820181 4.213162 2.901880 2.154567 3.197472 6 7 8 9 10 6 C 0.000000 7 H 4.789810 0.000000 8 H 2.160564 5.268167 0.000000 9 H 3.411201 3.404013 2.484527 0.000000 10 C 4.306013 1.112791 4.695990 2.761713 0.000000 11 C 3.795226 2.983164 5.374582 4.650290 2.835233 12 H 2.157481 4.972956 4.307594 4.983316 4.667219 13 H 1.089139 5.855874 2.484614 4.307355 5.395124 14 H 4.035002 4.076266 5.891192 5.535711 3.923874 15 O 5.068256 2.042699 5.732038 3.934186 1.428798 16 S 4.964358 3.185891 6.177442 4.954152 2.725174 17 O 4.860257 4.331790 6.078652 5.197997 3.597382 18 H 4.863149 1.813949 4.773791 2.460909 1.112406 19 H 4.411910 2.663608 5.891502 4.995408 2.940791 11 12 13 14 15 11 C 0.000000 12 H 2.745564 0.000000 13 H 4.675548 2.484479 0.000000 14 H 1.105628 2.418254 4.726968 0.000000 15 O 2.690411 4.986510 6.127386 3.655900 0.000000 16 S 1.851095 4.231579 5.904701 2.426681 1.680234 17 O 2.649488 4.176726 5.675025 2.846811 2.651737 18 H 3.917066 5.564899 5.933809 4.988147 2.002452 19 H 1.101811 3.404513 5.294661 1.779038 2.945337 16 17 18 19 16 S 0.000000 17 O 1.459174 0.000000 18 H 3.553885 4.244946 0.000000 19 H 2.441462 3.569169 4.047332 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956174 0.390132 -0.496134 2 6 0 -1.898040 1.282327 -0.314821 3 6 0 -0.677311 0.827417 0.204821 4 6 0 -0.519236 -0.534728 0.528745 5 6 0 -1.585317 -1.429112 0.337098 6 6 0 -2.799822 -0.963427 -0.168865 7 1 0 0.606950 1.931696 1.549984 8 1 0 -3.903695 0.744301 -0.899047 9 1 0 -2.020179 2.332280 -0.577227 10 6 0 0.475437 1.760742 0.458296 11 6 0 0.802965 -0.998147 1.023806 12 1 0 -1.461448 -2.484034 0.573586 13 1 0 -3.626869 -1.655886 -0.319585 14 1 0 0.883653 -2.100827 1.022592 15 8 0 1.735149 1.295297 -0.029504 16 16 0 2.124384 -0.338042 -0.091840 17 8 0 1.905758 -0.977313 -1.385178 18 1 0 0.349343 2.740566 -0.053069 19 1 0 0.999831 -0.654508 2.051981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9447080 0.7850257 0.6528749 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8485448223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.003278 -0.003737 0.008966 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758683024327E-01 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374189 0.000743476 -0.000025914 2 6 0.002821156 0.000930238 -0.000707175 3 6 0.001907664 0.001026615 -0.000918139 4 6 0.000645977 0.000766297 0.001330350 5 6 0.000944163 -0.001105627 0.000129807 6 6 0.000459760 -0.000908709 0.000180195 7 1 -0.000283228 -0.000720048 0.001252974 8 1 0.000197845 0.000076048 -0.000040604 9 1 -0.000008141 0.000048433 0.000165998 10 6 -0.005844159 -0.005423177 -0.001407561 11 6 0.000433606 0.000196264 0.003169395 12 1 0.000014482 -0.000105401 -0.000089126 13 1 -0.000024278 0.000038380 -0.000141244 14 1 0.000024430 0.000176060 -0.001640676 15 8 -0.000279521 0.003418156 0.001648703 16 16 -0.001878504 0.002021140 -0.000237485 17 8 0.000764751 -0.003031738 -0.002086179 18 1 0.000328552 0.001507112 -0.000065429 19 1 0.000149633 0.000346480 -0.000517889 ------------------------------------------------------------------- Cartesian Forces: Max 0.005844159 RMS 0.001575187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004417252 RMS 0.001067135 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.10D-03 DEPred=-7.86D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 6.12D-01 DXNew= 3.5231D+00 1.8352D+00 Trust test= 1.40D+00 RLast= 6.12D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.01004 0.01376 0.01524 0.01713 Eigenvalues --- 0.02072 0.02090 0.02105 0.02117 0.02119 Eigenvalues --- 0.02131 0.04149 0.05968 0.06529 0.07021 Eigenvalues --- 0.07161 0.09535 0.10341 0.11200 0.12360 Eigenvalues --- 0.12518 0.15999 0.15999 0.16019 0.16089 Eigenvalues --- 0.17189 0.21996 0.22159 0.22944 0.23274 Eigenvalues --- 0.24658 0.26652 0.29539 0.31260 0.32756 Eigenvalues --- 0.32812 0.32979 0.33574 0.34887 0.34914 Eigenvalues --- 0.35003 0.35049 0.36730 0.40548 0.42289 Eigenvalues --- 0.44264 0.45005 0.46336 0.49776 0.57455 Eigenvalues --- 0.74101 RFO step: Lambda=-6.58529819D-04 EMin= 2.06296758D-03 Quartic linear search produced a step of 0.50759. Iteration 1 RMS(Cart)= 0.04021635 RMS(Int)= 0.00251965 Iteration 2 RMS(Cart)= 0.00233285 RMS(Int)= 0.00164033 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00164033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00164033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00031 0.00084 -0.00022 0.00082 2.63869 R2 2.64809 -0.00119 -0.00015 -0.00396 -0.00368 2.64442 R3 2.05761 -0.00020 0.00026 -0.00068 -0.00042 2.05719 R4 2.65044 -0.00280 -0.00026 -0.00300 -0.00348 2.64695 R5 2.05813 -0.00004 0.00050 -0.00013 0.00037 2.05850 R6 2.66267 0.00008 0.00533 -0.00083 0.00492 2.66759 R7 2.84350 -0.00442 -0.00304 -0.00420 -0.00696 2.83654 R8 2.65450 -0.00127 -0.00016 -0.00318 -0.00355 2.65095 R9 2.80805 -0.00073 -0.00106 -0.00178 -0.00224 2.80580 R10 2.63743 -0.00022 0.00083 -0.00040 0.00067 2.63809 R11 2.05636 -0.00011 -0.00028 -0.00015 -0.00043 2.05593 R12 2.05817 0.00002 0.00023 -0.00017 0.00006 2.05824 R13 2.10287 -0.00135 0.00105 -0.00308 -0.00203 2.10085 R14 2.70004 0.00186 0.00088 0.00698 0.00701 2.70704 R15 2.10214 -0.00143 -0.00189 -0.00265 -0.00453 2.09761 R16 2.08933 -0.00016 -0.00021 -0.00173 -0.00194 2.08739 R17 3.49806 -0.00195 0.00510 -0.00719 -0.00185 3.49622 R18 2.08212 0.00053 -0.00127 0.00226 0.00098 2.08311 R19 3.17518 -0.00099 -0.01441 -0.00087 -0.01632 3.15886 R20 2.75744 -0.00269 -0.00074 0.00046 -0.00028 2.75715 A1 2.09724 -0.00032 0.00005 -0.00162 -0.00141 2.09583 A2 2.09418 0.00009 0.00035 0.00001 0.00028 2.09445 A3 2.09175 0.00023 -0.00039 0.00160 0.00113 2.09288 A4 2.09506 0.00011 0.00090 0.00197 0.00237 2.09744 A5 2.09424 -0.00008 -0.00054 -0.00213 -0.00242 2.09182 A6 2.09388 -0.00003 -0.00036 0.00016 0.00005 2.09393 A7 2.09021 0.00085 -0.00104 -0.00014 -0.00091 2.08930 A8 2.12705 -0.00305 -0.00625 -0.01343 -0.01764 2.10941 A9 2.06571 0.00220 0.00720 0.01376 0.01846 2.08417 A10 2.09326 -0.00097 -0.00066 -0.00226 -0.00273 2.09053 A11 2.06907 0.00108 -0.00024 0.00532 0.00288 2.07194 A12 2.12021 -0.00011 0.00074 -0.00293 -0.00020 2.12001 A13 2.09144 0.00033 0.00064 0.00266 0.00283 2.09427 A14 2.09579 -0.00017 -0.00075 -0.00084 -0.00135 2.09444 A15 2.09591 -0.00016 0.00012 -0.00182 -0.00146 2.09445 A16 2.09908 -0.00001 0.00016 -0.00064 -0.00030 2.09879 A17 2.09102 0.00005 -0.00067 0.00116 0.00040 2.09142 A18 2.09303 -0.00004 0.00051 -0.00051 -0.00009 2.09294 A19 1.92953 0.00052 -0.00315 0.00267 0.00103 1.93055 A20 1.99968 -0.00291 0.01141 0.00006 0.00491 2.00460 A21 1.96283 0.00139 0.00341 0.00144 0.00625 1.96908 A22 1.85540 0.00060 -0.01340 -0.00371 -0.01517 1.84024 A23 1.90610 -0.00043 0.00155 -0.00100 0.00009 1.90619 A24 1.80280 0.00084 -0.00049 0.00003 0.00161 1.80441 A25 1.95585 0.00050 0.00355 0.00285 0.00771 1.96356 A26 1.89989 -0.00227 -0.01212 -0.00172 -0.01447 1.88542 A27 1.95262 0.00072 0.00425 -0.00232 0.00079 1.95341 A28 1.87852 0.00148 0.00121 0.01280 0.01462 1.89314 A29 1.87448 -0.00092 0.00402 -0.00754 -0.00362 1.87086 A30 1.90038 0.00056 -0.00075 -0.00363 -0.00463 1.89575 A31 2.13362 0.00112 0.01477 0.01398 0.01816 2.15178 A32 1.73039 0.00120 -0.00972 -0.00202 -0.01841 1.71199 A33 1.84524 0.00093 -0.00153 0.01215 0.01276 1.85800 A34 2.00871 -0.00286 0.02790 -0.02612 0.00206 2.01077 D1 -0.00783 -0.00008 0.00157 -0.00175 -0.00029 -0.00812 D2 3.13346 -0.00004 0.00079 -0.00353 -0.00299 3.13047 D3 3.14095 -0.00009 0.00103 -0.00106 -0.00002 3.14093 D4 -0.00094 -0.00005 0.00026 -0.00284 -0.00272 -0.00366 D5 -0.00270 -0.00008 -0.00554 0.00011 -0.00536 -0.00805 D6 -3.13371 -0.00008 -0.00531 -0.00172 -0.00699 -3.14070 D7 3.13171 -0.00007 -0.00500 -0.00059 -0.00564 3.12608 D8 0.00070 -0.00006 -0.00477 -0.00242 -0.00727 -0.00656 D9 0.01211 0.00026 0.00641 0.00279 0.00921 0.02132 D10 -3.10688 0.00003 0.02193 -0.00788 0.01337 -3.09351 D11 -3.12919 0.00022 0.00719 0.00457 0.01191 -3.11728 D12 0.03501 -0.00001 0.02271 -0.00611 0.01607 0.05109 D13 -0.00595 -0.00027 -0.01048 -0.00219 -0.01252 -0.01847 D14 3.09753 -0.00037 -0.01599 0.00162 -0.01397 3.08356 D15 3.11382 -0.00012 -0.02540 0.00777 -0.01708 3.09674 D16 -0.06588 -0.00021 -0.03091 0.01158 -0.01853 -0.08441 D17 1.86572 0.00010 -0.03312 -0.03567 -0.06782 1.79790 D18 -2.32170 -0.00078 -0.04486 -0.03847 -0.08339 -2.40508 D19 -0.26993 -0.00071 -0.03525 -0.03734 -0.07313 -0.34307 D20 -1.25357 -0.00012 -0.01785 -0.04604 -0.06343 -1.31701 D21 0.84220 -0.00099 -0.02958 -0.04884 -0.07900 0.76320 D22 2.89396 -0.00092 -0.01997 -0.04771 -0.06875 2.82521 D23 -0.00450 0.00011 0.00655 0.00056 0.00696 0.00246 D24 3.12691 0.00011 0.00776 0.00179 0.00954 3.13646 D25 -3.10683 0.00018 0.01224 -0.00355 0.00838 -3.09845 D26 0.02458 0.00018 0.01345 -0.00232 0.01096 0.03554 D27 -2.91119 -0.00041 0.01479 -0.01512 -0.00043 -2.91162 D28 -0.83544 0.00027 0.01057 0.00139 0.01294 -0.82250 D29 1.26551 -0.00008 0.00424 -0.00575 -0.00180 1.26371 D30 0.19167 -0.00052 0.00917 -0.01123 -0.00196 0.18972 D31 2.26742 0.00015 0.00495 0.00528 0.01142 2.27884 D32 -1.91482 -0.00020 -0.00139 -0.00186 -0.00333 -1.91814 D33 0.00884 0.00006 0.00145 0.00049 0.00198 0.01082 D34 3.13984 0.00006 0.00122 0.00233 0.00361 -3.13973 D35 -3.12257 0.00007 0.00025 -0.00075 -0.00060 -3.12317 D36 0.00843 0.00006 0.00002 0.00110 0.00103 0.00946 D37 -0.55518 0.00104 0.12044 0.06267 0.18338 -0.37180 D38 1.58132 0.00027 0.11414 0.06341 0.17678 1.75810 D39 -2.69608 0.00039 0.11022 0.06083 0.17161 -2.52447 D40 0.94365 -0.00105 0.06121 0.00532 0.06348 1.00713 D41 -1.14100 0.00126 0.03519 0.03056 0.06460 -1.07639 D42 3.06717 -0.00088 0.05909 0.01540 0.07296 3.14013 D43 0.98253 0.00143 0.03307 0.04064 0.07407 1.05660 D44 -1.18924 -0.00087 0.06409 0.01148 0.07410 -1.11514 D45 3.00930 0.00144 0.03807 0.03672 0.07522 3.08452 D46 -0.27437 -0.00046 -0.12319 -0.03951 -0.16320 -0.43757 D47 1.68458 0.00027 -0.12012 -0.03607 -0.15814 1.52643 Item Value Threshold Converged? Maximum Force 0.004417 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.210037 0.001800 NO RMS Displacement 0.040132 0.001200 NO Predicted change in Energy=-5.659564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881299 -1.029029 -0.576560 2 6 0 -1.582275 -1.524758 -0.705178 3 6 0 -0.509396 -0.645725 -0.900657 4 6 0 -0.743529 0.745758 -0.941275 5 6 0 -2.050947 1.236459 -0.807949 6 6 0 -3.114735 0.349580 -0.632835 7 1 0 1.170500 -1.112246 -2.175128 8 1 0 -3.713155 -1.714762 -0.425334 9 1 0 -1.403541 -2.597911 -0.650402 10 6 0 0.884501 -1.164925 -1.102118 11 6 0 0.417999 1.660961 -1.074631 12 1 0 -2.234983 2.308418 -0.833917 13 1 0 -4.129551 0.731829 -0.531193 14 1 0 0.153802 2.712749 -0.864663 15 8 0 1.903287 -0.442950 -0.400051 16 16 0 1.709311 1.127671 0.138239 17 8 0 1.112493 1.261350 1.462884 18 1 0 1.012318 -2.206620 -0.740664 19 1 0 0.852200 1.630007 -2.087373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396336 0.000000 3 C 2.424434 1.400707 0.000000 4 C 2.802310 2.431970 1.411628 0.000000 5 C 2.423935 2.802595 2.434664 1.402820 0.000000 6 C 1.399364 2.422150 2.801812 2.423780 1.396018 7 H 4.356537 3.147807 2.159622 2.939061 4.214654 8 H 1.088616 2.157560 3.410695 3.890891 3.408671 9 H 2.156528 1.089313 2.161748 3.420577 3.891832 10 C 3.804724 2.524287 1.501035 2.515366 3.803950 11 C 4.285964 3.779735 2.492214 1.484766 2.519328 12 H 3.409180 3.890481 3.421851 2.162837 1.087952 13 H 2.158891 3.407502 3.890974 3.410792 2.156813 14 H 4.826566 4.582124 3.423518 2.163360 2.653971 15 O 4.823578 3.662315 2.472401 2.951539 4.315409 16 S 5.122108 4.310600 3.024385 2.706961 3.879001 17 O 5.035429 4.441246 3.442934 3.080687 3.894182 18 H 4.071106 2.682929 2.185773 3.440898 4.609003 19 H 4.826183 4.217781 2.905374 2.154482 3.196884 6 7 8 9 10 6 C 0.000000 7 H 4.783183 0.000000 8 H 2.159322 5.222537 0.000000 9 H 3.408254 3.340311 2.482927 0.000000 10 C 4.302074 1.111719 4.679615 2.737268 0.000000 11 C 3.794089 3.077016 5.374340 4.651448 2.864264 12 H 2.156721 5.009701 4.305567 4.979663 4.676240 13 H 1.089173 5.847536 2.484029 4.304940 5.391136 14 H 4.040005 4.169122 5.894847 5.538442 3.953057 15 O 5.085551 2.033674 5.758695 3.954952 1.432505 16 S 4.946858 3.264845 6.148185 4.918513 2.734007 17 O 4.805499 4.344244 5.975742 5.068560 3.538083 18 H 4.855754 1.811177 4.761455 2.449006 1.110007 19 H 4.414946 2.762058 5.898502 5.002854 2.963683 11 12 13 14 15 11 C 0.000000 12 H 2.741434 0.000000 13 H 4.673203 2.483277 0.000000 14 H 1.104602 2.422957 4.731000 0.000000 15 O 2.662250 4.988340 6.147555 3.637993 0.000000 16 S 1.850118 4.230450 5.890428 2.436780 1.671595 17 O 2.661013 4.192522 5.633451 2.905705 2.645850 18 H 3.927204 5.562304 5.925975 4.995259 2.005087 19 H 1.102332 3.400308 5.295873 1.776263 2.872105 16 17 18 19 16 S 0.000000 17 O 1.459023 0.000000 18 H 3.517920 4.110046 0.000000 19 H 2.437279 3.578825 4.069271 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938619 0.416158 -0.493413 2 6 0 -1.864431 1.291050 -0.318949 3 6 0 -0.652665 0.822506 0.204567 4 6 0 -0.513352 -0.543757 0.531080 5 6 0 -1.595941 -1.417294 0.349873 6 6 0 -2.804959 -0.934981 -0.154623 7 1 0 0.577199 1.992171 1.539965 8 1 0 -3.879330 0.783418 -0.899944 9 1 0 -1.969262 2.339934 -0.593641 10 6 0 0.491582 1.760918 0.455939 11 6 0 0.803402 -1.031103 1.013970 12 1 0 -1.491102 -2.471886 0.595809 13 1 0 -3.645244 -1.613965 -0.293183 14 1 0 0.870794 -2.133642 1.017425 15 8 0 1.777016 1.259965 0.070222 16 16 0 2.109110 -0.367639 -0.116464 17 8 0 1.825362 -0.911937 -1.440086 18 1 0 0.403766 2.709301 -0.114123 19 1 0 1.018298 -0.688312 2.039372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9434126 0.7905421 0.6607472 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3044115801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.007202 -0.002369 0.005162 Ang= -1.05 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) = -0.765688758220E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467442 0.000060019 0.000116263 2 6 0.001234459 -0.000082977 -0.000325918 3 6 0.000736529 0.002362272 -0.000875039 4 6 0.000968188 -0.001442575 0.000679632 5 6 0.000363511 -0.000222958 0.000085758 6 6 -0.000200949 -0.000265623 0.000057995 7 1 -0.000072124 -0.000407671 0.000532097 8 1 0.000122639 -0.000054904 -0.000072734 9 1 -0.000082566 -0.000046444 -0.000059091 10 6 -0.002548107 -0.002526494 -0.000458745 11 6 0.000719465 0.000137218 0.003382755 12 1 -0.000083228 0.000139211 0.000059952 13 1 -0.000014481 0.000138398 -0.000015688 14 1 -0.000068968 -0.000052286 -0.001123196 15 8 0.000145524 0.001004576 0.001470261 16 16 -0.001271585 0.002766557 -0.000680045 17 8 0.000470330 -0.002200765 -0.002345736 18 1 -0.000111708 0.000405407 0.000137268 19 1 0.000160513 0.000289038 -0.000565790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003382755 RMS 0.001055788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002523721 RMS 0.000658203 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 DE= -7.01D-04 DEPred=-5.66D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 3.5231D+00 1.3856D+00 Trust test= 1.24D+00 RLast= 4.62D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.01066 0.01359 0.01493 0.01711 Eigenvalues --- 0.02077 0.02091 0.02107 0.02117 0.02119 Eigenvalues --- 0.02130 0.03901 0.05756 0.05992 0.07066 Eigenvalues --- 0.07115 0.09391 0.09905 0.11201 0.12359 Eigenvalues --- 0.12907 0.15996 0.15999 0.16009 0.16100 Eigenvalues --- 0.16878 0.21432 0.22001 0.22837 0.23291 Eigenvalues --- 0.24613 0.26690 0.29307 0.31102 0.32393 Eigenvalues --- 0.32816 0.32938 0.33112 0.34894 0.34909 Eigenvalues --- 0.35004 0.35047 0.36544 0.40691 0.42379 Eigenvalues --- 0.44477 0.45180 0.46363 0.50192 0.57023 Eigenvalues --- 0.72716 RFO step: Lambda=-3.24364318D-04 EMin= 1.92818171D-03 Quartic linear search produced a step of 0.74863. Iteration 1 RMS(Cart)= 0.03873433 RMS(Int)= 0.00196761 Iteration 2 RMS(Cart)= 0.00198445 RMS(Int)= 0.00112233 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00112233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63869 0.00018 0.00062 0.00162 0.00236 2.64106 R2 2.64442 -0.00017 -0.00275 0.00084 -0.00160 2.64281 R3 2.05719 -0.00007 -0.00032 0.00005 -0.00027 2.05692 R4 2.64695 -0.00057 -0.00261 0.00217 -0.00061 2.64634 R5 2.05850 0.00003 0.00028 0.00027 0.00054 2.05905 R6 2.66759 -0.00115 0.00368 -0.00252 0.00125 2.66884 R7 2.83654 -0.00162 -0.00521 0.00196 -0.00336 2.83319 R8 2.65095 0.00003 -0.00266 0.00200 -0.00079 2.65016 R9 2.80580 -0.00014 -0.00168 0.00041 -0.00073 2.80507 R10 2.63809 0.00023 0.00050 0.00154 0.00222 2.64031 R11 2.05593 0.00015 -0.00032 0.00092 0.00060 2.05653 R12 2.05824 0.00006 0.00005 0.00026 0.00031 2.05855 R13 2.10085 -0.00055 -0.00152 -0.00119 -0.00271 2.09814 R14 2.70704 0.00137 0.00524 0.00189 0.00646 2.71350 R15 2.09761 -0.00035 -0.00339 0.00015 -0.00324 2.09437 R16 2.08739 -0.00025 -0.00145 -0.00113 -0.00258 2.08482 R17 3.49622 -0.00213 -0.00138 -0.01007 -0.01109 3.48513 R18 2.08311 0.00057 0.00074 0.00275 0.00348 2.08659 R19 3.15886 0.00003 -0.01222 0.00438 -0.00837 3.15049 R20 2.75715 -0.00252 -0.00021 -0.00148 -0.00170 2.75546 A1 2.09583 -0.00031 -0.00106 -0.00100 -0.00196 2.09387 A2 2.09445 0.00003 0.00021 -0.00066 -0.00050 2.09396 A3 2.09288 0.00028 0.00085 0.00165 0.00245 2.09533 A4 2.09744 0.00012 0.00178 0.00149 0.00287 2.10030 A5 2.09182 -0.00014 -0.00181 -0.00172 -0.00333 2.08849 A6 2.09393 0.00003 0.00003 0.00023 0.00046 2.09439 A7 2.08930 0.00047 -0.00068 -0.00047 -0.00079 2.08851 A8 2.10941 -0.00176 -0.01321 -0.00765 -0.01919 2.09022 A9 2.08417 0.00130 0.01382 0.00827 0.02006 2.10423 A10 2.09053 -0.00033 -0.00204 -0.00029 -0.00226 2.08828 A11 2.07194 0.00076 0.00215 0.00474 0.00547 2.07741 A12 2.12001 -0.00042 -0.00015 -0.00426 -0.00307 2.11695 A13 2.09427 0.00025 0.00212 0.00151 0.00332 2.09759 A14 2.09444 -0.00005 -0.00101 0.00018 -0.00068 2.09377 A15 2.09445 -0.00019 -0.00109 -0.00169 -0.00263 2.09182 A16 2.09879 -0.00019 -0.00022 -0.00110 -0.00118 2.09761 A17 2.09142 0.00022 0.00030 0.00184 0.00207 2.09349 A18 2.09294 -0.00004 -0.00007 -0.00074 -0.00087 2.09207 A19 1.93055 0.00037 0.00077 0.00298 0.00493 1.93549 A20 2.00460 -0.00129 0.00368 0.00533 0.00405 2.00865 A21 1.96908 0.00026 0.00468 -0.00597 -0.00028 1.96879 A22 1.84024 0.00014 -0.01135 0.00018 -0.00963 1.83060 A23 1.90619 -0.00014 0.00007 -0.00017 -0.00044 1.90575 A24 1.80441 0.00068 0.00120 -0.00244 0.00035 1.80475 A25 1.96356 0.00011 0.00577 -0.00051 0.00591 1.96947 A26 1.88542 -0.00093 -0.01083 0.00546 -0.00519 1.88023 A27 1.95341 0.00030 0.00059 -0.00276 -0.00306 1.95035 A28 1.89314 0.00097 0.01094 0.00718 0.01838 1.91152 A29 1.87086 -0.00055 -0.00271 -0.00605 -0.00868 1.86218 A30 1.89575 0.00015 -0.00346 -0.00316 -0.00708 1.88867 A31 2.15178 -0.00015 0.01359 0.00172 0.00813 2.15991 A32 1.71199 0.00119 -0.01378 0.00830 -0.00937 1.70262 A33 1.85800 -0.00017 0.00955 0.00070 0.01139 1.86939 A34 2.01077 -0.00225 0.00154 -0.02883 -0.02711 1.98366 D1 -0.00812 -0.00006 -0.00022 -0.00098 -0.00125 -0.00937 D2 3.13047 -0.00002 -0.00224 -0.00014 -0.00254 3.12793 D3 3.14093 -0.00005 -0.00001 -0.00066 -0.00065 3.14029 D4 -0.00366 -0.00002 -0.00203 0.00018 -0.00194 -0.00560 D5 -0.00805 0.00002 -0.00401 0.00485 0.00090 -0.00715 D6 -3.14070 0.00002 -0.00523 0.00354 -0.00167 3.14082 D7 3.12608 0.00001 -0.00422 0.00452 0.00029 3.12637 D8 -0.00656 0.00002 -0.00544 0.00321 -0.00228 -0.00885 D9 0.02132 0.00006 0.00689 -0.00644 0.00041 0.02173 D10 -3.09351 -0.00017 0.01001 -0.01325 -0.00367 -3.09718 D11 -3.11728 0.00003 0.00892 -0.00727 0.00172 -3.11556 D12 0.05109 -0.00020 0.01203 -0.01409 -0.00236 0.04872 D13 -0.01847 -0.00001 -0.00937 0.01006 0.00082 -0.01765 D14 3.08356 -0.00008 -0.01046 0.01527 0.00517 3.08873 D15 3.09674 0.00017 -0.01279 0.01653 0.00433 3.10107 D16 -0.08441 0.00010 -0.01387 0.02174 0.00868 -0.07574 D17 1.79790 -0.00008 -0.05077 -0.03549 -0.08549 1.71241 D18 -2.40508 -0.00051 -0.06242 -0.02937 -0.09157 -2.49665 D19 -0.34307 -0.00035 -0.05475 -0.03320 -0.08838 -0.43145 D20 -1.31701 -0.00030 -0.04749 -0.04215 -0.08928 -1.40629 D21 0.76320 -0.00073 -0.05914 -0.03604 -0.09536 0.66784 D22 2.82521 -0.00057 -0.05147 -0.03986 -0.09217 2.73304 D23 0.00246 -0.00004 0.00521 -0.00624 -0.00115 0.00132 D24 3.13646 -0.00004 0.00714 -0.00583 0.00130 3.13776 D25 -3.09845 0.00001 0.00627 -0.01181 -0.00580 -3.10425 D26 0.03554 0.00000 0.00821 -0.01140 -0.00335 0.03220 D27 -2.91162 -0.00034 -0.00032 -0.00903 -0.00950 -2.92112 D28 -0.82250 0.00032 0.00969 0.00320 0.01360 -0.80890 D29 1.26371 0.00009 -0.00135 0.00117 -0.00024 1.26346 D30 0.18972 -0.00040 -0.00146 -0.00364 -0.00506 0.18466 D31 2.27884 0.00026 0.00855 0.00860 0.01805 2.29688 D32 -1.91814 0.00002 -0.00249 0.00657 0.00420 -1.91394 D33 0.01082 0.00003 0.00148 -0.00119 0.00030 0.01112 D34 -3.13973 0.00003 0.00271 0.00014 0.00289 -3.13684 D35 -3.12317 0.00003 -0.00045 -0.00161 -0.00215 -3.12532 D36 0.00946 0.00003 0.00077 -0.00028 0.00043 0.00989 D37 -0.37180 0.00032 0.13728 0.01872 0.15587 -0.21593 D38 1.75810 0.00009 0.13234 0.02588 0.15764 1.91574 D39 -2.52447 0.00028 0.12847 0.02476 0.15358 -2.37089 D40 1.00713 -0.00099 0.04753 -0.01713 0.02845 1.03558 D41 -1.07639 0.00102 0.04836 0.01069 0.05833 -1.01806 D42 3.14013 -0.00084 0.05462 -0.01020 0.04355 -3.09951 D43 1.05660 0.00117 0.05545 0.01762 0.07343 1.13003 D44 -1.11514 -0.00089 0.05547 -0.01519 0.03928 -1.07586 D45 3.08452 0.00112 0.05631 0.01263 0.06917 -3.12950 D46 -0.43757 0.00020 -0.12217 0.00432 -0.11847 -0.55604 D47 1.52643 -0.00010 -0.11839 -0.00022 -0.11965 1.40678 Item Value Threshold Converged? Maximum Force 0.002524 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.187313 0.001800 NO RMS Displacement 0.038689 0.001200 NO Predicted change in Energy=-3.508867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877402 -1.026781 -0.585858 2 6 0 -1.574018 -1.515247 -0.711710 3 6 0 -0.502945 -0.632803 -0.899249 4 6 0 -0.741751 0.758699 -0.934586 5 6 0 -2.051879 1.241326 -0.802799 6 6 0 -3.115194 0.350464 -0.635832 7 1 0 1.147869 -1.211368 -2.167312 8 1 0 -3.705670 -1.718088 -0.441491 9 1 0 -1.392951 -2.588415 -0.659225 10 6 0 0.882294 -1.173670 -1.089915 11 6 0 0.411273 1.684250 -1.066008 12 1 0 -2.241322 2.312736 -0.825712 13 1 0 -4.131330 0.730768 -0.538422 14 1 0 0.142655 2.734688 -0.862149 15 8 0 1.927071 -0.400723 -0.479286 16 16 0 1.708829 1.137619 0.125129 17 8 0 1.109730 1.164471 1.454222 18 1 0 1.015032 -2.180688 -0.646517 19 1 0 0.842709 1.658617 -2.082084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397586 0.000000 3 C 2.427237 1.400384 0.000000 4 C 2.805451 2.431702 1.412288 0.000000 5 C 2.423398 2.799168 2.433282 1.402403 0.000000 6 C 1.398516 2.421128 2.803577 2.426755 1.397193 7 H 4.328726 3.101577 2.160533 2.995236 4.256288 8 H 1.088474 2.158265 3.412453 3.893898 3.409355 9 H 2.155847 1.089600 2.161976 3.420973 3.888664 10 C 3.796177 2.508621 1.499259 2.528972 3.811038 11 C 4.289011 3.782021 2.496465 1.484378 2.516462 12 H 3.408006 3.887383 3.421047 2.162313 1.088271 13 H 2.159529 3.407999 3.892904 3.412766 2.157470 14 H 4.831741 4.586016 3.429019 2.166091 2.655114 15 O 4.846262 3.681549 2.476935 2.945194 4.316599 16 S 5.120902 4.302915 3.012588 2.696649 3.874885 17 O 4.986053 4.367454 3.371905 3.049432 3.885335 18 H 4.060323 2.673994 2.182676 3.436462 4.597885 19 H 4.825897 4.218045 2.908692 2.153396 3.192075 6 7 8 9 10 6 C 0.000000 7 H 4.791498 0.000000 8 H 2.159940 5.176105 0.000000 9 H 3.406417 3.259808 2.480634 0.000000 10 C 4.302218 1.110286 4.665433 2.713621 0.000000 11 C 3.794734 3.184344 5.377281 4.655788 2.896573 12 H 2.156436 5.070090 4.305750 4.976819 4.688476 13 H 1.089336 5.856203 2.487464 4.304682 5.391424 14 H 4.043429 4.276127 5.900320 5.543887 3.984244 15 O 5.100315 2.028234 5.784864 3.980065 1.435922 16 S 4.946703 3.329820 6.147595 4.911168 2.738895 17 O 4.783400 4.331464 5.923762 4.981387 3.462840 18 H 4.844132 1.808326 4.747743 2.442291 1.108290 19 H 4.412244 2.887421 5.897579 5.005994 3.001302 11 12 13 14 15 11 C 0.000000 12 H 2.736603 0.000000 13 H 4.671479 2.481388 0.000000 14 H 1.103238 2.421304 4.731536 0.000000 15 O 2.643671 4.985817 6.163439 3.627882 0.000000 16 S 1.844252 4.229503 5.891798 2.445046 1.667166 17 O 2.666378 4.212619 5.623827 2.960809 2.618460 18 H 3.934240 5.552190 5.913823 4.996845 2.007002 19 H 1.104176 3.393758 5.290072 1.770945 2.825895 16 17 18 19 16 S 0.000000 17 O 1.458125 0.000000 18 H 3.476773 3.951223 0.000000 19 H 2.427631 3.580634 4.102537 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.936191 0.439749 -0.473549 2 6 0 -1.848469 1.299645 -0.298365 3 6 0 -0.636792 0.813410 0.208081 4 6 0 -0.508937 -0.558610 0.517548 5 6 0 -1.603510 -1.416014 0.334512 6 6 0 -2.813694 -0.915991 -0.152910 7 1 0 0.552569 2.059775 1.511883 8 1 0 -3.875618 0.824252 -0.866501 9 1 0 -1.945502 2.352447 -0.561842 10 6 0 0.503408 1.757752 0.444597 11 6 0 0.801749 -1.071479 0.989191 12 1 0 -1.509582 -2.474796 0.567948 13 1 0 -3.661956 -1.585773 -0.288914 14 1 0 0.855743 -2.173394 0.988792 15 8 0 1.804790 1.226510 0.151242 16 16 0 2.104898 -0.390182 -0.123869 17 8 0 1.781514 -0.823068 -1.478181 18 1 0 0.447726 2.665554 -0.188730 19 1 0 1.022435 -0.743451 2.020162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9550236 0.7920953 0.6638847 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6133096892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010204 -0.001409 0.003074 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769847870313E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508371 -0.000116768 0.000056476 2 6 -0.000700033 -0.000140346 0.000020129 3 6 -0.000364323 0.002227602 -0.000576487 4 6 0.000334408 -0.002196843 0.000155057 5 6 -0.000457162 -0.000226033 -0.000002097 6 6 0.000338628 0.000286896 -0.000189974 7 1 0.000072662 0.000056724 -0.000064505 8 1 0.000098857 0.000012536 -0.000085836 9 1 -0.000077303 0.000038416 -0.000139373 10 6 0.000173961 0.000250004 0.000754915 11 6 0.000786463 -0.000281795 0.001739620 12 1 -0.000022713 0.000026207 0.000123103 13 1 0.000135933 0.000028358 0.000083234 14 1 -0.000143703 0.000007222 -0.000176710 15 8 0.000507858 -0.001431903 -0.000611466 16 16 -0.000724414 0.002325314 -0.000297810 17 8 -0.000038575 -0.000491161 -0.000688145 18 1 -0.000332153 -0.000595978 0.000396134 19 1 -0.000096761 0.000221549 -0.000496264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325314 RMS 0.000682516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001710455 RMS 0.000358194 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -4.16D-04 DEPred=-3.51D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 3.5231D+00 1.2431D+00 Trust test= 1.19D+00 RLast= 4.14D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 ITU= 0 Eigenvalues --- 0.00171 0.01075 0.01338 0.01477 0.01707 Eigenvalues --- 0.02074 0.02090 0.02105 0.02117 0.02119 Eigenvalues --- 0.02131 0.03835 0.05221 0.05928 0.07066 Eigenvalues --- 0.07140 0.09329 0.09877 0.11256 0.12410 Eigenvalues --- 0.13021 0.15994 0.16000 0.16009 0.16092 Eigenvalues --- 0.16875 0.21685 0.22000 0.22814 0.23479 Eigenvalues --- 0.24622 0.26732 0.29161 0.31305 0.32687 Eigenvalues --- 0.32828 0.32919 0.33746 0.34896 0.34909 Eigenvalues --- 0.35013 0.35047 0.36551 0.40655 0.42361 Eigenvalues --- 0.44488 0.45498 0.46671 0.50227 0.57259 Eigenvalues --- 0.72569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-3.38911887D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42166 -0.42166 Iteration 1 RMS(Cart)= 0.02526843 RMS(Int)= 0.00067420 Iteration 2 RMS(Cart)= 0.00066977 RMS(Int)= 0.00037909 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00037909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64106 -0.00066 0.00100 -0.00228 -0.00124 2.63982 R2 2.64281 -0.00014 -0.00068 -0.00055 -0.00111 2.64170 R3 2.05692 -0.00009 -0.00011 -0.00034 -0.00046 2.05646 R4 2.64634 0.00033 -0.00026 0.00081 0.00048 2.64682 R5 2.05905 -0.00006 0.00023 -0.00029 -0.00006 2.05899 R6 2.66884 -0.00171 0.00053 -0.00494 -0.00452 2.66431 R7 2.83319 0.00025 -0.00142 0.00125 -0.00039 2.83280 R8 2.65016 0.00010 -0.00033 0.00012 -0.00025 2.64991 R9 2.80507 0.00011 -0.00031 0.00019 0.00012 2.80519 R10 2.64031 -0.00066 0.00094 -0.00232 -0.00131 2.63900 R11 2.05653 0.00003 0.00025 0.00000 0.00025 2.05679 R12 2.05855 -0.00011 0.00013 -0.00049 -0.00036 2.05818 R13 2.09814 0.00008 -0.00114 0.00050 -0.00065 2.09749 R14 2.71350 0.00008 0.00272 -0.00295 -0.00051 2.71299 R15 2.09437 0.00066 -0.00137 0.00285 0.00148 2.09584 R16 2.08482 0.00001 -0.00109 0.00011 -0.00098 2.08384 R17 3.48513 -0.00120 -0.00467 -0.00451 -0.00893 3.47620 R18 2.08659 0.00041 0.00147 0.00125 0.00272 2.08931 R19 3.15049 0.00145 -0.00353 0.00518 0.00159 3.15208 R20 2.75546 -0.00062 -0.00072 0.00099 0.00028 2.75573 A1 2.09387 -0.00006 -0.00083 -0.00005 -0.00086 2.09301 A2 2.09396 -0.00003 -0.00021 -0.00036 -0.00057 2.09338 A3 2.09533 0.00009 0.00103 0.00040 0.00143 2.09676 A4 2.10030 -0.00002 0.00121 0.00036 0.00139 2.10170 A5 2.08849 -0.00004 -0.00141 -0.00044 -0.00175 2.08674 A6 2.09439 0.00006 0.00019 0.00007 0.00036 2.09474 A7 2.08851 0.00002 -0.00033 -0.00057 -0.00070 2.08781 A8 2.09022 -0.00036 -0.00809 -0.00271 -0.01007 2.08015 A9 2.10423 0.00035 0.00846 0.00336 0.01087 2.11510 A10 2.08828 0.00014 -0.00095 0.00073 -0.00022 2.08806 A11 2.07741 0.00032 0.00231 0.00334 0.00513 2.08254 A12 2.11695 -0.00046 -0.00129 -0.00395 -0.00475 2.11220 A13 2.09759 0.00001 0.00140 0.00017 0.00146 2.09905 A14 2.09377 0.00003 -0.00028 0.00012 -0.00011 2.09365 A15 2.09182 -0.00004 -0.00111 -0.00029 -0.00135 2.09047 A16 2.09761 -0.00009 -0.00050 -0.00054 -0.00099 2.09662 A17 2.09349 0.00011 0.00087 0.00070 0.00155 2.09504 A18 2.09207 -0.00002 -0.00037 -0.00017 -0.00056 2.09151 A19 1.93549 -0.00005 0.00208 -0.00200 0.00054 1.93603 A20 2.00865 0.00027 0.00171 0.00754 0.00738 2.01603 A21 1.96879 -0.00040 -0.00012 -0.00507 -0.00482 1.96397 A22 1.83060 -0.00034 -0.00406 -0.00328 -0.00682 1.82378 A23 1.90575 0.00017 -0.00019 0.00101 0.00070 1.90645 A24 1.80475 0.00038 0.00015 0.00206 0.00289 1.80764 A25 1.96947 -0.00011 0.00249 -0.00278 -0.00022 1.96925 A26 1.88023 0.00015 -0.00219 0.00474 0.00260 1.88283 A27 1.95035 -0.00019 -0.00129 -0.00175 -0.00322 1.94713 A28 1.91152 0.00015 0.00775 -0.00115 0.00670 1.91823 A29 1.86218 -0.00011 -0.00366 -0.00140 -0.00504 1.85714 A30 1.88867 0.00012 -0.00299 0.00246 -0.00070 1.88797 A31 2.15991 -0.00078 0.00343 -0.00107 0.00006 2.15997 A32 1.70262 0.00039 -0.00395 0.00309 -0.00192 1.70070 A33 1.86939 -0.00042 0.00480 -0.00346 0.00150 1.87089 A34 1.98366 -0.00065 -0.01143 -0.00563 -0.01695 1.96672 D1 -0.00937 -0.00002 -0.00053 -0.00022 -0.00076 -0.01013 D2 3.12793 -0.00001 -0.00107 0.00035 -0.00076 3.12717 D3 3.14029 -0.00001 -0.00027 -0.00011 -0.00038 3.13991 D4 -0.00560 0.00000 -0.00082 0.00046 -0.00038 -0.00597 D5 -0.00715 0.00005 0.00038 0.00307 0.00346 -0.00369 D6 3.14082 0.00008 -0.00070 0.00424 0.00355 -3.13881 D7 3.12637 0.00005 0.00012 0.00296 0.00307 3.12944 D8 -0.00885 0.00007 -0.00096 0.00413 0.00316 -0.00568 D9 0.02173 -0.00006 0.00017 -0.00468 -0.00451 0.01721 D10 -3.09718 -0.00017 -0.00155 -0.00869 -0.01033 -3.10751 D11 -3.11556 -0.00007 0.00072 -0.00525 -0.00451 -3.12007 D12 0.04872 -0.00019 -0.00100 -0.00925 -0.01032 0.03840 D13 -0.01765 0.00011 0.00035 0.00675 0.00711 -0.01054 D14 3.08873 0.00010 0.00218 0.01052 0.01275 3.10148 D15 3.10107 0.00022 0.00182 0.01070 0.01277 3.11383 D16 -0.07574 0.00021 0.00366 0.01447 0.01840 -0.05733 D17 1.71241 -0.00006 -0.03605 -0.02217 -0.05796 1.65444 D18 -2.49665 -0.00036 -0.03861 -0.02271 -0.06134 -2.55799 D19 -0.43145 0.00004 -0.03727 -0.01832 -0.05579 -0.48724 D20 -1.40629 -0.00018 -0.03765 -0.02616 -0.06372 -1.47001 D21 0.66784 -0.00047 -0.04021 -0.02670 -0.06709 0.60074 D22 2.73304 -0.00007 -0.03887 -0.02231 -0.06155 2.67150 D23 0.00132 -0.00008 -0.00048 -0.00394 -0.00446 -0.00314 D24 3.13776 -0.00010 0.00055 -0.00491 -0.00438 3.13338 D25 -3.10425 -0.00009 -0.00244 -0.00795 -0.01040 -3.11464 D26 0.03220 -0.00010 -0.00141 -0.00893 -0.01032 0.02187 D27 -2.92112 -0.00012 -0.00401 0.00298 -0.00100 -2.92213 D28 -0.80890 0.00011 0.00573 0.00303 0.00906 -0.79984 D29 1.26346 0.00024 -0.00010 0.00801 0.00796 1.27142 D30 0.18466 -0.00012 -0.00213 0.00691 0.00481 0.18947 D31 2.29688 0.00011 0.00761 0.00697 0.01487 2.31176 D32 -1.91394 0.00024 0.00177 0.01195 0.01378 -1.90016 D33 0.01112 0.00000 0.00013 -0.00096 -0.00082 0.01030 D34 -3.13684 -0.00002 0.00122 -0.00213 -0.00091 -3.13775 D35 -3.12532 0.00002 -0.00091 0.00001 -0.00090 -3.12622 D36 0.00989 -0.00001 0.00018 -0.00116 -0.00098 0.00891 D37 -0.21593 0.00015 0.06572 0.01902 0.08469 -0.13124 D38 1.91574 0.00001 0.06647 0.01873 0.08492 2.00066 D39 -2.37089 0.00022 0.06476 0.01941 0.08423 -2.28666 D40 1.03558 -0.00045 0.01200 -0.00946 0.00210 1.03768 D41 -1.01806 0.00023 0.02460 -0.00353 0.02091 -0.99715 D42 -3.09951 -0.00039 0.01836 -0.01058 0.00764 -3.09188 D43 1.13003 0.00029 0.03096 -0.00465 0.02645 1.15648 D44 -1.07586 -0.00038 0.01656 -0.01150 0.00486 -1.07100 D45 -3.12950 0.00030 0.02916 -0.00557 0.02367 -3.10583 D46 -0.55604 0.00032 -0.04995 -0.00271 -0.05274 -0.60878 D47 1.40678 -0.00017 -0.05045 -0.00685 -0.05742 1.34936 Item Value Threshold Converged? Maximum Force 0.001710 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.131258 0.001800 NO RMS Displacement 0.025249 0.001200 NO Predicted change in Energy=-9.804846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876830 -1.026327 -0.599737 2 6 0 -1.572694 -1.511327 -0.723913 3 6 0 -0.500761 -0.626852 -0.898394 4 6 0 -0.740998 0.762117 -0.927591 5 6 0 -2.051825 1.242068 -0.794385 6 6 0 -3.115241 0.350609 -0.637360 7 1 0 1.137456 -1.275515 -2.148660 8 1 0 -3.704099 -1.720587 -0.466025 9 1 0 -1.392007 -2.584921 -0.680222 10 6 0 0.881808 -1.179329 -1.072849 11 6 0 0.405520 1.695493 -1.061295 12 1 0 -2.242352 2.313573 -0.808495 13 1 0 -4.130984 0.730940 -0.538122 14 1 0 0.131018 2.742977 -0.852925 15 8 0 1.940544 -0.381464 -0.521858 16 16 0 1.718331 1.148123 0.105224 17 8 0 1.129195 1.128994 1.439056 18 1 0 1.012074 -2.162826 -0.577058 19 1 0 0.824846 1.680111 -2.084192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396930 0.000000 3 C 2.427855 1.400636 0.000000 4 C 2.804959 2.429352 1.409894 0.000000 5 C 2.421598 2.795660 2.430941 1.402270 0.000000 6 C 1.397930 2.419452 2.803404 2.427056 1.396499 7 H 4.309959 3.070900 2.160483 3.028456 4.282966 8 H 1.088233 2.157124 3.412415 3.893177 3.408101 9 H 2.154157 1.089569 2.162396 3.418723 3.885130 10 C 3.791385 2.501311 1.499054 2.534524 3.814040 11 C 4.288958 3.782969 2.498233 1.484444 2.513042 12 H 3.406036 3.884000 3.418672 2.162236 1.088404 13 H 2.159789 3.406924 3.892546 3.412428 2.156346 14 H 4.828966 4.584581 3.428842 2.165593 2.649709 15 O 4.860967 3.695978 2.482330 2.943309 4.318464 16 S 5.132320 4.311728 3.013661 2.695183 3.877138 17 O 4.985010 4.353152 3.347151 3.038625 3.888436 18 H 4.051631 2.669652 2.179711 3.428035 4.585630 19 H 4.819835 4.217088 2.912975 2.152279 3.182879 6 7 8 9 10 6 C 0.000000 7 H 4.797264 0.000000 8 H 2.160083 5.144901 0.000000 9 H 3.404219 3.204534 2.477645 0.000000 10 C 4.301948 1.109944 4.657439 2.701866 0.000000 11 C 3.792650 3.247304 5.377074 4.658140 2.914033 12 H 2.155099 5.108885 4.304467 4.973408 4.693679 13 H 1.089144 5.863119 2.489461 4.303153 5.391024 14 H 4.038328 4.340521 5.897561 5.544000 3.999567 15 O 5.109817 2.022564 5.801583 3.998274 1.435654 16 S 4.954885 3.360273 6.161053 4.922068 2.739464 17 O 4.788802 4.318962 5.925384 4.963967 3.420413 18 H 4.832775 1.809136 4.738164 2.443034 1.109073 19 H 4.402861 2.972811 5.890208 5.007601 3.033555 11 12 13 14 15 11 C 0.000000 12 H 2.730779 0.000000 13 H 4.667327 2.478863 0.000000 14 H 1.102720 2.412312 4.723564 0.000000 15 O 2.638379 4.984175 6.172614 3.625758 0.000000 16 S 1.839525 4.228494 5.899358 2.445643 1.668007 17 O 2.663903 4.221616 5.633575 2.975647 2.604794 18 H 3.935609 5.539223 5.901394 4.991919 2.009565 19 H 1.105617 3.381771 5.277453 1.768360 2.817049 16 17 18 19 16 S 0.000000 17 O 1.458271 0.000000 18 H 3.453504 3.861930 0.000000 19 H 2.423813 3.579055 4.132150 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.941921 0.448249 -0.455540 2 6 0 -1.850280 1.302091 -0.280356 3 6 0 -0.634045 0.807307 0.207233 4 6 0 -0.508338 -0.565610 0.502354 5 6 0 -1.606054 -1.418166 0.316529 6 6 0 -2.819069 -0.911364 -0.154594 7 1 0 0.534874 2.104201 1.479781 8 1 0 -3.883736 0.841250 -0.833409 9 1 0 -1.948488 2.358224 -0.529553 10 6 0 0.505827 1.755919 0.426295 11 6 0 0.798548 -1.091962 0.969874 12 1 0 -1.512538 -2.480226 0.535409 13 1 0 -3.668197 -1.579255 -0.292932 14 1 0 0.845157 -2.193630 0.957763 15 8 0 1.814545 1.214846 0.190497 16 16 0 2.108979 -0.397632 -0.118487 17 8 0 1.778653 -0.777449 -1.487128 18 1 0 0.462412 2.635304 -0.248122 19 1 0 1.013254 -0.781723 2.009125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9673462 0.7909777 0.6627883 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7134372582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005234 -0.000004 0.000489 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771157343838E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351625 -0.000653539 0.000053993 2 6 -0.001071326 -0.000716671 0.000105791 3 6 0.000047803 0.000907681 -0.000106589 4 6 0.000375632 -0.000898584 -0.000203828 5 6 -0.000943504 0.000473901 -0.000056729 6 6 -0.000080261 0.000750003 -0.000099616 7 1 0.000090322 0.000012807 -0.000356665 8 1 -0.000089982 -0.000006365 -0.000047255 9 1 0.000033966 -0.000032388 -0.000099590 10 6 0.000959680 0.000325576 0.000691549 11 6 0.000891543 -0.000230362 0.000383333 12 1 0.000031380 0.000056520 0.000064029 13 1 -0.000016707 -0.000043857 0.000070912 14 1 -0.000105564 0.000247496 0.000243989 15 8 0.000659268 -0.001398004 -0.001143500 16 16 -0.000667114 0.001242477 0.000272833 17 8 0.000023013 0.000261606 0.000152224 18 1 -0.000276456 -0.000426660 0.000308701 19 1 -0.000213319 0.000128362 -0.000233581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001398004 RMS 0.000510909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001568752 RMS 0.000291669 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -1.31D-04 DEPred=-9.80D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 3.5231D+00 7.0163D-01 Trust test= 1.34D+00 RLast= 2.34D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 0 0 Eigenvalues --- 0.00118 0.00975 0.01352 0.01487 0.01692 Eigenvalues --- 0.02061 0.02088 0.02102 0.02117 0.02119 Eigenvalues --- 0.02131 0.03916 0.05265 0.05913 0.07073 Eigenvalues --- 0.07135 0.09323 0.09862 0.11499 0.12474 Eigenvalues --- 0.12928 0.15998 0.15999 0.16015 0.16167 Eigenvalues --- 0.16902 0.21441 0.22000 0.22784 0.23562 Eigenvalues --- 0.24623 0.26759 0.28635 0.31011 0.32658 Eigenvalues --- 0.32810 0.33003 0.33310 0.34896 0.34918 Eigenvalues --- 0.35013 0.35054 0.36571 0.40528 0.42351 Eigenvalues --- 0.44225 0.44910 0.46744 0.50070 0.60801 Eigenvalues --- 0.74879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-1.78700161D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67336 -0.68248 0.00912 Iteration 1 RMS(Cart)= 0.02751681 RMS(Int)= 0.00070277 Iteration 2 RMS(Cart)= 0.00076544 RMS(Int)= 0.00028575 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00028575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63982 -0.00005 -0.00086 0.00006 -0.00076 2.63906 R2 2.64170 0.00076 -0.00073 0.00244 0.00182 2.64352 R3 2.05646 0.00007 -0.00031 0.00037 0.00007 2.05653 R4 2.64682 0.00115 0.00033 0.00287 0.00313 2.64995 R5 2.05899 0.00003 -0.00004 0.00019 0.00014 2.05913 R6 2.66431 -0.00010 -0.00306 -0.00076 -0.00398 2.66033 R7 2.83280 0.00094 -0.00023 0.00178 0.00130 2.83410 R8 2.64991 0.00095 -0.00016 0.00308 0.00288 2.65279 R9 2.80519 0.00045 0.00009 0.00159 0.00188 2.80707 R10 2.63900 -0.00004 -0.00090 0.00026 -0.00057 2.63843 R11 2.05679 0.00005 0.00016 0.00031 0.00048 2.05726 R12 2.05818 0.00001 -0.00025 0.00019 -0.00005 2.05813 R13 2.09749 0.00037 -0.00041 0.00148 0.00107 2.09856 R14 2.71299 -0.00003 -0.00040 -0.00155 -0.00219 2.71081 R15 2.09584 0.00048 0.00103 0.00137 0.00240 2.09824 R16 2.08384 0.00031 -0.00064 0.00126 0.00062 2.08446 R17 3.47620 -0.00035 -0.00591 -0.00310 -0.00875 3.46745 R18 2.08931 0.00013 0.00180 0.00020 0.00200 2.09131 R19 3.15208 0.00157 0.00115 0.00082 0.00198 3.15406 R20 2.75573 0.00013 0.00020 -0.00081 -0.00061 2.75512 A1 2.09301 0.00012 -0.00056 0.00021 -0.00035 2.09266 A2 2.09338 -0.00001 -0.00038 0.00031 -0.00007 2.09331 A3 2.09676 -0.00011 0.00094 -0.00051 0.00042 2.09718 A4 2.10170 -0.00008 0.00091 0.00018 0.00092 2.10262 A5 2.08674 0.00008 -0.00115 0.00047 -0.00060 2.08614 A6 2.09474 0.00000 0.00024 -0.00065 -0.00032 2.09442 A7 2.08781 -0.00013 -0.00047 -0.00037 -0.00064 2.08717 A8 2.08015 0.00016 -0.00660 -0.00245 -0.00839 2.07176 A9 2.11510 -0.00003 0.00714 0.00278 0.00906 2.12416 A10 2.08806 0.00018 -0.00013 0.00046 0.00033 2.08839 A11 2.08254 -0.00002 0.00340 0.00211 0.00507 2.08761 A12 2.11220 -0.00016 -0.00317 -0.00250 -0.00525 2.10695 A13 2.09905 -0.00012 0.00095 -0.00012 0.00073 2.09978 A14 2.09365 0.00003 -0.00007 -0.00029 -0.00030 2.09335 A15 2.09047 0.00009 -0.00088 0.00040 -0.00043 2.09005 A16 2.09662 0.00003 -0.00066 -0.00032 -0.00094 2.09568 A17 2.09504 -0.00007 0.00102 -0.00032 0.00068 2.09572 A18 2.09151 0.00004 -0.00037 0.00065 0.00026 2.09177 A19 1.93603 -0.00012 0.00032 -0.00101 -0.00034 1.93569 A20 2.01603 0.00038 0.00493 0.00415 0.00763 2.02366 A21 1.96397 -0.00035 -0.00324 -0.00393 -0.00688 1.95709 A22 1.82378 -0.00026 -0.00451 -0.00224 -0.00639 1.81739 A23 1.90645 0.00015 0.00048 0.00100 0.00138 1.90783 A24 1.80764 0.00023 0.00194 0.00231 0.00484 1.81249 A25 1.96925 -0.00006 -0.00020 -0.00109 -0.00127 1.96798 A26 1.88283 0.00032 0.00180 0.00295 0.00468 1.88751 A27 1.94713 -0.00027 -0.00214 -0.00163 -0.00381 1.94332 A28 1.91823 -0.00017 0.00435 -0.00199 0.00246 1.92068 A29 1.85714 0.00004 -0.00331 -0.00013 -0.00346 1.85368 A30 1.88797 0.00013 -0.00040 0.00192 0.00145 1.88942 A31 2.15997 -0.00048 -0.00003 -0.00020 -0.00183 2.15813 A32 1.70070 0.00010 -0.00121 -0.00102 -0.00287 1.69783 A33 1.87089 -0.00006 0.00091 -0.00079 0.00014 1.87103 A34 1.96672 0.00016 -0.01116 0.00414 -0.00693 1.95979 D1 -0.01013 -0.00001 -0.00050 0.00012 -0.00041 -0.01054 D2 3.12717 0.00002 -0.00049 0.00111 0.00060 3.12777 D3 3.13991 -0.00002 -0.00025 -0.00070 -0.00097 3.13894 D4 -0.00597 0.00001 -0.00024 0.00029 0.00004 -0.00593 D5 -0.00369 0.00003 0.00232 0.00210 0.00442 0.00073 D6 -3.13881 0.00005 0.00241 0.00128 0.00370 -3.13511 D7 3.12944 0.00004 0.00206 0.00293 0.00498 3.13441 D8 -0.00568 0.00005 0.00215 0.00211 0.00426 -0.00143 D9 0.01721 -0.00004 -0.00304 -0.00312 -0.00614 0.01108 D10 -3.10751 -0.00005 -0.00692 -0.00079 -0.00775 -3.11526 D11 -3.12007 -0.00007 -0.00305 -0.00412 -0.00715 -3.12722 D12 0.03840 -0.00008 -0.00693 -0.00179 -0.00877 0.02963 D13 -0.01054 0.00007 0.00478 0.00391 0.00867 -0.00187 D14 3.10148 0.00005 0.00854 0.00655 0.01506 3.11654 D15 3.11383 0.00008 0.00856 0.00147 0.01016 3.12399 D16 -0.05733 0.00006 0.01231 0.00412 0.01655 -0.04078 D17 1.65444 -0.00010 -0.03825 -0.02791 -0.06600 1.58844 D18 -2.55799 -0.00027 -0.04047 -0.02873 -0.06932 -2.62731 D19 -0.48724 0.00004 -0.03676 -0.02564 -0.06261 -0.54985 D20 -1.47001 -0.00011 -0.04209 -0.02551 -0.06755 -1.53756 D21 0.60074 -0.00028 -0.04431 -0.02633 -0.07087 0.52987 D22 2.67150 0.00004 -0.04060 -0.02324 -0.06416 2.60733 D23 -0.00314 -0.00004 -0.00299 -0.00172 -0.00473 -0.00787 D24 3.13338 -0.00006 -0.00296 -0.00170 -0.00470 3.12868 D25 -3.11464 -0.00003 -0.00695 -0.00449 -0.01137 -3.12602 D26 0.02187 -0.00005 -0.00692 -0.00448 -0.01134 0.01053 D27 -2.92213 0.00005 -0.00059 0.00874 0.00823 -2.91390 D28 -0.79984 0.00003 0.00598 0.00758 0.01377 -0.78607 D29 1.27142 0.00023 0.00536 0.01083 0.01624 1.28766 D30 0.18947 0.00004 0.00329 0.01148 0.01479 0.20426 D31 2.31176 0.00002 0.00985 0.01031 0.02033 2.33209 D32 -1.90016 0.00021 0.00924 0.01356 0.02280 -1.87736 D33 0.01030 -0.00001 -0.00056 -0.00129 -0.00183 0.00847 D34 -3.13775 -0.00002 -0.00064 -0.00047 -0.00111 -3.13886 D35 -3.12622 0.00001 -0.00058 -0.00130 -0.00186 -3.12808 D36 0.00891 0.00000 -0.00066 -0.00048 -0.00114 0.00777 D37 -0.13124 0.00015 0.05561 0.03491 0.09051 -0.04073 D38 2.00066 0.00004 0.05575 0.03451 0.09002 2.09068 D39 -2.28666 0.00019 0.05532 0.03567 0.09098 -2.19568 D40 1.03768 -0.00002 0.00115 -0.00091 0.00006 1.03773 D41 -0.99715 -0.00022 0.01355 -0.00476 0.00873 -0.98842 D42 -3.09188 0.00001 0.00474 -0.00160 0.00309 -3.08879 D43 1.15648 -0.00018 0.01714 -0.00546 0.01176 1.16824 D44 -1.07100 0.00004 0.00291 -0.00175 0.00110 -1.06990 D45 -3.10583 -0.00015 0.01531 -0.00561 0.00977 -3.09605 D46 -0.60878 0.00005 -0.03443 -0.02145 -0.05573 -0.66451 D47 1.34936 0.00009 -0.03758 -0.02156 -0.05914 1.29022 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.138553 0.001800 NO RMS Displacement 0.027465 0.001200 NO Predicted change in Energy=-5.547025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878268 -1.027285 -0.615888 2 6 0 -1.573234 -1.509721 -0.736047 3 6 0 -0.498889 -0.622539 -0.894513 4 6 0 -0.740367 0.764170 -0.918775 5 6 0 -2.053324 1.242986 -0.786421 6 6 0 -3.117356 0.350798 -0.640797 7 1 0 1.124119 -1.343292 -2.126364 8 1 0 -3.705847 -1.723708 -0.495736 9 1 0 -1.392562 -2.583771 -0.702851 10 6 0 0.882186 -1.185006 -1.054148 11 6 0 0.400598 1.705617 -1.054448 12 1 0 -2.243992 2.314799 -0.792444 13 1 0 -4.133318 0.730385 -0.541257 14 1 0 0.121120 2.749460 -0.833091 15 8 0 1.954222 -0.363441 -0.570874 16 16 0 1.732677 1.156653 0.081792 17 8 0 1.161854 1.104993 1.422353 18 1 0 1.010861 -2.140701 -0.503739 19 1 0 0.802518 1.705459 -2.085557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396530 0.000000 3 C 2.429588 1.402291 0.000000 4 C 2.805650 2.428505 1.407786 0.000000 5 C 2.421517 2.794713 2.430666 1.403795 0.000000 6 C 1.398891 2.419694 2.805018 2.428626 1.396197 7 H 4.289580 3.039143 2.161272 3.062021 4.310502 8 H 1.088268 2.156752 3.414114 3.893914 3.408313 9 H 2.153494 1.089645 2.163750 3.417702 3.884283 10 C 3.789191 2.497142 1.499740 2.539742 3.818906 11 C 4.290927 3.786264 2.500993 1.485440 2.511493 12 H 3.406318 3.883304 3.418151 2.163631 1.088657 13 H 2.161047 3.407353 3.894133 3.414056 2.156209 14 H 4.827765 4.584853 3.429076 2.165844 2.645723 15 O 4.878081 3.712706 2.487896 2.941657 4.322903 16 S 5.149481 4.325212 3.016386 2.696502 3.885235 17 O 5.002361 4.356160 3.333212 3.035702 3.903216 18 H 4.046925 2.670141 2.176434 3.417210 4.573672 19 H 4.814146 4.219332 2.920928 2.151256 3.171352 6 7 8 9 10 6 C 0.000000 7 H 4.802807 0.000000 8 H 2.161236 5.111970 0.000000 9 H 3.404477 3.146245 2.476670 0.000000 10 C 4.304171 1.110510 4.653179 2.693405 0.000000 11 C 3.792445 3.311848 5.379156 4.662391 2.930466 12 H 2.154776 5.148315 4.305182 4.972821 4.700012 13 H 1.089116 5.869697 2.491461 4.303660 5.393243 14 H 4.034635 4.407855 5.896500 5.545408 4.013491 15 O 5.122101 2.017108 5.821713 4.018487 1.434497 16 S 4.969341 3.390578 6.181226 4.936958 2.738076 17 O 4.810097 4.311486 5.947699 4.964726 3.384577 18 H 4.823746 1.811518 4.735112 2.452020 1.110342 19 H 4.391793 3.065939 5.883203 5.012759 3.070007 11 12 13 14 15 11 C 0.000000 12 H 2.726464 0.000000 13 H 4.665923 2.478510 0.000000 14 H 1.103048 2.405065 4.718270 0.000000 15 O 2.632222 4.984683 6.185101 3.622040 0.000000 16 S 1.834894 4.233142 5.914372 2.443596 1.669054 17 O 2.659850 4.238956 5.659942 2.978998 2.599442 18 H 3.933175 5.525296 5.891275 4.981344 2.013228 19 H 1.106674 3.365213 5.262900 1.767176 2.810878 16 17 18 19 16 S 0.000000 17 O 1.457948 0.000000 18 H 3.425844 3.777189 0.000000 19 H 2.421525 3.577026 4.163953 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951804 0.455183 -0.437131 2 6 0 -1.856423 1.304232 -0.265222 3 6 0 -0.633286 0.801438 0.201208 4 6 0 -0.508959 -0.571962 0.484362 5 6 0 -1.610709 -1.421900 0.298918 6 6 0 -2.827543 -0.909286 -0.154856 7 1 0 0.511576 2.151974 1.440741 8 1 0 -3.897690 0.855091 -0.797274 9 1 0 -1.956286 2.363747 -0.499277 10 6 0 0.506928 1.754363 0.403862 11 6 0 0.795443 -1.110672 0.947891 12 1 0 -1.516251 -2.486704 0.504934 13 1 0 -3.678224 -1.575053 -0.293674 14 1 0 0.837373 -2.212482 0.916754 15 8 0 1.821336 1.205695 0.233342 16 16 0 2.115519 -0.400828 -0.110578 17 8 0 1.790171 -0.739373 -1.490849 18 1 0 0.477180 2.600990 -0.313910 19 1 0 1.000085 -0.823276 1.996820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9798730 0.7879322 0.6598072 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6521851245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004537 0.000506 0.000035 Ang= -0.52 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) = -0.772001822247E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612595 -0.000308522 -0.000024413 2 6 -0.001082324 -0.000255328 0.000102745 3 6 -0.000112398 -0.000216079 -0.000035743 4 6 -0.000201454 0.000517126 -0.000298481 5 6 -0.000780102 0.000044919 -0.000051841 6 6 0.000386964 0.000550115 -0.000117594 7 1 0.000041067 -0.000035864 -0.000187431 8 1 -0.000088246 0.000093116 -0.000002980 9 1 0.000086583 0.000055400 -0.000020457 10 6 0.000845886 -0.000185829 0.000535529 11 6 0.000102139 -0.000087233 -0.000527366 12 1 0.000116520 -0.000102146 0.000000784 13 1 0.000016737 -0.000141385 0.000036880 14 1 -0.000089694 0.000185352 0.000395117 15 8 0.000690430 -0.001124478 -0.001223450 16 16 -0.000074462 0.000580412 0.000191914 17 8 -0.000088907 0.000469551 0.001162595 18 1 -0.000158414 -0.000065386 0.000047885 19 1 -0.000222918 0.000026261 0.000016307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223450 RMS 0.000422558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001506688 RMS 0.000283217 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= -8.44D-05 DEPred=-5.55D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 3.5231D+00 7.4632D-01 Trust test= 1.52D+00 RLast= 2.49D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 0 0 Eigenvalues --- 0.00064 0.00928 0.01343 0.01515 0.01696 Eigenvalues --- 0.02073 0.02089 0.02103 0.02117 0.02119 Eigenvalues --- 0.02131 0.03918 0.05412 0.06003 0.07079 Eigenvalues --- 0.07144 0.09350 0.09833 0.11583 0.12514 Eigenvalues --- 0.13208 0.15998 0.16000 0.16015 0.16306 Eigenvalues --- 0.16847 0.21018 0.22000 0.22781 0.23738 Eigenvalues --- 0.24627 0.27629 0.27970 0.31029 0.32631 Eigenvalues --- 0.32763 0.33027 0.33389 0.34917 0.34940 Eigenvalues --- 0.35013 0.35066 0.36583 0.40527 0.42520 Eigenvalues --- 0.44133 0.45311 0.48044 0.51738 0.60414 Eigenvalues --- 0.78402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-1.52610407D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65276 -0.32127 -0.35665 0.02516 Iteration 1 RMS(Cart)= 0.03640367 RMS(Int)= 0.00128244 Iteration 2 RMS(Cart)= 0.00136726 RMS(Int)= 0.00058734 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00058733 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63906 -0.00043 -0.00096 -0.00158 -0.00247 2.63659 R2 2.64352 0.00023 0.00086 0.00020 0.00127 2.64479 R3 2.05653 0.00001 -0.00010 0.00000 -0.00010 2.05642 R4 2.64995 0.00054 0.00222 0.00087 0.00295 2.65289 R5 2.05913 -0.00004 0.00006 -0.00016 -0.00010 2.05903 R6 2.66033 0.00068 -0.00413 -0.00039 -0.00483 2.65550 R7 2.83410 0.00094 0.00080 0.00152 0.00182 2.83592 R8 2.65279 0.00022 0.00182 0.00044 0.00218 2.65497 R9 2.80707 0.00004 0.00129 -0.00001 0.00170 2.80878 R10 2.63843 -0.00048 -0.00086 -0.00162 -0.00234 2.63609 R11 2.05726 -0.00012 0.00038 -0.00033 0.00005 2.05732 R12 2.05813 -0.00006 -0.00016 -0.00019 -0.00035 2.05778 R13 2.09856 0.00020 0.00055 0.00061 0.00116 2.09972 R14 2.71081 0.00010 -0.00176 -0.00079 -0.00305 2.70776 R15 2.09824 0.00006 0.00214 0.00023 0.00236 2.10061 R16 2.08446 0.00028 0.00014 0.00084 0.00098 2.08544 R17 3.46745 0.00053 -0.00839 -0.00024 -0.00809 3.45936 R18 2.09131 -0.00010 0.00212 -0.00031 0.00181 2.09312 R19 3.15406 0.00151 0.00203 0.00176 0.00378 3.15783 R20 2.75512 0.00109 -0.00026 0.00137 0.00111 2.75623 A1 2.09266 0.00022 -0.00046 0.00020 -0.00025 2.09241 A2 2.09331 0.00002 -0.00022 0.00075 0.00052 2.09383 A3 2.09718 -0.00024 0.00069 -0.00095 -0.00027 2.09692 A4 2.10262 -0.00009 0.00099 0.00030 0.00095 2.10357 A5 2.08614 0.00015 -0.00089 0.00063 -0.00008 2.08606 A6 2.09442 -0.00005 -0.00010 -0.00093 -0.00086 2.09356 A7 2.08717 -0.00026 -0.00063 -0.00074 -0.00096 2.08620 A8 2.07176 0.00028 -0.00833 -0.00307 -0.01004 2.06171 A9 2.12416 -0.00001 0.00901 0.00382 0.01105 2.13521 A10 2.08839 0.00009 0.00020 0.00016 0.00034 2.08873 A11 2.08761 -0.00011 0.00487 0.00236 0.00634 2.09396 A12 2.10695 0.00002 -0.00492 -0.00249 -0.00656 2.10039 A13 2.09978 -0.00013 0.00088 0.00013 0.00080 2.10058 A14 2.09335 -0.00004 -0.00022 -0.00083 -0.00094 2.09241 A15 2.09005 0.00016 -0.00066 0.00069 0.00014 2.09019 A16 2.09568 0.00017 -0.00091 -0.00006 -0.00088 2.09480 A17 2.09572 -0.00022 0.00091 -0.00086 0.00001 2.09573 A18 2.09177 0.00005 0.00001 0.00091 0.00087 2.09264 A19 1.93569 -0.00016 -0.00017 -0.00073 -0.00013 1.93555 A20 2.02366 0.00022 0.00733 0.00258 0.00689 2.03055 A21 1.95709 -0.00009 -0.00608 -0.00217 -0.00769 1.94940 A22 1.81739 -0.00014 -0.00619 -0.00259 -0.00803 1.80935 A23 1.90783 0.00005 0.00114 0.00026 0.00121 1.90903 A24 1.81249 0.00012 0.00411 0.00277 0.00810 1.82058 A25 1.96798 -0.00003 -0.00105 -0.00114 -0.00209 1.96589 A26 1.88751 0.00032 0.00405 0.00325 0.00711 1.89462 A27 1.94332 -0.00026 -0.00348 -0.00178 -0.00533 1.93799 A28 1.92068 -0.00023 0.00336 -0.00191 0.00167 1.92236 A29 1.85368 0.00013 -0.00371 0.00075 -0.00301 1.85067 A30 1.88942 0.00007 0.00089 0.00078 0.00157 1.89099 A31 2.15813 -0.00027 -0.00138 -0.00086 -0.00548 2.15265 A32 1.69783 -0.00008 -0.00227 -0.00179 -0.00542 1.69241 A33 1.87103 0.00031 0.00030 0.00121 0.00156 1.87259 A34 1.95979 0.00042 -0.00946 0.00484 -0.00441 1.95538 D1 -0.01054 0.00000 -0.00049 0.00028 -0.00025 -0.01079 D2 3.12777 0.00001 0.00021 0.00001 0.00018 3.12796 D3 3.13894 0.00000 -0.00074 -0.00001 -0.00078 3.13816 D4 -0.00593 0.00001 -0.00005 -0.00029 -0.00035 -0.00628 D5 0.00073 -0.00001 0.00401 -0.00033 0.00366 0.00439 D6 -3.13511 0.00002 0.00363 0.00054 0.00419 -3.13092 D7 3.13441 0.00000 0.00426 -0.00003 0.00420 3.13861 D8 -0.00143 0.00002 0.00388 0.00084 0.00473 0.00330 D9 0.01108 0.00001 -0.00551 0.00019 -0.00526 0.00582 D10 -3.11526 0.00001 -0.00839 -0.00095 -0.00941 -3.12467 D11 -3.12722 0.00000 -0.00620 0.00046 -0.00569 -3.13291 D12 0.02963 0.00000 -0.00908 -0.00068 -0.00985 0.01978 D13 -0.00187 -0.00001 0.00800 -0.00062 0.00734 0.00547 D14 3.11654 -0.00005 0.01393 0.00082 0.01468 3.13122 D15 3.12399 -0.00001 0.01076 0.00050 0.01148 3.13547 D16 -0.04078 -0.00005 0.01669 0.00194 0.01882 -0.02196 D17 1.58844 -0.00005 -0.06015 -0.02509 -0.08492 1.50352 D18 -2.62731 -0.00020 -0.06328 -0.02724 -0.09077 -2.71808 D19 -0.54985 0.00006 -0.05714 -0.02335 -0.08094 -0.63079 D20 -1.53756 -0.00004 -0.06297 -0.02622 -0.08908 -1.62664 D21 0.52987 -0.00019 -0.06610 -0.02837 -0.09493 0.43494 D22 2.60733 0.00007 -0.05997 -0.02448 -0.08510 2.52223 D23 -0.00787 0.00000 -0.00453 0.00057 -0.00399 -0.01186 D24 3.12868 -0.00002 -0.00455 0.00020 -0.00440 3.12428 D25 -3.12602 0.00004 -0.01072 -0.00095 -0.01153 -3.13755 D26 0.01053 0.00002 -0.01074 -0.00132 -0.01194 -0.00141 D27 -2.91390 0.00013 0.00528 0.01159 0.01702 -2.89687 D28 -0.78607 0.00004 0.01165 0.01071 0.02276 -0.76331 D29 1.28766 0.00017 0.01325 0.01265 0.02598 1.31364 D30 0.20426 0.00010 0.01138 0.01308 0.02451 0.22877 D31 2.33209 0.00001 0.01775 0.01220 0.03025 2.36233 D32 -1.87736 0.00013 0.01934 0.01414 0.03346 -1.84390 D33 0.00847 0.00001 -0.00147 -0.00010 -0.00153 0.00694 D34 -3.13886 -0.00002 -0.00110 -0.00097 -0.00207 -3.14092 D35 -3.12808 0.00003 -0.00146 0.00028 -0.00112 -3.12921 D36 0.00777 0.00000 -0.00108 -0.00059 -0.00166 0.00612 D37 -0.04073 0.00029 0.08323 0.04037 0.12346 0.08272 D38 2.09068 0.00013 0.08295 0.03910 0.12152 2.21220 D39 -2.19568 0.00018 0.08345 0.03947 0.12286 -2.07282 D40 1.03773 0.00011 0.00002 -0.00158 -0.00194 1.03579 D41 -0.98842 -0.00040 0.01116 -0.00647 0.00460 -0.98382 D42 -3.08879 0.00013 0.00345 -0.00208 0.00123 -3.08756 D43 1.16824 -0.00038 0.01460 -0.00697 0.00777 1.17601 D44 -1.06990 0.00021 0.00134 -0.00178 -0.00058 -1.07048 D45 -3.09605 -0.00031 0.01249 -0.00667 0.00596 -3.09009 D46 -0.66451 -0.00009 -0.05088 -0.02483 -0.07527 -0.73978 D47 1.29022 0.00035 -0.05463 -0.02288 -0.07750 1.21272 Item Value Threshold Converged? Maximum Force 0.001507 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.174043 0.001800 NO RMS Displacement 0.036286 0.001200 NO Predicted change in Energy=-5.467109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879302 -1.028015 -0.636270 2 6 0 -1.573935 -1.507247 -0.750321 3 6 0 -0.497327 -0.617277 -0.890556 4 6 0 -0.740530 0.766630 -0.908654 5 6 0 -2.055783 1.243466 -0.779744 6 6 0 -3.119586 0.350715 -0.648468 7 1 0 1.105090 -1.431520 -2.092894 8 1 0 -3.707416 -1.726146 -0.531172 9 1 0 -1.392386 -2.581362 -0.727279 10 6 0 0.881872 -1.191868 -1.031132 11 6 0 0.393322 1.718179 -1.043355 12 1 0 -2.246388 2.315332 -0.777072 13 1 0 -4.136131 0.728399 -0.549664 14 1 0 0.108192 2.755964 -0.799299 15 8 0 1.967493 -0.342242 -0.640334 16 16 0 1.752127 1.163805 0.050936 17 8 0 1.210939 1.073283 1.402322 18 1 0 1.011372 -2.105704 -0.411640 19 1 0 0.771378 1.741465 -2.084210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395225 0.000000 3 C 2.430467 1.403851 0.000000 4 C 2.805225 2.426964 1.405232 0.000000 5 C 2.420412 2.792752 2.429697 1.404948 0.000000 6 C 1.399565 2.418973 2.805683 2.429112 1.394960 7 H 4.261449 2.997568 2.162487 3.104932 4.344080 8 H 1.088213 2.155849 3.415175 3.893436 3.407092 9 H 2.152228 1.089593 2.164582 3.415679 3.882287 10 C 3.785392 2.491848 1.500702 2.546155 3.824116 11 C 4.291546 3.789372 2.504188 1.486341 2.508577 12 H 3.405639 3.881368 3.416473 2.164116 1.088685 13 H 2.161507 3.406351 3.894605 3.414739 2.155476 14 H 4.823920 4.583331 3.428373 2.165580 2.640232 15 O 4.895071 3.729752 2.492708 2.938534 4.326737 16 S 5.169764 4.340417 3.019719 2.700352 3.898276 17 O 5.030048 4.364463 3.321664 3.040210 3.932155 18 H 4.043416 2.675195 2.172774 3.400954 4.556301 19 H 4.805623 4.223019 2.932250 2.148977 3.153169 6 7 8 9 10 6 C 0.000000 7 H 4.807350 0.000000 8 H 2.161633 5.068136 0.000000 9 H 3.403895 3.069923 2.475726 0.000000 10 C 4.305538 1.111124 4.647255 2.682400 0.000000 11 C 3.790305 3.395401 5.379755 4.666337 2.950797 12 H 2.153772 5.196412 4.304488 4.970856 4.706486 13 H 1.088932 5.875135 2.491773 4.302813 5.394404 14 H 4.028216 4.494688 5.892375 5.544725 4.029604 15 O 5.134065 2.010023 5.842234 4.038564 1.432885 16 S 4.988373 3.427882 6.204617 4.951752 2.734485 17 O 4.845749 4.301369 5.980420 4.966782 3.340792 18 H 4.811953 1.813814 4.735537 2.470613 1.111593 19 H 4.374373 3.190498 5.873317 5.020953 3.118593 11 12 13 14 15 11 C 0.000000 12 H 2.719479 0.000000 13 H 4.662547 2.478145 0.000000 14 H 1.103568 2.395558 4.710374 0.000000 15 O 2.624076 4.983792 6.197477 3.616787 0.000000 16 S 1.830615 4.242609 5.934803 2.441391 1.671052 17 O 2.658142 4.271481 5.702662 2.982382 2.597794 18 H 3.924682 5.503826 5.877753 4.960024 2.018977 19 H 1.107632 3.338389 5.240685 1.766358 2.803088 16 17 18 19 16 S 0.000000 17 O 1.458534 0.000000 18 H 3.384137 3.665548 0.000000 19 H 2.419589 3.577092 4.201881 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962767 0.464206 -0.415789 2 6 0 -1.862917 1.306227 -0.248508 3 6 0 -0.633000 0.793455 0.193269 4 6 0 -0.511540 -0.580645 0.461172 5 6 0 -1.618920 -1.425609 0.277800 6 6 0 -2.838870 -0.905125 -0.154324 7 1 0 0.480633 2.212302 1.386182 8 1 0 -3.912762 0.871904 -0.755642 9 1 0 -1.962540 2.369228 -0.466033 10 6 0 0.508132 1.750853 0.375784 11 6 0 0.789621 -1.136256 0.916679 12 1 0 -1.524175 -2.493211 0.468805 13 1 0 -3.692541 -1.566696 -0.293402 14 1 0 0.826177 -2.237492 0.855007 15 8 0 1.825418 1.192963 0.294077 16 16 0 2.123899 -0.403293 -0.099992 17 8 0 1.812511 -0.689773 -1.495803 18 1 0 0.500353 2.551214 -0.395579 19 1 0 0.980613 -0.882729 1.977855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9956563 0.7836765 0.6560638 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5693782912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006091 0.001046 0.000044 Ang= -0.71 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) = -0.772834237770E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230042 -0.000228690 -0.000037019 2 6 -0.000663857 -0.000257008 0.000074672 3 6 0.000096913 -0.001484079 -0.000040923 4 6 -0.000194990 0.001922265 -0.000381244 5 6 -0.000556020 0.000227829 -0.000055426 6 6 0.000138313 0.000340790 0.000023496 7 1 0.000008642 -0.000089793 -0.000022831 8 1 -0.000146797 0.000082639 0.000043402 9 1 0.000125878 0.000014079 0.000029469 10 6 0.000634289 -0.000665408 0.000436546 11 6 -0.000626079 0.000224230 -0.001106282 12 1 0.000115698 -0.000082923 -0.000073069 13 1 -0.000075042 -0.000148680 -0.000028867 14 1 -0.000016364 0.000087686 0.000508697 15 8 0.000729965 -0.000702023 -0.001071061 16 16 0.000307307 0.000036096 0.000384070 17 8 0.000024592 0.000490983 0.001297581 18 1 -0.000048985 0.000282756 -0.000207137 19 1 -0.000083503 -0.000050747 0.000225925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922265 RMS 0.000509846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001869215 RMS 0.000345779 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -8.32D-05 DEPred=-5.47D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 3.5231D+00 9.9267D-01 Trust test= 1.52D+00 RLast= 3.31D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 0 0 Eigenvalues --- 0.00024 0.00962 0.01331 0.01523 0.01718 Eigenvalues --- 0.02080 0.02094 0.02117 0.02119 0.02127 Eigenvalues --- 0.02142 0.03905 0.05424 0.06042 0.07098 Eigenvalues --- 0.07166 0.09533 0.09912 0.11539 0.12554 Eigenvalues --- 0.13526 0.15998 0.16000 0.16015 0.16314 Eigenvalues --- 0.16765 0.20561 0.22001 0.22836 0.23921 Eigenvalues --- 0.24644 0.27736 0.28366 0.31910 0.32643 Eigenvalues --- 0.32772 0.33042 0.33449 0.34917 0.34942 Eigenvalues --- 0.35022 0.35069 0.36515 0.40574 0.42534 Eigenvalues --- 0.44809 0.45844 0.48136 0.52804 0.63595 Eigenvalues --- 0.82129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.96145449D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35059 0.36242 -0.64495 0.03981 -0.10787 Iteration 1 RMS(Cart)= 0.05186943 RMS(Int)= 0.00288272 Iteration 2 RMS(Cart)= 0.00282702 RMS(Int)= 0.00163616 Iteration 3 RMS(Cart)= 0.00000726 RMS(Int)= 0.00163616 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00163616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63659 0.00004 -0.00123 -0.00135 -0.00239 2.63420 R2 2.64479 0.00032 0.00149 0.00027 0.00235 2.64714 R3 2.05642 0.00006 -0.00005 0.00006 0.00001 2.05644 R4 2.65289 0.00046 0.00323 0.00100 0.00385 2.65675 R5 2.05903 0.00001 0.00012 -0.00011 0.00001 2.05904 R6 2.65550 0.00187 -0.00471 0.00025 -0.00510 2.65040 R7 2.83592 0.00092 0.00117 0.00178 0.00166 2.83758 R8 2.65497 0.00029 0.00272 0.00067 0.00319 2.65816 R9 2.80878 -0.00010 0.00187 -0.00003 0.00310 2.81188 R10 2.63609 -0.00002 -0.00108 -0.00136 -0.00205 2.63404 R11 2.05732 -0.00010 0.00044 -0.00027 0.00017 2.05749 R12 2.05778 0.00002 -0.00015 -0.00012 -0.00027 2.05751 R13 2.09972 0.00004 0.00083 0.00041 0.00124 2.10096 R14 2.70776 0.00033 -0.00197 -0.00112 -0.00449 2.70327 R15 2.10061 -0.00035 0.00229 0.00001 0.00230 2.10291 R16 2.08544 0.00020 0.00044 0.00068 0.00113 2.08657 R17 3.45936 0.00113 -0.01088 0.00072 -0.00875 3.45061 R18 2.09312 -0.00024 0.00262 -0.00041 0.00221 2.09534 R19 3.15783 0.00127 0.00194 0.00225 0.00395 3.16178 R20 2.75623 0.00116 -0.00021 0.00141 0.00120 2.75743 A1 2.09241 0.00026 -0.00061 0.00016 -0.00039 2.09202 A2 2.09383 0.00003 0.00004 0.00090 0.00091 2.09475 A3 2.09692 -0.00029 0.00057 -0.00106 -0.00052 2.09640 A4 2.10357 -0.00005 0.00139 0.00047 0.00095 2.10451 A5 2.08606 0.00015 -0.00093 0.00068 0.00020 2.08626 A6 2.09356 -0.00010 -0.00046 -0.00115 -0.00115 2.09241 A7 2.08620 -0.00031 -0.00093 -0.00082 -0.00064 2.08557 A8 2.06171 0.00037 -0.01226 -0.00300 -0.01157 2.05014 A9 2.13521 -0.00007 0.01324 0.00385 0.01225 2.14746 A10 2.08873 -0.00003 0.00010 -0.00004 -0.00001 2.08872 A11 2.09396 -0.00020 0.00678 0.00303 0.00750 2.10146 A12 2.10039 0.00022 -0.00670 -0.00296 -0.00741 2.09298 A13 2.10058 -0.00011 0.00126 0.00032 0.00104 2.10162 A14 2.09241 -0.00006 -0.00063 -0.00096 -0.00132 2.09109 A15 2.09019 0.00016 -0.00063 0.00064 0.00028 2.09047 A16 2.09480 0.00024 -0.00117 -0.00009 -0.00101 2.09379 A17 2.09573 -0.00029 0.00082 -0.00097 -0.00027 2.09546 A18 2.09264 0.00005 0.00036 0.00105 0.00128 2.09392 A19 1.93555 -0.00014 0.00028 -0.00084 0.00172 1.93727 A20 2.03055 0.00011 0.00880 0.00287 0.00324 2.03379 A21 1.94940 0.00010 -0.00796 -0.00246 -0.00893 1.94048 A22 1.80935 -0.00006 -0.00888 -0.00318 -0.00983 1.79952 A23 1.90903 -0.00003 0.00141 0.00015 0.00104 1.91007 A24 1.82058 0.00002 0.00653 0.00358 0.01330 1.83389 A25 1.96589 0.00001 -0.00101 -0.00163 -0.00231 1.96358 A26 1.89462 0.00027 0.00545 0.00499 0.00995 1.90457 A27 1.93799 -0.00014 -0.00514 -0.00141 -0.00680 1.93119 A28 1.92236 -0.00024 0.00478 -0.00313 0.00219 1.92455 A29 1.85067 0.00020 -0.00480 0.00160 -0.00329 1.84738 A30 1.89099 -0.00011 0.00077 -0.00060 -0.00009 1.89090 A31 2.15265 -0.00008 -0.00235 -0.00260 -0.01405 2.13860 A32 1.69241 -0.00004 -0.00509 -0.00153 -0.01079 1.68162 A33 1.87259 0.00050 0.00198 0.00067 0.00278 1.87537 A34 1.95538 0.00046 -0.01056 0.00483 -0.00513 1.95025 D1 -0.01079 0.00000 -0.00056 0.00026 -0.00040 -0.01119 D2 3.12796 0.00000 0.00017 0.00001 0.00009 3.12805 D3 3.13816 0.00000 -0.00106 -0.00004 -0.00114 3.13702 D4 -0.00628 0.00000 -0.00033 -0.00029 -0.00065 -0.00693 D5 0.00439 -0.00003 0.00477 -0.00075 0.00400 0.00838 D6 -3.13092 -0.00003 0.00417 -0.00041 0.00381 -3.12712 D7 3.13861 -0.00003 0.00526 -0.00044 0.00475 -3.13983 D8 0.00330 -0.00002 0.00466 -0.00010 0.00456 0.00785 D9 0.00582 0.00005 -0.00648 0.00098 -0.00538 0.00044 D10 -3.12467 0.00004 -0.00992 -0.00202 -0.01216 -3.13682 D11 -3.13291 0.00004 -0.00722 0.00123 -0.00588 -3.13879 D12 0.01978 0.00004 -0.01066 -0.00178 -0.01266 0.00713 D13 0.00547 -0.00007 0.00933 -0.00173 0.00754 0.01300 D14 3.13122 -0.00013 0.01731 -0.00017 0.01705 -3.13492 D15 3.13547 -0.00006 0.01260 0.00136 0.01454 -3.13317 D16 -0.02196 -0.00012 0.02059 0.00292 0.02405 0.00209 D17 1.50352 -0.00003 -0.09000 -0.03053 -0.11964 1.38388 D18 -2.71808 -0.00014 -0.09530 -0.03336 -0.12901 -2.84709 D19 -0.63079 0.00004 -0.08635 -0.02840 -0.11593 -0.74673 D20 -1.62664 -0.00004 -0.09336 -0.03359 -0.12658 -1.75322 D21 0.43494 -0.00015 -0.09867 -0.03642 -0.13595 0.29900 D22 2.52223 0.00003 -0.08972 -0.03146 -0.12287 2.39936 D23 -0.01186 0.00004 -0.00520 0.00126 -0.00401 -0.01587 D24 3.12428 0.00004 -0.00505 0.00135 -0.00379 3.12050 D25 -3.13755 0.00010 -0.01348 -0.00037 -0.01361 3.13203 D26 -0.00141 0.00010 -0.01334 -0.00028 -0.01339 -0.01479 D27 -2.89687 0.00025 0.01074 0.01702 0.02807 -2.86881 D28 -0.76331 0.00014 0.01988 0.01549 0.03637 -0.72694 D29 1.31364 0.00009 0.02120 0.01704 0.03838 1.35202 D30 0.22877 0.00019 0.01892 0.01862 0.03767 0.26644 D31 2.36233 0.00008 0.02806 0.01709 0.04597 2.40831 D32 -1.84390 0.00003 0.02938 0.01864 0.04798 -1.79592 D33 0.00694 0.00002 -0.00187 -0.00001 -0.00180 0.00514 D34 -3.14092 0.00001 -0.00127 -0.00036 -0.00161 3.14065 D35 -3.12921 0.00002 -0.00201 -0.00010 -0.00201 -3.13122 D36 0.00612 0.00001 -0.00141 -0.00045 -0.00183 0.00429 D37 0.08272 0.00034 0.13039 0.04888 0.17838 0.26111 D38 2.21220 0.00018 0.12957 0.04719 0.17525 2.38745 D39 -2.07282 0.00013 0.13024 0.04749 0.17756 -1.89526 D40 1.03579 0.00016 0.00257 -0.00526 -0.00394 1.03186 D41 -0.98382 -0.00046 0.01555 -0.01008 0.00518 -0.97863 D42 -3.08756 0.00020 0.00785 -0.00601 0.00130 -3.08626 D43 1.17601 -0.00043 0.02083 -0.01083 0.01042 1.18643 D44 -1.07048 0.00024 0.00515 -0.00613 -0.00150 -1.07198 D45 -3.09009 -0.00038 0.01813 -0.01095 0.00762 -3.08247 D46 -0.73978 -0.00020 -0.08250 -0.02766 -0.10883 -0.84861 D47 1.21272 0.00047 -0.08615 -0.02623 -0.11236 1.10036 Item Value Threshold Converged? Maximum Force 0.001869 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.234025 0.001800 NO RMS Displacement 0.051709 0.001200 NO Predicted change in Energy=-7.218848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881339 -1.029473 -0.663744 2 6 0 -1.574967 -1.504399 -0.768447 3 6 0 -0.496148 -0.610482 -0.885019 4 6 0 -0.741555 0.770376 -0.895044 5 6 0 -2.060317 1.244220 -0.772725 6 6 0 -3.123834 0.350182 -0.660886 7 1 0 1.078233 -1.551539 -2.035214 8 1 0 -3.709980 -1.729662 -0.578219 9 1 0 -1.391396 -2.578364 -0.757346 10 6 0 0.880892 -1.198149 -0.999729 11 6 0 0.384307 1.734415 -1.026013 12 1 0 -2.251401 2.316027 -0.760407 13 1 0 -4.141689 0.724840 -0.565675 14 1 0 0.094755 2.762789 -0.747115 15 8 0 1.976141 -0.314049 -0.744470 16 16 0 1.779872 1.168177 0.006454 17 8 0 1.283537 1.021394 1.370743 18 1 0 1.018389 -2.042303 -0.287799 19 1 0 0.729500 1.791855 -2.078148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393960 0.000000 3 C 2.431801 1.405891 0.000000 4 C 2.805642 2.425943 1.402531 0.000000 5 C 2.419842 2.791145 2.428818 1.406635 0.000000 6 C 1.400806 2.418683 2.806750 2.430359 1.393873 7 H 4.222760 2.940475 2.164997 3.162737 4.388695 8 H 1.088220 2.155274 3.416929 3.893855 3.406346 9 H 2.151223 1.089598 2.165718 3.413988 3.880702 10 C 3.780968 2.485664 1.501582 2.553112 3.829805 11 C 4.293572 3.794076 2.508709 1.487982 2.506119 12 H 3.405662 3.879856 3.414805 2.164902 1.088777 13 H 2.162340 3.405684 3.895515 3.416353 2.155165 14 H 4.821342 4.582283 3.427409 2.165873 2.636483 15 O 4.910547 3.745381 2.493960 2.929936 4.326892 16 S 5.196703 4.358679 3.023014 2.707128 3.919178 17 O 5.068668 4.373421 3.304354 3.049230 3.978124 18 H 4.046608 2.691814 2.168088 3.373027 4.529328 19 H 4.795685 4.229796 2.949066 2.146429 3.128436 6 7 8 9 10 6 C 0.000000 7 H 4.812763 0.000000 8 H 2.162441 5.008148 0.000000 9 H 3.403973 2.964184 2.475523 0.000000 10 C 4.306968 1.111782 4.640719 2.669651 0.000000 11 C 3.788994 3.506781 5.381778 4.671763 2.974427 12 H 2.153042 5.260196 4.304444 4.969375 4.713594 13 H 1.088790 5.881244 2.492210 4.302559 5.395610 14 H 4.023360 4.608671 5.889537 5.544066 4.046090 15 O 5.143728 2.000910 5.862045 4.058029 1.430511 16 S 5.016054 3.472399 6.235205 4.967585 2.723980 17 O 4.899282 4.273486 6.025112 4.964100 3.272251 18 H 4.798040 1.816009 4.747584 2.512946 1.112810 19 H 4.351463 3.361807 5.861727 5.034038 3.182143 11 12 13 14 15 11 C 0.000000 12 H 2.712154 0.000000 13 H 4.660021 2.478504 0.000000 14 H 1.104163 2.388352 4.704637 0.000000 15 O 2.609484 4.978923 6.207987 3.606460 0.000000 16 S 1.825983 4.261080 5.965632 2.439318 1.673142 17 O 2.657339 4.325930 5.768079 2.988475 2.595619 18 H 3.900078 5.468997 5.861800 4.914567 2.027979 19 H 1.108804 3.301055 5.211005 1.765576 2.787050 16 17 18 19 16 S 0.000000 17 O 1.459171 0.000000 18 H 3.312645 3.493895 0.000000 19 H 2.416158 3.577068 4.241412 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976724 0.479070 -0.386394 2 6 0 -1.869120 1.310050 -0.225736 3 6 0 -0.631771 0.781732 0.182155 4 6 0 -0.515691 -0.594223 0.427848 5 6 0 -1.632533 -1.430336 0.248393 6 6 0 -2.856089 -0.896905 -0.153158 7 1 0 0.443512 2.289514 1.303571 8 1 0 -3.931236 0.898352 -0.698377 9 1 0 -1.965822 2.377661 -0.420879 10 6 0 0.512876 1.740847 0.339096 11 6 0 0.782038 -1.173674 0.868559 12 1 0 -1.539755 -2.501584 0.419434 13 1 0 -3.715692 -1.550829 -0.290740 14 1 0 0.813000 -2.272067 0.760156 15 8 0 1.823539 1.169480 0.384503 16 16 0 2.135381 -0.405380 -0.086637 17 8 0 1.845493 -0.613746 -1.501461 18 1 0 0.544146 2.470420 -0.500601 19 1 0 0.955571 -0.970621 1.944710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0192208 0.7778094 0.6515018 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5011886423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009550 0.001547 0.000262 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773877874022E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019055 0.000210720 -0.000032692 2 6 -0.000300591 0.000021136 0.000050988 3 6 -0.000258741 -0.002914188 -0.000288978 4 6 -0.000250917 0.003571276 -0.000398683 5 6 -0.000228514 0.000144718 -0.000084138 6 6 0.000217638 -0.000109275 0.000092875 7 1 -0.000025091 -0.000106817 0.000162198 8 1 -0.000142718 0.000107626 0.000085394 9 1 0.000145694 0.000031599 0.000067535 10 6 0.000465288 -0.001350207 0.000465150 11 6 -0.001800865 0.000623708 -0.001521583 12 1 0.000112635 -0.000129965 -0.000128902 13 1 -0.000088849 -0.000157753 -0.000086095 14 1 0.000033151 -0.000098723 0.000646634 15 8 0.001250255 -0.000903913 -0.001027767 16 16 0.000687106 0.000251342 0.000419420 17 8 0.000136120 0.000396887 0.001638493 18 1 0.000041261 0.000545533 -0.000480041 19 1 0.000026193 -0.000133705 0.000420191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003571276 RMS 0.000821451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003100688 RMS 0.000507196 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -1.04D-04 DEPred=-7.22D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 3.5231D+00 1.4251D+00 Trust test= 1.45D+00 RLast= 4.75D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 1 0 0 Eigenvalues --- 0.00005 0.01022 0.01333 0.01502 0.01725 Eigenvalues --- 0.02080 0.02097 0.02117 0.02119 0.02129 Eigenvalues --- 0.02152 0.04024 0.05446 0.06156 0.07093 Eigenvalues --- 0.07270 0.09504 0.09859 0.11660 0.12661 Eigenvalues --- 0.13623 0.15997 0.16000 0.16016 0.16281 Eigenvalues --- 0.16986 0.20065 0.22003 0.22848 0.24036 Eigenvalues --- 0.24653 0.27605 0.28455 0.32129 0.32671 Eigenvalues --- 0.32793 0.33099 0.33897 0.34919 0.34942 Eigenvalues --- 0.35022 0.35066 0.36721 0.40558 0.42533 Eigenvalues --- 0.44796 0.46546 0.49354 0.54362 0.70015 Eigenvalues --- 0.87638 Eigenvalue 1 is 5.09D-05 Eigenvector: D37 D39 D38 D21 D20 1 0.36842 0.36832 0.36232 -0.29563 -0.27645 D18 D22 D17 D19 D47 1 -0.27307 -0.27038 -0.25389 -0.24782 -0.21934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.66485345D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.62680 2.05365 0.76897 -0.97767 -0.21816 Iteration 1 RMS(Cart)= 0.01310901 RMS(Int)= 0.00148876 Iteration 2 RMS(Cart)= 0.00016677 RMS(Int)= 0.00148259 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00148259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63420 0.00022 0.00166 -0.00171 0.00013 2.63434 R2 2.64714 -0.00008 -0.00134 0.00092 0.00012 2.64726 R3 2.05644 0.00005 -0.00009 0.00007 -0.00002 2.05642 R4 2.65675 0.00005 -0.00117 0.00128 -0.00024 2.65651 R5 2.05904 -0.00001 0.00010 -0.00010 0.00000 2.05904 R6 2.65040 0.00310 0.00049 -0.00041 -0.00063 2.64977 R7 2.83758 0.00126 -0.00046 0.00071 -0.00103 2.83655 R8 2.65816 -0.00007 -0.00086 0.00075 -0.00029 2.65787 R9 2.81188 -0.00059 -0.00204 0.00114 0.00024 2.81212 R10 2.63404 0.00004 0.00137 -0.00154 0.00019 2.63423 R11 2.05749 -0.00015 0.00037 -0.00037 0.00000 2.05749 R12 2.05751 0.00002 0.00015 -0.00016 -0.00001 2.05750 R13 2.10096 -0.00012 -0.00039 0.00071 0.00032 2.10128 R14 2.70327 0.00087 0.00327 -0.00224 -0.00025 2.70303 R15 2.10291 -0.00072 0.00046 -0.00006 0.00040 2.10331 R16 2.08657 0.00006 -0.00089 0.00094 0.00005 2.08662 R17 3.45061 0.00183 -0.00162 0.00077 0.00052 3.45112 R18 2.09534 -0.00040 0.00015 -0.00035 -0.00019 2.09514 R19 3.16178 0.00177 -0.00210 0.00031 -0.00190 3.15988 R20 2.75743 0.00145 -0.00215 0.00146 -0.00070 2.75674 A1 2.09202 0.00034 -0.00008 0.00021 0.00016 2.09218 A2 2.09475 0.00001 -0.00147 0.00114 -0.00035 2.09440 A3 2.09640 -0.00035 0.00155 -0.00134 0.00019 2.09658 A4 2.10451 0.00000 0.00027 0.00004 -0.00057 2.10394 A5 2.08626 0.00015 -0.00146 0.00103 0.00001 2.08627 A6 2.09241 -0.00014 0.00119 -0.00107 0.00056 2.09297 A7 2.08557 -0.00046 -0.00030 -0.00033 0.00041 2.08598 A8 2.05014 0.00052 0.00230 -0.00300 0.00276 2.05291 A9 2.14746 -0.00006 -0.00201 0.00333 -0.00320 2.14426 A10 2.08872 -0.00017 0.00050 -0.00001 0.00041 2.08913 A11 2.10146 -0.00008 -0.00232 0.00204 -0.00243 2.09903 A12 2.09298 0.00025 0.00194 -0.00202 0.00200 2.09498 A13 2.10162 -0.00007 -0.00016 0.00009 -0.00058 2.10104 A14 2.09109 -0.00007 0.00135 -0.00117 0.00044 2.09154 A15 2.09047 0.00014 -0.00120 0.00108 0.00013 2.09060 A16 2.09379 0.00036 -0.00007 0.00002 0.00016 2.09395 A17 2.09546 -0.00036 0.00160 -0.00132 0.00017 2.09563 A18 2.09392 0.00000 -0.00153 0.00130 -0.00033 2.09359 A19 1.93727 -0.00012 -0.00314 0.00041 -0.00068 1.93659 A20 2.03379 -0.00002 0.00841 -0.00095 -0.00025 2.03354 A21 1.94048 0.00026 0.00196 -0.00211 0.00123 1.94171 A22 1.79952 -0.00001 0.00343 -0.00348 0.00192 1.80144 A23 1.91007 -0.00010 0.00063 -0.00009 0.00004 1.91011 A24 1.83389 -0.00004 -0.01176 0.00644 -0.00230 1.83159 A25 1.96358 0.00004 0.00130 -0.00105 0.00047 1.96405 A26 1.90457 0.00022 -0.00699 0.00412 -0.00335 1.90122 A27 1.93119 -0.00007 0.00353 -0.00223 0.00113 1.93231 A28 1.92455 -0.00022 0.00156 -0.00183 0.00024 1.92479 A29 1.84738 0.00029 -0.00117 0.00112 -0.00017 1.84721 A30 1.89090 -0.00028 0.00240 -0.00027 0.00189 1.89279 A31 2.13860 -0.00018 0.01834 -0.00658 0.00374 2.14234 A32 1.68162 0.00017 0.01138 -0.00727 0.00060 1.68222 A33 1.87537 0.00068 -0.00336 0.00201 -0.00136 1.87401 A34 1.95025 0.00035 -0.00553 0.00773 0.00274 1.95300 D1 -0.01119 0.00001 -0.00010 0.00013 -0.00008 -0.01128 D2 3.12805 -0.00001 0.00048 -0.00003 0.00038 3.12843 D3 3.13702 0.00001 0.00029 -0.00019 0.00004 3.13705 D4 -0.00693 -0.00001 0.00087 -0.00035 0.00050 -0.00643 D5 0.00838 -0.00006 0.00110 -0.00074 0.00031 0.00870 D6 -3.12712 -0.00006 0.00079 -0.00009 0.00075 -3.12637 D7 -3.13983 -0.00007 0.00069 -0.00042 0.00019 -3.13964 D8 0.00785 -0.00006 0.00038 0.00024 0.00062 0.00848 D9 0.00044 0.00009 -0.00181 0.00105 -0.00062 -0.00018 D10 -3.13682 0.00001 0.00424 0.00014 0.00421 -3.13262 D11 -3.13879 0.00011 -0.00239 0.00121 -0.00108 -3.13988 D12 0.00713 0.00002 0.00365 0.00029 0.00374 0.01087 D13 0.01300 -0.00013 0.00279 -0.00161 0.00109 0.01410 D14 -3.13492 -0.00023 -0.00067 -0.00046 -0.00128 -3.13620 D15 -3.13317 -0.00004 -0.00383 -0.00066 -0.00398 -3.13715 D16 0.00209 -0.00014 -0.00729 0.00049 -0.00635 -0.00426 D17 1.38388 -0.00001 0.06681 -0.04085 0.02675 1.41063 D18 -2.84709 -0.00013 0.07484 -0.04578 0.02858 -2.81851 D19 -0.74673 0.00001 0.06701 -0.03955 0.02631 -0.72041 D20 -1.75322 -0.00010 0.07321 -0.04179 0.03174 -1.72148 D21 0.29900 -0.00022 0.08125 -0.04672 0.03357 0.33257 D22 2.39936 -0.00007 0.07341 -0.04049 0.03130 2.43066 D23 -0.01587 0.00007 -0.00180 0.00100 -0.00087 -0.01674 D24 3.12050 0.00008 -0.00229 0.00115 -0.00125 3.11925 D25 3.13203 0.00017 0.00135 -0.00015 0.00151 3.13354 D26 -0.01479 0.00018 0.00087 -0.00001 0.00113 -0.01366 D27 -2.86881 0.00039 -0.02877 0.01886 -0.00955 -2.87835 D28 -0.72694 0.00030 -0.03101 0.01876 -0.01131 -0.73824 D29 1.35202 0.00005 -0.03020 0.01964 -0.01039 1.34163 D30 0.26644 0.00029 -0.03208 0.02002 -0.01193 0.25451 D31 2.40831 0.00019 -0.03432 0.01991 -0.01370 2.39461 D32 -1.79592 -0.00005 -0.03350 0.02079 -0.01278 -1.80870 D33 0.00514 0.00003 -0.00010 0.00018 0.00017 0.00531 D34 3.14065 0.00003 0.00022 -0.00048 -0.00027 3.14038 D35 -3.13122 0.00002 0.00038 0.00004 0.00054 -3.13068 D36 0.00429 0.00002 0.00069 -0.00062 0.00011 0.00440 D37 0.26111 0.00037 -0.11079 0.07092 -0.04052 0.22059 D38 2.38745 0.00020 -0.10705 0.06833 -0.04011 2.34734 D39 -1.89526 0.00008 -0.10924 0.06927 -0.04017 -1.93543 D40 1.03186 0.00011 0.00610 -0.00001 0.00515 1.03701 D41 -0.97863 -0.00052 0.00853 -0.00602 0.00231 -0.97632 D42 -3.08626 0.00016 0.00376 0.00024 0.00363 -3.08263 D43 1.18643 -0.00047 0.00619 -0.00576 0.00079 1.18722 D44 -1.07198 0.00023 0.00457 0.00043 0.00463 -1.06735 D45 -3.08247 -0.00040 0.00700 -0.00558 0.00179 -3.08068 D46 -0.84861 -0.00019 0.06676 -0.04641 0.02161 -0.82700 D47 1.10036 0.00075 0.06647 -0.04547 0.02114 1.12150 Item Value Threshold Converged? Maximum Force 0.003101 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.056567 0.001800 NO RMS Displacement 0.013113 0.001200 NO Predicted change in Energy=-5.885330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880479 -1.029281 -0.657615 2 6 0 -1.574543 -1.505208 -0.764127 3 6 0 -0.496052 -0.611619 -0.884648 4 6 0 -0.740903 0.768975 -0.897574 5 6 0 -2.058804 1.244138 -0.772873 6 6 0 -3.122377 0.350544 -0.656813 7 1 0 1.083907 -1.521605 -2.050506 8 1 0 -3.709098 -1.729094 -0.568979 9 1 0 -1.391611 -2.579268 -0.751759 10 6 0 0.881307 -1.195611 -1.006900 11 6 0 0.387684 1.729642 -1.031303 12 1 0 -2.249368 2.316049 -0.761634 13 1 0 -4.139729 0.726009 -0.559509 14 1 0 0.099014 2.761395 -0.764110 15 8 0 1.974410 -0.318737 -0.720191 16 16 0 1.771937 1.167445 0.018930 17 8 0 1.260675 1.033718 1.378648 18 1 0 1.016559 -2.058096 -0.316506 19 1 0 0.740470 1.776460 -2.081337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394030 0.000000 3 C 2.431353 1.405763 0.000000 4 C 2.805189 2.425834 1.402198 0.000000 5 C 2.420096 2.791682 2.428687 1.406482 0.000000 6 C 1.400868 2.418909 2.806287 2.429911 1.393975 7 H 4.230707 2.953369 2.164156 3.147370 4.377020 8 H 1.088211 2.155118 3.416440 3.893392 3.406633 9 H 2.151290 1.089597 2.165948 3.414003 3.881240 10 C 3.781627 2.487164 1.501037 2.550121 3.827715 11 C 4.293272 3.792884 2.506790 1.488111 2.507549 12 H 3.405929 3.880387 3.414746 2.165037 1.088777 13 H 2.162493 3.405933 3.895041 3.415867 2.155048 14 H 4.822649 4.583088 3.427223 2.166336 2.637864 15 O 4.907009 3.742287 2.493193 2.930445 4.325757 16 S 5.189247 4.353754 3.020810 2.704278 3.912468 17 O 5.054848 4.367618 3.303896 3.042629 3.961345 18 H 4.044962 2.686979 2.168657 3.379148 4.535513 19 H 4.796919 4.226544 2.943463 2.147274 3.135503 6 7 8 9 10 6 C 0.000000 7 H 4.810420 0.000000 8 H 2.162603 5.021042 0.000000 9 H 3.404168 2.988910 2.475267 0.000000 10 C 4.306117 1.111950 4.642003 2.673156 0.000000 11 C 3.789813 3.477658 5.381470 4.670197 2.966709 12 H 2.153217 5.243996 4.304778 4.969907 4.710949 13 H 1.088782 5.878878 2.492601 4.302786 5.394774 14 H 4.025056 4.579183 5.891034 5.544799 4.040895 15 O 5.140933 2.002405 5.857836 4.054763 1.430380 16 S 5.007820 3.462216 6.227143 4.963855 2.725726 17 O 4.880673 4.280189 6.010409 4.962552 3.287045 18 H 4.800849 1.816347 4.743819 2.502069 1.113022 19 H 4.357074 3.316042 5.863002 5.028510 3.163457 11 12 13 14 15 11 C 0.000000 12 H 2.714892 0.000000 13 H 4.661259 2.478416 0.000000 14 H 1.104191 2.390238 4.706549 0.000000 15 O 2.609664 4.978365 6.204838 3.606418 0.000000 16 S 1.826256 4.254346 5.956278 2.439774 1.672134 17 O 2.655991 4.306458 5.745911 2.987597 2.596859 18 H 3.905557 5.477003 5.864946 4.926432 2.026280 19 H 1.108702 3.312386 5.218788 1.765403 2.786607 16 17 18 19 16 S 0.000000 17 O 1.458802 0.000000 18 H 3.329749 3.534466 0.000000 19 H 2.417839 3.576838 4.230210 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973088 0.475240 -0.392316 2 6 0 -1.867605 1.309098 -0.231353 3 6 0 -0.631164 0.784286 0.183323 4 6 0 -0.513786 -0.589928 0.436139 5 6 0 -1.627899 -1.429255 0.255935 6 6 0 -2.850853 -0.899557 -0.152686 7 1 0 0.451752 2.271275 1.323379 8 1 0 -3.927096 0.891632 -0.709634 9 1 0 -1.965745 2.375714 -0.431154 10 6 0 0.512197 1.742988 0.346807 11 6 0 0.785382 -1.162147 0.882460 12 1 0 -1.533732 -2.499659 0.431446 13 1 0 -3.708508 -1.555842 -0.291125 14 1 0 0.817541 -2.261953 0.789567 15 8 0 1.824706 1.174624 0.363180 16 16 0 2.132102 -0.404933 -0.091286 17 8 0 1.832482 -0.633742 -1.500533 18 1 0 0.533269 2.490149 -0.477889 19 1 0 0.962281 -0.943785 1.954955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0141492 0.7797589 0.6530948 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5715980623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002635 -0.000600 -0.000072 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773370153267E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009780 0.000223481 -0.000014229 2 6 -0.000345785 0.000022540 0.000071798 3 6 -0.000354844 -0.003214973 -0.000498543 4 6 -0.000215418 0.004069423 -0.000371975 5 6 -0.000294884 0.000141636 -0.000056595 6 6 0.000269825 -0.000095193 0.000111590 7 1 -0.000049166 -0.000132311 0.000233583 8 1 -0.000167172 0.000130989 0.000089512 9 1 0.000178756 0.000055568 0.000091934 10 6 0.000432127 -0.001804161 0.000375158 11 6 -0.002075239 0.000741480 -0.001587738 12 1 0.000131011 -0.000143619 -0.000147540 13 1 -0.000107000 -0.000182735 -0.000103291 14 1 0.000032896 -0.000137970 0.000624458 15 8 0.001558648 -0.000917064 -0.000874493 16 16 0.000784407 0.000402053 0.000297307 17 8 0.000102455 0.000352619 0.001821832 18 1 0.000085258 0.000650722 -0.000556378 19 1 0.000043903 -0.000162485 0.000493608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004069423 RMS 0.000925829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003532953 RMS 0.000575374 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= 5.08D-05 DEPred=-5.89D-05 R=-8.63D-01 Trust test=-8.63D-01 RLast= 1.10D-01 DXMaxT set to 1.05D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 1 0 0 Eigenvalues --- 0.00003 0.00903 0.01261 0.01462 0.01687 Eigenvalues --- 0.02038 0.02081 0.02102 0.02117 0.02119 Eigenvalues --- 0.02137 0.04130 0.05560 0.06222 0.06818 Eigenvalues --- 0.07167 0.09012 0.09568 0.11733 0.12661 Eigenvalues --- 0.13293 0.15997 0.15999 0.16012 0.16402 Eigenvalues --- 0.17649 0.20701 0.21939 0.22221 0.24219 Eigenvalues --- 0.24625 0.25759 0.27768 0.31186 0.32689 Eigenvalues --- 0.32756 0.33099 0.33273 0.34916 0.34927 Eigenvalues --- 0.35023 0.35086 0.36917 0.38633 0.41555 Eigenvalues --- 0.42586 0.45574 0.48967 0.50384 0.58724 Eigenvalues --- 0.77164 Eigenvalue 1 is 2.98D-05 Eigenvector: D37 D39 D38 D21 D20 1 -0.37000 -0.36824 -0.36513 0.29702 0.27917 D22 D18 D17 D19 D47 1 0.27322 0.26752 0.24966 0.24372 0.21134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.06371473D-05. DidBck=F Rises=F En-DIIS coefs: 0.80769 0.00000 0.00000 0.00000 0.19231 Iteration 1 RMS(Cart)= 0.12104311 RMS(Int)= 0.24971937 Iteration 2 RMS(Cart)= 0.09949404 RMS(Int)= 0.17984251 Iteration 3 RMS(Cart)= 0.07531684 RMS(Int)= 0.11581333 Iteration 4 RMS(Cart)= 0.07098359 RMS(Int)= 0.06119010 Iteration 5 RMS(Cart)= 0.04523966 RMS(Int)= 0.03668760 Iteration 6 RMS(Cart)= 0.01237223 RMS(Int)= 0.03552386 Iteration 7 RMS(Cart)= 0.00057894 RMS(Int)= 0.03552159 Iteration 8 RMS(Cart)= 0.00003095 RMS(Int)= 0.03552158 Iteration 9 RMS(Cart)= 0.00000278 RMS(Int)= 0.03552158 Iteration 10 RMS(Cart)= 0.00000015 RMS(Int)= 0.03552158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63434 0.00024 0.00105 -0.00983 -0.00410 2.63023 R2 2.64726 -0.00009 -0.00107 0.00378 0.01689 2.66415 R3 2.05642 0.00005 0.00001 0.00023 0.00024 2.05666 R4 2.65651 0.00005 -0.00186 0.01534 0.00401 2.66052 R5 2.05904 -0.00002 -0.00001 0.00023 0.00022 2.05926 R6 2.64977 0.00353 0.00280 -0.00420 -0.01132 2.63845 R7 2.83655 0.00152 -0.00072 0.02321 -0.00996 2.82659 R8 2.65787 -0.00006 -0.00153 0.01411 0.00795 2.66581 R9 2.81212 -0.00071 -0.00133 0.00484 0.04122 2.85334 R10 2.63423 0.00002 0.00092 -0.00981 0.00053 2.63476 R11 2.05749 -0.00017 -0.00014 0.00050 0.00036 2.05785 R12 2.05750 0.00003 0.00013 -0.00072 -0.00059 2.05691 R13 2.10128 -0.00019 -0.00073 -0.00107 -0.00180 2.09948 R14 2.70303 0.00119 0.00192 -0.01195 -0.04409 2.65893 R15 2.10331 -0.00084 -0.00143 0.00058 -0.00085 2.10245 R16 2.08662 0.00001 -0.00053 0.00319 0.00266 2.08928 R17 3.45112 0.00201 0.00482 -0.03421 -0.00045 3.45067 R18 2.09514 -0.00046 -0.00112 0.01027 0.00915 2.10429 R19 3.15988 0.00197 -0.00150 0.05105 0.03819 3.19806 R20 2.75674 0.00163 -0.00019 0.01607 0.01588 2.77261 A1 2.09218 0.00038 0.00016 -0.00432 -0.00212 2.09006 A2 2.09440 0.00003 -0.00020 0.00854 0.00731 2.10171 A3 2.09658 -0.00041 0.00003 -0.00419 -0.00518 2.09140 A4 2.10394 0.00001 -0.00043 0.01334 -0.00895 2.09499 A5 2.08627 0.00018 0.00009 -0.00015 0.01084 2.09712 A6 2.09297 -0.00019 0.00034 -0.01319 -0.00192 2.09105 A7 2.08598 -0.00053 0.00035 -0.00904 0.01904 2.10502 A8 2.05291 0.00054 0.00524 -0.08408 0.00749 2.06040 A9 2.14426 0.00000 -0.00561 0.09396 -0.03014 2.11412 A10 2.08913 -0.00020 -0.00021 -0.00819 -0.01082 2.07831 A11 2.09903 -0.00005 -0.00317 0.07010 0.01606 2.11510 A12 2.09498 0.00025 0.00331 -0.06137 -0.00699 2.08800 A13 2.10104 -0.00006 -0.00038 0.01412 0.00138 2.10242 A14 2.09154 -0.00009 0.00041 -0.01171 -0.00514 2.08640 A15 2.09060 0.00015 -0.00002 -0.00237 0.00376 2.09436 A16 2.09395 0.00040 0.00051 -0.00593 0.00140 2.09535 A17 2.09563 -0.00041 -0.00011 -0.00334 -0.00688 2.08875 A18 2.09359 0.00001 -0.00040 0.00932 0.00549 2.09908 A19 1.93659 -0.00010 -0.00011 0.01605 0.07942 2.01601 A20 2.03354 -0.00013 -0.00337 0.01626 -0.16007 1.87347 A21 1.94171 0.00034 0.00428 -0.05205 -0.03370 1.90801 A22 1.80144 0.00003 0.00430 -0.06564 0.00583 1.80727 A23 1.91011 -0.00013 -0.00070 0.00293 -0.00634 1.90378 A24 1.83159 -0.00003 -0.00461 0.08493 0.12278 1.95437 A25 1.96405 0.00003 0.00100 -0.01877 -0.00473 1.95932 A26 1.90122 0.00022 -0.00354 0.09680 0.06916 1.97037 A27 1.93231 -0.00005 0.00285 -0.04052 -0.03847 1.89385 A28 1.92479 -0.00018 -0.00126 -0.00359 0.00436 1.92915 A29 1.84721 0.00029 0.00191 -0.00441 -0.00563 1.84158 A30 1.89279 -0.00034 -0.00093 -0.03470 -0.03088 1.86191 A31 2.14234 -0.00020 0.00339 -0.11316 -0.26573 1.87660 A32 1.68222 0.00030 0.00355 -0.04032 -0.12426 1.55796 A33 1.87401 0.00071 -0.00060 0.03317 0.00725 1.88126 A34 1.95300 0.00028 0.00264 -0.06476 -0.04948 1.90351 D1 -0.01128 0.00000 0.00022 0.00147 0.00212 -0.00916 D2 3.12843 -0.00002 -0.00024 -0.00302 -0.00482 3.12361 D3 3.13705 0.00001 0.00055 -0.00238 -0.00079 3.13626 D4 -0.00643 -0.00002 0.00009 -0.00688 -0.00773 -0.01416 D5 0.00870 -0.00008 -0.00238 0.00790 0.00683 0.01553 D6 -3.12637 -0.00007 -0.00239 -0.00098 -0.00330 -3.12967 D7 -3.13964 -0.00008 -0.00271 0.01181 0.00978 -3.12987 D8 0.00848 -0.00007 -0.00272 0.00293 -0.00036 0.00812 D9 -0.00018 0.00012 0.00334 -0.00925 -0.00879 -0.00897 D10 -3.13262 -0.00003 0.00483 -0.11009 -0.10867 3.04190 D11 -3.13988 0.00014 0.00381 -0.00475 -0.00189 3.14142 D12 0.01087 0.00000 0.00529 -0.10559 -0.10177 -0.09090 D13 0.01410 -0.00016 -0.00474 0.00746 0.00635 0.02044 D14 -3.13620 -0.00027 -0.00875 0.07886 0.07940 -3.05680 D15 -3.13715 -0.00001 -0.00619 0.11281 0.10954 -3.02761 D16 -0.00426 -0.00012 -0.01021 0.18422 0.18259 0.17833 D17 1.41063 0.00001 0.04689 -0.85899 -0.79140 0.61923 D18 -2.81851 -0.00012 0.05010 -0.92179 -0.84016 2.62452 D19 -0.72041 0.00001 0.04484 -0.83772 -0.81480 -1.53522 D20 -1.72148 -0.00014 0.04836 -0.96283 -0.89210 -2.61358 D21 0.33257 -0.00026 0.05157 -1.02564 -0.94086 -0.60829 D22 2.43066 -0.00013 0.04631 -0.94157 -0.91550 1.51516 D23 -0.01674 0.00008 0.00261 0.00175 0.00273 -0.01401 D24 3.11925 0.00009 0.00272 0.00940 0.01235 3.13160 D25 3.13354 0.00020 0.00673 -0.07015 -0.06928 3.06426 D26 -0.01366 0.00021 0.00683 -0.06251 -0.05966 -0.07332 D27 -2.87835 0.00040 -0.00842 0.27774 0.26807 -2.61028 D28 -0.73824 0.00035 -0.01185 0.32947 0.32271 -0.41554 D29 1.34163 0.00004 -0.01350 0.32285 0.30285 1.64448 D30 0.25451 0.00028 -0.01251 0.34966 0.34150 0.59601 D31 2.39461 0.00023 -0.01593 0.40139 0.39614 2.79075 D32 -1.80870 -0.00008 -0.01759 0.39476 0.37628 -1.43242 D33 0.00531 0.00004 0.00096 -0.00955 -0.00920 -0.00389 D34 3.14038 0.00004 0.00097 -0.00073 0.00095 3.14134 D35 -3.13068 0.00003 0.00086 -0.01716 -0.01883 3.13367 D36 0.00440 0.00003 0.00087 -0.00834 -0.00868 -0.00429 D37 0.22059 0.00038 -0.06766 1.27546 1.13566 1.35625 D38 2.34734 0.00020 -0.06667 1.25713 1.14934 -2.78650 D39 -1.93543 0.00005 -0.06755 1.26635 1.19750 -0.73792 D40 1.03701 0.00010 0.00013 -0.12147 -0.14813 0.88888 D41 -0.97632 -0.00052 -0.00400 -0.04429 -0.05137 -1.02769 D42 -3.08263 0.00017 -0.00178 -0.08190 -0.10079 3.09976 D43 1.18722 -0.00045 -0.00591 -0.00473 -0.00403 1.18320 D44 -1.06735 0.00023 -0.00070 -0.10886 -0.12239 -1.18974 D45 -3.08068 -0.00039 -0.00484 -0.03168 -0.02563 -3.10631 D46 -0.82700 -0.00017 0.04197 -0.71202 -0.59020 -1.41720 D47 1.12150 0.00085 0.04382 -0.71244 -0.64342 0.47808 Item Value Threshold Converged? Maximum Force 0.003533 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 1.465644 0.001800 NO RMS Displacement 0.375158 0.001200 NO Predicted change in Energy=-4.588540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909597 -1.050847 -0.847265 2 6 0 -1.597151 -1.512495 -0.887797 3 6 0 -0.527246 -0.597795 -0.860022 4 6 0 -0.768017 0.776298 -0.802637 5 6 0 -2.100143 1.237218 -0.747559 6 6 0 -3.161996 0.333870 -0.767203 7 1 0 1.037955 -2.094697 -1.320851 8 1 0 -3.741468 -1.752119 -0.873404 9 1 0 -1.394263 -2.582210 -0.932768 10 6 0 0.862744 -1.143556 -0.774089 11 6 0 0.363980 1.772395 -0.881594 12 1 0 -2.296343 2.306983 -0.693155 13 1 0 -4.188644 0.692929 -0.724323 14 1 0 0.147467 2.698057 -0.317134 15 8 0 1.713183 -0.229144 -1.422458 16 16 0 1.967544 1.067774 -0.365421 17 8 0 1.825441 0.594888 1.016199 18 1 0 1.138220 -1.282511 0.294844 19 1 0 0.481336 2.090817 -1.942166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391860 0.000000 3 C 2.425080 1.407887 0.000000 4 C 2.815459 2.435835 1.396208 0.000000 5 C 2.429073 2.798855 2.419488 1.410687 0.000000 6 C 1.409807 2.423292 2.796161 2.434775 1.394257 7 H 4.110605 2.733181 2.214257 3.431136 4.612806 8 H 1.088337 2.157712 3.415240 3.903756 3.412612 9 H 2.156065 1.089713 2.166775 3.418873 3.888521 10 C 3.774189 2.490006 1.495765 2.519134 3.800985 11 C 4.322982 3.825778 2.532301 1.509921 2.525130 12 H 3.416848 3.887824 3.405185 2.165817 1.088969 13 H 2.166063 3.406825 3.884613 3.422539 2.158385 14 H 4.866308 4.593267 3.407727 2.183342 2.714971 15 O 4.730342 3.590427 2.339180 2.747990 4.140913 16 S 5.339216 4.431446 3.040186 2.785572 4.089110 17 O 5.348038 4.447516 3.236948 3.172869 4.351280 18 H 4.212232 2.988944 2.139236 3.012789 4.233513 19 H 4.750503 4.291347 3.068698 2.141814 2.969806 6 7 8 9 10 6 C 0.000000 7 H 4.883037 0.000000 8 H 2.167583 4.812531 0.000000 9 H 3.414060 2.510770 2.490370 0.000000 10 C 4.287349 1.110998 4.645318 2.681228 0.000000 11 C 3.809848 3.949884 5.410820 4.696447 2.960252 12 H 2.155925 5.557548 4.312446 4.977486 4.678953 13 H 1.088471 5.953490 2.490071 4.310284 5.375098 14 H 4.092002 4.977038 5.936103 5.535084 3.934262 15 O 4.951132 1.986592 5.689827 3.928478 1.407046 16 S 5.197328 3.431939 6.387696 4.994598 2.505508 17 O 5.303128 3.649082 6.330048 4.925333 2.674715 18 H 4.715133 1.811124 5.039513 3.099954 1.112570 19 H 4.212038 4.267831 5.808828 5.135556 3.459919 11 12 13 14 15 11 C 0.000000 12 H 2.720040 0.000000 13 H 4.681492 2.487357 0.000000 14 H 1.105597 2.503305 4.794601 0.000000 15 O 2.473669 4.800013 6.014081 3.498816 0.000000 16 S 1.826018 4.452391 6.178023 2.443938 1.692342 17 O 2.669084 4.779358 6.261648 3.002781 2.576563 18 H 3.363912 5.065258 5.772048 4.147412 2.095063 19 H 1.113542 3.053237 5.024534 1.766618 2.677641 16 17 18 19 16 S 0.000000 17 O 1.467204 0.000000 18 H 2.578288 2.125382 0.000000 19 H 2.396154 3.577198 4.100616 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.033734 0.595273 -0.192952 2 6 0 -1.869924 1.349272 -0.073344 3 6 0 -0.629309 0.707282 0.102353 4 6 0 -0.552601 -0.685214 0.169181 5 6 0 -1.733876 -1.444245 0.033169 6 6 0 -2.963218 -0.812069 -0.148566 7 1 0 0.500522 2.557828 0.551680 8 1 0 -3.996694 1.085183 -0.324002 9 1 0 -1.914720 2.436905 -0.123557 10 6 0 0.606203 1.550357 0.095446 11 6 0 0.753250 -1.383016 0.465301 12 1 0 -1.681462 -2.531158 0.074711 13 1 0 -3.872711 -1.400797 -0.253404 14 1 0 0.815458 -2.376777 -0.015233 15 8 0 1.553156 0.913459 0.918502 16 16 0 2.212124 -0.371917 0.036691 17 8 0 2.136169 -0.059675 -1.394890 18 1 0 0.970536 1.660956 -0.949945 19 1 0 0.809737 -1.577572 1.560260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2366672 0.7500373 0.6357193 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 346.0607775343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996939 -0.076589 0.015612 0.001989 Ang= -8.97 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) = -0.674992353224E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 0.9980 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 -0.001819499 0.006581742 0.000097021 2 6 -0.001041690 0.002601334 0.000464055 3 6 -0.011526476 -0.012607380 0.005397600 4 6 0.003601883 0.013864669 -0.002597084 5 6 0.001600726 -0.000271515 -0.000853578 6 6 0.003035236 -0.005358050 -0.000430489 7 1 -0.003084921 0.000397139 0.000632399 8 1 0.000307235 0.000387834 0.000077525 9 1 -0.000240761 0.000638724 -0.000225327 10 6 -0.010076072 -0.019863581 -0.007836526 11 6 -0.009660907 0.004129226 0.002428386 12 1 -0.000178299 -0.000631403 0.000111777 13 1 0.000446600 0.000004930 0.000120598 14 1 -0.001109968 -0.002179710 0.000934712 15 8 0.026414644 -0.005100645 -0.002491535 16 16 -0.001602117 0.023619918 -0.002317448 17 8 0.003599882 -0.000179294 0.002231803 18 1 0.001913305 -0.005363704 0.003148271 19 1 -0.000578799 -0.000670234 0.001107839 ------------------------------------------------------------------- Cartesian Forces: Max 0.026414644 RMS 0.006856068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026119387 RMS 0.004952981 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 25 DE= 9.89D-03 DEPred=-4.59D-03 R=-2.16D+00 Trust test=-2.16D+00 RLast= 3.10D+00 DXMaxT set to 5.24D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53933. Iteration 1 RMS(Cart)= 0.10562119 RMS(Int)= 0.09262302 Iteration 2 RMS(Cart)= 0.07514551 RMS(Int)= 0.03034849 Iteration 3 RMS(Cart)= 0.03509019 RMS(Int)= 0.00850907 Iteration 4 RMS(Cart)= 0.00133138 RMS(Int)= 0.00842346 Iteration 5 RMS(Cart)= 0.00000485 RMS(Int)= 0.00842346 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00842346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63023 0.00030 0.00214 0.00000 0.00101 2.63125 R2 2.66415 -0.00659 -0.00917 0.00000 -0.01243 2.65172 R3 2.05666 -0.00049 -0.00012 0.00000 -0.00012 2.05654 R4 2.66052 -0.00137 -0.00203 0.00000 0.00005 2.66057 R5 2.05926 -0.00066 -0.00012 0.00000 -0.00012 2.05914 R6 2.63845 0.01465 0.00644 0.00000 0.00930 2.64775 R7 2.82659 0.01314 0.00593 0.00000 0.01252 2.83910 R8 2.66581 -0.00330 -0.00413 0.00000 -0.00301 2.66281 R9 2.85334 -0.00399 -0.02236 0.00000 -0.02961 2.82373 R10 2.63476 -0.00231 -0.00039 0.00000 -0.00249 2.63227 R11 2.05785 -0.00058 -0.00020 0.00000 -0.00020 2.05766 R12 2.05691 -0.00041 0.00032 0.00000 0.00032 2.05724 R13 2.09948 -0.00114 0.00080 0.00000 0.00080 2.10028 R14 2.65893 0.02612 0.02391 0.00000 0.03122 2.69015 R15 2.10245 0.00417 0.00024 0.00000 0.00024 2.10270 R16 2.08928 -0.00113 -0.00146 0.00000 -0.00146 2.08781 R17 3.45067 0.00398 -0.00004 0.00000 -0.00534 3.44533 R18 2.10429 -0.00131 -0.00483 0.00000 -0.00483 2.09946 R19 3.19806 0.01913 -0.01957 0.00000 -0.01912 3.17895 R20 2.77261 0.00181 -0.00819 0.00000 -0.00819 2.76443 A1 2.09006 0.00151 0.00106 0.00000 0.00058 2.09064 A2 2.10171 -0.00065 -0.00376 0.00000 -0.00352 2.09820 A3 2.09140 -0.00086 0.00269 0.00000 0.00293 2.09434 A4 2.09499 0.00058 0.00514 0.00000 0.01007 2.10506 A5 2.09712 -0.00041 -0.00585 0.00000 -0.00831 2.08880 A6 2.09105 -0.00017 0.00073 0.00000 -0.00174 2.08931 A7 2.10502 -0.00346 -0.01049 0.00000 -0.01656 2.08845 A8 2.06040 0.00516 -0.00553 0.00000 -0.02545 2.03494 A9 2.11412 -0.00164 0.01798 0.00000 0.04502 2.15914 A10 2.07831 -0.00168 0.00562 0.00000 0.00573 2.08404 A11 2.11510 0.00822 -0.00735 0.00000 0.00544 2.12054 A12 2.08800 -0.00664 0.00269 0.00000 -0.00967 2.07833 A13 2.10242 0.00100 -0.00043 0.00000 0.00257 2.10499 A14 2.08640 -0.00020 0.00253 0.00000 0.00104 2.08744 A15 2.09436 -0.00080 -0.00210 0.00000 -0.00360 2.09076 A16 2.09535 0.00203 -0.00084 0.00000 -0.00231 2.09304 A17 2.08875 -0.00086 0.00362 0.00000 0.00436 2.09311 A18 2.09908 -0.00118 -0.00278 0.00000 -0.00204 2.09704 A19 2.01601 0.00244 -0.04247 0.00000 -0.05421 1.96180 A20 1.87347 -0.00353 0.08646 0.00000 0.12968 2.00316 A21 1.90801 -0.00178 0.01751 0.00000 0.00900 1.91702 A22 1.80727 0.00515 -0.00418 0.00000 -0.01977 1.78750 A23 1.90378 -0.00172 0.00339 0.00000 0.00661 1.91038 A24 1.95437 -0.00027 -0.06498 0.00000 -0.07639 1.87798 A25 1.95932 -0.00009 0.00230 0.00000 -0.00058 1.95874 A26 1.97037 0.00432 -0.03549 0.00000 -0.02989 1.94048 A27 1.89385 -0.00414 0.02014 0.00000 0.02024 1.91409 A28 1.92915 -0.00124 -0.00248 0.00000 -0.00593 1.92322 A29 1.84158 0.00126 0.00313 0.00000 0.00377 1.84535 A30 1.86191 -0.00045 0.01563 0.00000 0.01593 1.87785 A31 1.87660 0.00915 0.14130 0.00000 0.18439 2.06099 A32 1.55796 0.00236 0.06669 0.00000 0.08726 1.64522 A33 1.88126 -0.00042 -0.00318 0.00000 0.00112 1.88239 A34 1.90351 -0.00277 0.02521 0.00000 0.02279 1.92630 D1 -0.00916 0.00023 -0.00110 0.00000 -0.00077 -0.00993 D2 3.12361 -0.00005 0.00239 0.00000 0.00353 3.12715 D3 3.13626 0.00032 0.00041 0.00000 0.00018 3.13644 D4 -0.01416 0.00004 0.00390 0.00000 0.00448 -0.00968 D5 0.01553 0.00042 -0.00385 0.00000 -0.00435 0.01117 D6 -3.12967 0.00003 0.00138 0.00000 0.00111 -3.12856 D7 -3.12987 0.00033 -0.00537 0.00000 -0.00531 -3.13518 D8 0.00812 -0.00006 -0.00014 0.00000 0.00015 0.00827 D9 -0.00897 -0.00084 0.00508 0.00000 0.00558 -0.00339 D10 3.04190 -0.00018 0.05634 0.00000 0.05914 3.10104 D11 3.14142 -0.00056 0.00160 0.00000 0.00131 -3.14046 D12 -0.09090 0.00010 0.05287 0.00000 0.05487 -0.03603 D13 0.02044 0.00083 -0.00401 0.00000 -0.00517 0.01528 D14 -3.05680 0.00284 -0.04213 0.00000 -0.04393 -3.10073 D15 -3.02761 -0.00021 -0.05693 0.00000 -0.05876 -3.08636 D16 0.17833 0.00180 -0.09505 0.00000 -0.09752 0.08081 D17 0.61923 -0.00018 0.41240 0.00000 0.40625 1.02548 D18 2.62452 0.00524 0.43771 0.00000 0.43446 3.05898 D19 -1.53522 0.00174 0.42526 0.00000 0.42926 -1.10596 D20 -2.61358 0.00039 0.46402 0.00000 0.45864 -2.15494 D21 -0.60829 0.00581 0.48933 0.00000 0.48686 -0.12143 D22 1.51516 0.00231 0.47688 0.00000 0.48165 1.99681 D23 -0.01401 -0.00026 -0.00100 0.00000 -0.00010 -0.01410 D24 3.13160 0.00008 -0.00599 0.00000 -0.00586 3.12574 D25 3.06426 -0.00168 0.03655 0.00000 0.03827 3.10253 D26 -0.07332 -0.00134 0.03157 0.00000 0.03251 -0.04081 D27 -2.61028 -0.00226 -0.13943 0.00000 -0.14017 -2.75045 D28 -0.41554 -0.00052 -0.16795 0.00000 -0.17183 -0.58737 D29 1.64448 -0.00118 -0.15773 0.00000 -0.15726 1.48721 D30 0.59601 -0.00042 -0.17775 0.00000 -0.17936 0.41665 D31 2.79075 0.00132 -0.20626 0.00000 -0.21102 2.57973 D32 -1.43242 0.00066 -0.19605 0.00000 -0.19646 -1.62888 D33 -0.00389 -0.00036 0.00487 0.00000 0.00474 0.00085 D34 3.14134 0.00003 -0.00037 0.00000 -0.00075 3.14058 D35 3.13367 -0.00070 0.00986 0.00000 0.01052 -3.13899 D36 -0.00429 -0.00031 0.00462 0.00000 0.00503 0.00074 D37 1.35625 -0.01126 -0.59064 0.00000 -0.58321 0.77304 D38 -2.78650 -0.00745 -0.59824 0.00000 -0.59259 2.90409 D39 -0.73792 -0.00663 -0.62419 0.00000 -0.62847 -1.36639 D40 0.88888 -0.00588 0.07711 0.00000 0.08335 0.97223 D41 -1.02769 -0.00371 0.02646 0.00000 0.02773 -0.99996 D42 3.09976 -0.00362 0.05240 0.00000 0.05560 -3.12783 D43 1.18320 -0.00146 0.00175 0.00000 -0.00003 1.18317 D44 -1.18974 -0.00300 0.06351 0.00000 0.06578 -1.12396 D45 -3.10631 -0.00083 0.01285 0.00000 0.01016 -3.09615 D46 -1.41720 0.00918 0.30666 0.00000 0.29195 -1.12525 D47 0.47808 0.00930 0.33561 0.00000 0.33103 0.80911 Item Value Threshold Converged? Maximum Force 0.026119 0.000450 NO RMS Force 0.004953 0.000300 NO Maximum Displacement 0.905882 0.001800 NO RMS Displacement 0.203733 0.001200 NO Predicted change in Energy=-1.077559D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893783 -1.035707 -0.750113 2 6 0 -1.584017 -1.502037 -0.826388 3 6 0 -0.503823 -0.600465 -0.877095 4 6 0 -0.750142 0.778659 -0.854631 5 6 0 -2.077344 1.243029 -0.762734 6 6 0 -3.140949 0.345040 -0.711351 7 1 0 1.023029 -1.878030 -1.772502 8 1 0 -3.724206 -1.738259 -0.716075 9 1 0 -1.393320 -2.574748 -0.842737 10 6 0 0.872961 -1.201237 -0.903775 11 6 0 0.361283 1.772006 -0.958471 12 1 0 -2.271421 2.313960 -0.730056 13 1 0 -4.163373 0.711948 -0.639443 14 1 0 0.082447 2.756286 -0.541244 15 8 0 1.930789 -0.261719 -1.061387 16 16 0 1.875330 1.153121 -0.153074 17 8 0 1.550338 0.850897 1.240854 18 1 0 1.058629 -1.761883 0.039255 19 1 0 0.600573 1.954995 -2.027838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392397 0.000000 3 C 2.432585 1.407914 0.000000 4 C 2.810346 2.428522 1.401128 0.000000 5 C 2.420614 2.789769 2.426421 1.409096 0.000000 6 C 1.403231 2.418464 2.806401 2.434033 1.392939 7 H 4.134756 2.798784 2.182934 3.323344 4.513641 8 H 1.088274 2.156010 3.419265 3.898607 3.406231 9 H 2.151421 1.089651 2.165681 3.414550 3.879395 10 C 3.773510 2.476532 1.502389 2.560638 3.833880 11 C 4.303733 3.810643 2.526589 1.494251 2.503005 12 H 3.407053 3.878613 3.411730 2.164939 1.088865 13 H 2.162963 3.404374 3.895025 3.420659 2.156100 14 H 4.825017 4.581674 3.424075 2.168508 2.646451 15 O 4.896166 3.734632 2.464964 2.883145 4.291689 16 S 5.281275 4.412517 3.042966 2.743266 4.000426 17 O 5.222398 4.431024 3.288121 3.112633 4.162717 18 H 4.095363 2.792926 2.151707 3.244231 4.416674 19 H 4.773616 4.262275 3.012354 2.141171 3.046084 6 7 8 9 10 6 C 0.000000 7 H 4.838057 0.000000 8 H 2.163411 4.865369 0.000000 9 H 3.405383 2.681161 2.479675 0.000000 10 C 4.305750 1.111421 4.632232 2.650714 0.000000 11 C 3.789846 3.797804 5.391840 4.688954 3.017446 12 H 2.152457 5.432576 4.304795 4.968221 4.719527 13 H 1.088643 5.906825 2.490432 4.303126 5.393961 14 H 4.029061 4.886469 5.892547 5.539739 4.051955 15 O 5.119884 1.985491 5.854775 4.055565 1.423565 16 S 5.111529 3.540741 6.327074 5.005668 2.666702 17 O 5.106385 4.099441 6.193070 4.974084 3.044590 18 H 4.758045 1.815825 4.842169 2.729599 1.112700 19 H 4.280664 3.864679 5.836485 5.089071 3.361475 11 12 13 14 15 11 C 0.000000 12 H 2.697595 0.000000 13 H 4.658113 2.480753 0.000000 14 H 1.104824 2.402499 4.713380 0.000000 15 O 2.570988 4.939886 6.185861 3.577048 0.000000 16 S 1.823190 4.344652 6.074301 2.436236 1.682225 17 O 2.664455 4.542123 6.016754 2.993507 2.585144 18 H 3.737662 5.319170 5.818057 4.658730 2.054888 19 H 1.110987 3.171979 5.115466 1.766490 2.759950 16 17 18 19 16 S 0.000000 17 O 1.462872 0.000000 18 H 3.033355 2.917574 0.000000 19 H 2.404735 3.578468 4.277601 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016264 0.526030 -0.300700 2 6 0 -1.883998 1.323482 -0.156438 3 6 0 -0.636109 0.748027 0.149909 4 6 0 -0.534275 -0.639613 0.314972 5 6 0 -1.681495 -1.441648 0.153181 6 6 0 -2.912502 -0.865382 -0.151481 7 1 0 0.389481 2.479220 0.996278 8 1 0 -3.978613 0.978076 -0.532821 9 1 0 -1.963903 2.402445 -0.286028 10 6 0 0.534942 1.685626 0.231878 11 6 0 0.758210 -1.288302 0.691098 12 1 0 -1.602913 -2.521788 0.266094 13 1 0 -3.793887 -1.492160 -0.275790 14 1 0 0.789805 -2.354649 0.403796 15 8 0 1.755198 1.081090 0.646668 16 16 0 2.176343 -0.399436 -0.031978 17 8 0 1.991872 -0.365435 -1.482774 18 1 0 0.712688 2.155465 -0.760976 19 1 0 0.878240 -1.270208 1.795433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1016031 0.7589384 0.6378020 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4102217001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999463 -0.032054 0.006837 0.000281 Ang= -3.76 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999143 0.040423 -0.008727 -0.001690 Ang= 4.74 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) = -0.774741963282E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000683947 0.001851146 0.000035361 2 6 -0.000018302 0.000737256 0.000092993 3 6 -0.002434073 -0.003639953 -0.000374549 4 6 0.000932131 0.004968770 -0.000918589 5 6 0.000611035 0.000086550 -0.000257638 6 6 0.000682881 -0.001600442 -0.000051940 7 1 -0.000516089 0.000406435 0.000091832 8 1 0.000043137 0.000094068 0.000078666 9 1 -0.000052071 0.000091468 -0.000036621 10 6 -0.000236037 -0.002396335 0.000524840 11 6 -0.003327773 0.000532610 -0.000404841 12 1 -0.000040862 -0.000197619 -0.000041391 13 1 0.000075710 -0.000020471 -0.000025926 14 1 -0.000252204 -0.000593674 0.000847647 15 8 0.005215021 -0.002979938 -0.001230171 16 16 -0.001534265 0.003364181 0.000364292 17 8 0.001034484 0.000063968 0.000938490 18 1 0.000651915 -0.000535770 -0.000148887 19 1 -0.000150692 -0.000232251 0.000516430 ------------------------------------------------------------------- Cartesian Forces: Max 0.005215021 RMS 0.001494532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004385624 RMS 0.000973248 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 25 28 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00869 0.01233 0.01383 0.01672 Eigenvalues --- 0.02032 0.02082 0.02102 0.02117 0.02119 Eigenvalues --- 0.02140 0.04153 0.05384 0.06238 0.06772 Eigenvalues --- 0.07188 0.08471 0.09242 0.11827 0.12448 Eigenvalues --- 0.13434 0.15810 0.16000 0.16009 0.16029 Eigenvalues --- 0.16507 0.19536 0.21712 0.22049 0.24121 Eigenvalues --- 0.24781 0.25372 0.27788 0.30884 0.32630 Eigenvalues --- 0.32717 0.32984 0.33110 0.34917 0.34927 Eigenvalues --- 0.35023 0.35084 0.36720 0.38106 0.41430 Eigenvalues --- 0.42583 0.45574 0.48917 0.50204 0.58881 Eigenvalues --- 0.76192 RFO step: Lambda=-4.80167456D-04 EMin= 5.49496476D-04 Quartic linear search produced a step of -0.33228. Iteration 1 RMS(Cart)= 0.02578322 RMS(Int)= 0.00204857 Iteration 2 RMS(Cart)= 0.00078887 RMS(Int)= 0.00192829 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00192829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00192829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63125 0.00037 0.00098 0.00119 0.00192 2.63317 R2 2.65172 -0.00177 -0.00152 -0.00369 -0.00596 2.64577 R3 2.05654 -0.00009 -0.00003 0.00004 0.00001 2.05655 R4 2.66057 -0.00037 -0.00127 -0.00211 -0.00289 2.65769 R5 2.05914 -0.00010 -0.00003 0.00014 0.00011 2.05925 R6 2.64775 0.00376 0.00088 0.00488 0.00663 2.65438 R7 2.83910 0.00356 -0.00051 0.00481 0.00609 2.84519 R8 2.66281 -0.00097 -0.00154 -0.00153 -0.00283 2.65997 R9 2.82373 -0.00278 -0.00394 -0.00644 -0.01207 2.81166 R10 2.63227 -0.00041 0.00059 0.00039 0.00048 2.63276 R11 2.05766 -0.00019 -0.00006 -0.00006 -0.00012 2.05754 R12 2.05724 -0.00008 0.00009 0.00020 0.00029 2.05753 R13 2.10028 -0.00039 0.00023 -0.00254 -0.00231 2.09797 R14 2.69015 0.00353 0.00436 0.00444 0.01053 2.70068 R15 2.10270 0.00025 0.00007 -0.00152 -0.00145 2.10125 R16 2.08781 -0.00015 -0.00041 0.00040 -0.00002 2.08780 R17 3.44533 0.00138 0.00175 0.00354 0.00370 3.44902 R18 2.09946 -0.00057 -0.00137 -0.00122 -0.00260 2.09686 R19 3.17895 0.00439 -0.00570 0.01467 0.00904 3.18798 R20 2.76443 0.00065 -0.00232 0.00091 -0.00141 2.76302 A1 2.09064 0.00042 0.00046 -0.00073 -0.00035 2.09029 A2 2.09820 -0.00016 -0.00115 0.00067 -0.00044 2.09776 A3 2.09434 -0.00026 0.00068 0.00006 0.00078 2.09512 A4 2.10506 0.00021 -0.00018 0.00216 0.00316 2.10822 A5 2.08880 -0.00014 -0.00084 -0.00070 -0.00213 2.08667 A6 2.08931 -0.00007 0.00103 -0.00147 -0.00103 2.08829 A7 2.08845 -0.00113 -0.00096 -0.00148 -0.00394 2.08452 A8 2.03494 0.00140 0.00505 -0.00023 0.00003 2.03497 A9 2.15914 -0.00028 -0.00388 0.00144 0.00411 2.16325 A10 2.08404 -0.00008 0.00156 -0.00198 -0.00035 2.08369 A11 2.12054 0.00116 -0.00634 0.00952 0.00607 2.12661 A12 2.07833 -0.00107 0.00487 -0.00767 -0.00563 2.07270 A13 2.10499 0.00010 -0.00112 0.00220 0.00176 2.10674 A14 2.08744 0.00002 0.00122 -0.00072 0.00016 2.08759 A15 2.09076 -0.00013 -0.00010 -0.00148 -0.00192 2.08885 A16 2.09304 0.00049 0.00025 -0.00015 -0.00024 2.09280 A17 2.09311 -0.00024 0.00078 -0.00010 0.00085 2.09396 A18 2.09704 -0.00025 -0.00103 0.00026 -0.00061 2.09642 A19 1.96180 -0.00026 -0.00815 -0.00192 -0.01291 1.94889 A20 2.00316 -0.00053 0.01018 -0.00370 0.01677 2.01992 A21 1.91702 0.00067 0.00780 0.00153 0.00740 1.92442 A22 1.78750 0.00008 0.00399 -0.00198 -0.00115 1.78635 A23 1.91038 -0.00016 -0.00010 -0.00037 0.00016 1.91054 A24 1.87798 0.00016 -0.01465 0.00663 -0.01137 1.86661 A25 1.95874 -0.00032 0.00161 -0.00584 -0.00461 1.95413 A26 1.94048 0.00029 -0.01193 0.01866 0.00798 1.94846 A27 1.91409 -0.00020 0.00568 -0.00143 0.00402 1.91811 A28 1.92322 0.00007 0.00044 -0.01056 -0.01095 1.91228 A29 1.84535 0.00044 0.00067 0.00740 0.00823 1.85357 A30 1.87785 -0.00029 0.00434 -0.00909 -0.00467 1.87317 A31 2.06099 -0.00136 0.02579 -0.01599 0.01901 2.08000 A32 1.64522 0.00123 0.01210 0.01542 0.03193 1.67715 A33 1.88239 0.00090 -0.00233 0.00372 0.00204 1.88443 A34 1.92630 -0.00026 0.00796 -0.00717 -0.00028 1.92602 D1 -0.00993 -0.00003 -0.00042 0.00222 0.00189 -0.00803 D2 3.12715 -0.00001 0.00030 0.00238 0.00284 3.12998 D3 3.13644 0.00001 0.00019 0.00336 0.00355 3.13999 D4 -0.00968 0.00003 0.00091 0.00351 0.00449 -0.00518 D5 0.01117 -0.00004 -0.00093 -0.00054 -0.00151 0.00966 D6 -3.12856 0.00002 0.00048 -0.00419 -0.00379 -3.13235 D7 -3.13518 -0.00008 -0.00155 -0.00167 -0.00317 -3.13835 D8 0.00827 -0.00002 -0.00014 -0.00532 -0.00544 0.00283 D9 -0.00339 0.00009 0.00127 -0.00164 -0.00038 -0.00376 D10 3.10104 -0.00010 0.01506 -0.00931 0.00612 3.10716 D11 -3.14046 0.00007 0.00055 -0.00179 -0.00132 3.14141 D12 -0.03603 -0.00012 0.01434 -0.00947 0.00517 -0.03085 D13 0.01528 -0.00007 -0.00076 -0.00064 -0.00151 0.01377 D14 -3.10073 -0.00032 -0.01136 0.00551 -0.00592 -3.10665 D15 -3.08636 0.00009 -0.01555 0.00766 -0.00840 -3.09476 D16 0.08081 -0.00015 -0.02616 0.01381 -0.01281 0.06800 D17 1.02548 0.00002 0.11909 -0.07156 0.04635 1.07183 D18 3.05898 -0.00043 0.12531 -0.07809 0.04697 3.10595 D19 -1.10596 -0.00008 0.11936 -0.07087 0.04975 -1.05621 D20 -2.15494 -0.00019 0.13348 -0.07966 0.05297 -2.10197 D21 -0.12143 -0.00064 0.13970 -0.08618 0.05360 -0.06784 D22 1.99681 -0.00029 0.13376 -0.07896 0.05637 2.05318 D23 -0.01410 0.00000 -0.00059 0.00229 0.00186 -0.01225 D24 3.12574 -0.00004 -0.00174 0.00501 0.00337 3.12910 D25 3.10253 0.00027 0.00980 -0.00345 0.00630 3.10883 D26 -0.04081 0.00023 0.00865 -0.00073 0.00781 -0.03300 D27 -2.75045 0.00055 -0.03933 0.06294 0.02320 -2.72725 D28 -0.58737 0.00063 -0.04638 0.05883 0.01142 -0.57595 D29 1.48721 0.00033 -0.04492 0.05825 0.01322 1.50043 D30 0.41665 0.00030 -0.04991 0.06899 0.01874 0.43539 D31 2.57973 0.00038 -0.05696 0.06487 0.00696 2.58669 D32 -1.62888 0.00007 -0.05550 0.06429 0.00876 -1.62012 D33 0.00085 0.00006 0.00143 -0.00171 -0.00037 0.00048 D34 3.14058 0.00000 0.00002 0.00195 0.00191 -3.14069 D35 -3.13899 0.00009 0.00258 -0.00444 -0.00188 -3.14087 D36 0.00074 0.00003 0.00118 -0.00078 0.00040 0.00114 D37 0.77304 -0.00049 -0.17010 0.06945 -0.09883 0.67421 D38 2.90409 -0.00104 -0.17167 0.06370 -0.10632 2.79777 D39 -1.36639 -0.00112 -0.17573 0.06499 -0.11107 -1.47747 D40 0.97223 -0.00009 0.01981 -0.05685 -0.03615 0.93609 D41 -0.99996 -0.00047 0.00709 -0.05585 -0.04882 -1.04878 D42 -3.12783 -0.00023 0.01381 -0.05866 -0.04438 3.11098 D43 1.18317 -0.00061 0.00109 -0.05766 -0.05706 1.12611 D44 -1.12396 0.00017 0.01727 -0.06039 -0.04284 -1.16679 D45 -3.09615 -0.00021 0.00454 -0.05939 -0.05551 3.13153 D46 -1.12525 0.00057 0.09192 -0.00107 0.08784 -1.03741 D47 0.80911 0.00202 0.09678 0.00796 0.10385 0.91297 Item Value Threshold Converged? Maximum Force 0.004386 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.126840 0.001800 NO RMS Displacement 0.025746 0.001200 NO Predicted change in Energy=-4.306487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897079 -1.033267 -0.746370 2 6 0 -1.586998 -1.502019 -0.820938 3 6 0 -0.503916 -0.606521 -0.875155 4 6 0 -0.750056 0.776279 -0.858259 5 6 0 -2.075885 1.240821 -0.770474 6 6 0 -3.141433 0.344972 -0.715210 7 1 0 1.018656 -1.851017 -1.806014 8 1 0 -3.727983 -1.734944 -0.706373 9 1 0 -1.400092 -2.575500 -0.834009 10 6 0 0.872845 -1.215065 -0.907769 11 6 0 0.351887 1.771082 -0.957397 12 1 0 -2.270102 2.311865 -0.745305 13 1 0 -4.163271 0.714899 -0.648259 14 1 0 0.068735 2.746154 -0.521883 15 8 0 1.957784 -0.290306 -1.008562 16 16 0 1.878484 1.166052 -0.160783 17 8 0 1.583501 0.918018 1.249632 18 1 0 1.047660 -1.821317 0.007813 19 1 0 0.590264 1.965668 -2.023490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393413 0.000000 3 C 2.434323 1.406386 0.000000 4 C 2.810104 2.427449 1.404638 0.000000 5 C 2.417937 2.786526 2.427904 1.407596 0.000000 6 C 1.400080 2.416365 2.808454 2.434167 1.393195 7 H 4.138182 2.807421 2.175660 3.305945 4.495330 8 H 1.088279 2.156663 3.420005 3.898379 3.404220 9 H 2.151078 1.089710 2.163724 3.414317 3.876215 10 C 3.777755 2.478046 1.505610 2.569380 3.839953 11 C 4.297056 3.806716 2.528272 1.487864 2.492026 12 H 3.403383 3.875314 3.413686 2.163636 1.088802 13 H 2.160775 3.403193 3.897243 3.420219 2.156087 14 H 4.809415 4.569230 3.419527 2.159624 2.631961 15 O 4.918377 3.750857 2.485509 2.914206 4.321056 16 S 5.290172 4.423118 3.054206 2.747294 4.001794 17 O 5.278933 4.493985 3.346080 3.147822 4.192391 18 H 4.092772 2.780324 2.159340 3.275572 4.442854 19 H 4.773491 4.267488 3.021930 2.137491 3.033777 6 7 8 9 10 6 C 0.000000 7 H 4.828930 0.000000 8 H 2.161058 4.873732 0.000000 9 H 3.402284 2.705552 2.478286 0.000000 10 C 4.311058 1.110199 4.634485 2.649994 0.000000 11 C 3.780969 3.779462 5.385218 4.688010 3.031656 12 H 2.151462 5.410233 4.301581 4.964990 4.726918 13 H 1.088798 5.897176 2.488892 4.300742 5.399497 14 H 4.013506 4.866757 5.876168 5.529456 4.060389 15 O 5.147003 1.988394 5.874201 4.065453 1.429137 16 S 5.116750 3.542427 6.336081 5.020110 2.690542 17 O 5.149173 4.162160 6.251082 5.044607 3.116000 18 H 4.771170 1.814303 4.829522 2.696099 1.111931 19 H 4.273618 3.846804 5.837515 5.098881 3.382566 11 12 13 14 15 11 C 0.000000 12 H 2.685565 0.000000 13 H 4.647337 2.478670 0.000000 14 H 1.104814 2.389285 4.695939 0.000000 15 O 2.613588 4.971481 6.213498 3.609079 0.000000 16 S 1.825145 4.343423 6.078156 2.429467 1.687008 17 O 2.667503 4.557723 6.055463 2.962240 2.588354 18 H 3.784318 5.353310 5.832377 4.701134 2.050692 19 H 1.109613 3.152032 5.104094 1.770869 2.826589 16 17 18 19 16 S 0.000000 17 O 1.462125 0.000000 18 H 3.105328 3.055028 0.000000 19 H 2.401786 3.577348 4.321650 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.025030 0.513787 -0.311954 2 6 0 -1.896079 1.317837 -0.168520 3 6 0 -0.646231 0.754622 0.145474 4 6 0 -0.539621 -0.635017 0.320246 5 6 0 -1.682750 -1.440849 0.161443 6 6 0 -2.915731 -0.872790 -0.151703 7 1 0 0.369604 2.463177 1.030016 8 1 0 -3.987715 0.960105 -0.553592 9 1 0 -1.982834 2.395517 -0.304701 10 6 0 0.518412 1.704784 0.232999 11 6 0 0.746101 -1.282631 0.696086 12 1 0 -1.601819 -2.519635 0.284562 13 1 0 -3.793939 -1.505147 -0.271522 14 1 0 0.778609 -2.344156 0.391584 15 8 0 1.770379 1.119864 0.597525 16 16 0 2.177173 -0.399260 -0.013029 17 8 0 2.041104 -0.415363 -1.468719 18 1 0 0.671575 2.217015 -0.741964 19 1 0 0.865460 -1.273178 1.799221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0908888 0.7542712 0.6314542 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7532977907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005972 0.001613 -0.000862 Ang= 0.72 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) = -0.778629538289E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203044 0.000035331 0.000113546 2 6 0.000242115 -0.000159013 0.000056690 3 6 0.000156124 -0.000841007 0.000131858 4 6 -0.000294907 0.000066770 -0.000384034 5 6 -0.000077000 0.000448118 -0.000291859 6 6 -0.000261846 -0.000126384 -0.000158077 7 1 0.000054014 -0.000094442 -0.000355839 8 1 0.000047931 -0.000081322 -0.000026936 9 1 -0.000080427 -0.000070028 0.000040381 10 6 0.000262199 0.000995355 0.000620401 11 6 0.001001917 -0.000025091 -0.000236827 12 1 -0.000076040 -0.000007878 0.000040674 13 1 0.000024555 0.000070866 0.000081661 14 1 -0.000061776 0.000230180 0.000482808 15 8 -0.000581847 -0.000253917 -0.000200925 16 16 -0.000285886 -0.000667328 -0.000223759 17 8 0.000171646 0.000287484 0.000442788 18 1 0.000191311 -0.000063562 -0.000033423 19 1 -0.000229040 0.000255867 -0.000099130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001917 RMS 0.000324600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723292 RMS 0.000189227 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 DE= -3.89D-04 DEPred=-4.31D-04 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 8.8077D-01 8.8113D-01 Trust test= 9.03D-01 RLast= 2.94D-01 DXMaxT set to 8.81D-01 ITU= 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 1 0 0 Eigenvalues --- 0.00070 0.00715 0.01232 0.01381 0.01671 Eigenvalues --- 0.02037 0.02083 0.02103 0.02118 0.02120 Eigenvalues --- 0.02139 0.04116 0.05329 0.06178 0.06745 Eigenvalues --- 0.07184 0.08662 0.09335 0.11852 0.12527 Eigenvalues --- 0.13302 0.15983 0.15999 0.16013 0.16265 Eigenvalues --- 0.16504 0.19924 0.21716 0.22051 0.24037 Eigenvalues --- 0.24721 0.25435 0.27867 0.31041 0.32640 Eigenvalues --- 0.32793 0.33086 0.33117 0.34914 0.34927 Eigenvalues --- 0.35023 0.35084 0.37226 0.37764 0.41417 Eigenvalues --- 0.42594 0.45628 0.49607 0.50356 0.58364 Eigenvalues --- 0.75977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-1.02625821D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02549 -0.02549 Iteration 1 RMS(Cart)= 0.04042960 RMS(Int)= 0.00104644 Iteration 2 RMS(Cart)= 0.00128581 RMS(Int)= 0.00026157 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00026157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 0.00027 0.00005 0.00054 0.00064 2.63381 R2 2.64577 0.00024 -0.00015 -0.00056 -0.00059 2.64518 R3 2.05655 0.00001 0.00000 0.00004 0.00004 2.05659 R4 2.65769 0.00008 -0.00007 -0.00037 -0.00051 2.65718 R5 2.05925 0.00005 0.00000 0.00016 0.00017 2.05942 R6 2.65438 0.00059 0.00017 0.00149 0.00147 2.65585 R7 2.84519 -0.00013 0.00016 0.00138 0.00136 2.84655 R8 2.65997 0.00034 -0.00007 0.00069 0.00057 2.66054 R9 2.81166 0.00061 -0.00031 0.00067 0.00046 2.81212 R10 2.63276 0.00031 0.00001 0.00049 0.00058 2.63333 R11 2.05754 0.00001 0.00000 0.00012 0.00012 2.05765 R12 2.05753 0.00001 0.00001 0.00007 0.00007 2.05760 R13 2.09797 0.00035 -0.00006 0.00007 0.00001 2.09798 R14 2.70068 -0.00072 0.00027 -0.00185 -0.00170 2.69898 R15 2.10125 0.00004 -0.00004 0.00013 0.00009 2.10133 R16 2.08780 0.00041 0.00000 0.00147 0.00147 2.08927 R17 3.44902 -0.00007 0.00009 -0.00085 -0.00061 3.44842 R18 2.09686 0.00009 -0.00007 0.00022 0.00015 2.09702 R19 3.18798 -0.00020 0.00023 0.00633 0.00661 3.19459 R20 2.76302 0.00034 -0.00004 -0.00022 -0.00026 2.76276 A1 2.09029 0.00010 -0.00001 -0.00035 -0.00034 2.08995 A2 2.09776 -0.00015 -0.00001 -0.00012 -0.00014 2.09762 A3 2.09512 0.00004 0.00002 0.00048 0.00049 2.09561 A4 2.10822 -0.00007 0.00008 0.00064 0.00054 2.10876 A5 2.08667 -0.00006 -0.00005 -0.00044 -0.00041 2.08626 A6 2.08829 0.00013 -0.00003 -0.00019 -0.00013 2.08816 A7 2.08452 0.00003 -0.00010 0.00027 0.00035 2.08487 A8 2.03497 0.00024 0.00000 -0.00039 0.00032 2.03529 A9 2.16325 -0.00027 0.00010 -0.00015 -0.00098 2.16227 A10 2.08369 0.00002 -0.00001 -0.00144 -0.00139 2.08230 A11 2.12661 -0.00019 0.00015 0.00673 0.00626 2.13287 A12 2.07270 0.00017 -0.00014 -0.00533 -0.00491 2.06779 A13 2.10674 -0.00014 0.00004 0.00104 0.00095 2.10770 A14 2.08759 0.00015 0.00000 0.00002 0.00009 2.08769 A15 2.08885 -0.00001 -0.00005 -0.00107 -0.00105 2.08780 A16 2.09280 0.00006 -0.00001 -0.00011 -0.00007 2.09273 A17 2.09396 0.00005 0.00002 0.00033 0.00033 2.09429 A18 2.09642 -0.00010 -0.00002 -0.00022 -0.00026 2.09617 A19 1.94889 -0.00022 -0.00033 -0.00037 -0.00037 1.94853 A20 2.01992 0.00029 0.00043 -0.00597 -0.00680 2.01312 A21 1.92442 0.00024 0.00019 0.00075 0.00116 1.92558 A22 1.78635 -0.00013 -0.00003 -0.00304 -0.00271 1.78365 A23 1.91054 0.00000 0.00000 -0.00027 -0.00035 1.91020 A24 1.86661 -0.00022 -0.00029 0.00916 0.00929 1.87591 A25 1.95413 0.00005 -0.00012 -0.00484 -0.00477 1.94936 A26 1.94846 -0.00002 0.00020 0.01369 0.01336 1.96182 A27 1.91811 -0.00012 0.00010 -0.00228 -0.00206 1.91605 A28 1.91228 -0.00010 -0.00028 -0.00655 -0.00657 1.90571 A29 1.85357 0.00001 0.00021 0.00251 0.00265 1.85622 A30 1.87317 0.00018 -0.00012 -0.00309 -0.00315 1.87003 A31 2.08000 0.00008 0.00048 -0.01614 -0.01663 2.06337 A32 1.67715 -0.00007 0.00081 0.00378 0.00386 1.68101 A33 1.88443 0.00034 0.00005 0.00108 0.00104 1.88547 A34 1.92602 0.00023 -0.00001 -0.00359 -0.00344 1.92258 D1 -0.00803 0.00002 0.00005 0.00154 0.00157 -0.00646 D2 3.12998 0.00002 0.00007 0.00173 0.00178 3.13176 D3 3.13999 0.00000 0.00009 0.00055 0.00064 3.14063 D4 -0.00518 0.00000 0.00011 0.00074 0.00084 -0.00434 D5 0.00966 -0.00004 -0.00004 -0.00229 -0.00233 0.00733 D6 -3.13235 0.00003 -0.00010 -0.00005 -0.00014 -3.13248 D7 -3.13835 -0.00002 -0.00008 -0.00131 -0.00140 -3.13975 D8 0.00283 0.00005 -0.00014 0.00094 0.00079 0.00362 D9 -0.00376 0.00003 -0.00001 0.00139 0.00138 -0.00238 D10 3.10716 0.00005 0.00016 -0.00805 -0.00796 3.09920 D11 3.14141 0.00003 -0.00003 0.00120 0.00118 -3.14060 D12 -0.03085 0.00005 0.00013 -0.00824 -0.00817 -0.03902 D13 0.01377 -0.00005 -0.00004 -0.00354 -0.00356 0.01021 D14 -3.10665 -0.00011 -0.00015 -0.00149 -0.00166 -3.10830 D15 -3.09476 -0.00008 -0.00021 0.00664 0.00648 -3.08828 D16 0.06800 -0.00014 -0.00033 0.00869 0.00838 0.07639 D17 1.07183 0.00008 0.00118 -0.06741 -0.06610 1.00573 D18 3.10595 -0.00006 0.00120 -0.07573 -0.07450 3.03145 D19 -1.05621 0.00005 0.00127 -0.06733 -0.06622 -1.12243 D20 -2.10197 0.00010 0.00135 -0.07731 -0.07587 -2.17784 D21 -0.06784 -0.00003 0.00137 -0.08564 -0.08428 -0.15212 D22 2.05318 0.00008 0.00144 -0.07723 -0.07599 1.97719 D23 -0.01225 0.00003 0.00005 0.00281 0.00283 -0.00941 D24 3.12910 -0.00002 0.00009 0.00102 0.00109 3.13020 D25 3.10883 0.00008 0.00016 0.00097 0.00114 3.10997 D26 -0.03300 0.00003 0.00020 -0.00082 -0.00061 -0.03361 D27 -2.72725 0.00023 0.00059 0.05451 0.05522 -2.67203 D28 -0.57595 0.00012 0.00029 0.05254 0.05299 -0.52295 D29 1.50043 0.00026 0.00034 0.05586 0.05620 1.55663 D30 0.43539 0.00017 0.00048 0.05650 0.05707 0.49245 D31 2.58669 0.00006 0.00018 0.05453 0.05484 2.64153 D32 -1.62012 0.00020 0.00022 0.05785 0.05805 -1.56207 D33 0.00048 0.00002 -0.00001 0.00012 0.00012 0.00061 D34 -3.14069 -0.00006 0.00005 -0.00213 -0.00207 3.14042 D35 -3.14087 0.00007 -0.00005 0.00191 0.00187 -3.13900 D36 0.00114 0.00000 0.00001 -0.00033 -0.00033 0.00082 D37 0.67421 0.00029 -0.00252 0.08897 0.08620 0.76042 D38 2.79777 0.00008 -0.00271 0.08307 0.08014 2.87791 D39 -1.47747 -0.00006 -0.00283 0.08495 0.08214 -1.39533 D40 0.93609 0.00001 -0.00092 -0.04059 -0.04163 0.89446 D41 -1.04878 -0.00029 -0.00124 -0.03850 -0.03973 -1.08851 D42 3.11098 0.00000 -0.00113 -0.04192 -0.04317 3.06781 D43 1.12611 -0.00031 -0.00145 -0.03983 -0.04126 1.08485 D44 -1.16679 0.00006 -0.00109 -0.04395 -0.04504 -1.21184 D45 3.13153 -0.00025 -0.00142 -0.04186 -0.04314 3.08839 D46 -1.03741 -0.00030 0.00224 -0.02832 -0.02558 -1.06299 D47 0.91297 0.00010 0.00265 -0.02641 -0.02364 0.88932 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.167550 0.001800 NO RMS Displacement 0.040350 0.001200 NO Predicted change in Energy=-5.031862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902433 -1.035009 -0.765020 2 6 0 -1.591382 -1.503570 -0.829398 3 6 0 -0.507692 -0.608602 -0.871949 4 6 0 -0.752947 0.775105 -0.852048 5 6 0 -2.080211 1.238743 -0.777281 6 6 0 -3.146760 0.342932 -0.734434 7 1 0 1.004912 -1.909297 -1.741065 8 1 0 -3.733466 -1.736995 -0.733428 9 1 0 -1.404686 -2.577162 -0.843735 10 6 0 0.870123 -1.217309 -0.883428 11 6 0 0.344676 1.776387 -0.936483 12 1 0 -2.275422 2.309638 -0.750780 13 1 0 -4.168973 0.713312 -0.675568 14 1 0 0.067452 2.728751 -0.448135 15 8 0 1.944558 -0.294688 -1.068427 16 16 0 1.903247 1.162569 -0.212560 17 8 0 1.672165 0.906046 1.208077 18 1 0 1.058917 -1.763807 0.066410 19 1 0 0.550922 2.018811 -1.999551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393753 0.000000 3 C 2.434757 1.406117 0.000000 4 C 2.811472 2.428137 1.405415 0.000000 5 C 2.417881 2.786028 2.427851 1.407899 0.000000 6 C 1.399769 2.416152 2.808738 2.435353 1.393500 7 H 4.121212 2.781456 2.176038 3.329630 4.511875 8 H 1.088301 2.156901 3.420246 3.899771 3.404438 9 H 2.151204 1.089799 2.163475 3.415044 3.875808 10 C 3.778814 2.478684 1.506330 2.570030 3.840303 11 C 4.298496 3.810238 2.533548 1.488110 2.488872 12 H 3.402941 3.874873 3.414040 2.164018 1.088864 13 H 2.160729 3.403264 3.897564 3.421140 2.156236 14 H 4.804844 4.561758 3.412965 2.157066 2.634562 15 O 4.912581 3.744517 2.480055 2.909950 4.316821 16 S 5.313108 4.438605 3.063407 2.759427 4.024008 17 O 5.346752 4.539636 3.372305 3.184718 4.258246 18 H 4.112751 2.809676 2.160851 3.251537 4.425070 19 H 4.772373 4.285545 3.048844 2.136269 3.004215 6 7 8 9 10 6 C 0.000000 7 H 4.829309 0.000000 8 H 2.161093 4.847396 0.000000 9 H 3.402017 2.656578 2.478158 0.000000 10 C 4.311833 1.110206 4.635257 2.650572 0.000000 11 C 3.779649 3.829821 5.386681 4.692788 3.039922 12 H 2.151146 5.435132 4.301329 4.964638 4.727727 13 H 1.088837 5.897665 2.489381 4.300789 5.400277 14 H 4.013136 4.905302 5.871223 5.520544 4.050327 15 O 5.141948 1.985533 5.867916 4.059262 1.428238 16 S 5.142638 3.546786 6.360134 5.032532 2.679781 17 O 5.226135 4.131444 6.322654 5.080323 3.086471 18 H 4.771522 1.814126 4.858745 2.749409 1.111978 19 H 4.252287 3.962695 5.836534 5.126722 3.438036 11 12 13 14 15 11 C 0.000000 12 H 2.680253 0.000000 13 H 4.644485 2.477791 0.000000 14 H 1.105592 2.399231 4.696916 0.000000 15 O 2.620378 4.969068 6.208516 3.612405 0.000000 16 S 1.824823 4.366545 6.106395 2.424575 1.690506 17 O 2.668119 4.625000 6.140371 2.939455 2.588133 18 H 3.748187 5.327153 5.832451 4.629345 2.056825 19 H 1.109694 3.103583 5.072935 1.773316 2.856832 16 17 18 19 16 S 0.000000 17 O 1.461990 0.000000 18 H 3.058495 2.967759 0.000000 19 H 2.399014 3.575515 4.339867 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.037856 0.520788 -0.295681 2 6 0 -1.903738 1.319390 -0.159449 3 6 0 -0.652149 0.749406 0.133482 4 6 0 -0.547200 -0.642962 0.293128 5 6 0 -1.696582 -1.442284 0.144187 6 6 0 -2.931892 -0.867055 -0.147295 7 1 0 0.357248 2.491575 0.958774 8 1 0 -4.001613 0.973025 -0.521628 9 1 0 -1.988454 2.398637 -0.284790 10 6 0 0.519412 1.693590 0.204135 11 6 0 0.737679 -1.306328 0.644561 12 1 0 -1.618949 -2.522581 0.256245 13 1 0 -3.813680 -1.495562 -0.261286 14 1 0 0.773846 -2.348097 0.276125 15 8 0 1.748477 1.111242 0.640180 16 16 0 2.186627 -0.395535 0.011327 17 8 0 2.105753 -0.375068 -1.448281 18 1 0 0.703208 2.156213 -0.790196 19 1 0 0.842468 -1.361313 1.747926 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1112743 0.7478223 0.6257247 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5204344073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005424 0.002650 -0.000348 Ang= -0.69 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) = -0.779308184761E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025743 -0.000047821 -0.000032241 2 6 0.000134374 -0.000127131 -0.000050955 3 6 0.000288005 -0.000216931 0.000849384 4 6 -0.000441122 -0.000676771 -0.000314355 5 6 -0.000048057 0.000263875 -0.000249140 6 6 -0.000111399 0.000001325 0.000008363 7 1 0.000080470 -0.000331867 -0.000321137 8 1 0.000063049 -0.000061045 -0.000029847 9 1 -0.000083905 -0.000032616 0.000048033 10 6 -0.000161338 0.000756082 -0.000333552 11 6 0.001340709 -0.000095084 0.000017411 12 1 -0.000045716 -0.000028055 -0.000024550 13 1 0.000045746 0.000060264 0.000016204 14 1 -0.000109750 0.000266058 0.000256806 15 8 -0.000758579 0.000444536 0.000806556 16 16 0.000129465 -0.000591974 -0.001240299 17 8 -0.000099931 -0.000039625 0.000775083 18 1 0.000122508 0.000128813 -0.000067866 19 1 -0.000318786 0.000327969 -0.000113899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340709 RMS 0.000395207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000822436 RMS 0.000200767 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 DE= -6.79D-05 DEPred=-5.03D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 1.4813D+00 8.7617D-01 Trust test= 1.35D+00 RLast= 2.92D-01 DXMaxT set to 8.81D-01 ITU= 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 1 0 0 Eigenvalues --- 0.00055 0.00532 0.01162 0.01443 0.01669 Eigenvalues --- 0.02029 0.02082 0.02106 0.02117 0.02127 Eigenvalues --- 0.02141 0.04178 0.05399 0.06243 0.06891 Eigenvalues --- 0.07219 0.08624 0.09438 0.11939 0.12470 Eigenvalues --- 0.13220 0.15985 0.16000 0.16014 0.16465 Eigenvalues --- 0.16512 0.19832 0.21786 0.22062 0.24014 Eigenvalues --- 0.24684 0.25534 0.27946 0.30890 0.32632 Eigenvalues --- 0.32790 0.33079 0.33642 0.34911 0.34927 Eigenvalues --- 0.35023 0.35089 0.37030 0.38110 0.41425 Eigenvalues --- 0.42596 0.45703 0.49700 0.50303 0.60933 Eigenvalues --- 0.75563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-9.07655175D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53543 -0.50651 -0.02892 Iteration 1 RMS(Cart)= 0.03169457 RMS(Int)= 0.00063224 Iteration 2 RMS(Cart)= 0.00072358 RMS(Int)= 0.00025255 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00025255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63381 0.00003 0.00040 0.00023 0.00068 2.63449 R2 2.64518 0.00019 -0.00049 -0.00016 -0.00052 2.64466 R3 2.05659 -0.00001 0.00002 -0.00007 -0.00004 2.05655 R4 2.65718 0.00001 -0.00036 -0.00028 -0.00070 2.65647 R5 2.05942 0.00002 0.00009 0.00001 0.00010 2.05952 R6 2.65585 -0.00004 0.00098 0.00115 0.00193 2.65778 R7 2.84655 -0.00050 0.00090 -0.00083 -0.00004 2.84651 R8 2.66054 0.00014 0.00022 0.00004 0.00021 2.66075 R9 2.81212 0.00082 -0.00010 0.00277 0.00270 2.81483 R10 2.63333 0.00010 0.00032 0.00030 0.00069 2.63402 R11 2.05765 -0.00002 0.00006 -0.00011 -0.00005 2.05760 R12 2.05760 -0.00002 0.00005 -0.00008 -0.00003 2.05757 R13 2.09798 0.00046 -0.00006 0.00169 0.00163 2.09962 R14 2.69898 -0.00053 -0.00060 -0.00028 -0.00093 2.69805 R15 2.10133 -0.00010 0.00001 -0.00073 -0.00072 2.10061 R16 2.08927 0.00037 0.00079 0.00120 0.00198 2.09125 R17 3.44842 -0.00026 -0.00022 -0.00025 -0.00039 3.44802 R18 2.09702 0.00012 0.00001 0.00032 0.00032 2.09734 R19 3.19459 -0.00081 0.00380 -0.00145 0.00244 3.19703 R20 2.76276 0.00078 -0.00018 0.00085 0.00068 2.76344 A1 2.08995 0.00004 -0.00019 0.00008 -0.00009 2.08986 A2 2.09762 -0.00011 -0.00009 -0.00070 -0.00080 2.09681 A3 2.09561 0.00007 0.00028 0.00063 0.00090 2.09651 A4 2.10876 -0.00009 0.00038 -0.00023 -0.00002 2.10874 A5 2.08626 -0.00005 -0.00028 -0.00057 -0.00077 2.08550 A6 2.08816 0.00014 -0.00010 0.00080 0.00079 2.08895 A7 2.08487 0.00011 0.00007 0.00042 0.00065 2.08552 A8 2.03529 0.00010 0.00017 0.00065 0.00151 2.03681 A9 2.16227 -0.00021 -0.00041 -0.00070 -0.00199 2.16028 A10 2.08230 0.00003 -0.00075 -0.00052 -0.00118 2.08112 A11 2.13287 -0.00008 0.00353 0.00229 0.00511 2.13798 A12 2.06779 0.00005 -0.00279 -0.00174 -0.00392 2.06387 A13 2.10770 -0.00011 0.00056 0.00005 0.00046 2.10816 A14 2.08769 0.00010 0.00006 0.00045 0.00058 2.08827 A15 2.08780 0.00000 -0.00062 -0.00050 -0.00104 2.08676 A16 2.09273 0.00001 -0.00005 0.00022 0.00021 2.09294 A17 2.09429 0.00007 0.00020 0.00049 0.00068 2.09496 A18 2.09617 -0.00008 -0.00016 -0.00071 -0.00089 2.09528 A19 1.94853 0.00000 -0.00057 0.00144 0.00117 1.94969 A20 2.01312 0.00014 -0.00316 -0.00139 -0.00563 2.00749 A21 1.92558 0.00008 0.00084 0.00034 0.00137 1.92695 A22 1.78365 0.00006 -0.00148 0.00190 0.00076 1.78440 A23 1.91020 -0.00001 -0.00018 -0.00048 -0.00073 1.90947 A24 1.87591 -0.00028 0.00465 -0.00182 0.00316 1.87906 A25 1.94936 0.00004 -0.00269 -0.00261 -0.00506 1.94431 A26 1.96182 -0.00007 0.00739 0.00404 0.01075 1.97257 A27 1.91605 -0.00015 -0.00099 -0.00064 -0.00150 1.91455 A28 1.90571 0.00001 -0.00383 -0.00123 -0.00474 1.90096 A29 1.85622 -0.00010 0.00166 -0.00135 0.00022 1.85645 A30 1.87003 0.00027 -0.00182 0.00166 -0.00008 1.86995 A31 2.06337 0.00045 -0.00835 0.00132 -0.00788 2.05548 A32 1.68101 -0.00017 0.00299 0.00109 0.00330 1.68430 A33 1.88547 0.00008 0.00062 0.00049 0.00104 1.88651 A34 1.92258 0.00001 -0.00185 -0.00265 -0.00435 1.91823 D1 -0.00646 0.00000 0.00090 0.00087 0.00176 -0.00470 D2 3.13176 0.00002 0.00103 0.00182 0.00282 3.13458 D3 3.14063 -0.00001 0.00045 -0.00060 -0.00015 3.14048 D4 -0.00434 0.00000 0.00058 0.00035 0.00092 -0.00342 D5 0.00733 0.00001 -0.00129 -0.00046 -0.00173 0.00560 D6 -3.13248 0.00000 -0.00018 -0.00147 -0.00164 -3.13412 D7 -3.13975 0.00002 -0.00084 0.00101 0.00016 -3.13958 D8 0.00362 0.00001 0.00027 0.00000 0.00026 0.00388 D9 -0.00238 -0.00001 0.00073 0.00007 0.00079 -0.00160 D10 3.09920 0.00013 -0.00409 0.00999 0.00583 3.10502 D11 -3.14060 -0.00002 0.00059 -0.00088 -0.00027 -3.14087 D12 -0.03902 0.00012 -0.00422 0.00904 0.00477 -0.03425 D13 0.01021 0.00000 -0.00195 -0.00140 -0.00332 0.00690 D14 -3.10830 0.00001 -0.00106 -0.00261 -0.00366 -3.11196 D15 -3.08828 -0.00016 0.00323 -0.01212 -0.00883 -3.09711 D16 0.07639 -0.00014 0.00412 -0.01333 -0.00917 0.06722 D17 1.00573 -0.00005 -0.03405 -0.01559 -0.04950 0.95623 D18 3.03145 0.00012 -0.03853 -0.01302 -0.05147 2.97998 D19 -1.12243 -0.00009 -0.03402 -0.01620 -0.05033 -1.17276 D20 -2.17784 0.00010 -0.03909 -0.00515 -0.04415 -2.22199 D21 -0.15212 0.00027 -0.04357 -0.00259 -0.04612 -0.19824 D22 1.97719 0.00007 -0.03906 -0.00576 -0.04498 1.93220 D23 -0.00941 0.00001 0.00157 0.00183 0.00337 -0.00604 D24 3.13020 0.00002 0.00068 0.00193 0.00260 3.13279 D25 3.10997 0.00000 0.00079 0.00305 0.00381 3.11378 D26 -0.03361 0.00000 -0.00010 0.00315 0.00304 -0.03057 D27 -2.67203 0.00006 0.03024 0.02169 0.05206 -2.61997 D28 -0.52295 0.00005 0.02870 0.02112 0.05000 -0.47296 D29 1.55663 0.00025 0.03047 0.02537 0.05583 1.61246 D30 0.49245 0.00008 0.03110 0.02048 0.05169 0.54414 D31 2.64153 0.00007 0.02956 0.01991 0.04962 2.69115 D32 -1.56207 0.00027 0.03133 0.02416 0.05546 -1.50662 D33 0.00061 -0.00002 0.00006 -0.00089 -0.00083 -0.00022 D34 3.14042 -0.00001 -0.00105 0.00012 -0.00092 3.13950 D35 -3.13900 -0.00002 0.00095 -0.00099 -0.00006 -3.13906 D36 0.00082 -0.00001 -0.00016 0.00002 -0.00015 0.00066 D37 0.76042 0.00003 0.04330 0.00917 0.05226 0.81267 D38 2.87791 0.00014 0.03984 0.01150 0.05117 2.92908 D39 -1.39533 0.00005 0.04077 0.01111 0.05192 -1.34341 D40 0.89446 -0.00015 -0.02334 -0.01458 -0.03805 0.85641 D41 -1.08851 -0.00011 -0.02268 -0.01227 -0.03494 -1.12345 D42 3.06781 -0.00013 -0.02440 -0.01601 -0.04053 3.02728 D43 1.08485 -0.00010 -0.02374 -0.01370 -0.03743 1.04742 D44 -1.21184 -0.00010 -0.02536 -0.01732 -0.04268 -1.25452 D45 3.08839 -0.00006 -0.02470 -0.01502 -0.03957 3.04881 D46 -1.06299 -0.00010 -0.01116 -0.00082 -0.01148 -1.07448 D47 0.88932 -0.00008 -0.00966 -0.00051 -0.01006 0.87926 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.138334 0.001800 NO RMS Displacement 0.031652 0.001200 NO Predicted change in Energy=-3.175643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907060 -1.036564 -0.776862 2 6 0 -1.595314 -1.505833 -0.828458 3 6 0 -0.511233 -0.611554 -0.862387 4 6 0 -0.755390 0.773430 -0.845922 5 6 0 -2.083606 1.236989 -0.787199 6 6 0 -3.151030 0.341291 -0.752782 7 1 0 0.991975 -1.947169 -1.697895 8 1 0 -3.738046 -1.738841 -0.752013 9 1 0 -1.409762 -2.579708 -0.840407 10 6 0 0.867213 -1.218862 -0.868148 11 6 0 0.340213 1.780084 -0.916884 12 1 0 -2.279940 2.307763 -0.765811 13 1 0 -4.173362 0.712948 -0.705459 14 1 0 0.068169 2.711208 -0.384290 15 8 0 1.931521 -0.298583 -1.110614 16 16 0 1.922913 1.160087 -0.253649 17 8 0 1.745368 0.897793 1.173986 18 1 0 1.072246 -1.723997 0.100587 19 1 0 0.518125 2.065373 -1.974598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394114 0.000000 3 C 2.434735 1.405745 0.000000 4 C 2.812566 2.429160 1.406436 0.000000 5 C 2.418104 2.786253 2.427987 1.408010 0.000000 6 C 1.399494 2.416164 2.808639 2.436085 1.393863 7 H 4.108525 2.764916 2.177516 3.343771 4.519671 8 H 1.088277 2.156719 3.419836 3.900840 3.404992 9 H 2.151101 1.089853 2.163670 3.416397 3.876090 10 C 3.779775 2.479509 1.506310 2.569545 3.839933 11 C 4.300917 3.814621 2.539264 1.489542 2.487301 12 H 3.402635 3.875069 3.414684 2.164451 1.088835 13 H 2.160882 3.403594 3.897450 3.421391 2.156010 14 H 4.801238 4.554985 3.406615 2.155536 2.639278 15 O 4.905902 3.738400 2.475200 2.904956 4.310896 16 S 5.331760 4.451455 3.071537 2.770126 4.042620 17 O 5.403020 4.576828 3.393699 3.217031 4.315361 18 H 4.132476 2.833124 2.161540 3.236244 4.417579 19 H 4.773728 4.305087 3.076122 2.136555 2.977438 6 7 8 9 10 6 C 0.000000 7 H 4.826466 0.000000 8 H 2.161373 4.828166 0.000000 9 H 3.401754 2.627495 2.477050 0.000000 10 C 4.312037 1.111070 4.635975 2.652788 0.000000 11 C 3.779660 3.863572 5.389082 4.698515 3.045288 12 H 2.150809 5.447813 4.301310 4.964892 4.727804 13 H 1.088821 5.894222 2.490570 4.300847 5.400532 14 H 4.014416 4.927419 5.867318 5.512360 4.039559 15 O 5.135154 1.986325 5.860625 4.054715 1.427745 16 S 5.163764 3.550709 6.379545 5.043518 2.674231 17 O 5.291204 4.112069 6.381938 5.109368 3.069479 18 H 4.778045 1.814053 4.885289 2.788920 1.111597 19 H 4.234146 4.049888 5.837957 5.155571 3.483144 11 12 13 14 15 11 C 0.000000 12 H 2.677027 0.000000 13 H 4.642826 2.476312 0.000000 14 H 1.106642 2.412870 4.699656 0.000000 15 O 2.625004 4.964709 6.201366 3.613650 0.000000 16 S 1.824614 4.386735 6.129325 2.421388 1.691798 17 O 2.669201 4.685503 6.212716 2.920564 2.585607 18 H 3.721519 5.314404 5.839932 4.573218 2.058438 19 H 1.109865 3.057628 5.044781 1.774441 2.886597 16 17 18 19 16 S 0.000000 17 O 1.462348 0.000000 18 H 3.027715 2.911883 0.000000 19 H 2.398882 3.575325 4.355774 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.048182 0.525597 -0.284153 2 6 0 -1.909878 1.320398 -0.157235 3 6 0 -0.657104 0.745497 0.118745 4 6 0 -0.553439 -0.648912 0.270208 5 6 0 -1.707940 -1.443256 0.133693 6 6 0 -2.944999 -0.862745 -0.141163 7 1 0 0.345210 2.506328 0.916503 8 1 0 -4.012707 0.982513 -0.496912 9 1 0 -1.993752 2.400522 -0.275886 10 6 0 0.518187 1.685074 0.188423 11 6 0 0.732453 -1.324706 0.599628 12 1 0 -1.633847 -2.524210 0.241454 13 1 0 -3.829723 -1.488644 -0.246247 14 1 0 0.771594 -2.346511 0.176498 15 8 0 1.729080 1.102693 0.671150 16 16 0 2.194434 -0.392661 0.031194 17 8 0 2.160316 -0.341323 -1.429854 18 1 0 0.728217 2.118028 -0.813618 19 1 0 0.824299 -1.438088 1.699860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1280423 0.7424021 0.6210047 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3103549838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004574 0.002193 -0.000383 Ang= -0.58 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) = -0.779718229671E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103626 -0.000067857 -0.000072294 2 6 0.000000248 0.000000555 -0.000026524 3 6 0.000295827 0.000720091 0.000409870 4 6 0.000026345 -0.001047050 -0.000111779 5 6 0.000056550 0.000026338 -0.000115059 6 6 0.000023270 0.000082109 0.000017653 7 1 0.000083856 0.000043067 -0.000006034 8 1 0.000014782 -0.000010579 0.000008547 9 1 -0.000012898 0.000015812 0.000070242 10 6 -0.000238106 0.000464913 -0.000518378 11 6 0.000826578 -0.000323644 0.000293804 12 1 0.000008500 -0.000013035 -0.000039763 13 1 0.000017181 0.000008484 -0.000001531 14 1 -0.000104809 0.000103274 0.000065966 15 8 -0.000523226 0.000637195 0.000849287 16 16 -0.000029279 -0.000753596 -0.001645589 17 8 -0.000282691 -0.000034684 0.000679549 18 1 0.000014764 -0.000056485 0.000103787 19 1 -0.000280520 0.000205091 0.000038246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645589 RMS 0.000391698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001100668 RMS 0.000199162 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 DE= -4.10D-05 DEPred=-3.18D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.4813D+00 6.5960D-01 Trust test= 1.29D+00 RLast= 2.20D-01 DXMaxT set to 8.81D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 1 0 0 Eigenvalues --- 0.00052 0.00365 0.01151 0.01455 0.01667 Eigenvalues --- 0.02026 0.02084 0.02107 0.02117 0.02128 Eigenvalues --- 0.02141 0.04233 0.05439 0.06205 0.06862 Eigenvalues --- 0.07221 0.08822 0.09458 0.11971 0.12431 Eigenvalues --- 0.13676 0.15963 0.16000 0.16014 0.16167 Eigenvalues --- 0.16503 0.19883 0.21805 0.22066 0.24120 Eigenvalues --- 0.24659 0.25531 0.28029 0.30777 0.32607 Eigenvalues --- 0.32981 0.33126 0.33255 0.34914 0.34927 Eigenvalues --- 0.35023 0.35089 0.37126 0.38168 0.41577 Eigenvalues --- 0.42609 0.45653 0.49225 0.50299 0.65179 Eigenvalues --- 0.75131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-7.14747073D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39130 -0.27711 -0.07558 -0.03861 Iteration 1 RMS(Cart)= 0.01987242 RMS(Int)= 0.00028186 Iteration 2 RMS(Cart)= 0.00028859 RMS(Int)= 0.00015189 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 -0.00012 0.00041 -0.00041 0.00004 2.63454 R2 2.64466 0.00002 -0.00050 0.00043 0.00001 2.64467 R3 2.05655 0.00000 -0.00001 0.00003 0.00001 2.05656 R4 2.65647 -0.00005 -0.00044 0.00062 0.00014 2.65661 R5 2.05952 -0.00002 0.00006 -0.00008 -0.00002 2.05950 R6 2.65778 -0.00088 0.00118 -0.00229 -0.00124 2.65653 R7 2.84651 -0.00056 0.00038 -0.00121 -0.00086 2.84566 R8 2.66075 -0.00009 0.00004 0.00041 0.00041 2.66116 R9 2.81483 0.00006 0.00065 0.00060 0.00121 2.81604 R10 2.63402 -0.00008 0.00035 -0.00039 0.00001 2.63403 R11 2.05760 -0.00002 -0.00001 -0.00002 -0.00003 2.05757 R12 2.05757 -0.00001 0.00001 -0.00004 -0.00003 2.05754 R13 2.09962 -0.00001 0.00055 0.00035 0.00090 2.10052 R14 2.69805 -0.00050 -0.00015 -0.00145 -0.00158 2.69647 R15 2.10061 0.00012 -0.00033 0.00084 0.00051 2.10113 R16 2.09125 0.00014 0.00094 0.00091 0.00185 2.09310 R17 3.44802 -0.00054 -0.00008 -0.00232 -0.00240 3.44562 R18 2.09734 -0.00003 0.00004 -0.00030 -0.00025 2.09709 R19 3.19703 -0.00110 0.00206 -0.00315 -0.00102 3.19602 R20 2.76344 0.00070 0.00018 0.00027 0.00045 2.76389 A1 2.08986 -0.00007 -0.00009 -0.00004 -0.00011 2.08975 A2 2.09681 0.00002 -0.00035 -0.00003 -0.00038 2.09643 A3 2.09651 0.00005 0.00044 0.00007 0.00049 2.09700 A4 2.10874 -0.00003 0.00018 -0.00010 -0.00003 2.10871 A5 2.08550 0.00000 -0.00043 0.00008 -0.00030 2.08519 A6 2.08895 0.00003 0.00025 0.00003 0.00033 2.08928 A7 2.08552 0.00010 0.00014 0.00007 0.00029 2.08581 A8 2.03681 -0.00008 0.00063 -0.00014 0.00090 2.03770 A9 2.16028 -0.00001 -0.00073 0.00009 -0.00113 2.15916 A10 2.08112 0.00013 -0.00063 0.00047 -0.00009 2.08103 A11 2.13798 0.00001 0.00295 0.00131 0.00377 2.14175 A12 2.06387 -0.00014 -0.00231 -0.00173 -0.00364 2.06023 A13 2.10816 -0.00004 0.00036 -0.00015 0.00010 2.10826 A14 2.08827 0.00001 0.00024 -0.00003 0.00027 2.08854 A15 2.08676 0.00003 -0.00060 0.00018 -0.00037 2.08639 A16 2.09294 -0.00009 0.00006 -0.00022 -0.00014 2.09280 A17 2.09496 0.00006 0.00034 0.00015 0.00047 2.09544 A18 2.09528 0.00003 -0.00040 0.00007 -0.00034 2.09494 A19 1.94969 0.00010 -0.00008 -0.00102 -0.00096 1.94874 A20 2.00749 0.00005 -0.00233 0.00098 -0.00188 2.00560 A21 1.92695 -0.00005 0.00095 0.00078 0.00182 1.92877 A22 1.78440 -0.00004 -0.00006 -0.00111 -0.00100 1.78340 A23 1.90947 0.00000 -0.00032 -0.00009 -0.00044 1.90903 A24 1.87906 -0.00006 0.00186 0.00034 0.00235 1.88142 A25 1.94431 0.00001 -0.00270 -0.00210 -0.00461 1.93969 A26 1.97257 -0.00009 0.00604 0.00144 0.00694 1.97952 A27 1.91455 -0.00012 -0.00067 -0.00083 -0.00141 1.91314 A28 1.90096 0.00010 -0.00303 -0.00033 -0.00311 1.89785 A29 1.85645 -0.00010 0.00071 -0.00186 -0.00122 1.85523 A30 1.86995 0.00021 -0.00057 0.00370 0.00320 1.87314 A31 2.05548 0.00019 -0.00425 0.00205 -0.00261 2.05288 A32 1.68430 0.00001 0.00296 0.00330 0.00572 1.69002 A33 1.88651 -0.00032 0.00061 -0.00492 -0.00435 1.88217 A34 1.91823 0.00002 -0.00210 0.00255 0.00056 1.91879 D1 -0.00470 -0.00001 0.00094 -0.00055 0.00039 -0.00431 D2 3.13458 -0.00002 0.00142 -0.00107 0.00033 3.13491 D3 3.14048 0.00001 0.00015 -0.00047 -0.00031 3.14018 D4 -0.00342 -0.00001 0.00063 -0.00099 -0.00037 -0.00379 D5 0.00560 0.00000 -0.00100 -0.00109 -0.00209 0.00351 D6 -3.13412 0.00000 -0.00080 0.00038 -0.00042 -3.13454 D7 -3.13958 -0.00001 -0.00022 -0.00117 -0.00139 -3.14098 D8 0.00388 -0.00002 -0.00002 0.00030 0.00028 0.00416 D9 -0.00160 0.00001 0.00045 0.00262 0.00307 0.00147 D10 3.10502 0.00005 0.00161 0.00324 0.00480 3.10983 D11 -3.14087 0.00002 -0.00002 0.00315 0.00313 -3.13774 D12 -0.03425 0.00007 0.00113 0.00377 0.00487 -0.02939 D13 0.00690 0.00000 -0.00176 -0.00304 -0.00477 0.00212 D14 -3.11196 0.00003 -0.00185 -0.00498 -0.00682 -3.11878 D15 -3.09711 -0.00005 -0.00304 -0.00370 -0.00668 -3.10379 D16 0.06722 -0.00001 -0.00312 -0.00564 -0.00873 0.05849 D17 0.95623 0.00003 -0.02513 0.00313 -0.02192 0.93430 D18 2.97998 0.00009 -0.02683 0.00163 -0.02515 2.95483 D19 -1.17276 0.00000 -0.02534 0.00340 -0.02198 -1.19475 D20 -2.22199 0.00008 -0.02389 0.00378 -0.02007 -2.24206 D21 -0.19824 0.00014 -0.02560 0.00228 -0.02330 -0.22153 D22 1.93220 0.00005 -0.02410 0.00405 -0.02013 1.91207 D23 -0.00604 0.00000 0.00171 0.00144 0.00313 -0.00291 D24 3.13279 0.00003 0.00127 0.00092 0.00219 3.13498 D25 3.11378 -0.00003 0.00187 0.00333 0.00517 3.11896 D26 -0.03057 -0.00001 0.00142 0.00282 0.00423 -0.02633 D27 -2.61997 -0.00001 0.02757 0.01048 0.03815 -2.58182 D28 -0.47296 0.00006 0.02606 0.00952 0.03569 -0.43727 D29 1.61246 0.00018 0.02877 0.01457 0.04332 1.65578 D30 0.54414 0.00003 0.02747 0.00853 0.03609 0.58023 D31 2.69115 0.00009 0.02595 0.00757 0.03362 2.72477 D32 -1.50662 0.00022 0.02867 0.01262 0.04125 -1.46536 D33 -0.00022 0.00000 -0.00033 0.00064 0.00032 0.00009 D34 3.13950 0.00000 -0.00052 -0.00083 -0.00135 3.13815 D35 -3.13906 -0.00003 0.00012 0.00115 0.00126 -3.13781 D36 0.00066 -0.00002 -0.00008 -0.00032 -0.00041 0.00025 D37 0.81267 -0.00009 0.02648 -0.00356 0.02280 0.83547 D38 2.92908 0.00003 0.02507 -0.00504 0.01995 2.94903 D39 -1.34341 -0.00001 0.02541 -0.00551 0.01992 -1.32349 D40 0.85641 -0.00013 -0.02104 -0.00907 -0.03019 0.82621 D41 -1.12345 -0.00007 -0.02009 -0.01186 -0.03194 -1.15539 D42 3.02728 -0.00011 -0.02250 -0.01102 -0.03361 2.99366 D43 1.04742 -0.00005 -0.02156 -0.01381 -0.03537 1.01206 D44 -1.25452 -0.00006 -0.02350 -0.01143 -0.03493 -1.28945 D45 3.04881 0.00000 -0.02255 -0.01423 -0.03669 3.01213 D46 -1.07448 0.00009 -0.00402 0.00637 0.00264 -1.07184 D47 0.87926 -0.00026 -0.00263 0.00309 0.00052 0.87978 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.085638 0.001800 NO RMS Displacement 0.019862 0.001200 NO Predicted change in Energy=-1.867738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909618 -1.037348 -0.783170 2 6 0 -1.597838 -1.507481 -0.825905 3 6 0 -0.513087 -0.613810 -0.857299 4 6 0 -0.756006 0.770753 -0.843593 5 6 0 -2.084486 1.235488 -0.795966 6 6 0 -3.152852 0.340746 -0.766033 7 1 0 0.983862 -1.965457 -1.676225 8 1 0 -3.740844 -1.739426 -0.760501 9 1 0 -1.413118 -2.581534 -0.832772 10 6 0 0.865132 -1.220530 -0.859819 11 6 0 0.337873 1.780949 -0.903405 12 1 0 -2.280468 2.306387 -0.778826 13 1 0 -4.175010 0.713692 -0.726039 14 1 0 0.068582 2.695126 -0.338973 15 8 0 1.924699 -0.304326 -1.131776 16 16 0 1.934624 1.157719 -0.281665 17 8 0 1.788824 0.902576 1.151096 18 1 0 1.078569 -1.706658 0.117103 19 1 0 0.494162 2.098990 -1.955037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394137 0.000000 3 C 2.434798 1.405817 0.000000 4 C 2.812636 2.428857 1.405778 0.000000 5 C 2.418014 2.785966 2.427542 1.408228 0.000000 6 C 1.399499 2.416112 2.808534 2.436348 1.393867 7 H 4.100990 2.756440 2.176797 3.347725 4.520582 8 H 1.088285 2.156514 3.419766 3.900918 3.405127 9 H 2.150926 1.089842 2.163931 3.416100 3.875789 10 C 3.779969 2.479861 1.505856 2.567793 3.838795 11 C 4.301564 3.816642 2.541874 1.490183 2.485336 12 H 3.402413 3.874763 3.414285 2.164798 1.088819 13 H 2.161162 3.403733 3.897329 3.421500 2.155795 14 H 4.795660 4.547084 3.399420 2.153556 2.641040 15 O 4.901987 3.734891 2.472634 2.902590 4.307826 16 S 5.341957 4.458450 3.075867 2.775788 4.052629 17 O 5.438754 4.602868 3.410552 3.236097 4.347920 18 H 4.142958 2.844660 2.162671 3.228958 4.415296 19 H 4.774474 4.319495 3.094973 2.135987 2.956096 6 7 8 9 10 6 C 0.000000 7 H 4.822802 0.000000 8 H 2.161684 4.817934 0.000000 9 H 3.401594 2.614666 2.476424 0.000000 10 C 4.311678 1.111545 4.636176 2.653956 0.000000 11 C 3.778653 3.879447 5.389749 4.701299 3.047749 12 H 2.150573 5.450672 4.301353 4.964572 4.726574 13 H 1.088805 5.890217 2.491481 4.300925 5.400198 14 H 4.012870 4.934269 5.861286 5.502946 4.029657 15 O 5.131414 1.985184 5.856257 4.051679 1.426911 16 S 5.175372 3.550066 6.390123 5.049070 2.670982 17 O 5.330215 4.106984 6.419627 5.131002 3.066686 18 H 4.782961 1.814379 4.898776 2.806452 1.111868 19 H 4.219699 4.103324 5.839146 5.177305 3.515158 11 12 13 14 15 11 C 0.000000 12 H 2.673447 0.000000 13 H 4.640756 2.475632 0.000000 14 H 1.107620 2.421286 4.699359 0.000000 15 O 2.630312 4.962240 6.197373 3.615303 0.000000 16 S 1.823345 4.397000 6.141845 2.418474 1.691260 17 O 2.664163 4.717459 6.255128 2.897028 2.585841 18 H 3.708566 5.309458 5.845432 4.539139 2.059653 19 H 1.109733 3.020771 5.023012 1.774305 2.915497 16 17 18 19 16 S 0.000000 17 O 1.462587 0.000000 18 H 3.016041 2.895118 0.000000 19 H 2.400228 3.571500 4.372442 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.054411 0.526862 -0.278291 2 6 0 -1.914248 1.320200 -0.158868 3 6 0 -0.660505 0.743676 0.109588 4 6 0 -0.556838 -0.650461 0.257396 5 6 0 -1.713670 -1.443414 0.130630 6 6 0 -2.952137 -0.861496 -0.134772 7 1 0 0.337013 2.512275 0.894099 8 1 0 -4.019504 0.985383 -0.484975 9 1 0 -1.997721 2.400331 -0.277637 10 6 0 0.515961 1.681141 0.178051 11 6 0 0.729949 -1.333638 0.570595 12 1 0 -1.640359 -2.524478 0.237642 13 1 0 -3.838045 -1.486726 -0.233525 14 1 0 0.770475 -2.339886 0.109460 15 8 0 1.717763 1.101510 0.683794 16 16 0 2.198474 -0.389055 0.045443 17 8 0 2.194481 -0.330392 -1.415961 18 1 0 0.738156 2.101479 -0.827035 19 1 0 0.811848 -1.489672 1.666247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1386179 0.7393886 0.6181035 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1996126741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001744 0.001328 -0.000349 Ang= -0.25 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) = -0.779937134860E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195871 -0.000163958 -0.000098285 2 6 -0.000139168 0.000017739 -0.000057916 3 6 0.000280594 0.000579913 0.000450500 4 6 0.000123782 -0.000492806 0.000029244 5 6 -0.000128799 -0.000100460 -0.000047820 6 6 0.000101624 0.000188129 0.000101790 7 1 0.000079802 0.000028893 0.000144028 8 1 -0.000011092 0.000030773 0.000022944 9 1 0.000032132 0.000022910 0.000026884 10 6 -0.000291018 -0.000354317 -0.000628931 11 6 0.000179688 -0.000118154 0.000085090 12 1 0.000028392 -0.000004116 -0.000049588 13 1 -0.000006083 -0.000032818 -0.000054401 14 1 -0.000019083 0.000009994 -0.000027496 15 8 -0.000297251 0.000974106 0.000900731 16 16 0.000201436 -0.000516875 -0.001586379 17 8 -0.000182964 -0.000236333 0.000756784 18 1 -0.000069643 0.000045295 0.000000426 19 1 -0.000078221 0.000122087 0.000032395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586379 RMS 0.000353519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003656 RMS 0.000162406 Search for a local minimum. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 DE= -2.19D-05 DEPred=-1.87D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.4813D+00 4.2879D-01 Trust test= 1.17D+00 RLast= 1.43D-01 DXMaxT set to 8.81D-01 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 1 0 0 Eigenvalues --- 0.00051 0.00290 0.01125 0.01462 0.01667 Eigenvalues --- 0.02037 0.02085 0.02110 0.02120 0.02132 Eigenvalues --- 0.02142 0.04264 0.05493 0.06151 0.06786 Eigenvalues --- 0.07239 0.09117 0.09459 0.11994 0.12403 Eigenvalues --- 0.13739 0.15879 0.16000 0.16011 0.16045 Eigenvalues --- 0.16531 0.20424 0.21797 0.22058 0.24156 Eigenvalues --- 0.24758 0.25905 0.28132 0.31101 0.32537 Eigenvalues --- 0.32942 0.32997 0.33193 0.34916 0.34928 Eigenvalues --- 0.35023 0.35090 0.37001 0.38605 0.41558 Eigenvalues --- 0.42622 0.45600 0.48832 0.50398 0.62523 Eigenvalues --- 0.75193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-4.56885369D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53010 -0.11527 -0.83634 0.43280 -0.01129 Iteration 1 RMS(Cart)= 0.01114185 RMS(Int)= 0.00021374 Iteration 2 RMS(Cart)= 0.00008585 RMS(Int)= 0.00020051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 -0.00020 0.00006 -0.00024 -0.00022 2.63432 R2 2.64467 0.00005 -0.00003 0.00000 -0.00013 2.64454 R3 2.05656 -0.00001 -0.00003 -0.00001 -0.00004 2.05653 R4 2.65661 -0.00003 -0.00004 -0.00001 0.00001 2.65662 R5 2.05950 -0.00002 -0.00004 0.00000 -0.00004 2.05947 R6 2.65653 -0.00046 -0.00040 -0.00013 -0.00040 2.65614 R7 2.84566 -0.00035 -0.00098 -0.00024 -0.00104 2.84462 R8 2.66116 0.00000 0.00003 0.00013 0.00020 2.66136 R9 2.81604 -0.00002 0.00143 -0.00075 0.00055 2.81659 R10 2.63403 -0.00015 0.00005 -0.00015 -0.00016 2.63387 R11 2.05757 -0.00001 -0.00009 0.00002 -0.00007 2.05750 R12 2.05754 -0.00001 -0.00006 0.00003 -0.00003 2.05752 R13 2.10052 -0.00012 0.00112 -0.00107 0.00005 2.10056 R14 2.69647 -0.00002 -0.00039 0.00051 0.00026 2.69673 R15 2.10113 -0.00003 -0.00008 0.00002 -0.00006 2.10106 R16 2.09310 0.00000 0.00118 -0.00025 0.00093 2.09403 R17 3.44562 -0.00019 -0.00114 0.00024 -0.00105 3.44458 R18 2.09709 -0.00001 -0.00009 -0.00016 -0.00025 2.09684 R19 3.19602 -0.00100 -0.00221 -0.00201 -0.00425 3.19176 R20 2.76389 0.00080 0.00061 0.00076 0.00137 2.76526 A1 2.08975 -0.00004 0.00004 -0.00013 -0.00010 2.08965 A2 2.09643 0.00005 -0.00048 0.00045 -0.00002 2.09641 A3 2.09700 -0.00001 0.00044 -0.00032 0.00013 2.09713 A4 2.10871 0.00000 -0.00021 0.00019 0.00012 2.10883 A5 2.08519 0.00004 -0.00033 0.00030 -0.00010 2.08509 A6 2.08928 -0.00003 0.00055 -0.00050 -0.00002 2.08926 A7 2.08581 0.00007 0.00023 0.00003 0.00009 2.08590 A8 2.03770 -0.00019 0.00097 -0.00078 -0.00039 2.03731 A9 2.15916 0.00012 -0.00096 0.00077 0.00051 2.15967 A10 2.08103 0.00001 0.00004 -0.00025 -0.00023 2.08079 A11 2.14175 0.00002 0.00155 0.00055 0.00250 2.14425 A12 2.06023 -0.00003 -0.00155 -0.00031 -0.00225 2.05799 A13 2.10826 0.00000 -0.00014 0.00021 0.00017 2.10842 A14 2.08854 -0.00003 0.00034 -0.00029 0.00000 2.08854 A15 2.08639 0.00003 -0.00021 0.00009 -0.00017 2.08622 A16 2.09280 -0.00003 0.00004 -0.00004 -0.00004 2.09276 A17 2.09544 -0.00002 0.00040 -0.00035 0.00007 2.09550 A18 2.09494 0.00005 -0.00044 0.00040 -0.00003 2.09491 A19 1.94874 0.00020 -0.00001 0.00138 0.00109 1.94983 A20 2.00560 -0.00021 -0.00028 -0.00197 -0.00122 2.00439 A21 1.92877 -0.00008 0.00113 -0.00022 0.00071 1.92949 A22 1.78340 0.00010 0.00091 -0.00055 0.00006 1.78346 A23 1.90903 -0.00004 -0.00039 -0.00012 -0.00044 1.90859 A24 1.88142 0.00003 -0.00149 0.00153 -0.00029 1.88112 A25 1.93969 0.00003 -0.00259 -0.00022 -0.00290 1.93679 A26 1.97952 -0.00010 0.00260 0.00032 0.00320 1.98272 A27 1.91314 0.00001 -0.00046 0.00068 0.00013 1.91327 A28 1.89785 0.00009 -0.00097 -0.00038 -0.00149 1.89636 A29 1.85523 -0.00007 -0.00158 0.00004 -0.00150 1.85372 A30 1.87314 0.00005 0.00294 -0.00047 0.00243 1.87557 A31 2.05288 0.00033 0.00257 0.00042 0.00379 2.05666 A32 1.69002 0.00002 0.00313 0.00080 0.00439 1.69442 A33 1.88217 -0.00012 -0.00229 -0.00027 -0.00248 1.87969 A34 1.91879 -0.00014 -0.00006 -0.00065 -0.00082 1.91797 D1 -0.00431 0.00000 0.00029 0.00034 0.00064 -0.00367 D2 3.13491 -0.00001 0.00063 0.00008 0.00073 3.13564 D3 3.14018 0.00001 -0.00045 0.00067 0.00022 3.14039 D4 -0.00379 0.00000 -0.00012 0.00041 0.00030 -0.00349 D5 0.00351 0.00002 -0.00086 -0.00066 -0.00153 0.00198 D6 -3.13454 -0.00003 -0.00089 -0.00167 -0.00257 -3.13711 D7 -3.14098 0.00001 -0.00012 -0.00099 -0.00110 3.14111 D8 0.00416 -0.00004 -0.00014 -0.00200 -0.00214 0.00201 D9 0.00147 -0.00002 0.00137 0.00065 0.00201 0.00348 D10 3.10983 0.00004 0.00839 0.00107 0.00951 3.11934 D11 -3.13774 -0.00001 0.00103 0.00090 0.00192 -3.13582 D12 -0.02939 0.00005 0.00806 0.00132 0.00942 -0.01997 D13 0.00212 0.00003 -0.00242 -0.00129 -0.00373 -0.00161 D14 -3.11878 0.00009 -0.00450 -0.00039 -0.00490 -3.12369 D15 -3.10379 -0.00003 -0.01003 -0.00171 -0.01177 -3.11556 D16 0.05849 0.00003 -0.01211 -0.00081 -0.01294 0.04555 D17 0.93430 0.00000 -0.00377 -0.00253 -0.00641 0.92789 D18 2.95483 0.00014 -0.00275 -0.00357 -0.00638 2.94845 D19 -1.19475 -0.00004 -0.00406 -0.00317 -0.00710 -1.20185 D20 -2.24206 0.00006 0.00362 -0.00211 0.00142 -2.24064 D21 -0.22153 0.00020 0.00465 -0.00315 0.00146 -0.22008 D22 1.91207 0.00002 0.00333 -0.00275 0.00073 1.91280 D23 -0.00291 -0.00001 0.00188 0.00098 0.00289 -0.00003 D24 3.13498 0.00004 0.00181 0.00177 0.00360 3.13858 D25 3.11896 -0.00007 0.00392 0.00013 0.00406 3.12301 D26 -0.02633 -0.00002 0.00385 0.00092 0.00477 -0.02156 D27 -2.58182 -0.00001 0.01881 0.00526 0.02401 -2.55780 D28 -0.43727 0.00005 0.01745 0.00483 0.02219 -0.41508 D29 1.65578 0.00005 0.02258 0.00493 0.02751 1.68329 D30 0.58023 0.00005 0.01673 0.00616 0.02284 0.60306 D31 2.72477 0.00011 0.01537 0.00572 0.02101 2.74579 D32 -1.46536 0.00011 0.02051 0.00582 0.02633 -1.43903 D33 0.00009 -0.00002 -0.00023 0.00000 -0.00025 -0.00015 D34 3.13815 0.00003 -0.00021 0.00101 0.00080 3.13895 D35 -3.13781 -0.00006 -0.00017 -0.00079 -0.00096 -3.13876 D36 0.00025 -0.00001 -0.00014 0.00022 0.00008 0.00033 D37 0.83547 -0.00012 -0.00369 0.00359 0.00011 0.83558 D38 2.94903 0.00008 -0.00318 0.00386 0.00084 2.94987 D39 -1.32349 0.00010 -0.00378 0.00407 0.00025 -1.32324 D40 0.82621 -0.00014 -0.01465 -0.00404 -0.01863 0.80758 D41 -1.15539 0.00004 -0.01523 -0.00358 -0.01884 -1.17423 D42 2.99366 -0.00010 -0.01694 -0.00439 -0.02127 2.97239 D43 1.01206 0.00007 -0.01753 -0.00393 -0.02148 0.99058 D44 -1.28945 -0.00012 -0.01772 -0.00478 -0.02252 -1.31197 D45 3.01213 0.00006 -0.01831 -0.00432 -0.02272 2.98941 D46 -1.07184 0.00005 0.00841 -0.00061 0.00742 -1.06442 D47 0.87978 -0.00011 0.00724 -0.00074 0.00640 0.88618 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.049783 0.001800 NO RMS Displacement 0.011143 0.001200 NO Predicted change in Energy=-8.545659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910695 -1.037681 -0.784116 2 6 0 -1.598984 -1.508244 -0.819921 3 6 0 -0.513796 -0.615082 -0.850953 4 6 0 -0.756037 0.769422 -0.841508 5 6 0 -2.084750 1.234652 -0.803011 6 6 0 -3.153529 0.340488 -0.774448 7 1 0 0.978560 -1.970359 -1.673095 8 1 0 -3.742134 -1.739479 -0.761453 9 1 0 -1.414608 -2.582356 -0.821676 10 6 0 0.863327 -1.222883 -0.858486 11 6 0 0.336479 1.781878 -0.894998 12 1 0 -2.280613 2.305624 -0.792613 13 1 0 -4.175741 0.714006 -0.742306 14 1 0 0.068417 2.685706 -0.312628 15 8 0 1.921365 -0.307034 -1.138194 16 16 0 1.940605 1.156912 -0.296027 17 8 0 1.812458 0.906878 1.140060 18 1 0 1.082023 -1.706132 0.118663 19 1 0 0.480655 2.119540 -1.942093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394023 0.000000 3 C 2.434786 1.405821 0.000000 4 C 2.812733 2.428742 1.405567 0.000000 5 C 2.417859 2.785630 2.427284 1.408332 0.000000 6 C 1.399432 2.415882 2.808408 2.436483 1.393784 7 H 4.097131 2.754122 2.177113 3.347650 4.518076 8 H 1.088266 2.156381 3.419714 3.900995 3.405012 9 H 2.150747 1.089823 2.163906 3.415922 3.875435 10 C 3.779295 2.479091 1.505306 2.567470 3.838452 11 C 4.301900 3.817925 2.543683 1.490476 2.484002 12 H 3.402170 3.874397 3.414025 2.164865 1.088784 13 H 2.161133 3.403542 3.897194 3.421592 2.155691 14 H 4.791765 4.541672 3.394696 2.152111 2.642377 15 O 4.899799 3.733237 2.471318 2.900907 4.305590 16 S 5.346923 4.461638 3.077660 2.778412 4.057901 17 O 5.458199 4.616522 3.419350 3.246948 4.367057 18 H 4.147727 2.847437 2.162680 3.229358 4.418840 19 H 4.776003 4.329548 3.107680 2.136238 2.943099 6 7 8 9 10 6 C 0.000000 7 H 4.818894 0.000000 8 H 2.161686 4.813455 0.000000 9 H 3.401337 2.612797 2.476175 0.000000 10 C 4.311185 1.111570 4.635359 2.653019 0.000000 11 C 3.777869 3.885484 5.390071 4.703001 3.050817 12 H 2.150366 5.448072 4.301147 4.964188 4.726421 13 H 1.088792 5.885491 2.491579 4.300716 5.399744 14 H 4.011765 4.935399 5.856961 5.496451 4.025780 15 O 5.128952 1.985360 5.853978 4.050432 1.427046 16 S 5.181277 3.549883 6.395250 5.051326 2.672136 17 O 5.352305 4.109467 6.439910 5.141704 3.070980 18 H 4.788131 1.814089 4.903897 2.808055 1.111835 19 H 4.211379 4.128867 5.841051 5.191838 3.534463 11 12 13 14 15 11 C 0.000000 12 H 2.670948 0.000000 13 H 4.639375 2.475336 0.000000 14 H 1.108114 2.427507 4.699479 0.000000 15 O 2.633355 4.960043 6.194672 3.615448 0.000000 16 S 1.822791 4.402819 6.148579 2.417142 1.689009 17 O 2.661878 4.737610 6.280050 2.883784 2.583772 18 H 3.708039 5.313373 5.851702 4.527874 2.059529 19 H 1.109600 2.996753 5.009695 1.773595 2.934307 16 17 18 19 16 S 0.000000 17 O 1.463313 0.000000 18 H 3.017640 2.899070 0.000000 19 H 2.401591 3.569862 4.386812 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057413 0.527160 -0.276479 2 6 0 -1.916228 1.319607 -0.162353 3 6 0 -0.661989 0.742550 0.102644 4 6 0 -0.558362 -0.651429 0.249962 5 6 0 -1.716799 -1.443382 0.130654 6 6 0 -2.955858 -0.860904 -0.130280 7 1 0 0.330813 2.510993 0.894335 8 1 0 -4.022757 0.986202 -0.480723 9 1 0 -1.999276 2.399597 -0.282518 10 6 0 0.512694 1.680853 0.177833 11 6 0 0.728703 -1.339017 0.553615 12 1 0 -1.644361 -2.524170 0.240653 13 1 0 -3.842950 -1.485428 -0.222498 14 1 0 0.769773 -2.335268 0.070176 15 8 0 1.712248 1.100071 0.687956 16 16 0 2.200442 -0.387070 0.053267 17 8 0 2.213761 -0.324242 -1.408636 18 1 0 0.739812 2.103068 -0.825326 19 1 0 0.805321 -1.521148 1.645480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1438111 0.7377851 0.6165105 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1305752966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001104 0.000729 -0.000233 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780048120260E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169372 -0.000253206 -0.000014299 2 6 -0.000213505 -0.000043243 0.000013550 3 6 0.000163606 0.000626597 -0.000078399 4 6 0.000234556 -0.000357158 0.000106454 5 6 -0.000214283 -0.000124393 0.000006372 6 6 0.000061900 0.000283762 0.000012553 7 1 0.000035703 0.000097175 0.000128367 8 1 -0.000031430 0.000027613 0.000017724 9 1 0.000043169 -0.000000378 -0.000005543 10 6 0.000018370 -0.000237578 -0.000160740 11 6 -0.000152187 -0.000035338 0.000028741 12 1 0.000029806 0.000022085 0.000003992 13 1 -0.000021986 -0.000033178 -0.000017273 14 1 0.000035942 -0.000010433 -0.000029532 15 8 -0.000178424 0.000518305 0.000352698 16 16 0.000132346 -0.000413865 -0.000753664 17 8 -0.000109511 -0.000102655 0.000334835 18 1 -0.000054521 0.000026390 0.000033048 19 1 0.000051079 0.000009499 0.000021115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753664 RMS 0.000204116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602635 RMS 0.000096695 Search for a local minimum. Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 DE= -1.11D-05 DEPred=-8.55D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 1.4813D+00 2.5229D-01 Trust test= 1.30D+00 RLast= 8.41D-02 DXMaxT set to 8.81D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 0 Eigenvalues --- 0.00047 0.00314 0.01156 0.01516 0.01666 Eigenvalues --- 0.02035 0.02083 0.02110 0.02121 0.02134 Eigenvalues --- 0.02143 0.04272 0.05525 0.06130 0.06674 Eigenvalues --- 0.07234 0.09149 0.09399 0.12003 0.12408 Eigenvalues --- 0.13471 0.15804 0.16000 0.16008 0.16031 Eigenvalues --- 0.16545 0.20296 0.21748 0.22045 0.24173 Eigenvalues --- 0.24833 0.25941 0.27932 0.31066 0.32272 Eigenvalues --- 0.32763 0.33030 0.33312 0.34919 0.34928 Eigenvalues --- 0.35023 0.35089 0.36894 0.38833 0.41615 Eigenvalues --- 0.42661 0.45434 0.47927 0.50431 0.55667 Eigenvalues --- 0.75160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.57508320D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06783 0.02451 -0.10201 0.05992 -0.05024 Iteration 1 RMS(Cart)= 0.00750510 RMS(Int)= 0.00006451 Iteration 2 RMS(Cart)= 0.00004375 RMS(Int)= 0.00005441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63432 -0.00013 0.00002 -0.00040 -0.00037 2.63395 R2 2.64454 0.00015 -0.00003 0.00049 0.00048 2.64503 R3 2.05653 0.00001 0.00000 0.00001 0.00001 2.05653 R4 2.65662 0.00012 -0.00001 0.00043 0.00041 2.65703 R5 2.05947 0.00001 0.00000 0.00001 0.00001 2.05948 R6 2.65614 -0.00040 -0.00009 -0.00102 -0.00116 2.65498 R7 2.84462 -0.00009 -0.00008 -0.00011 -0.00021 2.84441 R8 2.66136 0.00012 0.00008 0.00037 0.00043 2.66179 R9 2.81659 -0.00009 0.00015 0.00018 0.00033 2.81692 R10 2.63387 -0.00011 0.00001 -0.00034 -0.00031 2.63356 R11 2.05750 0.00002 0.00000 0.00003 0.00003 2.05754 R12 2.05752 0.00001 0.00000 0.00000 0.00000 2.05751 R13 2.10056 -0.00016 0.00007 -0.00040 -0.00033 2.10023 R14 2.69673 -0.00010 -0.00020 -0.00025 -0.00045 2.69627 R15 2.10106 0.00001 0.00005 0.00011 0.00017 2.10123 R16 2.09403 -0.00003 0.00029 0.00004 0.00033 2.09436 R17 3.44458 -0.00004 -0.00032 -0.00011 -0.00042 3.44416 R18 2.09684 -0.00001 -0.00004 0.00005 0.00002 2.09686 R19 3.19176 -0.00060 -0.00007 -0.00099 -0.00104 3.19073 R20 2.76526 0.00036 0.00012 0.00066 0.00077 2.76603 A1 2.08965 -0.00005 -0.00003 -0.00012 -0.00015 2.08950 A2 2.09641 0.00007 -0.00004 0.00038 0.00034 2.09675 A3 2.09713 -0.00002 0.00007 -0.00026 -0.00019 2.09693 A4 2.10883 0.00001 0.00003 -0.00005 -0.00005 2.10878 A5 2.08509 0.00004 -0.00005 0.00033 0.00030 2.08539 A6 2.08926 -0.00005 0.00002 -0.00028 -0.00025 2.08901 A7 2.08590 0.00005 0.00004 0.00024 0.00031 2.08621 A8 2.03731 -0.00017 0.00006 -0.00044 -0.00023 2.03708 A9 2.15967 0.00012 -0.00010 0.00018 -0.00010 2.15957 A10 2.08079 0.00000 -0.00008 -0.00009 -0.00015 2.08064 A11 2.14425 -0.00004 0.00078 0.00019 0.00080 2.14505 A12 2.05799 0.00004 -0.00070 -0.00011 -0.00067 2.05732 A13 2.10842 0.00002 0.00006 0.00009 0.00012 2.10854 A14 2.08854 -0.00005 0.00002 -0.00029 -0.00025 2.08829 A15 2.08622 0.00002 -0.00009 0.00020 0.00013 2.08635 A16 2.09276 -0.00004 -0.00002 -0.00006 -0.00008 2.09269 A17 2.09550 -0.00002 0.00006 -0.00026 -0.00021 2.09530 A18 2.09491 0.00006 -0.00004 0.00032 0.00028 2.09520 A19 1.94983 0.00009 -0.00004 0.00142 0.00144 1.95127 A20 2.00439 -0.00009 -0.00054 -0.00178 -0.00253 2.00185 A21 1.92949 -0.00005 0.00026 -0.00087 -0.00057 1.92892 A22 1.78346 0.00001 -0.00023 0.00021 0.00005 1.78351 A23 1.90859 0.00000 -0.00008 0.00014 0.00005 1.90863 A24 1.88112 0.00005 0.00063 0.00101 0.00171 1.88283 A25 1.93679 0.00004 -0.00081 0.00003 -0.00073 1.93606 A26 1.98272 -0.00006 0.00143 0.00047 0.00172 1.98444 A27 1.91327 0.00006 -0.00021 -0.00009 -0.00027 1.91300 A28 1.89636 0.00002 -0.00067 0.00001 -0.00058 1.89578 A29 1.85372 -0.00002 -0.00008 -0.00035 -0.00045 1.85327 A30 1.87557 -0.00004 0.00030 -0.00013 0.00019 1.87576 A31 2.05666 0.00007 -0.00074 -0.00126 -0.00217 2.05450 A32 1.69442 0.00006 0.00099 -0.00013 0.00069 1.69510 A33 1.87969 -0.00010 -0.00053 -0.00081 -0.00136 1.87833 A34 1.91797 -0.00005 -0.00013 -0.00073 -0.00083 1.91714 D1 -0.00367 0.00000 0.00014 0.00001 0.00015 -0.00352 D2 3.13564 -0.00001 0.00014 0.00003 0.00017 3.13581 D3 3.14039 0.00001 0.00002 0.00019 0.00021 3.14060 D4 -0.00349 0.00000 0.00002 0.00022 0.00023 -0.00325 D5 0.00198 0.00000 -0.00040 0.00009 -0.00030 0.00168 D6 -3.13711 -0.00001 -0.00020 -0.00040 -0.00061 -3.13772 D7 3.14111 -0.00001 -0.00028 -0.00009 -0.00037 3.14074 D8 0.00201 -0.00001 -0.00008 -0.00059 -0.00067 0.00134 D9 0.00348 0.00000 0.00048 -0.00006 0.00042 0.00390 D10 3.11934 -0.00003 0.00063 -0.00088 -0.00027 3.11907 D11 -3.13582 0.00001 0.00048 -0.00008 0.00040 -3.13542 D12 -0.01997 -0.00002 0.00063 -0.00091 -0.00029 -0.02025 D13 -0.00161 0.00001 -0.00084 0.00001 -0.00082 -0.00243 D14 -3.12369 0.00003 -0.00101 0.00116 0.00015 -3.12354 D15 -3.11556 0.00004 -0.00100 0.00091 -0.00008 -3.11564 D16 0.04555 0.00006 -0.00117 0.00205 0.00089 0.04644 D17 0.92789 0.00003 -0.00530 -0.00715 -0.01242 0.91547 D18 2.94845 0.00005 -0.00600 -0.00705 -0.01303 2.93542 D19 -1.20185 0.00000 -0.00535 -0.00770 -0.01307 -1.21492 D20 -2.24064 0.00000 -0.00514 -0.00801 -0.01313 -2.25377 D21 -0.22008 0.00002 -0.00584 -0.00791 -0.01374 -0.23382 D22 1.91280 -0.00003 -0.00519 -0.00856 -0.01379 1.89902 D23 -0.00003 0.00000 0.00059 0.00009 0.00067 0.00065 D24 3.13858 0.00000 0.00048 0.00028 0.00076 3.13934 D25 3.12301 -0.00002 0.00077 -0.00100 -0.00023 3.12278 D26 -0.02156 -0.00002 0.00065 -0.00080 -0.00015 -0.02172 D27 -2.55780 0.00001 0.00742 0.00313 0.01058 -2.54722 D28 -0.41508 0.00003 0.00698 0.00351 0.01053 -0.40455 D29 1.68329 -0.00003 0.00815 0.00359 0.01173 1.69502 D30 0.60306 0.00003 0.00725 0.00426 0.01154 0.61460 D31 2.74579 0.00005 0.00680 0.00464 0.01148 2.75727 D32 -1.43903 -0.00001 0.00798 0.00472 0.01269 -1.42634 D33 -0.00015 0.00000 0.00003 -0.00014 -0.00011 -0.00026 D34 3.13895 0.00001 -0.00017 0.00036 0.00019 3.13914 D35 -3.13876 -0.00001 0.00015 -0.00033 -0.00019 -3.13895 D36 0.00033 0.00000 -0.00005 0.00016 0.00011 0.00045 D37 0.83558 -0.00003 0.00594 0.00808 0.01397 0.84955 D38 2.94987 0.00004 0.00543 0.00901 0.01441 2.96428 D39 -1.32324 0.00007 0.00548 0.00966 0.01516 -1.30808 D40 0.80758 -0.00003 -0.00578 -0.00296 -0.00877 0.79882 D41 -1.17423 0.00003 -0.00589 -0.00190 -0.00777 -1.18200 D42 2.97239 -0.00001 -0.00632 -0.00259 -0.00894 2.96346 D43 0.99058 0.00005 -0.00643 -0.00152 -0.00795 0.98264 D44 -1.31197 -0.00004 -0.00660 -0.00305 -0.00966 -1.32163 D45 2.98941 0.00002 -0.00671 -0.00199 -0.00867 2.98074 D46 -1.06442 0.00002 -0.00043 -0.00297 -0.00329 -1.06771 D47 0.88618 -0.00008 -0.00061 -0.00413 -0.00471 0.88147 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.027303 0.001800 NO RMS Displacement 0.007505 0.001200 NO Predicted change in Energy=-2.046534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911373 -1.038179 -0.787517 2 6 0 -1.599729 -1.508523 -0.820976 3 6 0 -0.514460 -0.615037 -0.849633 4 6 0 -0.756388 0.768895 -0.839670 5 6 0 -2.085400 1.234189 -0.804046 6 6 0 -3.154215 0.340249 -0.778017 7 1 0 0.976875 -1.979593 -1.660302 8 1 0 -3.743015 -1.739794 -0.766475 9 1 0 -1.414912 -2.582566 -0.822778 10 6 0 0.862538 -1.222878 -0.854383 11 6 0 0.335681 1.782208 -0.890856 12 1 0 -2.281025 2.305224 -0.793983 13 1 0 -4.176563 0.713589 -0.748268 14 1 0 0.069975 2.680819 -0.299082 15 8 0 1.917086 -0.307893 -1.148503 16 16 0 1.944436 1.155600 -0.306877 17 8 0 1.826906 0.904535 1.130355 18 1 0 1.083810 -1.694413 0.127994 19 1 0 0.472774 2.129422 -1.935787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393827 0.000000 3 C 2.434769 1.406039 0.000000 4 C 2.812863 2.428622 1.404955 0.000000 5 C 2.417884 2.785432 2.426844 1.408560 0.000000 6 C 1.399688 2.415829 2.808204 2.436620 1.393618 7 H 4.094690 2.750502 2.177906 3.351391 4.520962 8 H 1.088271 2.156416 3.419877 3.901131 3.404948 9 H 2.150760 1.089830 2.163956 3.415587 3.875245 10 C 3.779020 2.479005 1.505196 2.566768 3.837975 11 C 4.302165 3.818325 2.543860 1.490650 2.483847 12 H 3.402312 3.874217 3.413470 2.164928 1.088801 13 H 2.161235 3.403402 3.896989 3.421843 2.155713 14 H 4.791445 4.539919 3.392247 2.151874 2.644498 15 O 4.896698 3.730519 2.469023 2.898675 4.303088 16 S 5.350006 4.463514 3.078296 2.779903 4.061149 17 O 5.468424 4.623026 3.422199 3.251585 4.376839 18 H 4.150939 2.852452 2.162238 3.223444 4.414669 19 H 4.775424 4.332749 3.112301 2.136199 2.937097 6 7 8 9 10 6 C 0.000000 7 H 4.819336 0.000000 8 H 2.161804 4.809759 0.000000 9 H 3.401474 2.604930 2.476590 0.000000 10 C 4.310859 1.111394 4.635304 2.652645 0.000000 11 C 3.777744 3.892856 5.390336 4.703239 3.051139 12 H 2.150313 5.451980 4.301203 4.964018 4.725796 13 H 1.088790 5.885827 2.491462 4.300803 5.399417 14 H 4.012861 4.939112 5.856549 5.493848 4.021861 15 O 5.125958 1.985074 5.850900 4.047523 1.426806 16 S 5.184884 3.549278 6.398565 5.052253 2.669724 17 O 5.363942 4.102258 6.450927 5.146260 3.065139 18 H 4.787648 1.814047 4.909213 2.817161 1.111923 19 H 4.206736 4.148978 5.840463 5.196632 3.543906 11 12 13 14 15 11 C 0.000000 12 H 2.670221 0.000000 13 H 4.639248 2.475572 0.000000 14 H 1.108286 2.431707 4.701579 0.000000 15 O 2.633581 4.957641 6.191621 3.614656 0.000000 16 S 1.822570 4.406068 6.152790 2.416601 1.688459 17 O 2.660706 4.747643 6.293435 2.878417 2.582888 18 H 3.699277 5.307472 5.851311 4.511420 2.060639 19 H 1.109609 2.986308 5.003111 1.773440 2.940469 16 17 18 19 16 S 0.000000 17 O 1.463722 0.000000 18 H 3.008715 2.882959 0.000000 19 H 2.401554 3.568648 4.387969 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059167 0.528611 -0.272809 2 6 0 -1.917154 1.319840 -0.160932 3 6 0 -0.662475 0.741223 0.099702 4 6 0 -0.559193 -0.652446 0.244328 5 6 0 -1.718818 -1.443478 0.127803 6 6 0 -2.958156 -0.859953 -0.128541 7 1 0 0.330354 2.515514 0.880379 8 1 0 -4.024844 0.988383 -0.473835 9 1 0 -1.999326 2.400099 -0.279333 10 6 0 0.513016 1.678539 0.172352 11 6 0 0.727904 -1.342309 0.543507 12 1 0 -1.646633 -2.524430 0.236514 13 1 0 -3.846159 -1.483510 -0.218483 14 1 0 0.770270 -2.333187 0.048871 15 8 0 1.707243 1.097762 0.694171 16 16 0 2.201656 -0.386136 0.058169 17 8 0 2.223685 -0.317581 -1.403781 18 1 0 0.745386 2.090980 -0.833764 19 1 0 0.801295 -1.537290 1.633382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1484785 0.7370199 0.6158099 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1313885674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000876 0.000407 -0.000058 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780069153500E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122138 -0.000156574 0.000007490 2 6 -0.000204446 -0.000035233 0.000011174 3 6 0.000052188 0.000136984 -0.000067734 4 6 0.000202022 0.000028079 0.000029631 5 6 -0.000216089 -0.000073668 0.000013711 6 6 0.000080968 0.000190359 -0.000003850 7 1 -0.000005540 0.000067531 0.000088566 8 1 -0.000017860 0.000027233 0.000007050 9 1 0.000027000 0.000003958 -0.000012663 10 6 -0.000050479 -0.000300651 -0.000085883 11 6 -0.000257413 0.000086999 0.000020406 12 1 0.000022376 0.000013975 0.000011550 13 1 -0.000011917 -0.000025459 -0.000005275 14 1 0.000023300 -0.000038988 -0.000027204 15 8 0.000097368 0.000338824 0.000271623 16 16 0.000102735 -0.000169448 -0.000432271 17 8 -0.000028861 -0.000094096 0.000154289 18 1 0.000003209 0.000013099 0.000005288 19 1 0.000059301 -0.000012925 0.000014102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432271 RMS 0.000125765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298539 RMS 0.000054132 Search for a local minimum. Step number 34 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 DE= -2.10D-06 DEPred=-2.05D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 1.4813D+00 1.6381D-01 Trust test= 1.03D+00 RLast= 5.46D-02 DXMaxT set to 8.81D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 0 Eigenvalues --- 0.00050 0.00312 0.01194 0.01525 0.01663 Eigenvalues --- 0.02030 0.02086 0.02111 0.02118 0.02135 Eigenvalues --- 0.02148 0.04308 0.05526 0.06153 0.06757 Eigenvalues --- 0.07338 0.09237 0.09603 0.11988 0.12062 Eigenvalues --- 0.12555 0.15366 0.15998 0.16004 0.16018 Eigenvalues --- 0.16459 0.19053 0.21879 0.22071 0.24241 Eigenvalues --- 0.24708 0.25725 0.26327 0.30914 0.31713 Eigenvalues --- 0.32681 0.33012 0.33226 0.34883 0.34925 Eigenvalues --- 0.35023 0.35088 0.35771 0.37250 0.41517 Eigenvalues --- 0.42564 0.45686 0.48603 0.50744 0.55442 Eigenvalues --- 0.75608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-6.22488556D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22017 -0.01523 -0.27565 -0.01669 0.08740 Iteration 1 RMS(Cart)= 0.00088493 RMS(Int)= 0.00003409 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00003408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63395 -0.00010 -0.00019 -0.00018 -0.00038 2.63357 R2 2.64503 0.00010 0.00013 0.00027 0.00038 2.64540 R3 2.05653 0.00000 0.00000 0.00000 -0.00001 2.05653 R4 2.65703 0.00011 0.00014 0.00031 0.00047 2.65749 R5 2.05948 0.00000 -0.00001 0.00003 0.00002 2.05950 R6 2.65498 0.00002 -0.00042 0.00004 -0.00035 2.65463 R7 2.84441 0.00007 -0.00019 0.00017 -0.00002 2.84439 R8 2.66179 0.00011 0.00009 0.00034 0.00044 2.66223 R9 2.81692 -0.00008 -0.00014 -0.00001 -0.00014 2.81678 R10 2.63356 -0.00011 -0.00016 -0.00020 -0.00037 2.63318 R11 2.05754 0.00001 0.00000 0.00004 0.00005 2.05758 R12 2.05751 0.00000 0.00000 0.00001 0.00001 2.05752 R13 2.10023 -0.00011 -0.00027 -0.00022 -0.00049 2.09974 R14 2.69627 0.00014 0.00015 0.00017 0.00031 2.69658 R15 2.10123 0.00000 0.00005 0.00002 0.00007 2.10130 R16 2.09436 -0.00005 -0.00004 0.00001 -0.00003 2.09432 R17 3.44416 0.00008 -0.00010 0.00026 0.00016 3.44432 R18 2.09686 -0.00001 -0.00006 0.00001 -0.00005 2.09681 R19 3.19073 -0.00030 -0.00124 -0.00080 -0.00207 3.18866 R20 2.76603 0.00017 0.00036 -0.00004 0.00032 2.76636 A1 2.08950 0.00001 -0.00004 -0.00002 -0.00006 2.08944 A2 2.09675 0.00003 0.00017 0.00015 0.00032 2.09707 A3 2.09693 -0.00004 -0.00013 -0.00013 -0.00026 2.09667 A4 2.10878 0.00000 0.00002 0.00002 0.00006 2.10884 A5 2.08539 0.00003 0.00013 0.00010 0.00022 2.08562 A6 2.08901 -0.00003 -0.00015 -0.00012 -0.00028 2.08873 A7 2.08621 -0.00001 0.00001 0.00003 0.00002 2.08623 A8 2.03708 -0.00003 -0.00033 -0.00009 -0.00051 2.03657 A9 2.15957 0.00003 0.00034 0.00004 0.00048 2.16005 A10 2.08064 -0.00003 0.00003 -0.00014 -0.00013 2.08051 A11 2.14505 0.00002 -0.00002 0.00027 0.00036 2.14541 A12 2.05732 0.00000 -0.00001 -0.00013 -0.00023 2.05709 A13 2.10854 0.00001 0.00001 0.00008 0.00011 2.10866 A14 2.08829 -0.00003 -0.00012 -0.00015 -0.00029 2.08800 A15 2.08635 0.00002 0.00011 0.00007 0.00017 2.08653 A16 2.09269 0.00002 -0.00003 0.00003 -0.00001 2.09268 A17 2.09530 -0.00004 -0.00012 -0.00014 -0.00026 2.09504 A18 2.09520 0.00002 0.00016 0.00011 0.00027 2.09546 A19 1.95127 0.00004 0.00051 0.00003 0.00050 1.95177 A20 2.00185 -0.00008 -0.00018 -0.00016 -0.00023 2.00162 A21 1.92892 0.00000 -0.00023 0.00008 -0.00017 1.92875 A22 1.78351 0.00004 0.00003 0.00012 0.00010 1.78362 A23 1.90863 -0.00001 0.00001 0.00018 0.00021 1.90884 A24 1.88283 0.00001 -0.00013 -0.00024 -0.00040 1.88243 A25 1.93606 0.00002 0.00001 0.00003 0.00001 1.93607 A26 1.98444 -0.00005 -0.00039 0.00026 -0.00001 1.98443 A27 1.91300 0.00005 0.00020 0.00035 0.00053 1.91353 A28 1.89578 0.00003 0.00020 -0.00042 -0.00028 1.89550 A29 1.85327 0.00000 -0.00034 0.00022 -0.00010 1.85317 A30 1.87576 -0.00005 0.00032 -0.00046 -0.00015 1.87561 A31 2.05450 0.00006 0.00117 0.00039 0.00164 2.05614 A32 1.69510 0.00008 0.00036 0.00080 0.00128 1.69638 A33 1.87833 -0.00002 -0.00059 -0.00031 -0.00089 1.87744 A34 1.91714 -0.00009 -0.00001 -0.00037 -0.00040 1.91674 D1 -0.00352 0.00000 -0.00002 0.00019 0.00017 -0.00335 D2 3.13581 -0.00001 -0.00008 0.00020 0.00012 3.13592 D3 3.14060 0.00001 0.00013 0.00018 0.00031 3.14091 D4 -0.00325 0.00000 0.00006 0.00019 0.00025 -0.00300 D5 0.00168 0.00000 -0.00008 -0.00029 -0.00037 0.00131 D6 -3.13772 0.00000 -0.00049 0.00022 -0.00027 -3.13799 D7 3.14074 0.00000 -0.00022 -0.00028 -0.00050 3.14024 D8 0.00134 0.00000 -0.00063 0.00023 -0.00040 0.00094 D9 0.00390 -0.00001 0.00022 -0.00001 0.00021 0.00412 D10 3.11907 -0.00003 0.00104 -0.00119 -0.00013 3.11894 D11 -3.13542 0.00000 0.00029 -0.00002 0.00027 -3.13515 D12 -0.02025 -0.00003 0.00111 -0.00119 -0.00008 -0.02033 D13 -0.00243 0.00001 -0.00032 -0.00007 -0.00039 -0.00283 D14 -3.12354 0.00002 -0.00017 -0.00048 -0.00065 -3.12419 D15 -3.11564 0.00004 -0.00119 0.00119 -0.00001 -3.11564 D16 0.04644 0.00004 -0.00104 0.00079 -0.00026 0.04618 D17 0.91547 0.00002 0.00183 -0.00056 0.00125 0.91672 D18 2.93542 0.00004 0.00210 -0.00050 0.00159 2.93701 D19 -1.21492 0.00000 0.00162 -0.00087 0.00076 -1.21416 D20 -2.25377 -0.00001 0.00268 -0.00179 0.00088 -2.25289 D21 -0.23382 0.00001 0.00295 -0.00172 0.00122 -0.23260 D22 1.89902 -0.00003 0.00247 -0.00209 0.00039 1.89941 D23 0.00065 -0.00001 0.00022 -0.00003 0.00020 0.00085 D24 3.13934 -0.00001 0.00052 -0.00059 -0.00007 3.13927 D25 3.12278 -0.00001 0.00008 0.00036 0.00045 3.12323 D26 -0.02172 -0.00001 0.00038 -0.00020 0.00018 -0.02153 D27 -2.54722 0.00002 0.00000 0.00185 0.00183 -2.54539 D28 -0.40455 0.00004 -0.00003 0.00152 0.00146 -0.40309 D29 1.69502 -0.00003 0.00028 0.00135 0.00164 1.69666 D30 0.61460 0.00002 0.00015 0.00145 0.00158 0.61618 D31 2.75727 0.00004 0.00012 0.00111 0.00121 2.75848 D32 -1.42634 -0.00002 0.00043 0.00095 0.00138 -1.42496 D33 -0.00026 0.00000 -0.00002 0.00021 0.00018 -0.00008 D34 3.13914 0.00000 0.00038 -0.00030 0.00008 3.13922 D35 -3.13895 0.00000 -0.00032 0.00077 0.00045 -3.13850 D36 0.00045 0.00000 0.00008 0.00026 0.00035 0.00079 D37 0.84955 -0.00004 -0.00308 0.00049 -0.00257 0.84698 D38 2.96428 -0.00001 -0.00254 0.00052 -0.00201 2.96227 D39 -1.30808 0.00001 -0.00256 0.00068 -0.00188 -1.30997 D40 0.79882 -0.00004 -0.00029 -0.00222 -0.00249 0.79632 D41 -1.18200 0.00003 -0.00026 -0.00206 -0.00232 -1.18432 D42 2.96346 -0.00002 -0.00041 -0.00232 -0.00271 2.96075 D43 0.98264 0.00004 -0.00038 -0.00215 -0.00253 0.98010 D44 -1.32163 -0.00004 -0.00054 -0.00250 -0.00305 -1.32467 D45 2.98074 0.00003 -0.00051 -0.00234 -0.00287 2.97787 D46 -1.06771 0.00003 0.00161 0.00126 0.00280 -1.06491 D47 0.88147 0.00002 0.00112 0.00116 0.00227 0.88373 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003546 0.001800 NO RMS Displacement 0.000885 0.001200 YES Predicted change in Energy=-8.082297D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911352 -1.038337 -0.787421 2 6 0 -1.599887 -1.508579 -0.820910 3 6 0 -0.514406 -0.614973 -0.849894 4 6 0 -0.756227 0.768791 -0.839968 5 6 0 -2.085497 1.234066 -0.804531 6 6 0 -3.154196 0.340297 -0.778422 7 1 0 0.977084 -1.979591 -1.660578 8 1 0 -3.743183 -1.739706 -0.765835 9 1 0 -1.414794 -2.582586 -0.822440 10 6 0 0.862258 -1.223547 -0.854456 11 6 0 0.335501 1.782387 -0.890654 12 1 0 -2.280894 2.305167 -0.794438 13 1 0 -4.176639 0.713411 -0.748898 14 1 0 0.070091 2.680091 -0.297405 15 8 0 1.917388 -0.308459 -1.146961 16 16 0 1.944829 1.155479 -0.308312 17 8 0 1.827914 0.906160 1.129448 18 1 0 1.082823 -1.695513 0.127913 19 1 0 0.472187 2.131299 -1.935043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393624 0.000000 3 C 2.434849 1.406286 0.000000 4 C 2.813012 2.428691 1.404771 0.000000 5 C 2.417880 2.785351 2.426794 1.408791 0.000000 6 C 1.399887 2.415786 2.808227 2.436729 1.393421 7 H 4.094912 2.750942 2.178058 3.351325 4.521041 8 H 1.088268 2.156425 3.420101 3.901277 3.404811 9 H 2.150725 1.089841 2.164012 3.415515 3.875176 10 C 3.778748 2.478816 1.505187 2.566928 3.838178 11 C 4.302231 3.818514 2.543883 1.490576 2.483808 12 H 3.402432 3.874161 3.413322 2.164978 1.088825 13 H 2.161262 3.403244 3.897018 3.422072 2.155702 14 H 4.791224 4.539586 3.391804 2.151801 2.644755 15 O 4.896807 3.730660 2.468972 2.898781 4.303455 16 S 5.350222 4.463740 3.078255 2.779909 4.061519 17 O 5.469561 4.624357 3.423172 3.251962 4.377508 18 H 4.150079 2.851692 2.162133 3.223616 4.414764 19 H 4.776187 4.333993 3.113346 2.136497 2.936806 6 7 8 9 10 6 C 0.000000 7 H 4.819498 0.000000 8 H 2.161822 4.810305 0.000000 9 H 3.401573 2.605218 2.476902 0.000000 10 C 4.310835 1.111135 4.635123 2.651977 0.000000 11 C 3.777592 3.893186 5.390397 4.703315 3.051954 12 H 2.150262 5.451951 4.301175 4.963974 4.725974 13 H 1.088795 5.885939 2.491174 4.300789 5.399392 14 H 4.012735 4.938980 5.856202 5.493297 4.021968 15 O 5.126175 1.985109 5.851136 4.047271 1.426970 16 S 5.185131 3.548777 6.398821 5.052180 2.670206 17 O 5.364847 4.103135 6.452118 5.147462 3.066597 18 H 4.787306 1.813996 4.908266 2.815699 1.111958 19 H 4.206675 4.150864 5.841325 5.198008 3.546099 11 12 13 14 15 11 C 0.000000 12 H 2.669845 0.000000 13 H 4.639203 2.475805 0.000000 14 H 1.108269 2.432024 4.701744 0.000000 15 O 2.634331 4.957911 6.191917 3.614649 0.000000 16 S 1.822656 4.406227 6.153203 2.416445 1.687365 17 O 2.660054 4.747721 6.294441 2.876227 2.581733 18 H 3.700238 5.307614 5.850953 4.511368 2.060515 19 H 1.109581 2.985073 5.002892 1.773334 2.943144 16 17 18 19 16 S 0.000000 17 O 1.463894 0.000000 18 H 3.010233 2.885643 0.000000 19 H 2.401490 3.567922 4.390121 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059335 0.528586 -0.272826 2 6 0 -1.917511 1.319719 -0.160857 3 6 0 -0.662588 0.741095 0.099911 4 6 0 -0.559152 -0.652406 0.244263 5 6 0 -1.719018 -1.443512 0.127826 6 6 0 -2.958248 -0.860150 -0.128336 7 1 0 0.330336 2.515383 0.880897 8 1 0 -4.025105 0.988003 -0.474197 9 1 0 -1.999447 2.400006 -0.279259 10 6 0 0.512382 1.679066 0.172339 11 6 0 0.727820 -1.342663 0.542696 12 1 0 -1.646519 -2.524490 0.236309 13 1 0 -3.846399 -1.483525 -0.218149 14 1 0 0.770469 -2.332634 0.046310 15 8 0 1.707491 1.098141 0.692419 16 16 0 2.201729 -0.385704 0.059068 17 8 0 2.224713 -0.318416 -1.403098 18 1 0 0.743858 2.091965 -0.833834 19 1 0 0.801407 -1.539658 1.632168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487624 0.7369613 0.6156720 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1268522176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000024 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079420435E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062351 -0.000069240 0.000006154 2 6 -0.000090844 -0.000007401 0.000002535 3 6 -0.000016742 -0.000000410 -0.000059040 4 6 0.000103020 0.000062995 0.000014531 5 6 -0.000109377 -0.000036180 0.000019669 6 6 0.000050967 0.000093677 0.000002009 7 1 -0.000008737 0.000014406 0.000010799 8 1 -0.000008116 0.000015338 -0.000003237 9 1 0.000014063 0.000005797 -0.000013377 10 6 -0.000023688 -0.000092730 0.000063852 11 6 -0.000179246 0.000074311 -0.000030330 12 1 0.000015423 0.000004766 0.000001734 13 1 -0.000005088 -0.000013903 -0.000002088 14 1 0.000006508 -0.000025945 -0.000015505 15 8 0.000094086 0.000061444 0.000012052 16 16 0.000048637 -0.000029501 -0.000094346 17 8 0.000015747 -0.000036168 0.000087089 18 1 0.000008622 0.000005978 -0.000008301 19 1 0.000022414 -0.000027236 0.000005799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179246 RMS 0.000051386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101363 RMS 0.000024328 Search for a local minimum. Step number 35 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 DE= -1.03D-06 DEPred=-8.08D-07 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 1.4813D+00 3.0976D-02 Trust test= 1.27D+00 RLast= 1.03D-02 DXMaxT set to 8.81D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 Eigenvalues --- 0.00047 0.00362 0.01113 0.01526 0.01663 Eigenvalues --- 0.02027 0.02086 0.02108 0.02114 0.02136 Eigenvalues --- 0.02156 0.04300 0.05563 0.06159 0.06837 Eigenvalues --- 0.07047 0.09286 0.09398 0.11039 0.12068 Eigenvalues --- 0.12606 0.15130 0.15996 0.16005 0.16015 Eigenvalues --- 0.16409 0.18096 0.21899 0.22108 0.23613 Eigenvalues --- 0.24403 0.25023 0.27109 0.30562 0.31710 Eigenvalues --- 0.32691 0.33012 0.33160 0.34800 0.34923 Eigenvalues --- 0.35023 0.35085 0.35281 0.37178 0.41571 Eigenvalues --- 0.42531 0.45711 0.48641 0.50719 0.55933 Eigenvalues --- 0.75114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.25674177D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25428 -0.18209 -0.13900 0.00804 0.05877 Iteration 1 RMS(Cart)= 0.00098228 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63357 -0.00005 -0.00011 -0.00011 -0.00022 2.63335 R2 2.64540 0.00004 0.00014 0.00008 0.00022 2.64562 R3 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R4 2.65749 0.00003 0.00014 0.00003 0.00018 2.65767 R5 2.05950 0.00000 0.00001 -0.00001 0.00000 2.05950 R6 2.65463 0.00004 -0.00007 -0.00010 -0.00016 2.65447 R7 2.84439 0.00005 0.00010 -0.00001 0.00009 2.84448 R8 2.66223 0.00004 0.00010 0.00007 0.00018 2.66241 R9 2.81678 -0.00006 -0.00012 -0.00014 -0.00025 2.81653 R10 2.63318 -0.00006 -0.00011 -0.00014 -0.00024 2.63294 R11 2.05758 0.00000 0.00002 0.00000 0.00002 2.05760 R12 2.05752 0.00000 0.00001 0.00000 0.00000 2.05753 R13 2.09974 -0.00002 -0.00020 0.00000 -0.00020 2.09954 R14 2.69658 0.00008 0.00012 0.00014 0.00025 2.69683 R15 2.10130 -0.00001 0.00000 0.00001 0.00001 2.10131 R16 2.09432 -0.00003 -0.00016 -0.00001 -0.00016 2.09416 R17 3.44432 0.00010 0.00022 0.00016 0.00039 3.44471 R18 2.09681 -0.00001 0.00002 -0.00003 -0.00001 2.09680 R19 3.18866 -0.00003 -0.00026 0.00005 -0.00022 3.18844 R20 2.76636 0.00009 0.00002 0.00020 0.00022 2.76658 A1 2.08944 0.00001 -0.00001 0.00001 -0.00001 2.08943 A2 2.09707 0.00001 0.00013 0.00007 0.00020 2.09727 A3 2.09667 -0.00002 -0.00012 -0.00008 -0.00019 2.09648 A4 2.10884 0.00000 0.00000 -0.00002 -0.00001 2.10883 A5 2.08562 0.00002 0.00010 0.00008 0.00018 2.08580 A6 2.08873 -0.00001 -0.00011 -0.00006 -0.00017 2.08855 A7 2.08623 -0.00001 0.00001 0.00002 0.00002 2.08626 A8 2.03657 0.00000 -0.00017 0.00000 -0.00019 2.03638 A9 2.16005 0.00000 0.00015 -0.00001 0.00016 2.16020 A10 2.08051 -0.00001 -0.00002 0.00000 -0.00003 2.08048 A11 2.14541 0.00002 -0.00024 0.00017 -0.00003 2.14538 A12 2.05709 -0.00001 0.00026 -0.00018 0.00006 2.05715 A13 2.10866 0.00000 0.00002 -0.00001 0.00002 2.10868 A14 2.08800 -0.00002 -0.00011 -0.00009 -0.00020 2.08780 A15 2.08653 0.00002 0.00009 0.00010 0.00018 2.08670 A16 2.09268 0.00001 0.00000 0.00000 0.00000 2.09268 A17 2.09504 -0.00002 -0.00011 -0.00007 -0.00018 2.09486 A18 2.09546 0.00001 0.00011 0.00007 0.00018 2.09564 A19 1.95177 -0.00001 0.00021 -0.00009 0.00012 1.95189 A20 2.00162 -0.00002 -0.00005 -0.00006 -0.00010 2.00153 A21 1.92875 0.00002 -0.00024 0.00012 -0.00012 1.92863 A22 1.78362 0.00000 0.00009 -0.00009 -0.00001 1.78360 A23 1.90884 0.00000 0.00011 0.00003 0.00015 1.90899 A24 1.88243 0.00000 -0.00010 0.00008 -0.00002 1.88241 A25 1.93607 0.00000 0.00041 -0.00008 0.00032 1.93639 A26 1.98443 -0.00002 -0.00050 0.00018 -0.00028 1.98416 A27 1.91353 0.00001 0.00019 -0.00015 0.00003 1.91356 A28 1.89550 0.00001 0.00017 -0.00003 0.00012 1.89562 A29 1.85317 0.00001 0.00011 0.00010 0.00022 1.85339 A30 1.87561 -0.00002 -0.00037 -0.00001 -0.00039 1.87522 A31 2.05614 -0.00002 0.00016 -0.00024 -0.00007 2.05607 A32 1.69638 0.00003 -0.00026 0.00034 0.00012 1.69649 A33 1.87744 0.00003 0.00010 0.00002 0.00012 1.87756 A34 1.91674 -0.00002 -0.00014 -0.00016 -0.00031 1.91643 D1 -0.00335 0.00000 -0.00001 0.00000 -0.00001 -0.00336 D2 3.13592 0.00000 -0.00003 0.00013 0.00010 3.13603 D3 3.14091 0.00000 0.00010 -0.00009 0.00001 3.14092 D4 -0.00300 0.00000 0.00008 0.00004 0.00012 -0.00288 D5 0.00131 0.00000 0.00011 0.00026 0.00037 0.00168 D6 -3.13799 0.00000 0.00008 -0.00004 0.00004 -3.13794 D7 3.14024 0.00000 0.00000 0.00035 0.00035 3.14059 D8 0.00094 0.00000 -0.00002 0.00005 0.00002 0.00097 D9 0.00412 -0.00001 -0.00023 -0.00039 -0.00061 0.00350 D10 3.11894 -0.00002 -0.00097 -0.00021 -0.00118 3.11775 D11 -3.13515 -0.00001 -0.00022 -0.00051 -0.00073 -3.13588 D12 -0.02033 -0.00002 -0.00096 -0.00034 -0.00129 -0.02163 D13 -0.00283 0.00001 0.00037 0.00050 0.00087 -0.00196 D14 -3.12419 0.00001 0.00057 0.00086 0.00144 -3.12275 D15 -3.11564 0.00002 0.00117 0.00031 0.00148 -3.11416 D16 0.04618 0.00002 0.00138 0.00068 0.00205 0.04823 D17 0.91672 0.00000 0.00114 -0.00169 -0.00055 0.91617 D18 2.93701 -0.00001 0.00137 -0.00191 -0.00055 2.93646 D19 -1.21416 0.00000 0.00102 -0.00176 -0.00074 -1.21491 D20 -2.25289 -0.00001 0.00036 -0.00151 -0.00115 -2.25404 D21 -0.23260 -0.00002 0.00059 -0.00173 -0.00114 -0.23375 D22 1.89941 -0.00001 0.00024 -0.00158 -0.00134 1.89807 D23 0.00085 -0.00001 -0.00028 -0.00024 -0.00051 0.00033 D24 3.13927 0.00000 -0.00033 0.00002 -0.00031 3.13896 D25 3.12323 -0.00001 -0.00048 -0.00058 -0.00106 3.12217 D26 -0.02153 0.00000 -0.00053 -0.00032 -0.00085 -0.02239 D27 -2.54539 0.00000 -0.00262 0.00085 -0.00178 -2.54716 D28 -0.40309 0.00001 -0.00245 0.00087 -0.00158 -0.40467 D29 1.69666 -0.00002 -0.00312 0.00087 -0.00225 1.69441 D30 0.61618 0.00000 -0.00241 0.00121 -0.00121 0.61497 D31 2.75848 0.00001 -0.00224 0.00123 -0.00102 2.75746 D32 -1.42496 -0.00002 -0.00292 0.00123 -0.00169 -1.42665 D33 -0.00008 0.00000 0.00004 -0.00014 -0.00011 -0.00019 D34 3.13922 0.00000 0.00006 0.00016 0.00022 3.13944 D35 -3.13850 0.00000 0.00009 -0.00040 -0.00031 -3.13881 D36 0.00079 0.00000 0.00012 -0.00010 0.00002 0.00081 D37 0.84698 0.00000 -0.00099 0.00102 0.00003 0.84702 D38 2.96227 -0.00001 -0.00070 0.00082 0.00012 2.96240 D39 -1.30997 -0.00001 -0.00057 0.00085 0.00027 -1.30969 D40 0.79632 0.00000 0.00175 -0.00115 0.00061 0.79693 D41 -1.18432 0.00001 0.00198 -0.00112 0.00086 -1.18346 D42 2.96075 0.00000 0.00206 -0.00116 0.00091 2.96166 D43 0.98010 0.00001 0.00230 -0.00113 0.00117 0.98127 D44 -1.32467 0.00001 0.00209 -0.00106 0.00102 -1.32365 D45 2.97787 0.00001 0.00232 -0.00103 0.00128 2.97915 D46 -1.06491 0.00001 -0.00018 0.00034 0.00015 -1.06476 D47 0.88373 0.00004 -0.00022 0.00047 0.00024 0.88398 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004125 0.001800 NO RMS Displacement 0.000982 0.001200 YES Predicted change in Energy=-2.169132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911266 -1.038382 -0.787903 2 6 0 -1.599903 -1.508521 -0.821953 3 6 0 -0.514380 -0.614798 -0.850199 4 6 0 -0.756218 0.768871 -0.839700 5 6 0 -2.085585 1.234086 -0.803374 6 6 0 -3.154153 0.340353 -0.777572 7 1 0 0.977439 -1.979977 -1.659463 8 1 0 -3.743215 -1.739620 -0.766888 9 1 0 -1.414594 -2.582487 -0.824623 10 6 0 0.862246 -1.223581 -0.853868 11 6 0 0.335357 1.782384 -0.891383 12 1 0 -2.280821 2.305222 -0.792543 13 1 0 -4.176667 0.713237 -0.747562 14 1 0 0.070171 2.680793 -0.299264 15 8 0 1.917636 -0.308589 -1.146384 16 16 0 1.944716 1.155585 -0.308364 17 8 0 1.827491 0.906358 1.129505 18 1 0 1.082274 -1.694906 0.128936 19 1 0 0.472472 2.129829 -1.936200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393507 0.000000 3 C 2.434823 1.406378 0.000000 4 C 2.813020 2.428711 1.404683 0.000000 5 C 2.417871 2.785342 2.426778 1.408887 0.000000 6 C 1.400003 2.415781 2.808199 2.436715 1.393292 7 H 4.094904 2.750706 2.178106 3.351677 4.521637 8 H 1.088263 2.156438 3.420167 3.901280 3.404703 9 H 2.150729 1.089839 2.163987 3.415449 3.875166 10 C 3.778630 2.478788 1.505235 2.567001 3.838280 11 C 4.302092 3.818392 2.543665 1.490442 2.483815 12 H 3.402524 3.874165 3.413232 2.164951 1.088837 13 H 2.161257 3.403153 3.896992 3.422142 2.155695 14 H 4.791659 4.540122 3.392071 2.151844 2.644687 15 O 4.896877 3.730707 2.469047 2.899047 4.303869 16 S 5.350141 4.463806 3.078148 2.779732 4.061345 17 O 5.469395 4.624593 3.423084 3.251495 4.376711 18 H 4.149697 2.851843 2.162093 3.223121 4.414015 19 H 4.775545 4.332883 3.112274 2.136398 2.937568 6 7 8 9 10 6 C 0.000000 7 H 4.819928 0.000000 8 H 2.161804 4.810305 0.000000 9 H 3.401657 2.604188 2.477142 0.000000 10 C 4.310820 1.111029 4.635098 2.651694 0.000000 11 C 3.777445 3.893273 5.390247 4.703072 3.052024 12 H 2.150266 5.452589 4.301163 4.963978 4.726001 13 H 1.088796 5.886405 2.490936 4.300788 5.399371 14 H 4.012817 4.939236 5.856674 5.493874 4.022326 15 O 5.126421 1.985134 5.851248 4.046962 1.427103 16 S 5.184903 3.548639 6.398829 5.052194 2.670158 17 O 5.364148 4.102664 6.452153 5.147987 3.066285 18 H 4.786580 1.814008 4.908141 2.816279 1.111964 19 H 4.206786 4.149949 5.840543 5.196397 3.545240 11 12 13 14 15 11 C 0.000000 12 H 2.669741 0.000000 13 H 4.639194 2.476019 0.000000 14 H 1.108182 2.431366 4.701901 0.000000 15 O 2.634540 4.958251 6.192230 3.614851 0.000000 16 S 1.822862 4.405821 6.153039 2.416664 1.687251 17 O 2.660427 4.746506 6.293694 2.877182 2.581451 18 H 3.700065 5.306652 5.850116 4.511591 2.060617 19 H 1.109577 2.986526 5.003407 1.773406 2.942481 16 17 18 19 16 S 0.000000 17 O 1.464009 0.000000 18 H 3.010039 2.884971 0.000000 19 H 2.401355 3.568123 4.389219 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059320 0.528660 -0.272358 2 6 0 -1.917652 1.319762 -0.160036 3 6 0 -0.662548 0.741034 0.100134 4 6 0 -0.559057 -0.652401 0.244228 5 6 0 -1.718904 -1.443602 0.127099 6 6 0 -2.958052 -0.860282 -0.128853 7 1 0 0.330744 2.515995 0.879255 8 1 0 -4.025258 0.987922 -0.473252 9 1 0 -1.999538 2.400150 -0.277535 10 6 0 0.512447 1.679137 0.171414 11 6 0 0.727625 -1.342437 0.543753 12 1 0 -1.646129 -2.524620 0.235124 13 1 0 -3.846255 -1.483533 -0.219025 14 1 0 0.770506 -2.333030 0.048824 15 8 0 1.707797 1.098505 0.691632 16 16 0 2.201663 -0.385738 0.059227 17 8 0 2.224361 -0.318967 -1.403082 18 1 0 0.743599 2.091009 -0.835260 19 1 0 0.801233 -1.537616 1.633545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487099 0.7370135 0.6156863 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1286351415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 -0.000016 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082263751E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008813 -0.000010759 0.000007377 2 6 -0.000028072 -0.000007994 0.000003092 3 6 -0.000011477 -0.000068933 -0.000031631 4 6 0.000024826 0.000042258 -0.000005013 5 6 -0.000041592 0.000006210 0.000002114 6 6 0.000011162 0.000016305 -0.000010832 7 1 -0.000002040 -0.000012768 -0.000014988 8 1 -0.000002388 0.000004378 -0.000003080 9 1 0.000001761 0.000001566 -0.000001593 10 6 -0.000006435 0.000005758 0.000052939 11 6 -0.000038149 0.000046737 -0.000006764 12 1 0.000004565 -0.000000041 0.000004578 13 1 -0.000001668 -0.000004774 0.000007666 14 1 0.000003674 -0.000008569 -0.000003624 15 8 0.000033776 -0.000004259 -0.000002907 16 16 0.000013596 -0.000002312 0.000026526 17 8 0.000014087 -0.000000530 -0.000009294 18 1 0.000011551 0.000006599 -0.000014833 19 1 0.000004014 -0.000008870 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068933 RMS 0.000019540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061046 RMS 0.000011152 Search for a local minimum. Step number 36 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 DE= -2.84D-07 DEPred=-2.17D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.73D-03 DXMaxT set to 8.81D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 0 Eigenvalues --- 0.00049 0.00337 0.00961 0.01550 0.01666 Eigenvalues --- 0.02036 0.02084 0.02114 0.02119 0.02137 Eigenvalues --- 0.02192 0.04283 0.05582 0.05954 0.06764 Eigenvalues --- 0.06955 0.09228 0.09388 0.11381 0.12081 Eigenvalues --- 0.12878 0.14896 0.15991 0.16005 0.16013 Eigenvalues --- 0.16322 0.18803 0.21715 0.22044 0.22989 Eigenvalues --- 0.24538 0.25219 0.27022 0.30950 0.31768 Eigenvalues --- 0.32696 0.33001 0.33474 0.34853 0.34923 Eigenvalues --- 0.35023 0.35084 0.35598 0.37221 0.41578 Eigenvalues --- 0.42516 0.45660 0.48646 0.50373 0.57398 Eigenvalues --- 0.73169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.05605011D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09452 -0.03089 -0.11295 0.01616 0.03316 Iteration 1 RMS(Cart)= 0.00037992 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 0.00000 -0.00002 -0.00001 -0.00003 2.63332 R2 2.64562 0.00001 0.00003 0.00001 0.00003 2.64565 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65767 0.00002 0.00003 0.00001 0.00004 2.65771 R5 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 R6 2.65447 0.00006 0.00003 0.00004 0.00007 2.65454 R7 2.84448 0.00003 0.00005 -0.00002 0.00003 2.84451 R8 2.66241 0.00003 0.00002 0.00004 0.00006 2.66247 R9 2.81653 0.00001 -0.00007 0.00004 -0.00002 2.81650 R10 2.63294 -0.00001 -0.00003 -0.00001 -0.00004 2.63290 R11 2.05760 0.00000 0.00001 0.00000 0.00000 2.05761 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.09954 0.00002 -0.00004 0.00007 0.00003 2.09957 R14 2.69683 0.00003 0.00006 0.00001 0.00007 2.69690 R15 2.10131 -0.00001 0.00000 -0.00004 -0.00004 2.10126 R16 2.09416 -0.00001 -0.00006 0.00000 -0.00007 2.09409 R17 3.44471 0.00004 0.00010 0.00005 0.00015 3.44486 R18 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 R19 3.18844 0.00001 0.00004 -0.00005 -0.00001 3.18843 R20 2.76658 -0.00001 -0.00004 -0.00001 -0.00005 2.76653 A1 2.08943 0.00001 0.00001 0.00001 0.00001 2.08945 A2 2.09727 0.00000 0.00002 0.00002 0.00004 2.09731 A3 2.09648 -0.00001 -0.00003 -0.00003 -0.00006 2.09642 A4 2.10883 0.00000 0.00000 -0.00001 -0.00001 2.10883 A5 2.08580 0.00000 0.00002 0.00001 0.00003 2.08583 A6 2.08855 0.00000 -0.00002 -0.00001 -0.00003 2.08852 A7 2.08626 -0.00001 -0.00001 0.00001 0.00000 2.08625 A8 2.03638 0.00003 -0.00003 0.00008 0.00006 2.03643 A9 2.16020 -0.00002 0.00003 -0.00010 -0.00006 2.16014 A10 2.08048 -0.00001 0.00000 -0.00003 -0.00002 2.08046 A11 2.14538 0.00001 -0.00010 0.00010 0.00000 2.14538 A12 2.05715 0.00000 0.00010 -0.00008 0.00002 2.05716 A13 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A14 2.08780 0.00000 -0.00002 -0.00002 -0.00005 2.08775 A15 2.08670 0.00001 0.00003 0.00002 0.00005 2.08675 A16 2.09268 0.00001 0.00000 0.00001 0.00002 2.09270 A17 2.09486 -0.00001 -0.00003 -0.00003 -0.00006 2.09480 A18 2.09564 0.00000 0.00002 0.00002 0.00004 2.09568 A19 1.95189 -0.00001 -0.00006 0.00002 -0.00005 1.95184 A20 2.00153 0.00001 0.00014 -0.00006 0.00008 2.00161 A21 1.92863 0.00001 -0.00002 0.00007 0.00005 1.92868 A22 1.78360 0.00000 0.00000 0.00000 0.00000 1.78360 A23 1.90899 0.00000 0.00004 -0.00002 0.00002 1.90901 A24 1.88241 -0.00001 -0.00010 -0.00001 -0.00011 1.88230 A25 1.93639 0.00000 0.00016 -0.00004 0.00012 1.93651 A26 1.98416 0.00000 -0.00022 0.00014 -0.00007 1.98408 A27 1.91356 0.00000 0.00005 -0.00005 -0.00001 1.91355 A28 1.89562 0.00000 0.00007 -0.00006 0.00000 1.89562 A29 1.85339 0.00000 0.00009 0.00003 0.00012 1.85350 A30 1.87522 0.00000 -0.00014 -0.00002 -0.00016 1.87506 A31 2.05607 0.00000 0.00008 -0.00005 0.00003 2.05610 A32 1.69649 0.00000 -0.00009 0.00006 -0.00003 1.69647 A33 1.87756 0.00002 0.00010 0.00002 0.00013 1.87768 A34 1.91643 0.00000 0.00001 -0.00004 -0.00003 1.91640 D1 -0.00336 0.00000 -0.00002 0.00000 -0.00002 -0.00338 D2 3.13603 0.00000 -0.00002 -0.00004 -0.00006 3.13597 D3 3.14092 0.00000 0.00000 0.00001 0.00001 3.14093 D4 -0.00288 0.00000 0.00001 -0.00003 -0.00002 -0.00290 D5 0.00168 0.00000 0.00008 0.00002 0.00010 0.00178 D6 -3.13794 0.00000 0.00010 0.00013 0.00024 -3.13771 D7 3.14059 0.00000 0.00006 0.00001 0.00006 3.14065 D8 0.00097 0.00000 0.00008 0.00012 0.00020 0.00117 D9 0.00350 0.00000 -0.00013 0.00000 -0.00014 0.00336 D10 3.11775 -0.00001 -0.00042 -0.00013 -0.00055 3.11720 D11 -3.13588 0.00000 -0.00014 0.00003 -0.00010 -3.13598 D12 -0.02163 -0.00001 -0.00043 -0.00009 -0.00051 -0.02214 D13 -0.00196 0.00000 0.00022 0.00000 0.00022 -0.00174 D14 -3.12275 0.00000 0.00025 0.00000 0.00025 -3.12250 D15 -3.11416 0.00001 0.00053 0.00013 0.00066 -3.11350 D16 0.04823 0.00000 0.00056 0.00013 0.00069 0.04892 D17 0.91617 0.00000 0.00085 -0.00068 0.00017 0.91634 D18 2.93646 0.00000 0.00090 -0.00071 0.00019 2.93665 D19 -1.21491 0.00000 0.00086 -0.00072 0.00014 -1.21476 D20 -2.25404 0.00000 0.00055 -0.00081 -0.00026 -2.25430 D21 -0.23375 -0.00001 0.00060 -0.00084 -0.00024 -0.23399 D22 1.89807 -0.00001 0.00055 -0.00084 -0.00029 1.89778 D23 0.00033 0.00000 -0.00016 0.00002 -0.00014 0.00019 D24 3.13896 0.00000 -0.00019 -0.00006 -0.00025 3.13871 D25 3.12217 0.00000 -0.00019 0.00002 -0.00017 3.12200 D26 -0.02239 0.00000 -0.00022 -0.00005 -0.00027 -0.02266 D27 -2.54716 0.00000 -0.00137 0.00065 -0.00072 -2.54789 D28 -0.40467 0.00000 -0.00131 0.00064 -0.00067 -0.40535 D29 1.69441 0.00000 -0.00160 0.00067 -0.00093 1.69347 D30 0.61497 0.00000 -0.00134 0.00065 -0.00069 0.61428 D31 2.75746 0.00000 -0.00128 0.00064 -0.00064 2.75682 D32 -1.42665 -0.00001 -0.00157 0.00067 -0.00090 -1.42755 D33 -0.00019 0.00000 0.00001 -0.00003 -0.00001 -0.00020 D34 3.13944 0.00000 -0.00001 -0.00014 -0.00015 3.13929 D35 -3.13881 0.00000 0.00004 0.00005 0.00009 -3.13873 D36 0.00081 0.00000 0.00002 -0.00007 -0.00005 0.00076 D37 0.84702 0.00001 -0.00085 0.00074 -0.00011 0.84690 D38 2.96240 0.00000 -0.00085 0.00073 -0.00013 2.96227 D39 -1.30969 -0.00001 -0.00085 0.00070 -0.00015 -1.30984 D40 0.79693 0.00000 0.00095 -0.00066 0.00029 0.79722 D41 -1.18346 0.00000 0.00094 -0.00064 0.00030 -1.18316 D42 2.96166 0.00000 0.00106 -0.00066 0.00040 2.96207 D43 0.98127 0.00000 0.00105 -0.00064 0.00042 0.98169 D44 -1.32365 0.00000 0.00113 -0.00067 0.00046 -1.32319 D45 2.97915 0.00000 0.00112 -0.00065 0.00047 2.97962 D46 -1.06476 0.00000 0.00011 0.00000 0.00010 -1.06466 D47 0.88398 0.00002 0.00019 0.00003 0.00022 0.88420 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001521 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-3.302507D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.111 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4271 -DE/DX = 0.0 ! ! R15 R(10,18) 1.112 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1082 -DE/DX = 0.0 ! ! R17 R(11,16) 1.8229 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1096 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7157 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1647 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1195 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8272 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5074 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6653 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5337 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6758 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7705 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2027 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9212 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8658 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8184 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.622 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5594 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9019 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0266 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0713 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.8352 -DE/DX = 0.0 ! ! A20 A(3,10,15) 114.6791 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.5022 -DE/DX = 0.0 ! ! A22 A(7,10,15) 102.1929 -DE/DX = 0.0 ! ! A23 A(7,10,18) 109.3768 -DE/DX = 0.0 ! ! A24 A(15,10,18) 107.854 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.9467 -DE/DX = 0.0 ! ! A26 A(4,11,16) 113.6838 -DE/DX = 0.0 ! ! A27 A(4,11,19) 109.6388 -DE/DX = 0.0 ! ! A28 A(14,11,16) 108.611 -DE/DX = 0.0 ! ! A29 A(14,11,19) 106.1912 -DE/DX = 0.0 ! ! A30 A(16,11,19) 107.4421 -DE/DX = 0.0 ! ! A31 A(10,15,16) 117.804 -DE/DX = 0.0 ! ! A32 A(11,16,15) 97.2019 -DE/DX = 0.0 ! ! A33 A(11,16,17) 107.576 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8035 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1924 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.6811 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9614 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1651 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0964 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7909 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9427 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0553 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2006 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.6341 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.6727 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2391 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1122 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.9203 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.4284 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.7636 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 52.4925 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 168.2468 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -69.609 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -129.1471 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -13.3927 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 108.7515 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0191 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8492 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.8873 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2826 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -145.9418 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -23.1859 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 97.0823 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 35.2352 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 157.991 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -81.7408 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0107 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.8766 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.8408 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0465 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 48.5306 -DE/DX = 0.0 ! ! D38 D(7,10,15,16) 169.7328 -DE/DX = 0.0 ! ! D39 D(18,10,15,16) -75.0399 -DE/DX = 0.0 ! ! D40 D(4,11,16,15) 45.6607 -DE/DX = 0.0 ! ! D41 D(4,11,16,17) -67.8074 -DE/DX = 0.0 ! ! D42 D(14,11,16,15) 169.6908 -DE/DX = 0.0 ! ! D43 D(14,11,16,17) 56.2227 -DE/DX = 0.0 ! ! D44 D(19,11,16,15) -75.8394 -DE/DX = 0.0 ! ! D45 D(19,11,16,17) 170.6925 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -61.0062 -DE/DX = 0.0 ! ! D47 D(10,15,16,17) 50.6481 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911266 -1.038382 -0.787903 2 6 0 -1.599903 -1.508521 -0.821953 3 6 0 -0.514380 -0.614798 -0.850199 4 6 0 -0.756218 0.768871 -0.839700 5 6 0 -2.085585 1.234086 -0.803374 6 6 0 -3.154153 0.340353 -0.777572 7 1 0 0.977439 -1.979977 -1.659463 8 1 0 -3.743215 -1.739620 -0.766888 9 1 0 -1.414594 -2.582487 -0.824623 10 6 0 0.862246 -1.223581 -0.853868 11 6 0 0.335357 1.782384 -0.891383 12 1 0 -2.280821 2.305222 -0.792543 13 1 0 -4.176667 0.713237 -0.747562 14 1 0 0.070171 2.680793 -0.299264 15 8 0 1.917636 -0.308589 -1.146384 16 16 0 1.944716 1.155585 -0.308364 17 8 0 1.827491 0.906358 1.129505 18 1 0 1.082274 -1.694906 0.128936 19 1 0 0.472472 2.129829 -1.936200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393507 0.000000 3 C 2.434823 1.406378 0.000000 4 C 2.813020 2.428711 1.404683 0.000000 5 C 2.417871 2.785342 2.426778 1.408887 0.000000 6 C 1.400003 2.415781 2.808199 2.436715 1.393292 7 H 4.094904 2.750706 2.178106 3.351677 4.521637 8 H 1.088263 2.156438 3.420167 3.901280 3.404703 9 H 2.150729 1.089839 2.163987 3.415449 3.875166 10 C 3.778630 2.478788 1.505235 2.567001 3.838280 11 C 4.302092 3.818392 2.543665 1.490442 2.483815 12 H 3.402524 3.874165 3.413232 2.164951 1.088837 13 H 2.161257 3.403153 3.896992 3.422142 2.155695 14 H 4.791659 4.540122 3.392071 2.151844 2.644687 15 O 4.896877 3.730707 2.469047 2.899047 4.303869 16 S 5.350141 4.463806 3.078148 2.779732 4.061345 17 O 5.469395 4.624593 3.423084 3.251495 4.376711 18 H 4.149697 2.851843 2.162093 3.223121 4.414015 19 H 4.775545 4.332883 3.112274 2.136398 2.937568 6 7 8 9 10 6 C 0.000000 7 H 4.819928 0.000000 8 H 2.161804 4.810305 0.000000 9 H 3.401657 2.604188 2.477142 0.000000 10 C 4.310820 1.111029 4.635098 2.651694 0.000000 11 C 3.777445 3.893273 5.390247 4.703072 3.052024 12 H 2.150266 5.452589 4.301163 4.963978 4.726001 13 H 1.088796 5.886405 2.490936 4.300788 5.399371 14 H 4.012817 4.939236 5.856674 5.493874 4.022326 15 O 5.126421 1.985134 5.851248 4.046962 1.427103 16 S 5.184903 3.548639 6.398829 5.052194 2.670158 17 O 5.364148 4.102664 6.452153 5.147987 3.066285 18 H 4.786580 1.814008 4.908141 2.816279 1.111964 19 H 4.206786 4.149949 5.840543 5.196397 3.545240 11 12 13 14 15 11 C 0.000000 12 H 2.669741 0.000000 13 H 4.639194 2.476019 0.000000 14 H 1.108182 2.431366 4.701901 0.000000 15 O 2.634540 4.958251 6.192230 3.614851 0.000000 16 S 1.822862 4.405821 6.153039 2.416664 1.687251 17 O 2.660427 4.746506 6.293694 2.877182 2.581451 18 H 3.700065 5.306652 5.850116 4.511591 2.060617 19 H 1.109577 2.986526 5.003407 1.773406 2.942481 16 17 18 19 16 S 0.000000 17 O 1.464009 0.000000 18 H 3.010039 2.884971 0.000000 19 H 2.401355 3.568123 4.389219 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059320 0.528660 -0.272358 2 6 0 -1.917652 1.319762 -0.160036 3 6 0 -0.662548 0.741034 0.100134 4 6 0 -0.559057 -0.652401 0.244228 5 6 0 -1.718904 -1.443602 0.127099 6 6 0 -2.958052 -0.860282 -0.128853 7 1 0 0.330744 2.515995 0.879255 8 1 0 -4.025258 0.987922 -0.473252 9 1 0 -1.999538 2.400150 -0.277535 10 6 0 0.512447 1.679137 0.171414 11 6 0 0.727625 -1.342437 0.543753 12 1 0 -1.646129 -2.524620 0.235124 13 1 0 -3.846255 -1.483533 -0.219025 14 1 0 0.770506 -2.333030 0.048824 15 8 0 1.707797 1.098505 0.691632 16 16 0 2.201663 -0.385738 0.059227 17 8 0 2.224361 -0.318967 -1.403082 18 1 0 0.743599 2.091009 -0.835260 19 1 0 0.801233 -1.537616 1.633545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487099 0.7370135 0.6156863 ********************************************************************** 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 -- -1.16460 -1.10359 -1.06584 -1.00319 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70601 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51514 -0.48780 Alpha occ. eigenvalues -- -0.47459 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00551 0.01028 0.02678 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13721 0.16167 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17827 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22631 Alpha virt. eigenvalues -- 0.22877 0.23401 0.26678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10359 -1.06584 -1.00319 -0.98081 1 1 C 1S 0.02335 0.32999 -0.15136 -0.27940 0.21824 2 1PX 0.01521 0.11704 -0.02939 -0.05483 -0.04724 3 1PY -0.00478 -0.05079 0.03495 -0.03731 -0.14176 4 1PZ 0.00273 0.02396 -0.00790 -0.00546 0.00564 5 2 C 1S 0.04283 0.35051 -0.06847 -0.31490 -0.17507 6 1PX 0.02223 0.02264 0.05803 0.03071 -0.18251 7 1PY -0.01754 -0.12442 0.04707 0.02035 -0.03979 8 1PZ 0.00427 0.01582 0.00582 0.00340 -0.02528 9 3 C 1S 0.13488 0.37700 0.08384 -0.08711 -0.40038 10 1PX 0.04687 -0.08875 0.12517 0.08307 -0.03698 11 1PY -0.02770 -0.06022 0.06369 -0.18462 -0.07268 12 1PZ 0.00422 -0.00772 0.01766 0.03349 0.00502 13 4 C 1S 0.15961 0.36003 -0.04336 0.37758 -0.14116 14 1PX 0.05300 -0.10719 0.06751 0.08009 -0.09557 15 1PY 0.01739 0.05708 0.05008 -0.14386 -0.13095 16 1PZ -0.00122 -0.01813 0.01157 0.03331 -0.00315 17 5 C 1S 0.05641 0.33986 -0.14659 0.22392 0.23064 18 1PX 0.02785 -0.00076 0.02542 0.14494 -0.14621 19 1PY 0.02137 0.12817 -0.03651 -0.00814 0.01165 20 1PZ 0.00120 -0.01068 0.00839 0.02598 -0.02454 21 6 C 1S 0.02552 0.32911 -0.16874 -0.08299 0.39495 22 1PX 0.01646 0.10608 -0.03765 0.05665 0.02486 23 1PY 0.00578 0.07174 -0.02725 -0.10688 0.01220 24 1PZ 0.00192 0.01119 -0.00360 0.01931 0.00332 25 7 H 1S 0.04355 0.05950 0.13820 -0.08632 -0.11713 26 8 H 1S 0.00439 0.09408 -0.04932 -0.11146 0.08987 27 9 H 1S 0.01294 0.10546 -0.00932 -0.13638 -0.09341 28 10 C 1S 0.15984 0.14892 0.36708 -0.17344 -0.25616 29 1PX 0.05353 -0.05722 0.13875 0.00999 0.20523 30 1PY -0.07908 -0.04146 -0.08329 -0.02404 -0.00150 31 1PZ 0.00712 0.00310 0.06317 0.00167 0.04563 32 11 C 1S 0.22083 0.08672 -0.01507 0.45333 -0.10460 33 1PX 0.04332 -0.08734 -0.00319 -0.09112 0.03333 34 1PY 0.07362 0.02217 0.02648 0.01805 -0.02466 35 1PZ -0.04487 0.00093 0.02280 -0.00234 0.01044 36 12 H 1S 0.01987 0.09965 -0.04915 0.11594 0.09270 37 13 H 1S 0.00509 0.09402 -0.05571 -0.03070 0.16652 38 14 H 1S 0.08061 0.03203 -0.02514 0.19622 -0.03725 39 15 O 1S 0.31777 0.03097 0.63194 -0.07064 0.41986 40 1PX -0.04872 -0.05270 -0.17330 0.04225 0.06531 41 1PY -0.10243 0.02508 0.02518 -0.06979 -0.07061 42 1PZ -0.11088 0.00215 -0.09449 0.03230 -0.02651 43 16 S 1S 0.57487 -0.13900 -0.09923 0.05081 0.06386 44 1PX -0.13599 -0.02075 -0.06337 -0.10840 0.00651 45 1PY 0.07370 -0.00678 0.12810 -0.07535 0.11863 46 1PZ -0.20550 0.10466 0.20840 0.14435 0.06385 47 1D 0 0.05184 -0.02765 -0.05177 -0.03490 -0.00941 48 1D+1 -0.01466 0.00180 -0.00192 -0.00675 -0.00254 49 1D-1 0.00299 -0.00012 0.01006 0.00017 0.01586 50 1D+2 -0.00667 0.00363 -0.00978 0.00604 -0.01817 51 1D-2 -0.00049 -0.00047 -0.01509 0.01483 -0.01172 52 17 O 1S 0.47677 -0.21016 -0.35819 -0.24814 -0.06454 53 1PX -0.03138 -0.00188 -0.00820 -0.01976 0.00556 54 1PY -0.00261 0.00494 0.03220 -0.01375 0.02037 55 1PZ 0.27571 -0.09669 -0.13308 -0.05801 -0.00457 56 18 H 1S 0.06370 0.05321 0.13145 -0.08101 -0.11105 57 19 H 1S 0.07420 0.03832 0.00240 0.19826 -0.03807 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70601 1 1 C 1S -0.30396 0.20402 -0.19994 -0.18956 -0.19940 2 1PX -0.04545 -0.12795 -0.01364 0.14638 0.07448 3 1PY -0.14224 -0.12136 -0.18579 0.18248 -0.14804 4 1PZ 0.00552 -0.00974 0.01327 0.00666 0.03114 5 2 C 1S -0.30936 -0.14308 -0.11100 0.32578 0.10966 6 1PX 0.13413 -0.09446 0.22512 0.03825 0.24272 7 1PY 0.01747 0.04459 -0.01647 0.17712 0.00783 8 1PZ 0.01981 -0.02020 0.03311 -0.01077 0.05331 9 3 C 1S 0.03926 -0.16140 0.23348 -0.15102 0.17302 10 1PX 0.12419 0.18604 0.04464 -0.16048 -0.14677 11 1PY -0.01202 0.16725 0.06171 0.30384 0.07637 12 1PZ 0.02034 0.01278 -0.01565 -0.05693 0.00943 13 4 C 1S 0.09522 -0.20256 -0.15171 -0.24688 -0.13560 14 1PX -0.15674 0.17949 -0.01729 -0.10863 0.12450 15 1PY -0.02408 -0.10241 0.20913 -0.26032 0.11077 16 1PZ -0.02593 0.03984 -0.03574 0.00278 0.04642 17 5 C 1S 0.35181 -0.09060 -0.01115 0.33029 -0.15381 18 1PX -0.04399 -0.14607 -0.23191 -0.05514 -0.21926 19 1PY 0.00383 -0.06535 0.01932 -0.17903 -0.00434 20 1PZ -0.00776 -0.01798 -0.04311 0.00655 -0.02357 21 6 C 1S 0.15425 0.27744 0.24157 -0.07838 0.20993 22 1PX 0.10782 -0.12862 -0.00820 0.17041 -0.08502 23 1PY -0.17453 0.04810 -0.11571 -0.22934 -0.11945 24 1PZ 0.03360 -0.02524 0.00835 0.04839 0.00200 25 7 H 1S 0.12793 0.19478 -0.03866 0.07550 -0.08698 26 8 H 1S -0.14867 0.12894 -0.12960 -0.11677 -0.17520 27 9 H 1S -0.13637 -0.03093 -0.07227 0.25043 0.03926 28 10 C 1S 0.26719 0.36152 0.00289 0.05392 -0.19463 29 1PX 0.02472 -0.00766 -0.20672 -0.02033 -0.03688 30 1PY 0.02920 0.09684 -0.06644 0.12562 -0.10106 31 1PZ 0.01283 -0.00899 -0.09358 -0.02364 0.12214 32 11 C 1S -0.26756 0.31444 -0.13767 0.06769 0.23354 33 1PX -0.10365 0.08408 0.19903 0.10278 0.03269 34 1PY -0.01934 -0.06458 0.11160 -0.13227 -0.14140 35 1PZ -0.02037 0.02009 -0.01184 0.01814 0.11086 36 12 H 1S 0.15438 -0.00731 -0.02917 0.25347 -0.07624 37 13 H 1S 0.07443 0.17056 0.15005 -0.04173 0.18229 38 14 H 1S -0.10368 0.16865 -0.11287 0.09998 0.15516 39 15 O 1S -0.05564 -0.26159 -0.17263 0.02044 0.22706 40 1PX -0.13415 -0.17681 0.12972 0.05779 0.00505 41 1PY 0.18886 0.14541 -0.27957 -0.01304 0.07399 42 1PZ -0.02174 -0.01923 -0.03769 -0.00464 0.16485 43 16 S 1S -0.23111 0.01713 0.36656 0.12658 -0.27004 44 1PX 0.10930 -0.07922 -0.05862 0.00426 -0.01586 45 1PY 0.01002 -0.18428 0.05597 -0.02312 -0.07829 46 1PZ -0.17824 0.00187 0.13375 0.03990 0.01468 47 1D 0 0.03623 -0.00859 -0.02631 -0.00559 0.00675 48 1D+1 0.01160 -0.00264 -0.00683 -0.00200 -0.00783 49 1D-1 -0.01084 -0.02526 0.01420 0.00082 0.00017 50 1D+2 0.00790 0.02106 -0.01238 -0.00873 0.00270 51 1D-2 -0.01017 0.02357 -0.00515 0.00659 0.01474 52 17 O 1S 0.29074 -0.06046 -0.34082 -0.09739 0.30250 53 1PX 0.02055 -0.02327 -0.01829 0.00442 0.00845 54 1PY 0.00571 -0.03953 0.01440 -0.01008 -0.03452 55 1PZ 0.00464 -0.00240 0.09482 0.03715 -0.17971 56 18 H 1S 0.11730 0.17852 0.01150 0.06193 -0.18254 57 19 H 1S -0.13191 0.16042 -0.07206 0.05886 0.19165 11 12 13 14 15 O O O O O Eigenvalues -- -0.64945 -0.61641 -0.59019 -0.58772 -0.57237 1 1 C 1S -0.05382 0.01540 0.08269 0.14390 -0.08710 2 1PX 0.27347 0.04987 -0.25839 0.06031 0.13687 3 1PY -0.09290 -0.24807 -0.06053 0.10846 0.02857 4 1PZ 0.05771 0.02036 0.00896 0.01675 0.07907 5 2 C 1S -0.01009 -0.07915 -0.10555 -0.12553 0.06183 6 1PX -0.00888 0.17095 0.15388 -0.14300 -0.17822 7 1PY -0.24559 -0.15307 -0.00291 -0.21840 0.17686 8 1PZ 0.03412 0.01524 0.11409 0.02101 0.04530 9 3 C 1S -0.06726 -0.03186 0.10520 0.07969 -0.18462 10 1PX -0.19628 -0.14080 -0.04700 0.17826 0.01993 11 1PY -0.12921 0.14332 0.14390 0.05200 -0.08528 12 1PZ 0.01030 -0.09702 0.15969 0.07026 0.18029 13 4 C 1S -0.07660 -0.01898 -0.00131 -0.19541 0.12559 14 1PX -0.18172 -0.12678 -0.15702 -0.07382 0.06256 15 1PY 0.09918 -0.17466 -0.06604 0.10983 0.01094 16 1PZ -0.04991 0.00055 0.07509 0.06735 0.22012 17 5 C 1S -0.03040 -0.06277 0.06276 0.15422 -0.05225 18 1PX -0.06114 0.15255 0.19181 -0.13942 -0.11595 19 1PY 0.23945 0.17707 -0.07182 -0.09932 0.23151 20 1PZ -0.03579 0.01021 0.08652 0.03090 0.07348 21 6 C 1S -0.03272 0.00291 -0.07427 -0.14133 0.09312 22 1PX 0.24328 0.02481 -0.11825 0.30368 0.07655 23 1PY 0.12535 0.26033 0.12057 0.07618 -0.06932 24 1PZ 0.02820 -0.02183 0.00254 0.06593 0.08575 25 7 H 1S 0.08589 0.06797 0.26526 -0.05126 0.23563 26 8 H 1S -0.21475 -0.09396 0.17994 0.06655 -0.13206 27 9 H 1S -0.16352 -0.14491 -0.06919 -0.21057 0.16620 28 10 C 1S 0.00086 0.08959 0.00284 0.06092 0.05586 29 1PX 0.22513 -0.08764 -0.26071 -0.14829 -0.02621 30 1PY 0.10779 0.25423 0.12565 -0.19251 0.25218 31 1PZ 0.15314 -0.26892 0.39517 0.01105 0.15400 32 11 C 1S 0.02309 0.06458 -0.06713 0.01824 0.00316 33 1PX 0.26122 -0.07555 0.05015 0.19581 -0.11360 34 1PY -0.07667 -0.21663 -0.06306 -0.01900 0.32559 35 1PZ -0.03158 0.11433 0.04955 0.26709 0.34247 36 12 H 1S -0.17128 -0.13565 0.09637 0.14216 -0.19546 37 13 H 1S -0.19252 -0.11049 -0.01935 -0.27633 0.02811 38 14 H 1S 0.06516 0.11505 -0.00442 -0.04911 -0.30577 39 15 O 1S -0.01348 0.06314 0.13099 -0.05640 -0.05277 40 1PX -0.19497 0.38356 0.07858 -0.09928 0.06317 41 1PY 0.28477 -0.10573 0.01562 -0.24670 -0.06111 42 1PZ 0.03853 -0.08490 0.38592 0.03425 0.09929 43 16 S 1S 0.13973 -0.03109 0.13645 -0.06188 0.05865 44 1PX -0.01716 0.12631 0.14286 -0.09252 0.02782 45 1PY -0.27245 0.21294 -0.10533 0.03569 0.09384 46 1PZ -0.05156 0.05890 0.02870 0.16310 0.09613 47 1D 0 0.01173 -0.01149 0.03996 -0.02436 0.01032 48 1D+1 0.00087 -0.00124 -0.01265 -0.01685 -0.02013 49 1D-1 -0.02500 0.01155 0.01899 0.00517 -0.00945 50 1D+2 0.02427 -0.04087 0.00844 -0.00946 0.01161 51 1D-2 0.02974 -0.00830 0.01011 -0.01168 -0.00461 52 17 O 1S -0.16623 0.08473 -0.05879 0.22301 0.06294 53 1PX -0.00803 0.07145 0.10972 -0.02957 0.05309 54 1PY -0.13166 0.12238 -0.10565 0.04099 0.08447 55 1PZ 0.13837 -0.07698 0.11219 -0.25346 -0.04341 56 18 H 1S -0.03604 0.25317 -0.23990 -0.04571 -0.00169 57 19 H 1S 0.01084 0.12472 0.01080 0.19537 0.18366 16 17 18 19 20 O O O O O Eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51514 -0.48780 1 1 C 1S 0.01133 0.00308 -0.05744 -0.00887 -0.03674 2 1PX -0.10681 -0.09903 -0.33923 -0.05880 -0.01259 3 1PY 0.15487 0.26070 -0.00860 -0.11311 0.18090 4 1PZ 0.00673 -0.09736 -0.06907 0.00681 0.16812 5 2 C 1S -0.00310 -0.05619 -0.03450 0.05028 0.01218 6 1PX 0.03152 -0.10454 0.10403 0.21062 -0.09320 7 1PY -0.12987 -0.03908 0.39667 -0.11545 -0.08561 8 1PZ 0.05443 -0.08727 -0.04741 0.04481 0.20507 9 3 C 1S 0.11157 0.03531 -0.01082 -0.04481 -0.01705 10 1PX -0.12686 -0.00145 0.05440 -0.31104 -0.12117 11 1PY -0.15313 -0.27682 -0.01596 0.01558 -0.08994 12 1PZ 0.04628 -0.08451 -0.03128 -0.05770 0.21237 13 4 C 1S -0.02536 0.04750 0.02969 0.00665 0.00639 14 1PX -0.07631 -0.00592 -0.36418 -0.08642 -0.18958 15 1PY 0.19416 0.26572 0.01733 -0.07994 0.05572 16 1PZ 0.14655 -0.15150 -0.04924 0.02774 0.05455 17 5 C 1S -0.00389 0.00899 0.05985 0.02163 -0.04176 18 1PX -0.02828 -0.13749 0.10252 0.23817 0.04758 19 1PY -0.18027 -0.01879 0.37317 -0.18008 0.09675 20 1PZ 0.11599 -0.10389 -0.01169 0.07998 0.12134 21 6 C 1S -0.05469 -0.03969 0.01137 -0.04071 -0.00539 22 1PX -0.15707 0.03232 0.04982 -0.26227 -0.17612 23 1PY -0.15751 -0.25594 0.00774 0.07460 -0.17777 24 1PZ 0.04940 -0.03147 0.00448 -0.03534 0.13973 25 7 H 1S -0.09795 0.15153 -0.14010 0.00209 0.17254 26 8 H 1S 0.12032 0.15849 0.19674 -0.00260 0.02226 27 9 H 1S -0.10128 -0.03762 0.26633 -0.07175 -0.06896 28 10 C 1S -0.02995 0.02619 -0.01930 -0.03003 0.03379 29 1PX 0.19022 -0.03180 0.06852 0.19707 0.03967 30 1PY -0.00633 0.34801 -0.14680 0.13063 0.09429 31 1PZ -0.12067 -0.12846 -0.09709 -0.06227 0.21052 32 11 C 1S -0.00059 0.02615 -0.03039 -0.03387 -0.01462 33 1PX 0.00861 0.20627 0.25905 0.17389 0.07523 34 1PY -0.12259 -0.00710 -0.14177 0.33969 -0.29175 35 1PZ 0.43092 -0.12771 0.16196 0.09814 -0.18132 36 12 H 1S 0.13517 0.00536 -0.23205 0.15344 -0.07867 37 13 H 1S 0.12487 0.06803 -0.02730 0.10859 0.18027 38 14 H 1S -0.05409 0.06496 0.02333 -0.25388 0.24123 39 15 O 1S -0.02696 0.13603 -0.01924 -0.06040 -0.14741 40 1PX 0.03653 0.36469 -0.12690 -0.12697 -0.10510 41 1PY 0.22168 0.09974 -0.01966 0.00658 -0.19956 42 1PZ -0.20616 0.19985 -0.07596 -0.06877 -0.22108 43 16 S 1S 0.03969 0.02808 0.02121 0.04187 -0.00751 44 1PX 0.23775 -0.01205 -0.02529 -0.27361 -0.11922 45 1PY 0.04560 -0.13384 -0.10281 -0.12490 0.22772 46 1PZ -0.11317 0.13520 0.06322 0.14853 0.03724 47 1D 0 0.04049 -0.03161 -0.01527 -0.04633 -0.04467 48 1D+1 -0.02350 0.00643 -0.00739 0.01900 0.03089 49 1D-1 -0.04099 0.02020 -0.00086 -0.00577 -0.02729 50 1D+2 -0.00522 -0.00467 -0.00792 0.01647 -0.03127 51 1D-2 -0.00396 0.03984 -0.00214 0.01108 -0.01695 52 17 O 1S -0.14520 0.12459 0.05677 0.13646 0.04454 53 1PX 0.20364 -0.01582 -0.00626 -0.25552 -0.17064 54 1PY 0.07120 -0.11801 -0.07592 -0.07635 0.30067 55 1PZ 0.24517 -0.20517 -0.09647 -0.26271 -0.11639 56 18 H 1S 0.08351 0.18754 0.02458 0.09072 -0.09144 57 19 H 1S 0.30536 -0.05991 0.12675 0.01881 -0.09867 21 22 23 24 25 O O O O O Eigenvalues -- -0.47459 -0.46803 -0.45089 -0.44569 -0.40966 1 1 C 1S -0.03192 0.00637 -0.00456 0.00436 0.00006 2 1PX 0.26933 -0.13503 0.03464 -0.20361 0.00269 3 1PY 0.03379 0.01458 0.30120 0.15480 0.03947 4 1PZ -0.22432 -0.31789 -0.02030 -0.03067 0.14676 5 2 C 1S 0.04155 -0.01934 -0.00739 0.00504 0.00358 6 1PX -0.14872 0.18919 -0.04353 0.21629 -0.02505 7 1PY -0.11629 -0.03434 -0.27595 -0.15398 -0.02479 8 1PZ -0.24628 -0.20410 -0.00430 0.07722 0.03253 9 3 C 1S -0.04700 0.01123 -0.00520 -0.00800 -0.00015 10 1PX 0.09706 -0.12358 0.00492 -0.23356 0.05370 11 1PY -0.05395 -0.00150 0.24379 0.16666 0.06799 12 1PZ -0.15220 -0.16545 -0.06104 -0.02799 -0.09725 13 4 C 1S 0.03738 -0.03131 0.00383 0.00330 -0.00304 14 1PX -0.13673 0.06074 -0.08369 0.15849 -0.04152 15 1PY -0.06207 0.00238 -0.24985 -0.16745 -0.06967 16 1PZ -0.18408 -0.15791 0.05271 0.01543 -0.05095 17 5 C 1S -0.04118 0.02065 -0.01012 0.00510 0.02296 18 1PX 0.25924 -0.07948 0.03927 -0.16567 0.05779 19 1PY -0.01063 0.02223 0.27568 0.14792 0.05380 20 1PZ -0.18989 -0.27435 0.02727 -0.05862 0.09594 21 6 C 1S 0.01660 -0.02117 0.00144 -0.01028 -0.00236 22 1PX -0.23355 0.17828 -0.05775 0.16928 -0.06877 23 1PY -0.10796 -0.06147 -0.29823 -0.16095 -0.00627 24 1PZ -0.29216 -0.26597 0.04691 0.04042 0.16267 25 7 H 1S 0.05388 0.14628 -0.09939 -0.00037 -0.16341 26 8 H 1S -0.16555 0.15305 0.08046 0.21451 -0.01150 27 9 H 1S -0.03831 -0.03077 -0.23347 -0.14833 -0.02521 28 10 C 1S 0.06958 -0.04675 0.03256 -0.01071 -0.00484 29 1PX -0.01887 0.01838 -0.13499 0.11637 -0.00356 30 1PY -0.06467 0.11040 -0.10193 -0.00654 -0.10402 31 1PZ 0.10570 0.21383 -0.12680 0.06002 -0.16497 32 11 C 1S -0.05459 0.04814 -0.01774 0.07797 0.05630 33 1PX 0.06035 -0.03719 -0.11432 -0.13424 0.17679 34 1PY -0.09894 0.04261 0.03612 0.18242 0.14161 35 1PZ 0.11321 0.12745 0.09809 -0.16007 -0.09709 36 12 H 1S -0.01503 -0.03273 -0.23138 -0.13883 -0.02477 37 13 H 1S 0.23239 -0.08453 0.18042 -0.04810 0.04077 38 14 H 1S 0.00201 -0.05186 -0.07951 -0.03733 -0.03532 39 15 O 1S -0.06509 -0.05617 0.08615 -0.06939 0.04298 40 1PX -0.20551 -0.04204 -0.00918 -0.13928 -0.07776 41 1PY -0.19481 0.05044 -0.06488 -0.03389 0.19495 42 1PZ 0.07171 -0.01276 0.19466 -0.18941 0.44438 43 16 S 1S 0.11088 -0.08453 -0.09925 0.11583 0.04820 44 1PX 0.17676 -0.15177 -0.11432 0.15314 0.00097 45 1PY 0.00039 0.20645 -0.06110 -0.02257 -0.05053 46 1PZ 0.13565 -0.09743 -0.11317 0.11757 0.05930 47 1D 0 -0.01535 0.03496 0.07186 -0.07297 0.01348 48 1D+1 -0.05752 0.03665 0.04237 -0.08127 -0.03581 49 1D-1 0.01312 -0.08360 0.05172 0.00767 -0.17111 50 1D+2 0.00035 0.00945 -0.00054 0.01301 0.07035 51 1D-2 -0.02365 0.01100 -0.01912 -0.00451 0.08092 52 17 O 1S 0.06536 -0.05882 -0.06773 0.06854 0.01249 53 1PX 0.32792 -0.26691 -0.29478 0.48165 0.16417 54 1PY -0.00457 0.41251 -0.23187 -0.03212 0.65663 55 1PZ -0.11277 0.15895 0.19340 -0.20869 0.02757 56 18 H 1S -0.05640 -0.13589 0.05792 -0.04214 0.10994 57 19 H 1S 0.07229 0.11254 0.05315 -0.11184 -0.05595 26 27 28 29 30 O O O O V Eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 0.00405 1 1 C 1S 0.01533 0.00117 -0.00075 -0.00014 -0.00024 2 1PX 0.09860 0.04882 0.06443 0.03326 0.00656 3 1PY 0.05102 -0.02497 -0.04017 -0.00705 -0.00249 4 1PZ -0.02589 -0.29292 -0.42315 -0.11336 -0.03814 5 2 C 1S -0.01552 -0.00020 0.00340 -0.01318 0.00116 6 1PX -0.10805 0.09056 0.00046 -0.02032 0.07717 7 1PY -0.03309 -0.05392 0.00474 -0.00451 -0.04425 8 1PZ 0.02807 -0.55292 0.04300 -0.06119 -0.46126 9 3 C 1S 0.07187 0.00917 0.00265 -0.01923 0.00107 10 1PX 0.20270 0.04914 -0.08404 -0.00573 -0.08277 11 1PY 0.19672 -0.01840 0.04435 0.01641 0.05123 12 1PZ 0.10163 -0.24567 0.48675 0.07996 0.51355 13 4 C 1S -0.00617 0.00270 0.00336 -0.02588 0.00153 14 1PX -0.06084 -0.02701 -0.06004 -0.10854 0.01657 15 1PY -0.11489 0.01987 0.03660 0.03263 -0.01115 16 1PZ -0.00670 0.25485 0.47437 0.08440 -0.07244 17 5 C 1S 0.03087 -0.00527 -0.00606 0.03496 0.00179 18 1PX 0.11888 -0.10246 -0.01871 0.05428 0.07730 19 1PY 0.07089 0.04966 0.00220 0.02630 -0.03846 20 1PZ -0.06752 0.55946 0.03036 0.10126 -0.44479 21 6 C 1S 0.00593 0.00204 0.00236 -0.01215 0.00107 22 1PX -0.03918 -0.03913 0.07768 -0.03476 -0.08362 23 1PY -0.04126 0.02348 -0.03883 0.00304 0.04616 24 1PZ -0.09584 0.27782 -0.41930 -0.03820 0.51428 25 7 H 1S -0.02142 0.05505 -0.13176 0.05847 -0.06202 26 8 H 1S -0.04599 0.00122 0.00378 -0.01302 0.00062 27 9 H 1S -0.04333 -0.00075 0.00096 -0.00288 0.00038 28 10 C 1S -0.00102 -0.00156 0.00695 -0.02297 0.01002 29 1PX -0.14813 -0.00919 0.05276 -0.11533 0.02177 30 1PY -0.17802 -0.00299 -0.03781 0.08571 -0.01100 31 1PZ 0.13822 0.09475 -0.15376 -0.01149 -0.00595 32 11 C 1S 0.03107 -0.01541 -0.01695 0.12832 0.01440 33 1PX 0.14529 -0.03404 -0.02741 0.32345 0.02987 34 1PY 0.13346 -0.04038 -0.03904 0.19113 0.02365 35 1PZ -0.01032 -0.06766 -0.12071 -0.10311 -0.00747 36 12 H 1S -0.04748 -0.00322 -0.00292 0.00869 0.00041 37 13 H 1S 0.06424 -0.00330 -0.00483 0.02358 0.00006 38 14 H 1S -0.07885 0.04593 0.07264 -0.02247 -0.00360 39 15 O 1S 0.01705 -0.01642 0.00783 0.06174 -0.00486 40 1PX 0.40853 0.01579 -0.03148 0.09081 0.01614 41 1PY 0.48339 0.05355 0.02433 -0.14344 -0.01806 42 1PZ -0.41201 -0.05382 0.13898 -0.14518 -0.00437 43 16 S 1S 0.09207 0.07615 0.07297 -0.39559 -0.02810 44 1PX 0.02046 0.04085 0.04107 -0.42219 0.05060 45 1PY -0.06581 -0.00561 -0.05859 0.04953 0.00160 46 1PZ 0.02988 0.03708 0.04724 -0.23819 0.03846 47 1D 0 -0.08853 -0.02804 -0.00680 0.03500 0.02195 48 1D+1 0.03606 0.02728 0.02526 -0.18463 0.00369 49 1D-1 -0.07245 -0.00591 -0.02278 0.01698 -0.00025 50 1D+2 -0.00480 -0.00139 0.01440 -0.02505 0.00065 51 1D-2 0.06174 -0.00158 0.00704 0.05808 0.00420 52 17 O 1S 0.02335 0.00978 0.00887 -0.03847 0.01315 53 1PX -0.06091 -0.05412 -0.05396 0.43913 -0.02350 54 1PY 0.08893 0.01709 0.09518 -0.03717 -0.00343 55 1PZ -0.17599 -0.07785 -0.04296 0.24049 0.03938 56 18 H 1S -0.21838 -0.08678 0.14814 -0.00794 0.07371 57 19 H 1S -0.00475 -0.06604 -0.11840 -0.02968 0.00791 31 32 33 34 35 V V V V V Eigenvalues -- 0.00551 0.01028 0.02678 0.04946 0.09008 1 1 C 1S 0.00229 -0.00464 -0.00394 0.00343 -0.00272 2 1PX -0.08482 -0.00603 -0.02714 0.01282 0.06575 3 1PY 0.04952 -0.00005 0.01134 -0.00637 -0.03665 4 1PZ 0.53052 0.01069 0.14305 -0.06230 -0.41105 5 2 C 1S -0.00704 0.01643 0.02352 -0.00003 0.00040 6 1PX 0.04752 0.01928 0.03781 -0.00615 -0.06591 7 1PY -0.02859 -0.00501 -0.01617 0.00567 0.03684 8 1PZ -0.33191 -0.01820 -0.05253 0.04503 0.38883 9 3 C 1S 0.00434 0.02046 -0.01719 0.03487 -0.00850 10 1PX 0.03559 0.02321 0.01491 0.02960 0.05438 11 1PY -0.02287 0.00310 0.00060 -0.00366 -0.03245 12 1PZ -0.21493 0.01412 -0.07706 0.00078 -0.37390 13 4 C 1S 0.00090 -0.06290 0.00180 0.00782 0.00219 14 1PX -0.10082 -0.06206 0.01243 -0.00049 -0.06490 15 1PY 0.05388 0.00625 0.00167 -0.03552 0.04438 16 1PZ 0.55758 0.00081 0.13376 -0.03688 0.39055 17 5 C 1S -0.00982 0.00555 0.02768 -0.03286 0.00096 18 1PX 0.04299 0.00997 0.03400 -0.03361 0.06843 19 1PY -0.03506 0.00766 0.02000 -0.02393 -0.03173 20 1PZ -0.32930 -0.02029 -0.00048 -0.00758 -0.39546 21 6 C 1S 0.00047 -0.00403 -0.00270 0.00773 0.00112 22 1PX 0.03354 -0.00780 0.01746 0.00113 -0.06874 23 1PY -0.01913 0.00419 -0.01028 -0.00148 0.03972 24 1PZ -0.19517 0.00870 -0.11523 0.04671 0.41507 25 7 H 1S 0.03064 -0.07761 0.00252 0.00190 0.05341 26 8 H 1S -0.00189 0.00294 0.00592 0.00042 0.00048 27 9 H 1S 0.00141 0.00324 -0.00172 0.00247 -0.00252 28 10 C 1S -0.02107 0.06278 0.07729 0.01024 -0.00512 29 1PX -0.04748 0.19515 0.16037 0.05471 -0.01825 30 1PY 0.02975 -0.11452 -0.09688 -0.00584 0.00357 31 1PZ -0.00777 0.06616 0.06281 0.00668 -0.02487 32 11 C 1S -0.04192 -0.02142 0.14874 -0.17883 0.02381 33 1PX -0.07313 -0.08240 0.28117 -0.28661 0.03621 34 1PY -0.05229 -0.06305 0.18582 -0.21424 0.03536 35 1PZ 0.01153 0.02054 -0.12873 0.09914 0.00253 36 12 H 1S 0.00094 -0.00210 -0.00057 -0.00740 0.00442 37 13 H 1S -0.00142 0.00238 0.00689 -0.00943 0.00001 38 14 H 1S 0.04237 0.05048 0.06542 -0.00135 0.05834 39 15 O 1S 0.02738 -0.19549 -0.09607 -0.02887 0.00365 40 1PX -0.01065 0.08533 0.06154 0.09905 -0.02601 41 1PY 0.00709 0.31160 -0.01424 0.09024 0.00875 42 1PZ -0.01833 0.31352 -0.01015 -0.08210 -0.00249 43 16 S 1S 0.04848 0.15606 -0.21166 0.01734 -0.00636 44 1PX -0.13028 -0.35279 0.34449 -0.44863 0.03243 45 1PY -0.10330 0.61428 0.26939 -0.26596 0.03803 46 1PZ -0.07126 -0.02052 0.47061 0.53149 -0.00236 47 1D 0 -0.04023 0.00048 0.24784 0.31392 -0.00642 48 1D+1 -0.01369 -0.02237 0.02935 0.00541 -0.00504 49 1D-1 -0.00419 0.04481 -0.01458 -0.04490 -0.00868 50 1D+2 -0.02193 0.07889 0.05851 -0.07619 0.01679 51 1D-2 -0.01806 0.10467 0.08842 -0.08300 0.01958 52 17 O 1S -0.02198 -0.03521 0.14035 0.13223 0.00007 53 1PX 0.04838 0.15229 -0.13751 0.16224 -0.01351 54 1PY 0.04932 -0.26848 -0.13899 0.07378 -0.01523 55 1PZ -0.06199 -0.15915 0.35177 0.24800 0.00156 56 18 H 1S -0.03252 0.01186 -0.02479 -0.03103 -0.06625 57 19 H 1S -0.08355 0.01197 -0.06771 -0.07369 -0.07670 36 37 38 39 40 V V V V V Eigenvalues -- 0.11163 0.12330 0.13721 0.16167 0.17055 1 1 C 1S -0.01196 0.07688 0.01260 -0.08195 -0.01226 2 1PX -0.00219 0.13323 0.05153 -0.01198 0.21922 3 1PY -0.04246 0.08258 0.16555 0.23781 0.00722 4 1PZ -0.01040 0.01430 -0.00974 -0.02204 0.03760 5 2 C 1S 0.11151 0.02024 -0.08136 0.02053 0.00745 6 1PX 0.13672 0.19979 -0.02491 -0.01493 0.32444 7 1PY -0.07660 0.03067 0.11991 0.17294 -0.05875 8 1PZ 0.04739 0.02912 -0.01025 -0.02087 0.05293 9 3 C 1S -0.03713 0.14611 0.19063 -0.32156 -0.27651 10 1PX 0.08675 0.39264 0.18539 -0.26311 0.04786 11 1PY -0.14502 0.20511 0.29521 0.31436 -0.22464 12 1PZ -0.00499 0.04509 -0.01079 -0.06859 0.04555 13 4 C 1S -0.00242 0.13282 -0.25406 0.33313 -0.29920 14 1PX 0.11092 0.39203 -0.24499 0.20959 0.11031 15 1PY -0.15778 -0.04524 0.30198 0.34897 0.23302 16 1PZ 0.05396 0.06535 -0.06205 -0.01221 -0.02656 17 5 C 1S -0.00196 0.04426 0.11846 -0.01316 0.01748 18 1PX 0.03499 0.21330 0.03183 -0.02969 0.40077 19 1PY -0.02413 0.03639 0.16019 0.16493 0.12040 20 1PZ -0.00653 0.03311 -0.01300 -0.01233 0.06385 21 6 C 1S 0.01097 0.07190 -0.03402 0.07911 -0.00006 22 1PX 0.03520 0.12869 -0.09096 -0.03881 0.27350 23 1PY -0.04165 -0.02925 0.16667 0.23958 -0.01805 24 1PZ 0.02182 0.02301 -0.02748 -0.03178 0.04291 25 7 H 1S 0.11913 -0.03523 0.00194 -0.08214 0.04734 26 8 H 1S 0.04966 0.04747 -0.06112 -0.05965 0.24846 27 9 H 1S 0.02876 -0.05689 -0.07946 -0.23631 0.08783 28 10 C 1S 0.20839 -0.26237 -0.11217 0.17942 0.05416 29 1PX 0.46535 0.22405 0.39092 -0.04949 -0.18630 30 1PY -0.34452 0.36830 0.16017 -0.13917 -0.12226 31 1PZ 0.17125 -0.02760 0.04826 0.04632 -0.04107 32 11 C 1S -0.04758 -0.15853 0.12969 -0.11662 0.00162 33 1PX 0.10288 0.28253 -0.31878 0.12250 -0.14086 34 1PY -0.07762 -0.21020 0.25448 -0.06685 0.14821 35 1PZ 0.02746 0.11575 -0.10961 0.12358 0.06915 36 12 H 1S -0.04400 -0.03190 0.09231 0.22787 0.07199 37 13 H 1S -0.00510 0.06116 0.07501 0.04645 0.25476 38 14 H 1S -0.07507 -0.03011 0.11416 0.09968 0.18486 39 15 O 1S -0.11414 0.00403 -0.03709 -0.01924 0.02168 40 1PX 0.42226 -0.12120 0.08099 0.07695 0.00196 41 1PY -0.23378 -0.00209 -0.10948 0.00084 0.04032 42 1PZ 0.15896 -0.00876 0.03359 0.03074 -0.02155 43 16 S 1S -0.06132 0.01375 -0.02301 0.00241 0.00773 44 1PX -0.00255 -0.02048 0.03829 -0.03064 -0.01087 45 1PY -0.21534 0.05884 -0.09880 -0.01661 -0.01881 46 1PZ -0.16302 -0.00975 -0.02255 -0.02074 0.00831 47 1D 0 -0.08472 0.00314 -0.01757 0.00180 0.01061 48 1D+1 -0.05078 -0.01927 -0.00146 -0.01615 0.04298 49 1D-1 0.15509 -0.01978 0.11120 0.03139 -0.03480 50 1D+2 -0.18529 -0.02242 -0.00608 -0.07865 0.07607 51 1D-2 -0.03944 -0.00468 -0.08040 -0.01987 -0.05410 52 17 O 1S -0.02709 -0.00562 -0.00028 -0.00542 0.00038 53 1PX -0.00644 0.00141 -0.00831 0.00550 0.01527 54 1PY 0.10403 -0.01980 0.05522 0.01340 -0.00140 55 1PZ -0.02389 -0.01713 0.01068 -0.01049 -0.00189 56 18 H 1S 0.02386 -0.01120 -0.02065 -0.03710 0.00492 57 19 H 1S -0.00943 -0.07400 0.09773 -0.06657 -0.04684 41 42 43 44 45 V V V V V Eigenvalues -- 0.17444 0.17827 0.18008 0.18554 0.19297 1 1 C 1S -0.07610 0.18710 0.04852 -0.18026 -0.03703 2 1PX 0.16262 0.22085 0.03169 -0.28411 -0.00293 3 1PY 0.49716 -0.12575 -0.00611 -0.13501 0.00048 4 1PZ -0.01978 0.04403 0.01061 -0.03309 -0.01345 5 2 C 1S -0.05098 0.05471 0.11264 0.35593 0.02608 6 1PX 0.30869 0.34807 0.21334 -0.02361 0.01557 7 1PY 0.13504 -0.00903 -0.08931 -0.31196 -0.03997 8 1PZ 0.03832 0.06311 0.03331 0.02255 0.04321 9 3 C 1S 0.03228 -0.32792 -0.11912 -0.17294 -0.00611 10 1PX 0.08130 0.22387 0.22877 0.21947 0.04710 11 1PY -0.30558 0.13150 -0.05541 -0.07759 -0.08486 12 1PZ 0.03962 0.01074 0.07086 0.04820 -0.08348 13 4 C 1S -0.07547 0.29647 0.10478 -0.13071 -0.06437 14 1PX -0.05696 -0.27204 -0.15778 0.22788 0.01101 15 1PY -0.27568 0.13143 -0.10923 0.12843 -0.00908 16 1PZ 0.03709 -0.01071 -0.09452 0.04497 0.03941 17 5 C 1S -0.00189 -0.14178 0.02739 0.34232 0.03812 18 1PX -0.21957 -0.21188 -0.32000 -0.07881 0.00766 19 1PY 0.04352 -0.13431 0.00204 0.31541 0.03160 20 1PZ -0.04878 -0.03947 -0.02145 -0.05085 -0.01373 21 6 C 1S 0.10773 -0.14214 -0.12406 -0.17582 -0.01801 22 1PX -0.11833 -0.03599 -0.22561 -0.30314 -0.01281 23 1PY 0.44968 -0.18093 0.02144 0.09935 0.03709 24 1PZ -0.05709 0.01763 -0.05027 -0.05523 -0.00014 25 7 H 1S 0.08680 -0.10557 -0.02547 0.03366 -0.56606 26 8 H 1S -0.00942 0.12470 -0.00562 -0.05994 0.02440 27 9 H 1S -0.08173 -0.00245 0.01822 0.02251 0.03080 28 10 C 1S -0.04369 0.07952 -0.01508 -0.01229 0.06508 29 1PX -0.08240 -0.00347 -0.00262 -0.05207 -0.15860 30 1PY -0.04922 0.06937 0.05143 0.03380 0.18506 31 1PZ -0.03706 -0.01592 -0.00308 -0.07805 0.58019 32 11 C 1S 0.04705 -0.07299 0.02201 -0.03715 0.03640 33 1PX 0.01511 -0.01547 -0.00403 0.00162 -0.01103 34 1PY -0.10088 -0.01951 0.20998 -0.08525 -0.00989 35 1PZ -0.12196 -0.28219 0.42801 -0.12056 -0.02885 36 12 H 1S 0.08392 0.00327 -0.00702 0.05332 0.00279 37 13 H 1S 0.08041 -0.02341 -0.08563 -0.05741 0.02536 38 14 H 1S -0.20459 -0.10634 0.40447 -0.10059 -0.04883 39 15 O 1S 0.01398 0.00095 0.00848 0.01575 -0.00829 40 1PX -0.03246 0.00008 -0.00390 -0.02923 0.01796 41 1PY 0.01511 -0.00383 0.00033 0.01873 0.00815 42 1PZ -0.01661 0.00167 -0.00582 -0.01001 -0.05404 43 16 S 1S 0.00011 -0.00726 0.00714 0.00270 -0.00364 44 1PX 0.00204 -0.00549 0.02293 -0.02219 0.00909 45 1PY 0.02255 0.00270 -0.00951 0.00713 -0.01402 46 1PZ 0.01778 0.01748 -0.03495 0.01387 0.01722 47 1D 0 -0.00065 0.00526 -0.01227 0.01052 -0.00139 48 1D+1 0.04152 0.09339 -0.18427 0.14821 -0.06204 49 1D-1 -0.06132 0.03885 -0.04908 -0.02822 0.12711 50 1D+2 0.03122 0.00134 0.01974 0.04199 -0.12997 51 1D-2 0.05880 0.00457 -0.01568 -0.04638 -0.01659 52 17 O 1S 0.00419 0.00520 -0.00935 0.00257 0.00536 53 1PX 0.00727 0.02183 -0.04634 0.03900 -0.01589 54 1PY -0.02153 0.00943 -0.00690 -0.00596 0.02940 55 1PZ 0.00677 0.01089 -0.01841 0.00312 0.01402 56 18 H 1S 0.03628 -0.10245 -0.00667 -0.05948 0.44389 57 19 H 1S 0.07795 0.34544 -0.42482 0.13527 -0.00064 46 47 48 49 50 V V V V V Eigenvalues -- 0.20042 0.20221 0.20677 0.20926 0.21088 1 1 C 1S -0.39707 0.05184 0.17973 -0.15554 -0.06725 2 1PX -0.10785 -0.02485 -0.02506 0.05950 0.05352 3 1PY 0.07294 0.01550 0.10294 -0.00423 -0.05580 4 1PZ -0.02127 -0.00773 -0.01362 0.01023 0.01412 5 2 C 1S 0.30413 0.06447 -0.10951 -0.27147 0.07535 6 1PX -0.10406 0.01491 0.05939 -0.10444 -0.02057 7 1PY -0.07374 0.08528 0.09057 -0.33391 0.05993 8 1PZ -0.01325 0.00157 -0.00060 0.01588 -0.00898 9 3 C 1S -0.00563 -0.02190 0.07096 0.09690 -0.01371 10 1PX 0.15134 0.03200 -0.11737 -0.02936 0.03825 11 1PY -0.07247 0.05073 -0.13287 0.11295 0.03584 12 1PZ 0.03652 -0.02399 0.00167 -0.01691 0.00224 13 4 C 1S 0.00949 0.06809 -0.04860 0.11844 -0.00503 14 1PX -0.13113 0.00170 0.11420 -0.00871 -0.12604 15 1PY -0.09516 -0.01762 -0.10963 -0.14837 0.07092 16 1PZ -0.01246 0.01409 0.02659 0.01304 -0.04316 17 5 C 1S -0.25835 0.00178 0.18375 -0.25822 -0.06574 18 1PX 0.14619 -0.00005 -0.01463 -0.14417 0.02383 19 1PY -0.13063 -0.06866 -0.10964 0.22369 -0.02549 20 1PZ 0.03840 0.00380 0.00832 -0.04200 0.01017 21 6 C 1S 0.45537 0.07093 -0.06184 -0.05603 0.04952 22 1PX 0.06876 -0.04582 -0.02528 0.05110 0.00853 23 1PY 0.05102 -0.06275 0.03270 0.09658 -0.03945 24 1PZ 0.00366 -0.00127 -0.00700 -0.00083 0.00357 25 7 H 1S -0.12401 0.28386 -0.22048 0.00692 -0.11283 26 8 H 1S 0.19775 -0.06490 -0.20264 0.15929 0.11921 27 9 H 1S -0.17567 -0.13727 0.01515 0.48458 -0.10684 28 10 C 1S 0.10359 -0.36243 0.26094 -0.04350 0.09843 29 1PX 0.01172 -0.03609 -0.02133 0.05881 0.07281 30 1PY 0.14830 -0.24975 0.14433 0.02052 0.06888 31 1PZ -0.05232 0.18673 -0.07669 0.00894 0.04809 32 11 C 1S -0.12955 -0.19665 -0.12736 -0.09206 0.36010 33 1PX -0.00404 0.05995 0.12116 0.10881 -0.02143 34 1PY 0.15893 0.15398 0.15039 0.05758 -0.13841 35 1PZ -0.04191 -0.01576 0.02994 0.01890 0.15051 36 12 H 1S 0.06501 -0.07358 -0.24772 0.40279 0.03723 37 13 H 1S -0.27988 -0.12252 0.05183 0.12040 -0.05284 38 14 H 1S 0.18533 0.24656 0.21210 0.09256 -0.27019 39 15 O 1S 0.00694 -0.00503 -0.00172 -0.00835 0.00183 40 1PX -0.00824 0.01355 0.01161 0.00009 0.05343 41 1PY 0.00380 0.00594 0.03112 0.00094 -0.11370 42 1PZ 0.00114 -0.02872 0.02968 0.01193 0.02257 43 16 S 1S -0.00291 -0.02069 -0.01506 -0.01205 -0.03712 44 1PX 0.00192 -0.04264 -0.03359 -0.01955 -0.02039 45 1PY -0.00576 0.00416 0.01523 0.01462 -0.00239 46 1PZ -0.00383 -0.00942 -0.02727 -0.01590 -0.04620 47 1D 0 0.00941 -0.01349 0.01945 -0.00196 -0.11662 48 1D+1 -0.00221 0.38066 0.41387 0.23721 0.59597 49 1D-1 0.07890 -0.12812 0.29069 0.06993 -0.29477 50 1D+2 0.03579 0.12711 0.03622 0.00806 0.07754 51 1D-2 -0.06725 -0.18065 -0.33823 -0.13936 -0.05005 52 17 O 1S -0.00114 -0.00041 -0.00367 -0.00179 0.00416 53 1PX 0.00069 0.09331 0.09319 0.05291 0.11290 54 1PY 0.02212 -0.02775 0.06354 0.01271 -0.06122 55 1PZ -0.00217 0.00762 0.00204 0.00276 0.03290 56 18 H 1S -0.15670 0.48090 -0.27245 0.01148 -0.05270 57 19 H 1S 0.13994 0.15381 0.06747 0.03902 -0.36019 51 52 53 54 55 V V V V V Eigenvalues -- 0.21696 0.22032 0.22254 0.22631 0.22877 1 1 C 1S -0.06355 -0.21771 0.28714 0.04843 0.00417 2 1PX 0.10391 0.01246 -0.31065 0.33230 -0.00335 3 1PY -0.07440 -0.24080 -0.02757 -0.20434 -0.00918 4 1PZ 0.02514 0.02492 -0.04878 0.07291 0.00085 5 2 C 1S 0.05702 0.22139 0.19279 -0.04461 0.01996 6 1PX -0.00727 -0.20003 0.06727 -0.04580 0.00346 7 1PY 0.06483 0.14195 0.11287 0.33110 0.01207 8 1PZ -0.01098 -0.04718 -0.00010 -0.03835 -0.00291 9 3 C 1S -0.03299 0.08563 0.01165 0.17383 0.00892 10 1PX 0.02234 0.01751 0.10184 -0.13447 0.01620 11 1PY 0.01997 -0.00233 -0.14115 -0.13564 -0.02174 12 1PZ 0.01247 0.00327 0.03012 -0.01071 0.01332 13 4 C 1S 0.01065 0.07255 -0.04653 -0.13594 -0.02995 14 1PX -0.04870 -0.04645 -0.07601 0.15380 0.00475 15 1PY 0.04074 -0.12981 -0.13916 -0.14767 -0.01250 16 1PZ -0.01742 0.00466 -0.00080 0.04293 -0.01493 17 5 C 1S -0.01509 0.01529 -0.33765 0.02244 0.00376 18 1PX -0.01252 -0.18880 0.03410 -0.04648 0.00562 19 1PY 0.02548 -0.10285 0.24128 0.33862 0.01648 20 1PZ -0.00340 -0.02151 -0.01456 -0.03911 0.00465 21 6 C 1S 0.01181 -0.34649 -0.07641 -0.09009 -0.00457 22 1PX -0.06392 0.25417 0.23261 -0.27803 -0.00350 23 1PY -0.04554 0.25060 -0.15940 -0.22674 -0.00903 24 1PZ -0.00674 0.01969 0.05252 -0.02455 -0.00113 25 7 H 1S 0.17256 0.01311 -0.01943 -0.05315 0.04605 26 8 H 1S 0.15979 0.24872 -0.42553 0.29460 -0.00155 27 9 H 1S -0.10440 -0.28701 -0.21120 -0.23820 -0.02430 28 10 C 1S -0.17449 -0.02477 0.01039 0.07779 -0.05091 29 1PX -0.08645 0.02296 -0.01787 0.00044 -0.03433 30 1PY -0.08790 0.02486 0.03278 0.03152 0.00823 31 1PZ -0.06088 -0.00438 -0.00399 -0.01036 -0.04857 32 11 C 1S 0.23625 -0.06985 0.02293 -0.11264 -0.06623 33 1PX 0.05108 0.03911 0.00172 0.02962 -0.04614 34 1PY -0.10188 0.04073 0.01250 0.04846 0.09765 35 1PZ 0.05315 -0.00046 0.00242 -0.03039 0.06712 36 12 H 1S 0.04435 -0.09337 0.42877 0.26119 0.00603 37 13 H 1S -0.07919 0.53282 0.13678 -0.23577 -0.00336 38 14 H 1S -0.19934 0.07242 -0.02053 0.07869 0.12345 39 15 O 1S -0.00385 -0.00051 0.00520 -0.00185 0.01118 40 1PX -0.08837 -0.00521 -0.00563 0.00965 -0.09873 41 1PY 0.15439 -0.00109 0.00499 -0.00406 -0.00214 42 1PZ -0.02223 0.00165 -0.00913 0.01498 -0.01528 43 16 S 1S 0.02439 -0.00222 -0.00122 -0.00188 0.01074 44 1PX 0.01678 -0.00306 0.00229 -0.00423 -0.00177 45 1PY 0.04590 0.00501 -0.00179 0.00529 -0.02208 46 1PZ 0.02594 -0.00384 -0.00017 -0.00221 0.00257 47 1D 0 0.12674 -0.00049 0.00639 -0.01228 0.02840 48 1D+1 0.01225 0.00959 0.01414 -0.03407 0.36752 49 1D-1 0.74791 -0.01619 0.07140 -0.11123 0.23846 50 1D+2 0.07285 -0.00058 0.07397 -0.08195 -0.49369 51 1D-2 -0.20001 -0.03481 -0.01667 -0.05710 0.70666 52 17 O 1S -0.00225 -0.00104 0.00021 -0.00049 -0.00033 53 1PX -0.00005 0.00347 0.00162 -0.00313 0.06053 54 1PY 0.13162 -0.00284 0.01389 -0.01865 0.04000 55 1PZ -0.01298 -0.00170 0.00102 -0.00142 0.00143 56 18 H 1S 0.09685 0.00493 -0.01153 -0.05910 -0.00066 57 19 H 1S -0.19657 0.04378 -0.01663 0.08859 0.00024 56 57 V V Eigenvalues -- 0.23401 0.26678 1 1 C 1S -0.00550 0.00033 2 1PX 0.04516 -0.00062 3 1PY -0.01721 0.00057 4 1PZ 0.00826 -0.00026 5 2 C 1S -0.03329 0.00010 6 1PX -0.02102 0.00006 7 1PY 0.02396 0.00062 8 1PZ -0.00311 0.00064 9 3 C 1S 0.03268 0.00312 10 1PX -0.03759 0.00293 11 1PY 0.00766 0.00122 12 1PZ -0.01581 -0.00303 13 4 C 1S 0.01723 -0.00380 14 1PX 0.06935 -0.01397 15 1PY -0.02270 0.00177 16 1PZ 0.01082 0.00317 17 5 C 1S 0.03092 -0.00365 18 1PX -0.01931 0.00164 19 1PY 0.02767 -0.00315 20 1PZ -0.00532 -0.00050 21 6 C 1S -0.02201 0.00197 22 1PX -0.03742 0.00218 23 1PY -0.00226 -0.00081 24 1PZ -0.00602 0.00064 25 7 H 1S -0.07598 -0.01542 26 8 H 1S 0.04134 -0.00073 27 9 H 1S 0.00402 0.00032 28 10 C 1S 0.07599 0.02284 29 1PX 0.05764 0.02417 30 1PY 0.02113 0.00300 31 1PZ 0.08236 0.02711 32 11 C 1S -0.12676 0.05770 33 1PX -0.03523 0.04083 34 1PY -0.06249 0.03145 35 1PZ 0.05633 -0.02492 36 12 H 1S -0.00128 0.00150 37 13 H 1S -0.01113 -0.00023 38 14 H 1S 0.05117 -0.01761 39 15 O 1S 0.02139 0.01630 40 1PX 0.09396 0.03484 41 1PY -0.14612 -0.07578 42 1PZ -0.07807 -0.03605 43 16 S 1S -0.01080 0.06505 44 1PX -0.03922 0.05889 45 1PY -0.13727 -0.01554 46 1PZ -0.02926 -0.24631 47 1D 0 0.02958 0.86982 48 1D+1 0.04955 0.04347 49 1D-1 0.17010 -0.13971 50 1D+2 0.78680 -0.02396 51 1D-2 0.46775 -0.00946 52 17 O 1S -0.00470 -0.13139 53 1PX 0.00884 0.00692 54 1PY 0.05435 0.00788 55 1PZ -0.00669 -0.34268 56 18 H 1S 0.00339 -0.00011 57 19 H 1S 0.02444 -0.01018 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10439 2 1PX -0.06463 1.04547 3 1PY 0.02736 -0.03540 0.99290 4 1PZ -0.01239 0.00787 -0.00407 1.01526 5 2 C 1S 0.29322 0.41135 0.27432 0.04265 1.10518 6 1PX -0.39593 -0.37895 -0.35776 -0.13918 -0.00879 7 1PY -0.28786 -0.35575 -0.13483 0.01868 0.06901 8 1PZ -0.03729 -0.13978 0.01777 0.65854 -0.00663 9 3 C 1S -0.00106 -0.01663 -0.00092 -0.00385 0.29549 10 1PX 0.00384 0.01364 0.00968 0.00438 -0.43053 11 1PY -0.00013 -0.01912 0.00505 -0.00569 0.19539 12 1PZ 0.00053 0.00739 -0.00128 -0.02085 -0.08945 13 4 C 1S -0.02453 -0.01368 0.00905 -0.00180 -0.00606 14 1PX 0.01471 -0.00504 -0.00970 0.05534 -0.00156 15 1PY -0.00435 -0.00599 -0.01919 -0.03022 -0.00281 16 1PZ 0.00267 0.05322 -0.03012 -0.31549 0.00023 17 5 C 1S 0.00153 -0.00853 0.00536 -0.00173 -0.02403 18 1PX 0.00266 0.01084 -0.02202 0.00651 0.00325 19 1PY -0.01091 0.00858 0.01704 -0.00159 -0.01707 20 1PZ 0.00138 0.00328 -0.00526 -0.01032 0.00119 21 6 C 1S 0.28860 0.04200 -0.48678 0.05188 0.00137 22 1PX -0.02871 0.11130 0.04993 -0.09264 -0.00811 23 1PY 0.48794 0.04078 -0.63151 0.12369 -0.00560 24 1PZ -0.04891 -0.09148 0.12529 0.62239 -0.00118 25 7 H 1S 0.00177 0.00272 0.00027 -0.00171 -0.00582 26 8 H 1S 0.57158 -0.70788 0.33737 -0.14695 -0.01949 27 9 H 1S -0.01604 -0.01554 -0.00817 -0.00266 0.56902 28 10 C 1S 0.02606 0.03455 0.02122 0.00529 -0.02938 29 1PX -0.02559 -0.03030 -0.02189 0.00251 0.00445 30 1PY -0.02380 -0.03304 -0.02111 -0.00804 0.01101 31 1PZ 0.00097 0.00402 -0.00019 -0.01018 -0.00628 32 11 C 1S 0.00461 0.00292 0.00174 0.00012 0.01963 33 1PX -0.00648 0.00005 0.00172 -0.00461 -0.03538 34 1PY 0.00650 0.00296 0.00009 0.00457 0.01956 35 1PZ -0.00218 -0.00653 0.00192 0.03069 -0.00659 36 12 H 1S 0.04434 0.00653 -0.06317 0.00693 0.01019 37 13 H 1S -0.01865 -0.00378 0.02096 -0.00326 0.04378 38 14 H 1S -0.00080 0.00297 -0.00363 -0.02543 -0.00368 39 15 O 1S -0.00059 -0.00153 0.00005 -0.00202 0.01040 40 1PX 0.01179 0.01750 0.00959 -0.00149 -0.04429 41 1PY 0.00319 0.00313 0.00242 -0.00055 0.00481 42 1PZ 0.00301 0.00373 0.00197 0.00621 -0.01660 43 16 S 1S -0.00100 -0.00168 -0.00121 -0.00177 0.00974 44 1PX 0.00160 -0.00224 0.00154 0.02174 -0.00154 45 1PY 0.00129 -0.00005 0.00016 0.00998 -0.00398 46 1PZ -0.00065 -0.00126 -0.00024 0.00495 0.00079 47 1D 0 -0.00022 -0.00078 0.00028 0.00485 -0.00225 48 1D+1 0.00064 -0.00007 0.00038 0.00363 0.00068 49 1D-1 0.00026 0.00020 -0.00019 0.00090 -0.00245 50 1D+2 0.00032 -0.00072 -0.00030 0.00214 0.00382 51 1D-2 0.00107 0.00251 0.00104 -0.00367 -0.00296 52 17 O 1S -0.00006 -0.00004 0.00009 0.00103 -0.00082 53 1PX -0.00017 0.00109 -0.00058 -0.00774 -0.00093 54 1PY -0.00131 -0.00049 -0.00064 -0.00670 0.00458 55 1PZ 0.00018 0.00020 0.00077 0.00396 -0.00476 56 18 H 1S -0.00030 -0.00106 -0.00087 0.00257 0.00303 57 19 H 1S -0.00082 -0.00799 0.00443 0.04346 -0.00006 6 7 8 9 10 6 1PX 0.97015 7 1PY -0.00076 1.06470 8 1PZ -0.00537 -0.00519 1.00211 9 3 C 1S 0.44171 -0.20886 0.09385 1.10258 10 1PX -0.47060 0.26962 -0.20521 0.02063 0.97859 11 1PY 0.26772 -0.01943 0.10844 0.01066 -0.00240 12 1PZ -0.20855 0.10783 0.60144 0.00635 -0.00697 13 4 C 1S -0.01312 0.01589 -0.00409 0.30999 0.05254 14 1PX -0.00232 0.01815 -0.00392 -0.01862 0.12648 15 1PY -0.01255 0.01233 -0.00449 0.49014 0.06407 16 1PZ -0.00125 0.00315 0.01027 -0.04509 -0.09221 17 5 C 1S 0.00061 0.01665 -0.00106 -0.00768 0.00047 18 1PX -0.03126 0.00178 0.04975 -0.01344 0.00241 19 1PY 0.00188 0.00639 -0.02923 -0.01899 -0.01854 20 1PZ 0.04743 -0.03140 -0.31930 0.00051 0.00025 21 6 C 1S 0.00003 0.01074 -0.00097 -0.02365 0.01494 22 1PX 0.00805 -0.00897 0.00169 -0.01051 -0.00855 23 1PY 0.02088 0.01706 0.00141 -0.01112 0.02187 24 1PZ -0.00084 -0.00251 0.00424 -0.00195 0.04920 25 7 H 1S 0.00564 -0.00120 -0.04893 -0.01032 -0.02193 26 8 H 1S 0.01196 0.01439 0.00009 0.04616 -0.05609 27 9 H 1S -0.05598 0.79305 -0.08487 -0.01542 0.02654 28 10 C 1S -0.02727 -0.00729 0.00025 0.24825 0.35396 29 1PX -0.00687 -0.00858 0.01355 -0.35908 -0.36023 30 1PY 0.03346 -0.00553 -0.00282 -0.33010 -0.41792 31 1PZ -0.00343 -0.00554 -0.03565 -0.00678 -0.01528 32 11 C 1S 0.02687 -0.01568 0.00707 -0.00864 -0.00095 33 1PX -0.05024 0.02581 -0.00502 0.02298 0.01811 34 1PY 0.02523 -0.01245 0.00843 -0.01979 0.01295 35 1PZ -0.00781 0.00447 -0.01164 0.00265 0.00556 36 12 H 1S 0.00151 -0.00538 0.00072 0.04511 0.00757 37 13 H 1S -0.05036 -0.03776 -0.00428 0.00667 -0.00643 38 14 H 1S -0.00530 0.00304 0.00113 0.03096 -0.00482 39 15 O 1S 0.01409 -0.00080 0.00162 0.01816 0.01294 40 1PX -0.05228 0.01573 0.00189 0.05667 0.06315 41 1PY 0.00751 0.00023 -0.00328 0.04591 0.04075 42 1PZ -0.02009 0.00274 0.00022 -0.00955 -0.00026 43 16 S 1S 0.01313 -0.00546 -0.00269 -0.00619 -0.00335 44 1PX -0.00332 0.00451 -0.00012 0.03022 0.02374 45 1PY -0.00396 -0.00207 -0.00607 -0.00715 -0.00268 46 1PZ 0.00045 -0.00125 0.00105 -0.01019 -0.00716 47 1D 0 -0.00315 0.00082 0.00191 -0.00386 -0.00391 48 1D+1 0.00044 0.00056 0.00006 0.01144 0.01082 49 1D-1 -0.00256 -0.00044 -0.00071 -0.00692 -0.00733 50 1D+2 0.00490 -0.00171 0.00079 -0.00173 0.00042 51 1D-2 -0.00404 0.00094 0.00087 0.00551 0.00850 52 17 O 1S -0.00128 0.00023 0.00078 -0.00218 -0.00121 53 1PX 0.00005 -0.00110 -0.00354 -0.01005 -0.01175 54 1PY 0.00483 -0.00021 0.00318 0.00180 0.00085 55 1PZ -0.00713 0.00268 0.00430 -0.00043 0.00084 56 18 H 1S -0.00292 0.00328 0.06014 -0.01422 -0.01699 57 19 H 1S 0.00074 -0.00043 -0.00413 0.01264 0.01194 11 12 13 14 15 11 1PY 0.98099 12 1PZ 0.00364 1.03070 13 4 C 1S -0.48878 0.05183 1.07822 14 1PX 0.02345 -0.09254 -0.00791 0.91970 15 1PY -0.60528 0.13003 0.00279 0.02068 0.93784 16 1PZ 0.12304 0.63803 -0.00267 -0.00907 0.00279 17 5 C 1S 0.01073 -0.00150 0.29616 -0.39558 -0.27037 18 1PX 0.02119 -0.00521 0.40966 -0.37698 -0.35596 19 1PY 0.01934 -0.00332 0.28449 -0.35194 -0.13038 20 1PZ 0.00327 0.01545 0.03900 -0.13748 0.01395 21 6 C 1S 0.00673 0.00173 -0.00307 0.00049 0.00234 22 1PX 0.01715 0.05100 -0.01933 0.00660 0.02253 23 1PY -0.01419 -0.02447 -0.00131 -0.00601 0.00556 24 1PZ -0.02829 -0.31810 -0.00307 0.00240 0.00517 25 7 H 1S -0.00274 0.02553 0.02395 0.00278 0.03339 26 8 H 1S 0.02640 -0.01181 0.00695 -0.00754 0.00275 27 9 H 1S -0.00393 0.00412 0.04590 -0.00001 0.05892 28 10 C 1S 0.25430 0.02760 -0.00337 -0.00251 -0.00898 29 1PX -0.35427 -0.04360 0.02474 0.00855 0.03916 30 1PY -0.21839 -0.02503 0.01150 -0.01404 0.02069 31 1PZ -0.00666 0.13417 0.00384 0.00941 0.00294 32 11 C 1S 0.02371 -0.00175 0.24642 0.38270 -0.18691 33 1PX -0.02531 0.01299 -0.42024 -0.48403 0.30223 34 1PY 0.04035 -0.00733 0.23582 0.32827 -0.07303 35 1PZ -0.01487 -0.04617 -0.10611 -0.15945 0.07719 36 12 H 1S -0.05908 0.00709 -0.01364 0.02479 0.00255 37 13 H 1S -0.00200 -0.00076 0.04715 -0.05028 -0.03648 38 14 H 1S -0.04175 0.04575 0.00809 0.01195 -0.01909 39 15 O 1S 0.02640 -0.00271 -0.01313 -0.00983 -0.00718 40 1PX 0.04677 0.01209 0.02069 0.00407 0.02011 41 1PY 0.04396 -0.00148 0.01697 0.02426 -0.01678 42 1PZ -0.01454 -0.01433 0.02488 0.01955 0.00715 43 16 S 1S 0.00047 0.00167 0.01517 0.01949 -0.01884 44 1PX -0.00703 -0.02428 0.00203 0.00143 -0.01844 45 1PY -0.02407 -0.01043 0.01767 0.03228 0.00425 46 1PZ -0.01010 -0.00329 0.00275 -0.00293 0.00200 47 1D 0 -0.00733 -0.00805 -0.00405 -0.01107 0.00589 48 1D+1 -0.00067 -0.00457 0.00718 0.01066 -0.00794 49 1D-1 -0.01004 0.00040 0.00905 0.01105 -0.00051 50 1D+2 0.00377 -0.00621 0.01546 0.03088 -0.01067 51 1D-2 0.01275 0.00681 -0.00578 -0.00586 0.00409 52 17 O 1S -0.00228 -0.00041 -0.00166 -0.00264 0.00299 53 1PX 0.00439 0.01111 0.01113 0.01038 0.00141 54 1PY 0.00719 0.00708 -0.01523 -0.01607 0.00017 55 1PZ -0.00486 -0.00508 -0.01160 -0.01614 0.01270 56 18 H 1S -0.01581 -0.03480 0.01935 -0.01182 0.03129 57 19 H 1S -0.02215 -0.06667 0.00976 0.00551 -0.00537 16 17 18 19 20 16 1PZ 0.96115 17 5 C 1S -0.04002 1.10918 18 1PX -0.13500 0.00643 0.98328 19 1PY 0.01230 -0.06577 -0.00941 1.07184 20 1PZ 0.61956 0.00804 -0.00799 -0.00454 1.03694 21 6 C 1S -0.00013 0.29332 -0.43183 0.21597 -0.09034 22 1PX -0.00101 0.44493 -0.46906 0.27053 -0.21372 23 1PY -0.00108 -0.19898 0.27173 -0.02438 0.10867 24 1PZ -0.00228 0.09112 -0.21357 0.10786 0.63808 25 7 H 1S -0.06046 -0.00424 -0.00460 -0.00468 -0.00339 26 8 H 1S -0.00136 0.04355 -0.05524 0.02840 -0.01169 27 9 H 1S -0.00539 0.00917 -0.00062 0.00457 -0.00019 28 10 C 1S 0.00486 0.01962 0.02511 0.01984 0.00059 29 1PX 0.01329 -0.03182 -0.03992 -0.03201 -0.00748 30 1PY -0.01334 -0.02492 -0.03108 -0.02147 -0.00086 31 1PZ -0.03917 -0.00184 -0.00081 -0.00286 -0.00907 32 11 C 1S 0.07762 -0.02081 -0.01812 0.00775 -0.00395 33 1PX -0.14712 0.02914 0.02547 0.02228 0.00682 34 1PY 0.07176 0.01107 -0.01109 -0.00486 -0.00798 35 1PZ 0.11355 0.00853 0.01573 -0.00470 -0.04030 36 12 H 1S 0.00287 0.56862 0.05644 -0.79314 0.08018 37 13 H 1S -0.00502 -0.01923 0.01631 -0.01169 0.00330 38 14 H 1S -0.02137 -0.01317 -0.01587 -0.01007 0.03352 39 15 O 1S -0.00192 0.00494 0.00632 0.00599 0.00424 40 1PX 0.00476 0.00279 0.00311 0.00021 0.00425 41 1PY 0.00097 0.00557 0.00466 0.00141 0.00271 42 1PZ 0.01126 -0.00592 -0.00772 -0.00686 -0.00338 43 16 S 1S 0.00775 0.00609 0.00698 0.00245 0.00508 44 1PX 0.01752 -0.03753 -0.03382 -0.02167 -0.03535 45 1PY -0.00618 -0.01920 -0.02325 -0.01550 -0.01926 46 1PZ 0.00751 0.00311 0.00512 -0.00098 -0.00737 47 1D 0 0.00382 -0.00121 0.00047 -0.00192 -0.00700 48 1D+1 0.00306 -0.00946 -0.00902 -0.00481 -0.00534 49 1D-1 0.00216 -0.00684 -0.00796 -0.00432 -0.00251 50 1D+2 0.00218 -0.00123 -0.00422 -0.00241 -0.00259 51 1D-2 -0.00473 0.00783 0.00705 0.00520 0.00685 52 17 O 1S 0.00100 0.00082 0.00122 0.00015 -0.00171 53 1PX -0.00635 0.01047 0.00914 0.00537 0.00987 54 1PY -0.00482 0.00819 0.00957 0.00791 0.01034 55 1PZ 0.00315 -0.00100 -0.00017 -0.00053 -0.00544 56 18 H 1S 0.06339 -0.00453 -0.00639 -0.00400 0.00292 57 19 H 1S 0.04289 0.00515 0.01697 0.00049 -0.06250 21 22 23 24 25 21 6 C 1S 1.10460 22 1PX -0.05971 1.02899 23 1PY -0.03780 0.04272 1.00155 24 1PZ -0.00566 0.00304 0.00518 0.98388 25 7 H 1S -0.00170 -0.00755 0.00355 0.03485 0.84478 26 8 H 1S -0.01813 -0.00158 -0.01975 0.00101 -0.00093 27 9 H 1S 0.04454 -0.00224 0.06344 -0.00583 0.01410 28 10 C 1S 0.00428 0.00263 -0.00090 -0.00227 0.52297 29 1PX -0.00568 0.00037 -0.00207 -0.00944 -0.14202 30 1PY -0.00755 -0.00450 -0.00065 0.00565 0.60266 31 1PZ 0.00007 -0.00400 0.00212 0.02649 0.54152 32 11 C 1S 0.02425 0.03422 -0.01348 0.00761 0.00374 33 1PX -0.03342 -0.04503 0.02166 -0.00736 -0.00063 34 1PY 0.01299 0.02207 -0.00812 0.00072 -0.00275 35 1PZ -0.00966 -0.01172 0.00465 -0.01461 0.00179 36 12 H 1S -0.01531 -0.01482 0.00350 -0.00337 0.00542 37 13 H 1S 0.57123 -0.65109 -0.45778 -0.06562 0.00015 38 14 H 1S 0.00468 0.00645 -0.00106 0.00320 0.00518 39 15 O 1S -0.00038 -0.00110 0.00035 -0.00008 -0.01383 40 1PX 0.00163 0.00076 0.00099 -0.00590 0.01207 41 1PY 0.00191 0.00150 -0.00006 0.00275 0.00912 42 1PZ 0.00146 0.00326 -0.00120 -0.00467 -0.00732 43 16 S 1S 0.00057 0.00014 -0.00104 0.00181 0.01623 44 1PX 0.00763 0.01189 -0.00389 -0.00108 -0.04205 45 1PY 0.00354 0.00667 -0.00152 0.00633 0.09957 46 1PZ -0.00090 -0.00107 -0.00011 -0.00222 0.01404 47 1D 0 -0.00069 -0.00063 0.00007 -0.00295 -0.00222 48 1D+1 0.00252 0.00360 -0.00129 0.00019 -0.01036 49 1D-1 0.00127 0.00229 -0.00086 0.00063 0.02602 50 1D+2 0.00178 0.00332 -0.00091 0.00105 -0.01636 51 1D-2 -0.00115 -0.00182 0.00092 -0.00027 -0.00251 52 17 O 1S -0.00038 -0.00040 0.00013 -0.00087 0.00254 53 1PX -0.00179 -0.00333 0.00121 0.00387 0.00945 54 1PY -0.00175 -0.00313 0.00091 -0.00123 -0.03479 55 1PZ -0.00091 -0.00058 0.00045 -0.00462 -0.00404 56 18 H 1S -0.00135 0.00611 -0.00417 -0.04192 0.00184 57 19 H 1S 0.00132 0.00257 -0.00097 -0.00310 0.00903 26 27 28 29 30 26 8 H 1S 0.85082 27 9 H 1S -0.01330 0.85236 28 10 C 1S -0.00904 -0.01433 1.09745 29 1PX 0.00630 0.00701 -0.05991 0.82937 30 1PY 0.01010 0.01977 0.09352 0.06075 0.99115 31 1PZ -0.00116 -0.00287 -0.04500 -0.09509 0.05457 32 11 C 1S 0.00541 -0.00883 -0.02252 -0.01144 0.02421 33 1PX -0.00953 0.01193 -0.01160 -0.04213 0.01129 34 1PY 0.00346 -0.01013 -0.02272 -0.00736 0.02060 35 1PZ -0.00205 0.00373 0.01301 0.01431 -0.01572 36 12 H 1S -0.01237 0.00935 -0.00689 0.01209 0.00939 37 13 H 1S -0.01248 -0.01322 0.00597 -0.00786 -0.00585 38 14 H 1S 0.00044 0.00588 0.00513 -0.00388 -0.00005 39 15 O 1S 0.00160 0.00120 0.08067 0.25135 -0.13895 40 1PX -0.00945 -0.00809 -0.34201 -0.50360 0.38293 41 1PY -0.00001 -0.00254 0.11997 0.26648 -0.00562 42 1PZ -0.00283 -0.00245 -0.14175 -0.30806 0.17040 43 16 S 1S 0.00206 -0.00046 0.05134 0.08969 -0.04454 44 1PX 0.00008 0.00289 0.00310 0.04382 -0.02805 45 1PY -0.00036 0.00040 0.02521 -0.04050 0.04691 46 1PZ 0.00011 0.00033 0.01636 0.00189 0.01063 47 1D 0 -0.00043 0.00038 -0.01106 -0.02769 0.01976 48 1D+1 0.00022 0.00053 0.00563 0.02093 -0.01574 49 1D-1 -0.00015 0.00003 -0.00650 -0.04137 0.03251 50 1D+2 0.00085 -0.00076 0.00609 0.02304 -0.01710 51 1D-2 -0.00100 -0.00144 -0.01563 -0.02291 0.02035 52 17 O 1S -0.00020 0.00008 -0.00557 -0.01222 0.00627 53 1PX -0.00018 -0.00120 0.00426 -0.01902 0.01525 54 1PY 0.00073 0.00021 0.00126 0.04754 -0.04200 55 1PZ -0.00113 0.00053 -0.02789 -0.04883 0.02350 56 18 H 1S 0.00098 0.00919 0.52931 0.18377 0.27520 57 19 H 1S 0.00064 0.00183 0.00295 0.00200 -0.00262 31 32 33 34 35 31 1PZ 1.10143 32 11 C 1S -0.00885 1.13369 33 1PX -0.01552 0.06714 1.11265 34 1PY -0.00915 0.00229 0.04427 1.16922 35 1PZ 0.00913 -0.00382 -0.01380 0.02044 1.19147 36 12 H 1S 0.00089 -0.01376 0.01280 -0.01280 0.00641 37 13 H 1S -0.00017 -0.00736 0.01275 -0.00525 0.00330 38 14 H 1S -0.00095 0.50643 0.02660 -0.72965 -0.39223 39 15 O 1S 0.09705 0.01048 0.02182 -0.00271 -0.01527 40 1PX -0.26244 0.03697 0.05329 0.02403 -0.01654 41 1PY 0.10849 0.04539 0.06968 0.07182 -0.01595 42 1PZ -0.01855 -0.01870 -0.02058 0.01141 -0.00393 43 16 S 1S 0.04576 0.07590 0.15527 0.11651 -0.07017 44 1PX 0.01202 -0.36020 -0.48459 -0.41046 0.20428 45 1PY 0.02154 -0.18645 -0.29818 -0.10541 0.11041 46 1PZ 0.00482 0.05359 0.08150 0.05814 0.08086 47 1D 0 -0.01498 -0.03142 -0.04518 -0.02755 0.07310 48 1D+1 0.00601 -0.07740 -0.12237 -0.09635 0.00799 49 1D-1 -0.01053 -0.04429 -0.07759 -0.04337 -0.00305 50 1D+2 0.00566 0.01791 0.00271 0.06290 -0.01105 51 1D-2 -0.00628 0.07724 0.11959 0.06791 -0.04942 52 17 O 1S -0.00411 0.00683 0.00935 0.00575 0.02213 53 1PX -0.00421 0.12089 0.16779 0.13209 -0.06577 54 1PY 0.01049 0.06292 0.08503 0.02721 -0.03757 55 1PZ -0.02265 -0.01777 -0.04112 -0.03528 0.06023 56 18 H 1S -0.75192 -0.00218 -0.00606 -0.00328 -0.00564 57 19 H 1S 0.00713 0.50518 0.06075 -0.11974 0.81391 36 37 38 39 40 36 12 H 1S 0.84793 37 13 H 1S -0.01354 0.85440 38 14 H 1S 0.01896 -0.00333 0.80711 39 15 O 1S -0.00188 0.00114 0.01610 1.86809 40 1PX 0.00241 0.00193 -0.00498 0.15684 1.47870 41 1PY -0.00134 0.00044 -0.05053 0.07005 0.21910 42 1PZ 0.00195 -0.00137 -0.01046 0.16257 -0.17504 43 16 S 1S -0.00052 0.00036 0.00573 0.00017 0.06515 44 1PX -0.00653 -0.00735 0.01586 -0.08907 0.10850 45 1PY 0.00042 -0.00485 -0.04681 0.23195 0.16174 46 1PZ 0.00149 0.00051 -0.02606 0.08651 0.01412 47 1D 0 0.00088 0.00012 -0.02171 0.01800 -0.04464 48 1D+1 -0.00198 -0.00190 0.01960 -0.02477 0.03098 49 1D-1 -0.00018 -0.00145 0.00970 0.06181 0.02277 50 1D+2 -0.00071 -0.00140 -0.02862 -0.03640 -0.07241 51 1D-2 0.00066 0.00151 0.00696 -0.00085 0.07276 52 17 O 1S 0.00042 0.00024 -0.00444 0.02024 -0.00659 53 1PX 0.00215 0.00205 -0.00412 0.03595 -0.03778 54 1PY -0.00034 0.00216 0.02750 -0.10269 -0.03077 55 1PZ 0.00091 0.00028 -0.00916 0.03019 -0.03255 56 18 H 1S 0.00384 -0.00038 0.00847 0.01894 -0.01652 57 19 H 1S 0.00441 0.00068 0.04164 -0.00199 0.00415 41 42 43 44 45 41 1PY 1.52050 42 1PZ -0.11328 1.70498 43 16 S 1S -0.15039 -0.07044 1.83088 44 1PX 0.31255 0.15048 0.27543 1.04370 45 1PY -0.50570 -0.37366 -0.09195 -0.02055 0.76785 46 1PZ -0.21286 0.14701 0.20126 0.13797 -0.05227 47 1D 0 -0.01936 0.16104 -0.04030 -0.00767 0.00875 48 1D+1 0.10497 0.01760 0.08211 0.07446 -0.00595 49 1D-1 -0.20669 -0.03752 -0.02726 -0.00394 0.00063 50 1D+2 0.08571 0.10805 0.02009 0.01468 -0.07187 51 1D-2 0.13319 0.03980 -0.01682 -0.06476 -0.06997 52 17 O 1S -0.02959 0.04523 0.08300 0.00484 0.01689 53 1PX -0.11416 -0.07119 -0.10405 0.39028 -0.02105 54 1PY 0.16928 0.15756 0.02300 -0.01866 0.51849 55 1PZ 0.01490 0.12699 0.24475 -0.11139 0.10664 56 18 H 1S -0.02770 0.08305 0.00016 -0.00840 -0.00663 57 19 H 1S 0.00102 -0.01693 -0.01019 -0.00055 -0.00588 46 47 48 49 50 46 1PZ 0.78719 47 1D 0 -0.19064 0.08240 48 1D+1 0.03953 -0.00677 0.10889 49 1D-1 0.00308 0.00659 -0.00580 0.10138 50 1D+2 0.00866 0.00485 0.00228 -0.02910 0.02249 51 1D-2 -0.01397 -0.00542 -0.02000 -0.03985 0.01355 52 17 O 1S -0.35346 0.07077 -0.00858 -0.00133 -0.00080 53 1PX -0.01281 -0.02371 -0.37670 0.00068 0.00599 54 1PY 0.08210 -0.02472 0.00525 -0.35523 0.06314 55 1PZ -0.78881 0.26686 -0.06260 -0.00915 0.00167 56 18 H 1S 0.02277 0.02037 -0.00304 0.00561 0.00578 57 19 H 1S 0.06224 0.04203 -0.01995 -0.01713 -0.00763 51 52 53 54 55 51 1D-2 0.03923 52 17 O 1S -0.00074 1.88526 53 1PX 0.05159 0.00965 1.77385 54 1PY 0.09227 0.01233 0.01687 1.70568 55 1PZ 0.00820 -0.27200 0.06582 -0.00184 1.32684 56 18 H 1S -0.00325 0.00848 -0.00162 0.01406 0.01570 57 19 H 1S -0.00395 0.02155 -0.01857 -0.01112 0.05571 56 57 56 18 H 1S 0.85291 57 19 H 1S -0.00912 0.80515 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10439 2 1PX 0.00000 1.04547 3 1PY 0.00000 0.00000 0.99290 4 1PZ 0.00000 0.00000 0.00000 1.01526 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10518 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97015 7 1PY 0.00000 1.06470 8 1PZ 0.00000 0.00000 1.00211 9 3 C 1S 0.00000 0.00000 0.00000 1.10258 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97859 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98099 12 1PZ 0.00000 1.03070 13 4 C 1S 0.00000 0.00000 1.07822 14 1PX 0.00000 0.00000 0.00000 0.91970 15 1PY 0.00000 0.00000 0.00000 0.00000 0.93784 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.96115 17 5 C 1S 0.00000 1.10918 18 1PX 0.00000 0.00000 0.98328 19 1PY 0.00000 0.00000 0.00000 1.07184 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03694 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10460 22 1PX 0.00000 1.02899 23 1PY 0.00000 0.00000 1.00155 24 1PZ 0.00000 0.00000 0.00000 0.98388 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84478 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85082 27 9 H 1S 0.00000 0.85236 28 10 C 1S 0.00000 0.00000 1.09745 29 1PX 0.00000 0.00000 0.00000 0.82937 30 1PY 0.00000 0.00000 0.00000 0.00000 0.99115 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.10143 32 11 C 1S 0.00000 1.13369 33 1PX 0.00000 0.00000 1.11265 34 1PY 0.00000 0.00000 0.00000 1.16922 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.19147 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84793 37 13 H 1S 0.00000 0.85440 38 14 H 1S 0.00000 0.00000 0.80711 39 15 O 1S 0.00000 0.00000 0.00000 1.86809 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47870 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.52050 42 1PZ 0.00000 1.70498 43 16 S 1S 0.00000 0.00000 1.83088 44 1PX 0.00000 0.00000 0.00000 1.04370 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76785 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.78719 47 1D 0 0.00000 0.08240 48 1D+1 0.00000 0.00000 0.10889 49 1D-1 0.00000 0.00000 0.00000 0.10138 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02249 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.03923 52 17 O 1S 0.00000 1.88526 53 1PX 0.00000 0.00000 1.77385 54 1PY 0.00000 0.00000 0.00000 1.70568 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32684 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85291 57 19 H 1S 0.00000 0.80515 Gross orbital populations: 1 1 1 C 1S 1.10439 2 1PX 1.04547 3 1PY 0.99290 4 1PZ 1.01526 5 2 C 1S 1.10518 6 1PX 0.97015 7 1PY 1.06470 8 1PZ 1.00211 9 3 C 1S 1.10258 10 1PX 0.97859 11 1PY 0.98099 12 1PZ 1.03070 13 4 C 1S 1.07822 14 1PX 0.91970 15 1PY 0.93784 16 1PZ 0.96115 17 5 C 1S 1.10918 18 1PX 0.98328 19 1PY 1.07184 20 1PZ 1.03694 21 6 C 1S 1.10460 22 1PX 1.02899 23 1PY 1.00155 24 1PZ 0.98388 25 7 H 1S 0.84478 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09745 29 1PX 0.82937 30 1PY 0.99115 31 1PZ 1.10143 32 11 C 1S 1.13369 33 1PX 1.11265 34 1PY 1.16922 35 1PZ 1.19147 36 12 H 1S 0.84793 37 13 H 1S 0.85440 38 14 H 1S 0.80711 39 15 O 1S 1.86809 40 1PX 1.47870 41 1PY 1.52050 42 1PZ 1.70498 43 16 S 1S 1.83088 44 1PX 1.04370 45 1PY 0.76785 46 1PZ 0.78719 47 1D 0 0.08240 48 1D+1 0.10889 49 1D-1 0.10138 50 1D+2 0.02249 51 1D-2 0.03923 52 17 O 1S 1.88526 53 1PX 1.77385 54 1PY 1.70568 55 1PZ 1.32684 56 18 H 1S 0.85291 57 19 H 1S 0.80515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158018 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092867 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896909 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119030 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852362 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019397 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.607027 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847930 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854403 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807107 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572274 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784015 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691620 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852909 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805152 Mulliken charges: 1 1 C -0.158018 2 C -0.142142 3 C -0.092867 4 C 0.103091 5 C -0.201238 6 C -0.119030 7 H 0.155218 8 H 0.149182 9 H 0.147638 10 C -0.019397 11 C -0.607027 12 H 0.152070 13 H 0.145597 14 H 0.192893 15 O -0.572274 16 S 1.215985 17 O -0.691620 18 H 0.147091 19 H 0.194848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008837 2 C 0.005496 3 C -0.092867 4 C 0.103091 5 C -0.049168 6 C 0.026568 10 C 0.282912 11 C -0.219285 15 O -0.572274 16 S 1.215985 17 O -0.691620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4410 Y= -0.9236 Z= 2.6677 Tot= 3.1695 N-N= 3.431286351415D+02 E-N=-6.145876658812D+02 KE=-3.440805655885D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164604 -0.938785 2 O -1.103586 -1.088984 3 O -1.065843 -0.917339 4 O -1.003185 -0.996248 5 O -0.980808 -0.942777 6 O -0.920412 -0.884441 7 O -0.861086 -0.837753 8 O -0.810169 -0.726953 9 O -0.785185 -0.775398 10 O -0.706013 -0.673623 11 O -0.649447 -0.581838 12 O -0.616410 -0.549641 13 O -0.590191 -0.545637 14 O -0.587722 -0.554462 15 O -0.572371 -0.572019 16 O -0.545479 -0.494897 17 O -0.535342 -0.463319 18 O -0.526534 -0.505377 19 O -0.515140 -0.451782 20 O -0.487801 -0.437014 21 O -0.474593 -0.430511 22 O -0.468031 -0.415007 23 O -0.450890 -0.407764 24 O -0.445685 -0.378179 25 O -0.409659 -0.292044 26 O -0.396679 -0.290072 27 O -0.359015 -0.392921 28 O -0.348017 -0.387037 29 O -0.328885 -0.272207 30 V 0.004052 -0.286042 31 V 0.005505 -0.279952 32 V 0.010280 -0.112247 33 V 0.026776 -0.144359 34 V 0.049465 -0.127082 35 V 0.090084 -0.244030 36 V 0.111626 -0.130432 37 V 0.123301 -0.211522 38 V 0.137215 -0.203386 39 V 0.161671 -0.226141 40 V 0.170555 -0.208487 41 V 0.174437 -0.172431 42 V 0.178265 -0.223201 43 V 0.180080 -0.226208 44 V 0.185544 -0.201726 45 V 0.192966 -0.249429 46 V 0.200424 -0.249345 47 V 0.202215 -0.237177 48 V 0.206774 -0.196595 49 V 0.209263 -0.238078 50 V 0.210876 -0.180421 51 V 0.216961 -0.144504 52 V 0.220325 -0.229986 53 V 0.222542 -0.228569 54 V 0.226305 -0.190817 55 V 0.228766 -0.122967 56 V 0.234006 -0.106272 57 V 0.266776 -0.032240 Total kinetic energy from orbitals=-3.440805655885D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C8H8O2S1|YG5515|18-Mar-20 18|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.9112659974,-1.0383817854,-0.7 879027045|C,-1.5999034925,-1.5085213864,-0.8219533196|C,-0.5143803987, -0.6147976448,-0.8501993912|C,-0.7562178119,0.7688711686,-0.8397002429 |C,-2.0855852864,1.2340863123,-0.80337445|C,-3.1541526239,0.3403527339 ,-0.777572343|H,0.9774385636,-1.9799765297,-1.6594628287|H,-3.74321497 45,-1.7396204319,-0.7668877003|H,-1.4145940341,-2.5824872526,-0.824623 0322|C,0.8622464164,-1.2235814356,-0.8538681457|C,0.3353572757,1.78238 42809,-0.891383479|H,-2.2808210349,2.3052218821,-0.7925431568|H,-4.176 6665227,0.7132366161,-0.7475616156|H,0.0701705088,2.6807930702,-0.2992 641127|O,1.9176361429,-0.3085893193,-1.1463838198|S,1.9447160018,1.155 584599,-0.3083640674|O,1.8274912913,0.9063579563,1.1295045405|H,1.0822 743199,-1.6949058255,0.1289360716|H,0.4724719968,2.1298288617,-1.93620 02127||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=3.351e-00 9|RMSF=1.954e-005|Dipole=-0.525634,0.3491061,-1.0755548|PG=C01 [X(C8H8 O2S1)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 17:58:34 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9112659974,-1.0383817854,-0.7879027045 C,0,-1.5999034925,-1.5085213864,-0.8219533196 C,0,-0.5143803987,-0.6147976448,-0.8501993912 C,0,-0.7562178119,0.7688711686,-0.8397002429 C,0,-2.0855852864,1.2340863123,-0.80337445 C,0,-3.1541526239,0.3403527339,-0.777572343 H,0,0.9774385636,-1.9799765297,-1.6594628287 H,0,-3.7432149745,-1.7396204319,-0.7668877003 H,0,-1.4145940341,-2.5824872526,-0.8246230322 C,0,0.8622464164,-1.2235814356,-0.8538681457 C,0,0.3353572757,1.7823842809,-0.891383479 H,0,-2.2808210349,2.3052218821,-0.7925431568 H,0,-4.1766665227,0.7132366161,-0.7475616156 H,0,0.0701705088,2.6807930702,-0.2992641127 O,0,1.9176361429,-0.3085893193,-1.1463838198 S,0,1.9447160018,1.155584599,-0.3083640674 O,0,1.8274912913,0.9063579563,1.1295045405 H,0,1.0822743199,-1.6949058255,0.1289360716 H,0,0.4724719968,2.1298288617,-1.9362002127 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4089 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.111 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.112 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1082 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.8229 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1096 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7157 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1647 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1195 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8272 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5074 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6653 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5337 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.6758 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.7705 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2027 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.9212 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.8658 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8184 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.622 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5594 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9019 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0266 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0713 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.8352 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 114.6791 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 110.5022 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 102.1929 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 109.3768 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 107.854 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.9467 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 113.6838 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 109.6388 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 108.611 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 106.1912 calculate D2E/DX2 analytically ! ! A30 A(16,11,19) 107.4421 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 117.804 calculate D2E/DX2 analytically ! ! A32 A(11,16,15) 97.2019 calculate D2E/DX2 analytically ! ! A33 A(11,16,17) 107.576 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.8035 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1924 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.6811 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9614 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1651 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0964 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7909 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9427 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0553 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.2006 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.6341 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6727 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2391 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1122 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.9203 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.4284 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.7636 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 52.4925 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 168.2468 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -69.609 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -129.1471 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -13.3927 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 108.7515 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0191 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8492 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.8873 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2826 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -145.9418 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -23.1859 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 97.0823 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 35.2352 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 157.991 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -81.7408 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0107 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.8766 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.8408 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.0465 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 48.5306 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,16) 169.7328 calculate D2E/DX2 analytically ! ! D39 D(18,10,15,16) -75.0399 calculate D2E/DX2 analytically ! ! D40 D(4,11,16,15) 45.6607 calculate D2E/DX2 analytically ! ! D41 D(4,11,16,17) -67.8074 calculate D2E/DX2 analytically ! ! D42 D(14,11,16,15) 169.6908 calculate D2E/DX2 analytically ! ! D43 D(14,11,16,17) 56.2227 calculate D2E/DX2 analytically ! ! D44 D(19,11,16,15) -75.8394 calculate D2E/DX2 analytically ! ! D45 D(19,11,16,17) 170.6925 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -61.0062 calculate D2E/DX2 analytically ! ! D47 D(10,15,16,17) 50.6481 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 -2.911266 -1.038382 -0.787903 2 6 0 -1.599903 -1.508521 -0.821953 3 6 0 -0.514380 -0.614798 -0.850199 4 6 0 -0.756218 0.768871 -0.839700 5 6 0 -2.085585 1.234086 -0.803374 6 6 0 -3.154153 0.340353 -0.777572 7 1 0 0.977439 -1.979977 -1.659463 8 1 0 -3.743215 -1.739620 -0.766888 9 1 0 -1.414594 -2.582487 -0.824623 10 6 0 0.862246 -1.223581 -0.853868 11 6 0 0.335357 1.782384 -0.891383 12 1 0 -2.280821 2.305222 -0.792543 13 1 0 -4.176667 0.713237 -0.747562 14 1 0 0.070171 2.680793 -0.299264 15 8 0 1.917636 -0.308589 -1.146384 16 16 0 1.944716 1.155585 -0.308364 17 8 0 1.827491 0.906358 1.129505 18 1 0 1.082274 -1.694906 0.128936 19 1 0 0.472472 2.129829 -1.936200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393507 0.000000 3 C 2.434823 1.406378 0.000000 4 C 2.813020 2.428711 1.404683 0.000000 5 C 2.417871 2.785342 2.426778 1.408887 0.000000 6 C 1.400003 2.415781 2.808199 2.436715 1.393292 7 H 4.094904 2.750706 2.178106 3.351677 4.521637 8 H 1.088263 2.156438 3.420167 3.901280 3.404703 9 H 2.150729 1.089839 2.163987 3.415449 3.875166 10 C 3.778630 2.478788 1.505235 2.567001 3.838280 11 C 4.302092 3.818392 2.543665 1.490442 2.483815 12 H 3.402524 3.874165 3.413232 2.164951 1.088837 13 H 2.161257 3.403153 3.896992 3.422142 2.155695 14 H 4.791659 4.540122 3.392071 2.151844 2.644687 15 O 4.896877 3.730707 2.469047 2.899047 4.303869 16 S 5.350141 4.463806 3.078148 2.779732 4.061345 17 O 5.469395 4.624593 3.423084 3.251495 4.376711 18 H 4.149697 2.851843 2.162093 3.223121 4.414015 19 H 4.775545 4.332883 3.112274 2.136398 2.937568 6 7 8 9 10 6 C 0.000000 7 H 4.819928 0.000000 8 H 2.161804 4.810305 0.000000 9 H 3.401657 2.604188 2.477142 0.000000 10 C 4.310820 1.111029 4.635098 2.651694 0.000000 11 C 3.777445 3.893273 5.390247 4.703072 3.052024 12 H 2.150266 5.452589 4.301163 4.963978 4.726001 13 H 1.088796 5.886405 2.490936 4.300788 5.399371 14 H 4.012817 4.939236 5.856674 5.493874 4.022326 15 O 5.126421 1.985134 5.851248 4.046962 1.427103 16 S 5.184903 3.548639 6.398829 5.052194 2.670158 17 O 5.364148 4.102664 6.452153 5.147987 3.066285 18 H 4.786580 1.814008 4.908141 2.816279 1.111964 19 H 4.206786 4.149949 5.840543 5.196397 3.545240 11 12 13 14 15 11 C 0.000000 12 H 2.669741 0.000000 13 H 4.639194 2.476019 0.000000 14 H 1.108182 2.431366 4.701901 0.000000 15 O 2.634540 4.958251 6.192230 3.614851 0.000000 16 S 1.822862 4.405821 6.153039 2.416664 1.687251 17 O 2.660427 4.746506 6.293694 2.877182 2.581451 18 H 3.700065 5.306652 5.850116 4.511591 2.060617 19 H 1.109577 2.986526 5.003407 1.773406 2.942481 16 17 18 19 16 S 0.000000 17 O 1.464009 0.000000 18 H 3.010039 2.884971 0.000000 19 H 2.401355 3.568123 4.389219 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059320 0.528660 -0.272358 2 6 0 -1.917652 1.319762 -0.160036 3 6 0 -0.662548 0.741034 0.100134 4 6 0 -0.559057 -0.652401 0.244228 5 6 0 -1.718904 -1.443602 0.127099 6 6 0 -2.958052 -0.860282 -0.128853 7 1 0 0.330744 2.515995 0.879255 8 1 0 -4.025258 0.987922 -0.473252 9 1 0 -1.999538 2.400150 -0.277535 10 6 0 0.512447 1.679137 0.171414 11 6 0 0.727625 -1.342437 0.543753 12 1 0 -1.646129 -2.524620 0.235124 13 1 0 -3.846255 -1.483533 -0.219025 14 1 0 0.770506 -2.333030 0.048824 15 8 0 1.707797 1.098505 0.691632 16 16 0 2.201663 -0.385738 0.059227 17 8 0 2.224361 -0.318967 -1.403082 18 1 0 0.743599 2.091009 -0.835260 19 1 0 0.801233 -1.537616 1.633545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487099 0.7370135 0.6156863 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.781276017842 0.999023000694 -0.514682765713 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.623837538274 2.493988589375 -0.302425042419 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.252035106419 1.400351314821 0.189226441588 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.056464985973 -1.232859544690 0.461523673424 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.248257690065 -2.728012756212 0.240182957752 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.589907834416 -1.625697533160 -0.243497592162 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.625014878485 4.754541296134 1.661551364994 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.606634885027 1.866901813898 -0.894316723598 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.778579454509 4.535625983991 -0.524465232232 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.968384136513 3.173109733755 0.323925607160 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.375012227722 -2.536838249533 1.027544229369 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.110732982493 -4.770840882712 0.444320878784 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.268369187089 -2.803470599699 -0.413896737312 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 1.456045303789 -4.408787888519 0.092264773757 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.227268821794 2.075873233339 1.306995560640 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 4.160539571836 -0.728939034828 0.111923469625 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 4.203432602126 -0.602759897438 -2.651440379620 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.405198520696 3.951434046869 -1.578413568649 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.514110117938 -2.905673230230 3.086953228091 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1286351415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo product.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) = -0.780082263742E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.58D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.81 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 -- -1.16460 -1.10359 -1.06584 -1.00319 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70601 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51514 -0.48780 Alpha occ. eigenvalues -- -0.47459 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00551 0.01028 0.02678 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13721 0.16167 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17827 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22631 Alpha virt. eigenvalues -- 0.22877 0.23401 0.26678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10359 -1.06584 -1.00319 -0.98081 1 1 C 1S 0.02335 0.32999 -0.15136 -0.27940 0.21824 2 1PX 0.01521 0.11704 -0.02939 -0.05483 -0.04724 3 1PY -0.00478 -0.05079 0.03495 -0.03731 -0.14176 4 1PZ 0.00273 0.02396 -0.00790 -0.00546 0.00564 5 2 C 1S 0.04283 0.35051 -0.06847 -0.31490 -0.17507 6 1PX 0.02223 0.02264 0.05803 0.03071 -0.18251 7 1PY -0.01754 -0.12442 0.04707 0.02035 -0.03979 8 1PZ 0.00427 0.01582 0.00582 0.00340 -0.02528 9 3 C 1S 0.13488 0.37700 0.08384 -0.08711 -0.40038 10 1PX 0.04687 -0.08875 0.12517 0.08307 -0.03698 11 1PY -0.02770 -0.06022 0.06369 -0.18462 -0.07268 12 1PZ 0.00422 -0.00772 0.01766 0.03349 0.00502 13 4 C 1S 0.15961 0.36003 -0.04336 0.37758 -0.14116 14 1PX 0.05300 -0.10719 0.06751 0.08009 -0.09557 15 1PY 0.01739 0.05708 0.05008 -0.14386 -0.13095 16 1PZ -0.00122 -0.01813 0.01157 0.03331 -0.00315 17 5 C 1S 0.05641 0.33986 -0.14659 0.22392 0.23064 18 1PX 0.02785 -0.00076 0.02542 0.14494 -0.14621 19 1PY 0.02137 0.12817 -0.03651 -0.00814 0.01165 20 1PZ 0.00120 -0.01068 0.00839 0.02598 -0.02454 21 6 C 1S 0.02552 0.32911 -0.16874 -0.08299 0.39495 22 1PX 0.01646 0.10608 -0.03765 0.05665 0.02486 23 1PY 0.00578 0.07174 -0.02725 -0.10688 0.01220 24 1PZ 0.00192 0.01119 -0.00360 0.01931 0.00332 25 7 H 1S 0.04355 0.05950 0.13820 -0.08632 -0.11713 26 8 H 1S 0.00439 0.09408 -0.04932 -0.11146 0.08987 27 9 H 1S 0.01294 0.10546 -0.00932 -0.13638 -0.09341 28 10 C 1S 0.15984 0.14892 0.36708 -0.17344 -0.25616 29 1PX 0.05353 -0.05722 0.13875 0.00999 0.20523 30 1PY -0.07908 -0.04146 -0.08329 -0.02404 -0.00150 31 1PZ 0.00712 0.00310 0.06317 0.00167 0.04563 32 11 C 1S 0.22083 0.08672 -0.01507 0.45333 -0.10460 33 1PX 0.04332 -0.08734 -0.00319 -0.09112 0.03333 34 1PY 0.07362 0.02217 0.02648 0.01805 -0.02466 35 1PZ -0.04487 0.00093 0.02280 -0.00234 0.01044 36 12 H 1S 0.01987 0.09965 -0.04915 0.11594 0.09270 37 13 H 1S 0.00509 0.09402 -0.05571 -0.03070 0.16652 38 14 H 1S 0.08061 0.03203 -0.02514 0.19622 -0.03725 39 15 O 1S 0.31777 0.03097 0.63194 -0.07064 0.41986 40 1PX -0.04872 -0.05270 -0.17330 0.04225 0.06531 41 1PY -0.10243 0.02508 0.02518 -0.06979 -0.07061 42 1PZ -0.11088 0.00215 -0.09449 0.03230 -0.02651 43 16 S 1S 0.57487 -0.13900 -0.09923 0.05081 0.06386 44 1PX -0.13599 -0.02075 -0.06337 -0.10840 0.00651 45 1PY 0.07370 -0.00678 0.12810 -0.07535 0.11863 46 1PZ -0.20550 0.10466 0.20840 0.14435 0.06385 47 1D 0 0.05184 -0.02765 -0.05177 -0.03490 -0.00941 48 1D+1 -0.01466 0.00180 -0.00192 -0.00675 -0.00254 49 1D-1 0.00299 -0.00012 0.01006 0.00017 0.01586 50 1D+2 -0.00667 0.00363 -0.00978 0.00604 -0.01817 51 1D-2 -0.00049 -0.00047 -0.01509 0.01483 -0.01172 52 17 O 1S 0.47677 -0.21016 -0.35819 -0.24814 -0.06454 53 1PX -0.03138 -0.00188 -0.00820 -0.01976 0.00556 54 1PY -0.00261 0.00494 0.03220 -0.01375 0.02037 55 1PZ 0.27571 -0.09669 -0.13308 -0.05801 -0.00457 56 18 H 1S 0.06370 0.05321 0.13145 -0.08101 -0.11105 57 19 H 1S 0.07420 0.03832 0.00240 0.19826 -0.03807 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70601 1 1 C 1S -0.30396 0.20402 -0.19994 -0.18956 -0.19940 2 1PX -0.04545 -0.12795 -0.01364 0.14638 0.07448 3 1PY -0.14224 -0.12136 -0.18579 0.18248 -0.14804 4 1PZ 0.00552 -0.00974 0.01327 0.00666 0.03114 5 2 C 1S -0.30936 -0.14308 -0.11100 0.32578 0.10966 6 1PX 0.13413 -0.09446 0.22512 0.03825 0.24272 7 1PY 0.01747 0.04459 -0.01647 0.17712 0.00783 8 1PZ 0.01981 -0.02020 0.03311 -0.01077 0.05331 9 3 C 1S 0.03926 -0.16140 0.23348 -0.15102 0.17302 10 1PX 0.12419 0.18604 0.04464 -0.16048 -0.14677 11 1PY -0.01202 0.16725 0.06171 0.30384 0.07637 12 1PZ 0.02034 0.01278 -0.01565 -0.05693 0.00943 13 4 C 1S 0.09522 -0.20256 -0.15171 -0.24688 -0.13560 14 1PX -0.15674 0.17949 -0.01729 -0.10863 0.12450 15 1PY -0.02408 -0.10241 0.20913 -0.26032 0.11077 16 1PZ -0.02593 0.03984 -0.03574 0.00278 0.04642 17 5 C 1S 0.35181 -0.09060 -0.01115 0.33029 -0.15381 18 1PX -0.04399 -0.14607 -0.23191 -0.05514 -0.21926 19 1PY 0.00383 -0.06535 0.01932 -0.17903 -0.00434 20 1PZ -0.00776 -0.01798 -0.04311 0.00655 -0.02357 21 6 C 1S 0.15425 0.27744 0.24157 -0.07838 0.20993 22 1PX 0.10782 -0.12862 -0.00820 0.17041 -0.08502 23 1PY -0.17453 0.04810 -0.11571 -0.22934 -0.11945 24 1PZ 0.03360 -0.02524 0.00835 0.04839 0.00200 25 7 H 1S 0.12793 0.19478 -0.03866 0.07550 -0.08698 26 8 H 1S -0.14867 0.12894 -0.12960 -0.11677 -0.17520 27 9 H 1S -0.13637 -0.03093 -0.07227 0.25043 0.03926 28 10 C 1S 0.26719 0.36152 0.00289 0.05392 -0.19463 29 1PX 0.02472 -0.00766 -0.20672 -0.02033 -0.03688 30 1PY 0.02920 0.09684 -0.06644 0.12562 -0.10106 31 1PZ 0.01283 -0.00899 -0.09358 -0.02364 0.12214 32 11 C 1S -0.26756 0.31444 -0.13767 0.06769 0.23354 33 1PX -0.10365 0.08408 0.19903 0.10278 0.03269 34 1PY -0.01934 -0.06458 0.11160 -0.13227 -0.14140 35 1PZ -0.02037 0.02009 -0.01184 0.01814 0.11086 36 12 H 1S 0.15438 -0.00731 -0.02917 0.25347 -0.07624 37 13 H 1S 0.07443 0.17056 0.15005 -0.04173 0.18229 38 14 H 1S -0.10368 0.16865 -0.11287 0.09998 0.15516 39 15 O 1S -0.05564 -0.26159 -0.17263 0.02044 0.22706 40 1PX -0.13415 -0.17681 0.12972 0.05779 0.00505 41 1PY 0.18886 0.14541 -0.27957 -0.01304 0.07399 42 1PZ -0.02174 -0.01923 -0.03769 -0.00464 0.16485 43 16 S 1S -0.23111 0.01713 0.36656 0.12658 -0.27004 44 1PX 0.10930 -0.07922 -0.05862 0.00426 -0.01586 45 1PY 0.01002 -0.18428 0.05597 -0.02312 -0.07829 46 1PZ -0.17824 0.00187 0.13375 0.03990 0.01468 47 1D 0 0.03623 -0.00859 -0.02631 -0.00559 0.00675 48 1D+1 0.01160 -0.00264 -0.00683 -0.00200 -0.00783 49 1D-1 -0.01084 -0.02526 0.01420 0.00082 0.00017 50 1D+2 0.00790 0.02106 -0.01238 -0.00873 0.00270 51 1D-2 -0.01017 0.02357 -0.00515 0.00659 0.01474 52 17 O 1S 0.29074 -0.06046 -0.34082 -0.09739 0.30250 53 1PX 0.02055 -0.02327 -0.01829 0.00442 0.00845 54 1PY 0.00571 -0.03953 0.01440 -0.01008 -0.03452 55 1PZ 0.00464 -0.00240 0.09482 0.03715 -0.17971 56 18 H 1S 0.11730 0.17852 0.01150 0.06193 -0.18254 57 19 H 1S -0.13191 0.16042 -0.07206 0.05886 0.19165 11 12 13 14 15 O O O O O Eigenvalues -- -0.64945 -0.61641 -0.59019 -0.58772 -0.57237 1 1 C 1S -0.05382 0.01540 0.08269 0.14390 -0.08710 2 1PX 0.27347 0.04987 -0.25839 0.06031 0.13687 3 1PY -0.09290 -0.24807 -0.06053 0.10846 0.02857 4 1PZ 0.05771 0.02036 0.00896 0.01675 0.07907 5 2 C 1S -0.01009 -0.07915 -0.10555 -0.12553 0.06183 6 1PX -0.00888 0.17095 0.15388 -0.14300 -0.17822 7 1PY -0.24559 -0.15307 -0.00291 -0.21840 0.17686 8 1PZ 0.03412 0.01524 0.11409 0.02101 0.04530 9 3 C 1S -0.06726 -0.03186 0.10520 0.07969 -0.18462 10 1PX -0.19628 -0.14080 -0.04700 0.17826 0.01993 11 1PY -0.12921 0.14332 0.14390 0.05200 -0.08528 12 1PZ 0.01030 -0.09702 0.15969 0.07026 0.18029 13 4 C 1S -0.07660 -0.01898 -0.00131 -0.19541 0.12559 14 1PX -0.18172 -0.12678 -0.15702 -0.07382 0.06256 15 1PY 0.09918 -0.17466 -0.06604 0.10983 0.01094 16 1PZ -0.04991 0.00055 0.07509 0.06735 0.22012 17 5 C 1S -0.03040 -0.06277 0.06276 0.15422 -0.05225 18 1PX -0.06114 0.15255 0.19181 -0.13942 -0.11595 19 1PY 0.23945 0.17707 -0.07182 -0.09932 0.23151 20 1PZ -0.03579 0.01021 0.08652 0.03090 0.07348 21 6 C 1S -0.03272 0.00291 -0.07427 -0.14133 0.09312 22 1PX 0.24328 0.02481 -0.11825 0.30368 0.07655 23 1PY 0.12535 0.26033 0.12057 0.07618 -0.06932 24 1PZ 0.02820 -0.02183 0.00254 0.06593 0.08575 25 7 H 1S 0.08589 0.06797 0.26526 -0.05126 0.23563 26 8 H 1S -0.21475 -0.09396 0.17994 0.06655 -0.13206 27 9 H 1S -0.16352 -0.14491 -0.06919 -0.21057 0.16620 28 10 C 1S 0.00086 0.08959 0.00284 0.06092 0.05586 29 1PX 0.22513 -0.08764 -0.26071 -0.14829 -0.02621 30 1PY 0.10779 0.25423 0.12565 -0.19251 0.25218 31 1PZ 0.15314 -0.26892 0.39517 0.01105 0.15400 32 11 C 1S 0.02309 0.06458 -0.06713 0.01824 0.00316 33 1PX 0.26122 -0.07555 0.05015 0.19581 -0.11360 34 1PY -0.07667 -0.21663 -0.06306 -0.01900 0.32559 35 1PZ -0.03158 0.11433 0.04955 0.26709 0.34247 36 12 H 1S -0.17128 -0.13565 0.09637 0.14216 -0.19546 37 13 H 1S -0.19252 -0.11049 -0.01935 -0.27633 0.02811 38 14 H 1S 0.06516 0.11505 -0.00442 -0.04911 -0.30577 39 15 O 1S -0.01348 0.06314 0.13099 -0.05640 -0.05277 40 1PX -0.19497 0.38356 0.07858 -0.09928 0.06317 41 1PY 0.28477 -0.10573 0.01562 -0.24670 -0.06111 42 1PZ 0.03853 -0.08490 0.38592 0.03425 0.09929 43 16 S 1S 0.13973 -0.03109 0.13645 -0.06188 0.05865 44 1PX -0.01716 0.12631 0.14286 -0.09252 0.02782 45 1PY -0.27245 0.21294 -0.10533 0.03569 0.09384 46 1PZ -0.05156 0.05890 0.02870 0.16310 0.09613 47 1D 0 0.01173 -0.01149 0.03996 -0.02436 0.01032 48 1D+1 0.00087 -0.00124 -0.01265 -0.01685 -0.02013 49 1D-1 -0.02500 0.01155 0.01899 0.00517 -0.00945 50 1D+2 0.02427 -0.04087 0.00844 -0.00946 0.01161 51 1D-2 0.02974 -0.00830 0.01011 -0.01168 -0.00461 52 17 O 1S -0.16623 0.08473 -0.05879 0.22301 0.06294 53 1PX -0.00803 0.07145 0.10972 -0.02957 0.05308 54 1PY -0.13166 0.12238 -0.10565 0.04099 0.08447 55 1PZ 0.13837 -0.07698 0.11219 -0.25346 -0.04341 56 18 H 1S -0.03604 0.25317 -0.23990 -0.04571 -0.00169 57 19 H 1S 0.01084 0.12472 0.01080 0.19537 0.18366 16 17 18 19 20 O O O O O Eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51514 -0.48780 1 1 C 1S 0.01133 0.00308 -0.05744 -0.00887 -0.03674 2 1PX -0.10681 -0.09903 -0.33923 -0.05880 -0.01259 3 1PY 0.15487 0.26070 -0.00860 -0.11311 0.18090 4 1PZ 0.00673 -0.09736 -0.06907 0.00681 0.16812 5 2 C 1S -0.00310 -0.05619 -0.03450 0.05028 0.01218 6 1PX 0.03152 -0.10454 0.10403 0.21062 -0.09320 7 1PY -0.12987 -0.03908 0.39667 -0.11545 -0.08561 8 1PZ 0.05443 -0.08727 -0.04741 0.04481 0.20507 9 3 C 1S 0.11157 0.03531 -0.01082 -0.04481 -0.01705 10 1PX -0.12686 -0.00145 0.05440 -0.31104 -0.12117 11 1PY -0.15313 -0.27682 -0.01596 0.01558 -0.08994 12 1PZ 0.04628 -0.08451 -0.03128 -0.05771 0.21237 13 4 C 1S -0.02536 0.04750 0.02969 0.00665 0.00639 14 1PX -0.07631 -0.00592 -0.36418 -0.08642 -0.18958 15 1PY 0.19416 0.26572 0.01733 -0.07994 0.05572 16 1PZ 0.14655 -0.15150 -0.04924 0.02774 0.05455 17 5 C 1S -0.00389 0.00899 0.05985 0.02163 -0.04176 18 1PX -0.02828 -0.13749 0.10252 0.23817 0.04758 19 1PY -0.18027 -0.01879 0.37317 -0.18008 0.09675 20 1PZ 0.11599 -0.10389 -0.01169 0.07998 0.12134 21 6 C 1S -0.05469 -0.03969 0.01137 -0.04071 -0.00539 22 1PX -0.15707 0.03232 0.04982 -0.26227 -0.17612 23 1PY -0.15751 -0.25594 0.00774 0.07460 -0.17777 24 1PZ 0.04940 -0.03147 0.00448 -0.03534 0.13973 25 7 H 1S -0.09795 0.15153 -0.14010 0.00209 0.17254 26 8 H 1S 0.12032 0.15849 0.19674 -0.00260 0.02226 27 9 H 1S -0.10128 -0.03762 0.26633 -0.07175 -0.06896 28 10 C 1S -0.02995 0.02619 -0.01930 -0.03003 0.03379 29 1PX 0.19022 -0.03180 0.06852 0.19707 0.03967 30 1PY -0.00633 0.34801 -0.14680 0.13063 0.09429 31 1PZ -0.12067 -0.12846 -0.09709 -0.06227 0.21052 32 11 C 1S -0.00059 0.02615 -0.03039 -0.03387 -0.01462 33 1PX 0.00861 0.20627 0.25905 0.17389 0.07523 34 1PY -0.12259 -0.00710 -0.14177 0.33969 -0.29175 35 1PZ 0.43092 -0.12771 0.16196 0.09814 -0.18132 36 12 H 1S 0.13517 0.00536 -0.23205 0.15344 -0.07867 37 13 H 1S 0.12487 0.06803 -0.02730 0.10859 0.18027 38 14 H 1S -0.05409 0.06496 0.02333 -0.25388 0.24123 39 15 O 1S -0.02696 0.13603 -0.01924 -0.06040 -0.14741 40 1PX 0.03653 0.36469 -0.12690 -0.12697 -0.10510 41 1PY 0.22168 0.09974 -0.01966 0.00658 -0.19956 42 1PZ -0.20616 0.19985 -0.07596 -0.06877 -0.22108 43 16 S 1S 0.03969 0.02808 0.02121 0.04187 -0.00751 44 1PX 0.23775 -0.01205 -0.02529 -0.27361 -0.11922 45 1PY 0.04560 -0.13384 -0.10281 -0.12490 0.22772 46 1PZ -0.11317 0.13520 0.06322 0.14853 0.03724 47 1D 0 0.04049 -0.03161 -0.01527 -0.04633 -0.04467 48 1D+1 -0.02350 0.00643 -0.00739 0.01900 0.03089 49 1D-1 -0.04099 0.02020 -0.00086 -0.00577 -0.02729 50 1D+2 -0.00522 -0.00467 -0.00792 0.01647 -0.03127 51 1D-2 -0.00396 0.03984 -0.00214 0.01108 -0.01695 52 17 O 1S -0.14520 0.12459 0.05677 0.13646 0.04454 53 1PX 0.20364 -0.01582 -0.00626 -0.25552 -0.17064 54 1PY 0.07120 -0.11801 -0.07592 -0.07635 0.30067 55 1PZ 0.24517 -0.20517 -0.09647 -0.26271 -0.11639 56 18 H 1S 0.08351 0.18754 0.02458 0.09072 -0.09144 57 19 H 1S 0.30536 -0.05991 0.12675 0.01881 -0.09867 21 22 23 24 25 O O O O O Eigenvalues -- -0.47459 -0.46803 -0.45089 -0.44569 -0.40966 1 1 C 1S -0.03192 0.00637 -0.00456 0.00436 0.00006 2 1PX 0.26933 -0.13503 0.03464 -0.20361 0.00269 3 1PY 0.03379 0.01458 0.30120 0.15480 0.03947 4 1PZ -0.22432 -0.31789 -0.02030 -0.03067 0.14676 5 2 C 1S 0.04155 -0.01934 -0.00739 0.00504 0.00358 6 1PX -0.14872 0.18919 -0.04353 0.21629 -0.02505 7 1PY -0.11629 -0.03434 -0.27595 -0.15398 -0.02479 8 1PZ -0.24628 -0.20410 -0.00430 0.07722 0.03253 9 3 C 1S -0.04700 0.01123 -0.00520 -0.00800 -0.00015 10 1PX 0.09706 -0.12358 0.00492 -0.23356 0.05370 11 1PY -0.05395 -0.00150 0.24379 0.16666 0.06799 12 1PZ -0.15220 -0.16545 -0.06104 -0.02799 -0.09725 13 4 C 1S 0.03738 -0.03131 0.00383 0.00330 -0.00304 14 1PX -0.13673 0.06074 -0.08369 0.15849 -0.04152 15 1PY -0.06207 0.00238 -0.24985 -0.16745 -0.06967 16 1PZ -0.18408 -0.15791 0.05271 0.01543 -0.05095 17 5 C 1S -0.04118 0.02065 -0.01012 0.00510 0.02296 18 1PX 0.25924 -0.07948 0.03927 -0.16567 0.05779 19 1PY -0.01063 0.02223 0.27568 0.14792 0.05380 20 1PZ -0.18989 -0.27435 0.02727 -0.05862 0.09594 21 6 C 1S 0.01660 -0.02117 0.00144 -0.01028 -0.00236 22 1PX -0.23355 0.17828 -0.05775 0.16928 -0.06877 23 1PY -0.10796 -0.06147 -0.29823 -0.16095 -0.00627 24 1PZ -0.29216 -0.26597 0.04691 0.04042 0.16267 25 7 H 1S 0.05388 0.14628 -0.09939 -0.00037 -0.16341 26 8 H 1S -0.16555 0.15305 0.08046 0.21451 -0.01150 27 9 H 1S -0.03831 -0.03077 -0.23347 -0.14833 -0.02521 28 10 C 1S 0.06958 -0.04675 0.03256 -0.01071 -0.00484 29 1PX -0.01887 0.01838 -0.13499 0.11637 -0.00356 30 1PY -0.06467 0.11040 -0.10193 -0.00654 -0.10402 31 1PZ 0.10570 0.21383 -0.12680 0.06002 -0.16497 32 11 C 1S -0.05459 0.04814 -0.01774 0.07797 0.05630 33 1PX 0.06035 -0.03719 -0.11432 -0.13424 0.17679 34 1PY -0.09894 0.04261 0.03612 0.18242 0.14161 35 1PZ 0.11321 0.12745 0.09809 -0.16007 -0.09709 36 12 H 1S -0.01503 -0.03273 -0.23138 -0.13883 -0.02477 37 13 H 1S 0.23239 -0.08453 0.18042 -0.04810 0.04077 38 14 H 1S 0.00201 -0.05186 -0.07951 -0.03733 -0.03532 39 15 O 1S -0.06509 -0.05617 0.08615 -0.06939 0.04298 40 1PX -0.20551 -0.04204 -0.00918 -0.13928 -0.07776 41 1PY -0.19481 0.05044 -0.06488 -0.03389 0.19495 42 1PZ 0.07171 -0.01276 0.19466 -0.18941 0.44438 43 16 S 1S 0.11088 -0.08453 -0.09925 0.11583 0.04820 44 1PX 0.17676 -0.15177 -0.11432 0.15314 0.00097 45 1PY 0.00039 0.20645 -0.06110 -0.02257 -0.05053 46 1PZ 0.13565 -0.09743 -0.11317 0.11757 0.05930 47 1D 0 -0.01535 0.03496 0.07186 -0.07297 0.01348 48 1D+1 -0.05752 0.03665 0.04237 -0.08127 -0.03581 49 1D-1 0.01312 -0.08360 0.05172 0.00767 -0.17111 50 1D+2 0.00035 0.00945 -0.00054 0.01301 0.07035 51 1D-2 -0.02365 0.01100 -0.01912 -0.00451 0.08092 52 17 O 1S 0.06536 -0.05882 -0.06773 0.06854 0.01249 53 1PX 0.32792 -0.26691 -0.29478 0.48165 0.16417 54 1PY -0.00457 0.41251 -0.23187 -0.03212 0.65663 55 1PZ -0.11277 0.15895 0.19340 -0.20869 0.02757 56 18 H 1S -0.05640 -0.13589 0.05792 -0.04214 0.10994 57 19 H 1S 0.07229 0.11254 0.05315 -0.11184 -0.05595 26 27 28 29 30 O O O O V Eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 0.00405 1 1 C 1S 0.01533 0.00117 -0.00075 -0.00014 -0.00024 2 1PX 0.09860 0.04882 0.06443 0.03326 0.00656 3 1PY 0.05102 -0.02497 -0.04017 -0.00705 -0.00249 4 1PZ -0.02589 -0.29292 -0.42315 -0.11336 -0.03814 5 2 C 1S -0.01552 -0.00020 0.00340 -0.01318 0.00116 6 1PX -0.10805 0.09056 0.00046 -0.02032 0.07717 7 1PY -0.03309 -0.05392 0.00474 -0.00451 -0.04425 8 1PZ 0.02807 -0.55292 0.04300 -0.06119 -0.46126 9 3 C 1S 0.07187 0.00917 0.00265 -0.01923 0.00107 10 1PX 0.20270 0.04914 -0.08404 -0.00573 -0.08277 11 1PY 0.19672 -0.01840 0.04435 0.01641 0.05123 12 1PZ 0.10163 -0.24567 0.48675 0.07996 0.51355 13 4 C 1S -0.00617 0.00270 0.00336 -0.02588 0.00153 14 1PX -0.06084 -0.02701 -0.06004 -0.10854 0.01657 15 1PY -0.11489 0.01987 0.03660 0.03263 -0.01115 16 1PZ -0.00670 0.25485 0.47437 0.08440 -0.07244 17 5 C 1S 0.03087 -0.00527 -0.00606 0.03496 0.00179 18 1PX 0.11888 -0.10246 -0.01871 0.05428 0.07730 19 1PY 0.07089 0.04966 0.00220 0.02630 -0.03846 20 1PZ -0.06752 0.55946 0.03036 0.10126 -0.44479 21 6 C 1S 0.00593 0.00204 0.00236 -0.01215 0.00107 22 1PX -0.03918 -0.03913 0.07768 -0.03476 -0.08362 23 1PY -0.04126 0.02348 -0.03883 0.00304 0.04616 24 1PZ -0.09584 0.27782 -0.41930 -0.03820 0.51428 25 7 H 1S -0.02142 0.05505 -0.13176 0.05847 -0.06202 26 8 H 1S -0.04599 0.00122 0.00378 -0.01302 0.00062 27 9 H 1S -0.04333 -0.00075 0.00096 -0.00288 0.00038 28 10 C 1S -0.00102 -0.00156 0.00695 -0.02297 0.01002 29 1PX -0.14813 -0.00919 0.05276 -0.11533 0.02177 30 1PY -0.17802 -0.00299 -0.03781 0.08571 -0.01100 31 1PZ 0.13822 0.09475 -0.15376 -0.01149 -0.00595 32 11 C 1S 0.03107 -0.01541 -0.01695 0.12832 0.01440 33 1PX 0.14529 -0.03404 -0.02741 0.32345 0.02987 34 1PY 0.13346 -0.04038 -0.03904 0.19113 0.02365 35 1PZ -0.01032 -0.06766 -0.12071 -0.10311 -0.00747 36 12 H 1S -0.04748 -0.00322 -0.00292 0.00869 0.00041 37 13 H 1S 0.06424 -0.00330 -0.00483 0.02358 0.00006 38 14 H 1S -0.07885 0.04593 0.07264 -0.02247 -0.00360 39 15 O 1S 0.01705 -0.01642 0.00783 0.06174 -0.00486 40 1PX 0.40853 0.01579 -0.03148 0.09081 0.01614 41 1PY 0.48339 0.05355 0.02433 -0.14344 -0.01806 42 1PZ -0.41201 -0.05382 0.13898 -0.14518 -0.00437 43 16 S 1S 0.09207 0.07615 0.07297 -0.39559 -0.02810 44 1PX 0.02046 0.04085 0.04107 -0.42219 0.05060 45 1PY -0.06581 -0.00561 -0.05859 0.04953 0.00160 46 1PZ 0.02988 0.03708 0.04724 -0.23819 0.03846 47 1D 0 -0.08853 -0.02804 -0.00680 0.03500 0.02195 48 1D+1 0.03606 0.02728 0.02526 -0.18463 0.00369 49 1D-1 -0.07245 -0.00591 -0.02278 0.01698 -0.00025 50 1D+2 -0.00480 -0.00139 0.01440 -0.02505 0.00065 51 1D-2 0.06174 -0.00158 0.00704 0.05808 0.00420 52 17 O 1S 0.02335 0.00978 0.00887 -0.03847 0.01315 53 1PX -0.06091 -0.05412 -0.05396 0.43913 -0.02350 54 1PY 0.08893 0.01709 0.09518 -0.03717 -0.00343 55 1PZ -0.17599 -0.07785 -0.04296 0.24049 0.03938 56 18 H 1S -0.21838 -0.08678 0.14814 -0.00794 0.07371 57 19 H 1S -0.00475 -0.06604 -0.11840 -0.02968 0.00791 31 32 33 34 35 V V V V V Eigenvalues -- 0.00551 0.01028 0.02678 0.04946 0.09008 1 1 C 1S 0.00229 -0.00464 -0.00394 0.00343 -0.00272 2 1PX -0.08482 -0.00603 -0.02714 0.01282 0.06575 3 1PY 0.04952 -0.00005 0.01134 -0.00637 -0.03665 4 1PZ 0.53052 0.01069 0.14305 -0.06230 -0.41105 5 2 C 1S -0.00704 0.01643 0.02352 -0.00003 0.00040 6 1PX 0.04752 0.01928 0.03781 -0.00615 -0.06591 7 1PY -0.02859 -0.00501 -0.01617 0.00567 0.03684 8 1PZ -0.33191 -0.01820 -0.05253 0.04503 0.38883 9 3 C 1S 0.00434 0.02046 -0.01719 0.03487 -0.00850 10 1PX 0.03559 0.02321 0.01491 0.02960 0.05438 11 1PY -0.02287 0.00310 0.00060 -0.00366 -0.03245 12 1PZ -0.21493 0.01412 -0.07706 0.00078 -0.37390 13 4 C 1S 0.00090 -0.06290 0.00180 0.00782 0.00219 14 1PX -0.10082 -0.06206 0.01243 -0.00049 -0.06490 15 1PY 0.05388 0.00625 0.00167 -0.03552 0.04438 16 1PZ 0.55758 0.00081 0.13376 -0.03688 0.39055 17 5 C 1S -0.00982 0.00555 0.02768 -0.03286 0.00096 18 1PX 0.04299 0.00997 0.03400 -0.03361 0.06843 19 1PY -0.03506 0.00766 0.02000 -0.02393 -0.03173 20 1PZ -0.32930 -0.02029 -0.00048 -0.00758 -0.39546 21 6 C 1S 0.00047 -0.00403 -0.00270 0.00773 0.00112 22 1PX 0.03354 -0.00780 0.01746 0.00113 -0.06874 23 1PY -0.01913 0.00419 -0.01028 -0.00148 0.03972 24 1PZ -0.19517 0.00870 -0.11523 0.04671 0.41507 25 7 H 1S 0.03064 -0.07761 0.00252 0.00190 0.05341 26 8 H 1S -0.00189 0.00294 0.00592 0.00042 0.00048 27 9 H 1S 0.00141 0.00324 -0.00172 0.00247 -0.00252 28 10 C 1S -0.02107 0.06278 0.07729 0.01024 -0.00512 29 1PX -0.04748 0.19515 0.16037 0.05471 -0.01825 30 1PY 0.02975 -0.11452 -0.09688 -0.00584 0.00357 31 1PZ -0.00777 0.06616 0.06281 0.00668 -0.02487 32 11 C 1S -0.04192 -0.02142 0.14874 -0.17883 0.02381 33 1PX -0.07313 -0.08240 0.28117 -0.28661 0.03621 34 1PY -0.05229 -0.06305 0.18582 -0.21424 0.03536 35 1PZ 0.01153 0.02054 -0.12873 0.09914 0.00253 36 12 H 1S 0.00094 -0.00210 -0.00057 -0.00740 0.00442 37 13 H 1S -0.00142 0.00238 0.00689 -0.00943 0.00001 38 14 H 1S 0.04237 0.05048 0.06542 -0.00135 0.05834 39 15 O 1S 0.02738 -0.19549 -0.09607 -0.02887 0.00365 40 1PX -0.01065 0.08533 0.06154 0.09905 -0.02601 41 1PY 0.00709 0.31160 -0.01424 0.09024 0.00875 42 1PZ -0.01833 0.31352 -0.01015 -0.08210 -0.00249 43 16 S 1S 0.04848 0.15606 -0.21166 0.01734 -0.00636 44 1PX -0.13028 -0.35279 0.34449 -0.44863 0.03243 45 1PY -0.10330 0.61428 0.26939 -0.26596 0.03803 46 1PZ -0.07126 -0.02052 0.47061 0.53149 -0.00236 47 1D 0 -0.04023 0.00048 0.24784 0.31392 -0.00642 48 1D+1 -0.01369 -0.02237 0.02935 0.00541 -0.00504 49 1D-1 -0.00419 0.04481 -0.01458 -0.04490 -0.00868 50 1D+2 -0.02193 0.07889 0.05851 -0.07619 0.01679 51 1D-2 -0.01806 0.10467 0.08842 -0.08300 0.01958 52 17 O 1S -0.02198 -0.03521 0.14035 0.13223 0.00007 53 1PX 0.04838 0.15229 -0.13751 0.16224 -0.01351 54 1PY 0.04932 -0.26848 -0.13899 0.07378 -0.01523 55 1PZ -0.06199 -0.15915 0.35177 0.24800 0.00156 56 18 H 1S -0.03252 0.01186 -0.02479 -0.03103 -0.06625 57 19 H 1S -0.08355 0.01197 -0.06771 -0.07369 -0.07670 36 37 38 39 40 V V V V V Eigenvalues -- 0.11163 0.12330 0.13721 0.16167 0.17055 1 1 C 1S -0.01196 0.07688 0.01260 -0.08195 -0.01226 2 1PX -0.00219 0.13323 0.05153 -0.01198 0.21922 3 1PY -0.04246 0.08258 0.16555 0.23781 0.00722 4 1PZ -0.01040 0.01430 -0.00974 -0.02204 0.03760 5 2 C 1S 0.11151 0.02024 -0.08136 0.02053 0.00745 6 1PX 0.13672 0.19979 -0.02491 -0.01493 0.32444 7 1PY -0.07660 0.03067 0.11991 0.17294 -0.05875 8 1PZ 0.04739 0.02912 -0.01025 -0.02087 0.05293 9 3 C 1S -0.03713 0.14611 0.19064 -0.32156 -0.27651 10 1PX 0.08675 0.39264 0.18539 -0.26311 0.04786 11 1PY -0.14502 0.20511 0.29521 0.31436 -0.22464 12 1PZ -0.00499 0.04509 -0.01079 -0.06859 0.04555 13 4 C 1S -0.00242 0.13282 -0.25406 0.33313 -0.29920 14 1PX 0.11092 0.39203 -0.24499 0.20959 0.11031 15 1PY -0.15778 -0.04524 0.30198 0.34897 0.23302 16 1PZ 0.05396 0.06535 -0.06205 -0.01221 -0.02656 17 5 C 1S -0.00196 0.04426 0.11846 -0.01316 0.01748 18 1PX 0.03499 0.21330 0.03183 -0.02969 0.40077 19 1PY -0.02413 0.03639 0.16019 0.16493 0.12040 20 1PZ -0.00653 0.03311 -0.01300 -0.01233 0.06385 21 6 C 1S 0.01097 0.07190 -0.03402 0.07911 -0.00006 22 1PX 0.03520 0.12869 -0.09096 -0.03881 0.27350 23 1PY -0.04165 -0.02925 0.16667 0.23958 -0.01805 24 1PZ 0.02182 0.02301 -0.02748 -0.03178 0.04291 25 7 H 1S 0.11913 -0.03523 0.00194 -0.08214 0.04734 26 8 H 1S 0.04966 0.04747 -0.06112 -0.05965 0.24846 27 9 H 1S 0.02876 -0.05689 -0.07946 -0.23631 0.08783 28 10 C 1S 0.20839 -0.26237 -0.11217 0.17942 0.05416 29 1PX 0.46535 0.22405 0.39092 -0.04949 -0.18630 30 1PY -0.34452 0.36830 0.16017 -0.13917 -0.12226 31 1PZ 0.17125 -0.02760 0.04826 0.04632 -0.04107 32 11 C 1S -0.04758 -0.15853 0.12969 -0.11662 0.00162 33 1PX 0.10288 0.28253 -0.31878 0.12250 -0.14086 34 1PY -0.07762 -0.21020 0.25448 -0.06685 0.14821 35 1PZ 0.02746 0.11575 -0.10961 0.12358 0.06915 36 12 H 1S -0.04400 -0.03190 0.09231 0.22787 0.07199 37 13 H 1S -0.00510 0.06116 0.07501 0.04645 0.25476 38 14 H 1S -0.07507 -0.03011 0.11416 0.09968 0.18486 39 15 O 1S -0.11414 0.00403 -0.03709 -0.01924 0.02168 40 1PX 0.42226 -0.12120 0.08099 0.07695 0.00196 41 1PY -0.23378 -0.00209 -0.10948 0.00084 0.04032 42 1PZ 0.15896 -0.00876 0.03359 0.03074 -0.02155 43 16 S 1S -0.06132 0.01375 -0.02301 0.00241 0.00773 44 1PX -0.00255 -0.02048 0.03829 -0.03064 -0.01087 45 1PY -0.21534 0.05884 -0.09880 -0.01661 -0.01881 46 1PZ -0.16302 -0.00975 -0.02255 -0.02074 0.00831 47 1D 0 -0.08472 0.00314 -0.01757 0.00180 0.01061 48 1D+1 -0.05078 -0.01927 -0.00146 -0.01615 0.04298 49 1D-1 0.15509 -0.01978 0.11120 0.03139 -0.03480 50 1D+2 -0.18529 -0.02242 -0.00608 -0.07865 0.07607 51 1D-2 -0.03944 -0.00468 -0.08040 -0.01987 -0.05410 52 17 O 1S -0.02709 -0.00562 -0.00028 -0.00542 0.00038 53 1PX -0.00644 0.00141 -0.00831 0.00550 0.01527 54 1PY 0.10403 -0.01980 0.05522 0.01340 -0.00140 55 1PZ -0.02389 -0.01713 0.01068 -0.01049 -0.00189 56 18 H 1S 0.02386 -0.01120 -0.02065 -0.03710 0.00492 57 19 H 1S -0.00943 -0.07400 0.09773 -0.06657 -0.04684 41 42 43 44 45 V V V V V Eigenvalues -- 0.17444 0.17827 0.18008 0.18554 0.19297 1 1 C 1S -0.07610 0.18710 0.04852 -0.18026 -0.03703 2 1PX 0.16262 0.22085 0.03169 -0.28411 -0.00293 3 1PY 0.49716 -0.12575 -0.00611 -0.13501 0.00048 4 1PZ -0.01978 0.04403 0.01061 -0.03309 -0.01345 5 2 C 1S -0.05098 0.05471 0.11264 0.35593 0.02608 6 1PX 0.30869 0.34807 0.21334 -0.02361 0.01557 7 1PY 0.13504 -0.00903 -0.08931 -0.31196 -0.03997 8 1PZ 0.03832 0.06311 0.03331 0.02255 0.04321 9 3 C 1S 0.03228 -0.32792 -0.11912 -0.17294 -0.00611 10 1PX 0.08130 0.22387 0.22877 0.21947 0.04710 11 1PY -0.30558 0.13150 -0.05541 -0.07759 -0.08486 12 1PZ 0.03962 0.01074 0.07086 0.04820 -0.08348 13 4 C 1S -0.07547 0.29647 0.10478 -0.13071 -0.06437 14 1PX -0.05696 -0.27204 -0.15778 0.22788 0.01101 15 1PY -0.27568 0.13143 -0.10923 0.12843 -0.00908 16 1PZ 0.03709 -0.01071 -0.09452 0.04497 0.03941 17 5 C 1S -0.00189 -0.14178 0.02739 0.34232 0.03812 18 1PX -0.21957 -0.21188 -0.32000 -0.07881 0.00766 19 1PY 0.04352 -0.13431 0.00204 0.31541 0.03160 20 1PZ -0.04878 -0.03947 -0.02145 -0.05085 -0.01373 21 6 C 1S 0.10773 -0.14214 -0.12406 -0.17582 -0.01801 22 1PX -0.11833 -0.03599 -0.22561 -0.30314 -0.01281 23 1PY 0.44968 -0.18093 0.02144 0.09935 0.03709 24 1PZ -0.05709 0.01763 -0.05027 -0.05523 -0.00014 25 7 H 1S 0.08680 -0.10557 -0.02547 0.03366 -0.56606 26 8 H 1S -0.00942 0.12470 -0.00562 -0.05994 0.02440 27 9 H 1S -0.08173 -0.00245 0.01822 0.02251 0.03080 28 10 C 1S -0.04369 0.07952 -0.01508 -0.01229 0.06508 29 1PX -0.08240 -0.00347 -0.00262 -0.05207 -0.15860 30 1PY -0.04922 0.06937 0.05143 0.03380 0.18506 31 1PZ -0.03706 -0.01592 -0.00308 -0.07805 0.58019 32 11 C 1S 0.04705 -0.07299 0.02201 -0.03715 0.03640 33 1PX 0.01511 -0.01547 -0.00403 0.00162 -0.01103 34 1PY -0.10088 -0.01951 0.20998 -0.08525 -0.00989 35 1PZ -0.12196 -0.28219 0.42801 -0.12056 -0.02885 36 12 H 1S 0.08392 0.00327 -0.00702 0.05332 0.00279 37 13 H 1S 0.08041 -0.02341 -0.08563 -0.05741 0.02536 38 14 H 1S -0.20459 -0.10634 0.40447 -0.10059 -0.04883 39 15 O 1S 0.01398 0.00095 0.00848 0.01575 -0.00829 40 1PX -0.03246 0.00008 -0.00390 -0.02923 0.01796 41 1PY 0.01511 -0.00383 0.00033 0.01873 0.00815 42 1PZ -0.01661 0.00167 -0.00582 -0.01001 -0.05404 43 16 S 1S 0.00011 -0.00726 0.00714 0.00270 -0.00364 44 1PX 0.00204 -0.00549 0.02293 -0.02219 0.00909 45 1PY 0.02255 0.00270 -0.00951 0.00713 -0.01402 46 1PZ 0.01778 0.01748 -0.03495 0.01387 0.01722 47 1D 0 -0.00065 0.00526 -0.01227 0.01052 -0.00139 48 1D+1 0.04152 0.09339 -0.18427 0.14821 -0.06204 49 1D-1 -0.06132 0.03885 -0.04908 -0.02822 0.12711 50 1D+2 0.03122 0.00134 0.01974 0.04199 -0.12997 51 1D-2 0.05880 0.00457 -0.01568 -0.04638 -0.01659 52 17 O 1S 0.00419 0.00520 -0.00935 0.00257 0.00536 53 1PX 0.00727 0.02183 -0.04634 0.03900 -0.01589 54 1PY -0.02153 0.00943 -0.00690 -0.00596 0.02940 55 1PZ 0.00677 0.01089 -0.01841 0.00312 0.01402 56 18 H 1S 0.03628 -0.10245 -0.00667 -0.05948 0.44389 57 19 H 1S 0.07795 0.34544 -0.42482 0.13527 -0.00064 46 47 48 49 50 V V V V V Eigenvalues -- 0.20042 0.20221 0.20677 0.20926 0.21088 1 1 C 1S -0.39707 0.05184 0.17973 -0.15554 -0.06725 2 1PX -0.10785 -0.02485 -0.02506 0.05950 0.05352 3 1PY 0.07294 0.01550 0.10294 -0.00423 -0.05580 4 1PZ -0.02127 -0.00773 -0.01362 0.01023 0.01412 5 2 C 1S 0.30413 0.06447 -0.10951 -0.27147 0.07535 6 1PX -0.10406 0.01491 0.05939 -0.10444 -0.02057 7 1PY -0.07374 0.08528 0.09057 -0.33391 0.05993 8 1PZ -0.01325 0.00157 -0.00060 0.01588 -0.00898 9 3 C 1S -0.00563 -0.02190 0.07096 0.09690 -0.01371 10 1PX 0.15134 0.03200 -0.11737 -0.02936 0.03825 11 1PY -0.07247 0.05073 -0.13287 0.11295 0.03584 12 1PZ 0.03652 -0.02399 0.00167 -0.01691 0.00224 13 4 C 1S 0.00949 0.06809 -0.04860 0.11844 -0.00503 14 1PX -0.13113 0.00170 0.11420 -0.00871 -0.12604 15 1PY -0.09516 -0.01762 -0.10963 -0.14837 0.07092 16 1PZ -0.01246 0.01409 0.02659 0.01304 -0.04316 17 5 C 1S -0.25835 0.00178 0.18375 -0.25822 -0.06574 18 1PX 0.14619 -0.00004 -0.01463 -0.14417 0.02383 19 1PY -0.13063 -0.06866 -0.10964 0.22369 -0.02549 20 1PZ 0.03840 0.00380 0.00832 -0.04200 0.01017 21 6 C 1S 0.45537 0.07093 -0.06184 -0.05603 0.04952 22 1PX 0.06876 -0.04582 -0.02528 0.05110 0.00853 23 1PY 0.05102 -0.06275 0.03270 0.09658 -0.03945 24 1PZ 0.00366 -0.00127 -0.00700 -0.00083 0.00357 25 7 H 1S -0.12401 0.28386 -0.22048 0.00692 -0.11283 26 8 H 1S 0.19775 -0.06490 -0.20264 0.15929 0.11921 27 9 H 1S -0.17567 -0.13727 0.01515 0.48458 -0.10684 28 10 C 1S 0.10359 -0.36243 0.26094 -0.04350 0.09843 29 1PX 0.01172 -0.03609 -0.02133 0.05881 0.07281 30 1PY 0.14830 -0.24975 0.14433 0.02052 0.06888 31 1PZ -0.05232 0.18673 -0.07669 0.00894 0.04809 32 11 C 1S -0.12955 -0.19665 -0.12736 -0.09206 0.36010 33 1PX -0.00404 0.05995 0.12116 0.10881 -0.02143 34 1PY 0.15893 0.15398 0.15039 0.05758 -0.13841 35 1PZ -0.04191 -0.01576 0.02994 0.01890 0.15051 36 12 H 1S 0.06501 -0.07358 -0.24772 0.40279 0.03723 37 13 H 1S -0.27988 -0.12252 0.05183 0.12040 -0.05284 38 14 H 1S 0.18533 0.24656 0.21210 0.09256 -0.27019 39 15 O 1S 0.00694 -0.00503 -0.00172 -0.00835 0.00183 40 1PX -0.00824 0.01355 0.01161 0.00009 0.05343 41 1PY 0.00380 0.00594 0.03112 0.00094 -0.11370 42 1PZ 0.00114 -0.02872 0.02968 0.01193 0.02257 43 16 S 1S -0.00291 -0.02069 -0.01506 -0.01205 -0.03712 44 1PX 0.00192 -0.04264 -0.03359 -0.01955 -0.02039 45 1PY -0.00576 0.00416 0.01523 0.01462 -0.00239 46 1PZ -0.00383 -0.00942 -0.02727 -0.01590 -0.04620 47 1D 0 0.00941 -0.01349 0.01945 -0.00196 -0.11662 48 1D+1 -0.00221 0.38066 0.41387 0.23721 0.59597 49 1D-1 0.07890 -0.12812 0.29069 0.06993 -0.29477 50 1D+2 0.03579 0.12711 0.03622 0.00806 0.07754 51 1D-2 -0.06725 -0.18065 -0.33823 -0.13936 -0.05005 52 17 O 1S -0.00114 -0.00041 -0.00367 -0.00179 0.00416 53 1PX 0.00069 0.09331 0.09319 0.05291 0.11290 54 1PY 0.02212 -0.02775 0.06354 0.01271 -0.06122 55 1PZ -0.00217 0.00762 0.00204 0.00276 0.03290 56 18 H 1S -0.15670 0.48090 -0.27245 0.01148 -0.05270 57 19 H 1S 0.13994 0.15381 0.06747 0.03902 -0.36019 51 52 53 54 55 V V V V V Eigenvalues -- 0.21696 0.22032 0.22254 0.22631 0.22877 1 1 C 1S -0.06355 -0.21771 0.28714 0.04843 0.00417 2 1PX 0.10391 0.01246 -0.31065 0.33230 -0.00335 3 1PY -0.07440 -0.24080 -0.02757 -0.20434 -0.00918 4 1PZ 0.02514 0.02492 -0.04878 0.07291 0.00085 5 2 C 1S 0.05702 0.22139 0.19279 -0.04461 0.01996 6 1PX -0.00727 -0.20003 0.06727 -0.04580 0.00346 7 1PY 0.06483 0.14195 0.11287 0.33110 0.01207 8 1PZ -0.01098 -0.04718 -0.00010 -0.03835 -0.00291 9 3 C 1S -0.03299 0.08563 0.01165 0.17383 0.00892 10 1PX 0.02234 0.01751 0.10184 -0.13447 0.01620 11 1PY 0.01997 -0.00233 -0.14115 -0.13564 -0.02174 12 1PZ 0.01247 0.00327 0.03012 -0.01071 0.01332 13 4 C 1S 0.01065 0.07255 -0.04653 -0.13594 -0.02995 14 1PX -0.04870 -0.04645 -0.07601 0.15380 0.00475 15 1PY 0.04074 -0.12981 -0.13916 -0.14767 -0.01250 16 1PZ -0.01742 0.00466 -0.00080 0.04293 -0.01493 17 5 C 1S -0.01509 0.01529 -0.33765 0.02244 0.00376 18 1PX -0.01252 -0.18880 0.03410 -0.04648 0.00562 19 1PY 0.02548 -0.10285 0.24128 0.33862 0.01648 20 1PZ -0.00340 -0.02151 -0.01456 -0.03911 0.00465 21 6 C 1S 0.01181 -0.34649 -0.07641 -0.09009 -0.00457 22 1PX -0.06392 0.25417 0.23261 -0.27803 -0.00350 23 1PY -0.04554 0.25060 -0.15940 -0.22674 -0.00903 24 1PZ -0.00674 0.01969 0.05252 -0.02455 -0.00113 25 7 H 1S 0.17256 0.01311 -0.01943 -0.05315 0.04605 26 8 H 1S 0.15979 0.24872 -0.42553 0.29460 -0.00155 27 9 H 1S -0.10440 -0.28701 -0.21120 -0.23820 -0.02430 28 10 C 1S -0.17449 -0.02477 0.01039 0.07779 -0.05091 29 1PX -0.08645 0.02296 -0.01787 0.00044 -0.03433 30 1PY -0.08790 0.02486 0.03278 0.03152 0.00823 31 1PZ -0.06088 -0.00438 -0.00399 -0.01036 -0.04857 32 11 C 1S 0.23625 -0.06985 0.02293 -0.11264 -0.06623 33 1PX 0.05108 0.03911 0.00172 0.02962 -0.04614 34 1PY -0.10188 0.04073 0.01250 0.04846 0.09765 35 1PZ 0.05315 -0.00046 0.00242 -0.03039 0.06712 36 12 H 1S 0.04435 -0.09337 0.42877 0.26119 0.00603 37 13 H 1S -0.07919 0.53282 0.13678 -0.23577 -0.00336 38 14 H 1S -0.19934 0.07242 -0.02053 0.07869 0.12345 39 15 O 1S -0.00385 -0.00051 0.00520 -0.00185 0.01118 40 1PX -0.08837 -0.00521 -0.00563 0.00965 -0.09873 41 1PY 0.15439 -0.00109 0.00499 -0.00406 -0.00214 42 1PZ -0.02223 0.00165 -0.00913 0.01498 -0.01528 43 16 S 1S 0.02439 -0.00222 -0.00122 -0.00188 0.01074 44 1PX 0.01678 -0.00306 0.00229 -0.00423 -0.00177 45 1PY 0.04590 0.00501 -0.00179 0.00529 -0.02208 46 1PZ 0.02594 -0.00384 -0.00017 -0.00221 0.00257 47 1D 0 0.12674 -0.00049 0.00639 -0.01228 0.02840 48 1D+1 0.01225 0.00959 0.01414 -0.03407 0.36752 49 1D-1 0.74791 -0.01619 0.07140 -0.11123 0.23846 50 1D+2 0.07285 -0.00058 0.07397 -0.08195 -0.49369 51 1D-2 -0.20001 -0.03481 -0.01667 -0.05710 0.70666 52 17 O 1S -0.00225 -0.00104 0.00021 -0.00049 -0.00033 53 1PX -0.00005 0.00347 0.00162 -0.00313 0.06053 54 1PY 0.13162 -0.00284 0.01389 -0.01865 0.04000 55 1PZ -0.01298 -0.00170 0.00102 -0.00142 0.00143 56 18 H 1S 0.09685 0.00493 -0.01153 -0.05910 -0.00066 57 19 H 1S -0.19657 0.04378 -0.01663 0.08859 0.00024 56 57 V V Eigenvalues -- 0.23401 0.26678 1 1 C 1S -0.00550 0.00033 2 1PX 0.04516 -0.00062 3 1PY -0.01721 0.00057 4 1PZ 0.00826 -0.00026 5 2 C 1S -0.03329 0.00010 6 1PX -0.02102 0.00006 7 1PY 0.02396 0.00062 8 1PZ -0.00311 0.00064 9 3 C 1S 0.03268 0.00312 10 1PX -0.03759 0.00293 11 1PY 0.00766 0.00122 12 1PZ -0.01581 -0.00303 13 4 C 1S 0.01723 -0.00380 14 1PX 0.06935 -0.01397 15 1PY -0.02270 0.00177 16 1PZ 0.01082 0.00317 17 5 C 1S 0.03092 -0.00365 18 1PX -0.01931 0.00164 19 1PY 0.02767 -0.00315 20 1PZ -0.00532 -0.00050 21 6 C 1S -0.02201 0.00197 22 1PX -0.03742 0.00218 23 1PY -0.00226 -0.00081 24 1PZ -0.00602 0.00064 25 7 H 1S -0.07598 -0.01542 26 8 H 1S 0.04134 -0.00073 27 9 H 1S 0.00402 0.00032 28 10 C 1S 0.07599 0.02284 29 1PX 0.05764 0.02417 30 1PY 0.02113 0.00300 31 1PZ 0.08236 0.02711 32 11 C 1S -0.12676 0.05770 33 1PX -0.03523 0.04083 34 1PY -0.06249 0.03145 35 1PZ 0.05633 -0.02492 36 12 H 1S -0.00128 0.00150 37 13 H 1S -0.01113 -0.00023 38 14 H 1S 0.05117 -0.01761 39 15 O 1S 0.02139 0.01630 40 1PX 0.09396 0.03484 41 1PY -0.14612 -0.07578 42 1PZ -0.07807 -0.03605 43 16 S 1S -0.01080 0.06505 44 1PX -0.03922 0.05889 45 1PY -0.13727 -0.01554 46 1PZ -0.02926 -0.24631 47 1D 0 0.02958 0.86982 48 1D+1 0.04955 0.04347 49 1D-1 0.17010 -0.13971 50 1D+2 0.78680 -0.02396 51 1D-2 0.46775 -0.00946 52 17 O 1S -0.00470 -0.13139 53 1PX 0.00884 0.00692 54 1PY 0.05435 0.00788 55 1PZ -0.00669 -0.34268 56 18 H 1S 0.00339 -0.00011 57 19 H 1S 0.02444 -0.01018 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10439 2 1PX -0.06463 1.04547 3 1PY 0.02736 -0.03540 0.99290 4 1PZ -0.01239 0.00787 -0.00407 1.01526 5 2 C 1S 0.29322 0.41135 0.27432 0.04265 1.10518 6 1PX -0.39593 -0.37895 -0.35776 -0.13918 -0.00879 7 1PY -0.28786 -0.35575 -0.13483 0.01868 0.06901 8 1PZ -0.03729 -0.13978 0.01777 0.65854 -0.00663 9 3 C 1S -0.00106 -0.01663 -0.00092 -0.00385 0.29549 10 1PX 0.00384 0.01364 0.00968 0.00438 -0.43053 11 1PY -0.00013 -0.01912 0.00505 -0.00569 0.19539 12 1PZ 0.00053 0.00739 -0.00128 -0.02085 -0.08945 13 4 C 1S -0.02453 -0.01368 0.00905 -0.00180 -0.00606 14 1PX 0.01471 -0.00504 -0.00970 0.05534 -0.00156 15 1PY -0.00435 -0.00599 -0.01919 -0.03022 -0.00281 16 1PZ 0.00267 0.05322 -0.03012 -0.31549 0.00023 17 5 C 1S 0.00153 -0.00853 0.00536 -0.00173 -0.02403 18 1PX 0.00266 0.01084 -0.02202 0.00651 0.00325 19 1PY -0.01091 0.00858 0.01704 -0.00159 -0.01707 20 1PZ 0.00138 0.00328 -0.00526 -0.01032 0.00119 21 6 C 1S 0.28860 0.04200 -0.48678 0.05188 0.00137 22 1PX -0.02871 0.11130 0.04993 -0.09264 -0.00811 23 1PY 0.48794 0.04078 -0.63151 0.12369 -0.00560 24 1PZ -0.04891 -0.09148 0.12529 0.62239 -0.00118 25 7 H 1S 0.00177 0.00272 0.00027 -0.00171 -0.00582 26 8 H 1S 0.57158 -0.70788 0.33737 -0.14695 -0.01949 27 9 H 1S -0.01604 -0.01554 -0.00817 -0.00266 0.56902 28 10 C 1S 0.02606 0.03455 0.02122 0.00529 -0.02938 29 1PX -0.02559 -0.03030 -0.02189 0.00251 0.00445 30 1PY -0.02380 -0.03304 -0.02111 -0.00804 0.01101 31 1PZ 0.00097 0.00402 -0.00019 -0.01018 -0.00628 32 11 C 1S 0.00461 0.00292 0.00174 0.00012 0.01963 33 1PX -0.00648 0.00005 0.00172 -0.00461 -0.03538 34 1PY 0.00650 0.00296 0.00009 0.00457 0.01956 35 1PZ -0.00218 -0.00653 0.00192 0.03069 -0.00659 36 12 H 1S 0.04434 0.00653 -0.06317 0.00693 0.01019 37 13 H 1S -0.01865 -0.00378 0.02096 -0.00326 0.04378 38 14 H 1S -0.00080 0.00297 -0.00363 -0.02543 -0.00368 39 15 O 1S -0.00059 -0.00153 0.00005 -0.00202 0.01040 40 1PX 0.01179 0.01750 0.00959 -0.00149 -0.04429 41 1PY 0.00319 0.00313 0.00242 -0.00055 0.00481 42 1PZ 0.00301 0.00373 0.00197 0.00621 -0.01660 43 16 S 1S -0.00100 -0.00168 -0.00121 -0.00177 0.00974 44 1PX 0.00160 -0.00224 0.00154 0.02174 -0.00154 45 1PY 0.00129 -0.00005 0.00016 0.00998 -0.00398 46 1PZ -0.00065 -0.00126 -0.00024 0.00495 0.00079 47 1D 0 -0.00022 -0.00078 0.00028 0.00485 -0.00225 48 1D+1 0.00064 -0.00007 0.00038 0.00363 0.00068 49 1D-1 0.00026 0.00020 -0.00019 0.00090 -0.00245 50 1D+2 0.00032 -0.00072 -0.00030 0.00214 0.00382 51 1D-2 0.00107 0.00251 0.00104 -0.00367 -0.00296 52 17 O 1S -0.00006 -0.00004 0.00009 0.00103 -0.00082 53 1PX -0.00017 0.00109 -0.00058 -0.00774 -0.00093 54 1PY -0.00131 -0.00049 -0.00064 -0.00670 0.00458 55 1PZ 0.00018 0.00020 0.00077 0.00396 -0.00476 56 18 H 1S -0.00030 -0.00106 -0.00087 0.00257 0.00303 57 19 H 1S -0.00082 -0.00799 0.00443 0.04346 -0.00006 6 7 8 9 10 6 1PX 0.97015 7 1PY -0.00076 1.06470 8 1PZ -0.00537 -0.00519 1.00211 9 3 C 1S 0.44171 -0.20886 0.09385 1.10258 10 1PX -0.47060 0.26962 -0.20521 0.02063 0.97859 11 1PY 0.26772 -0.01943 0.10844 0.01066 -0.00240 12 1PZ -0.20855 0.10783 0.60144 0.00635 -0.00697 13 4 C 1S -0.01312 0.01589 -0.00409 0.30999 0.05254 14 1PX -0.00232 0.01815 -0.00392 -0.01862 0.12648 15 1PY -0.01255 0.01233 -0.00449 0.49014 0.06407 16 1PZ -0.00125 0.00315 0.01027 -0.04509 -0.09221 17 5 C 1S 0.00061 0.01665 -0.00106 -0.00768 0.00047 18 1PX -0.03126 0.00178 0.04975 -0.01344 0.00241 19 1PY 0.00188 0.00639 -0.02923 -0.01899 -0.01854 20 1PZ 0.04743 -0.03140 -0.31930 0.00051 0.00025 21 6 C 1S 0.00003 0.01074 -0.00097 -0.02365 0.01494 22 1PX 0.00805 -0.00897 0.00169 -0.01051 -0.00855 23 1PY 0.02088 0.01706 0.00141 -0.01112 0.02187 24 1PZ -0.00084 -0.00251 0.00424 -0.00195 0.04920 25 7 H 1S 0.00564 -0.00120 -0.04893 -0.01032 -0.02193 26 8 H 1S 0.01196 0.01439 0.00009 0.04616 -0.05609 27 9 H 1S -0.05598 0.79305 -0.08487 -0.01542 0.02654 28 10 C 1S -0.02727 -0.00729 0.00025 0.24825 0.35396 29 1PX -0.00687 -0.00858 0.01355 -0.35908 -0.36023 30 1PY 0.03346 -0.00553 -0.00282 -0.33010 -0.41792 31 1PZ -0.00343 -0.00554 -0.03565 -0.00678 -0.01528 32 11 C 1S 0.02687 -0.01568 0.00707 -0.00864 -0.00095 33 1PX -0.05024 0.02581 -0.00502 0.02298 0.01811 34 1PY 0.02523 -0.01245 0.00843 -0.01979 0.01295 35 1PZ -0.00781 0.00447 -0.01164 0.00265 0.00556 36 12 H 1S 0.00151 -0.00538 0.00072 0.04511 0.00757 37 13 H 1S -0.05036 -0.03776 -0.00428 0.00667 -0.00643 38 14 H 1S -0.00530 0.00304 0.00113 0.03096 -0.00482 39 15 O 1S 0.01409 -0.00080 0.00162 0.01816 0.01294 40 1PX -0.05228 0.01573 0.00189 0.05667 0.06315 41 1PY 0.00751 0.00023 -0.00328 0.04591 0.04075 42 1PZ -0.02009 0.00274 0.00022 -0.00955 -0.00026 43 16 S 1S 0.01313 -0.00546 -0.00269 -0.00619 -0.00335 44 1PX -0.00332 0.00451 -0.00012 0.03022 0.02374 45 1PY -0.00396 -0.00207 -0.00607 -0.00715 -0.00268 46 1PZ 0.00045 -0.00125 0.00105 -0.01019 -0.00716 47 1D 0 -0.00315 0.00082 0.00191 -0.00386 -0.00391 48 1D+1 0.00044 0.00056 0.00006 0.01144 0.01082 49 1D-1 -0.00256 -0.00044 -0.00071 -0.00692 -0.00733 50 1D+2 0.00490 -0.00171 0.00079 -0.00173 0.00042 51 1D-2 -0.00404 0.00094 0.00087 0.00551 0.00850 52 17 O 1S -0.00128 0.00023 0.00078 -0.00218 -0.00121 53 1PX 0.00005 -0.00110 -0.00354 -0.01005 -0.01175 54 1PY 0.00483 -0.00021 0.00318 0.00180 0.00085 55 1PZ -0.00713 0.00268 0.00430 -0.00043 0.00084 56 18 H 1S -0.00292 0.00328 0.06014 -0.01422 -0.01699 57 19 H 1S 0.00074 -0.00043 -0.00413 0.01264 0.01194 11 12 13 14 15 11 1PY 0.98099 12 1PZ 0.00364 1.03070 13 4 C 1S -0.48878 0.05183 1.07822 14 1PX 0.02345 -0.09254 -0.00791 0.91970 15 1PY -0.60528 0.13003 0.00279 0.02068 0.93784 16 1PZ 0.12304 0.63803 -0.00267 -0.00907 0.00279 17 5 C 1S 0.01073 -0.00150 0.29616 -0.39558 -0.27037 18 1PX 0.02119 -0.00521 0.40966 -0.37698 -0.35596 19 1PY 0.01934 -0.00332 0.28449 -0.35194 -0.13038 20 1PZ 0.00327 0.01545 0.03900 -0.13748 0.01395 21 6 C 1S 0.00673 0.00173 -0.00307 0.00049 0.00234 22 1PX 0.01715 0.05100 -0.01933 0.00660 0.02253 23 1PY -0.01419 -0.02447 -0.00131 -0.00601 0.00556 24 1PZ -0.02829 -0.31810 -0.00307 0.00240 0.00517 25 7 H 1S -0.00274 0.02553 0.02395 0.00278 0.03339 26 8 H 1S 0.02640 -0.01181 0.00695 -0.00754 0.00275 27 9 H 1S -0.00393 0.00412 0.04590 -0.00001 0.05892 28 10 C 1S 0.25430 0.02760 -0.00337 -0.00251 -0.00898 29 1PX -0.35427 -0.04360 0.02474 0.00855 0.03916 30 1PY -0.21839 -0.02503 0.01150 -0.01404 0.02069 31 1PZ -0.00666 0.13417 0.00384 0.00941 0.00294 32 11 C 1S 0.02371 -0.00175 0.24642 0.38270 -0.18691 33 1PX -0.02531 0.01299 -0.42024 -0.48403 0.30223 34 1PY 0.04035 -0.00733 0.23582 0.32827 -0.07303 35 1PZ -0.01487 -0.04617 -0.10611 -0.15945 0.07719 36 12 H 1S -0.05908 0.00709 -0.01364 0.02479 0.00255 37 13 H 1S -0.00200 -0.00076 0.04715 -0.05028 -0.03648 38 14 H 1S -0.04175 0.04575 0.00809 0.01195 -0.01909 39 15 O 1S 0.02640 -0.00271 -0.01313 -0.00983 -0.00718 40 1PX 0.04677 0.01209 0.02069 0.00407 0.02011 41 1PY 0.04396 -0.00148 0.01697 0.02426 -0.01678 42 1PZ -0.01454 -0.01433 0.02488 0.01955 0.00715 43 16 S 1S 0.00047 0.00167 0.01517 0.01949 -0.01884 44 1PX -0.00703 -0.02428 0.00203 0.00143 -0.01844 45 1PY -0.02407 -0.01043 0.01767 0.03228 0.00425 46 1PZ -0.01010 -0.00329 0.00275 -0.00293 0.00200 47 1D 0 -0.00733 -0.00805 -0.00405 -0.01107 0.00589 48 1D+1 -0.00067 -0.00457 0.00718 0.01066 -0.00794 49 1D-1 -0.01004 0.00040 0.00905 0.01105 -0.00051 50 1D+2 0.00377 -0.00621 0.01546 0.03088 -0.01067 51 1D-2 0.01275 0.00681 -0.00578 -0.00586 0.00409 52 17 O 1S -0.00228 -0.00041 -0.00166 -0.00264 0.00299 53 1PX 0.00439 0.01111 0.01113 0.01038 0.00141 54 1PY 0.00719 0.00708 -0.01523 -0.01607 0.00017 55 1PZ -0.00486 -0.00508 -0.01160 -0.01614 0.01270 56 18 H 1S -0.01581 -0.03480 0.01935 -0.01182 0.03129 57 19 H 1S -0.02215 -0.06667 0.00976 0.00551 -0.00537 16 17 18 19 20 16 1PZ 0.96115 17 5 C 1S -0.04002 1.10918 18 1PX -0.13500 0.00643 0.98328 19 1PY 0.01230 -0.06577 -0.00941 1.07184 20 1PZ 0.61956 0.00804 -0.00799 -0.00454 1.03694 21 6 C 1S -0.00013 0.29332 -0.43183 0.21597 -0.09034 22 1PX -0.00101 0.44493 -0.46906 0.27053 -0.21372 23 1PY -0.00108 -0.19898 0.27173 -0.02438 0.10867 24 1PZ -0.00228 0.09112 -0.21357 0.10786 0.63808 25 7 H 1S -0.06046 -0.00424 -0.00460 -0.00468 -0.00339 26 8 H 1S -0.00136 0.04355 -0.05524 0.02840 -0.01169 27 9 H 1S -0.00539 0.00917 -0.00062 0.00457 -0.00019 28 10 C 1S 0.00486 0.01962 0.02511 0.01984 0.00059 29 1PX 0.01329 -0.03182 -0.03992 -0.03201 -0.00748 30 1PY -0.01334 -0.02492 -0.03108 -0.02147 -0.00086 31 1PZ -0.03917 -0.00184 -0.00081 -0.00286 -0.00907 32 11 C 1S 0.07762 -0.02081 -0.01812 0.00775 -0.00395 33 1PX -0.14712 0.02914 0.02547 0.02228 0.00682 34 1PY 0.07176 0.01107 -0.01109 -0.00486 -0.00798 35 1PZ 0.11355 0.00853 0.01573 -0.00470 -0.04030 36 12 H 1S 0.00287 0.56862 0.05644 -0.79314 0.08018 37 13 H 1S -0.00502 -0.01923 0.01631 -0.01169 0.00330 38 14 H 1S -0.02137 -0.01317 -0.01587 -0.01007 0.03352 39 15 O 1S -0.00192 0.00494 0.00632 0.00599 0.00424 40 1PX 0.00476 0.00279 0.00311 0.00021 0.00425 41 1PY 0.00097 0.00557 0.00466 0.00141 0.00271 42 1PZ 0.01126 -0.00592 -0.00772 -0.00686 -0.00338 43 16 S 1S 0.00775 0.00609 0.00698 0.00245 0.00508 44 1PX 0.01752 -0.03753 -0.03382 -0.02167 -0.03535 45 1PY -0.00618 -0.01920 -0.02325 -0.01550 -0.01926 46 1PZ 0.00751 0.00311 0.00512 -0.00098 -0.00737 47 1D 0 0.00382 -0.00121 0.00047 -0.00192 -0.00700 48 1D+1 0.00306 -0.00946 -0.00902 -0.00481 -0.00534 49 1D-1 0.00216 -0.00684 -0.00796 -0.00432 -0.00251 50 1D+2 0.00218 -0.00123 -0.00422 -0.00241 -0.00259 51 1D-2 -0.00473 0.00783 0.00705 0.00520 0.00685 52 17 O 1S 0.00100 0.00082 0.00122 0.00015 -0.00171 53 1PX -0.00635 0.01047 0.00914 0.00537 0.00987 54 1PY -0.00482 0.00819 0.00957 0.00791 0.01034 55 1PZ 0.00315 -0.00100 -0.00017 -0.00053 -0.00544 56 18 H 1S 0.06339 -0.00453 -0.00639 -0.00400 0.00292 57 19 H 1S 0.04289 0.00515 0.01697 0.00049 -0.06250 21 22 23 24 25 21 6 C 1S 1.10460 22 1PX -0.05971 1.02899 23 1PY -0.03780 0.04272 1.00155 24 1PZ -0.00566 0.00304 0.00518 0.98388 25 7 H 1S -0.00170 -0.00755 0.00355 0.03485 0.84478 26 8 H 1S -0.01813 -0.00158 -0.01975 0.00101 -0.00093 27 9 H 1S 0.04454 -0.00224 0.06344 -0.00583 0.01410 28 10 C 1S 0.00428 0.00263 -0.00090 -0.00227 0.52297 29 1PX -0.00568 0.00037 -0.00207 -0.00944 -0.14202 30 1PY -0.00755 -0.00450 -0.00065 0.00565 0.60266 31 1PZ 0.00007 -0.00400 0.00212 0.02649 0.54152 32 11 C 1S 0.02425 0.03422 -0.01348 0.00761 0.00374 33 1PX -0.03342 -0.04503 0.02166 -0.00736 -0.00063 34 1PY 0.01299 0.02207 -0.00812 0.00072 -0.00275 35 1PZ -0.00966 -0.01172 0.00465 -0.01461 0.00179 36 12 H 1S -0.01531 -0.01482 0.00350 -0.00337 0.00542 37 13 H 1S 0.57123 -0.65109 -0.45778 -0.06562 0.00015 38 14 H 1S 0.00468 0.00645 -0.00106 0.00320 0.00518 39 15 O 1S -0.00038 -0.00110 0.00035 -0.00008 -0.01383 40 1PX 0.00163 0.00076 0.00099 -0.00590 0.01207 41 1PY 0.00191 0.00150 -0.00006 0.00275 0.00912 42 1PZ 0.00146 0.00326 -0.00120 -0.00467 -0.00732 43 16 S 1S 0.00057 0.00014 -0.00104 0.00181 0.01623 44 1PX 0.00763 0.01189 -0.00389 -0.00108 -0.04205 45 1PY 0.00354 0.00667 -0.00152 0.00633 0.09957 46 1PZ -0.00090 -0.00107 -0.00011 -0.00222 0.01404 47 1D 0 -0.00069 -0.00063 0.00007 -0.00295 -0.00222 48 1D+1 0.00252 0.00360 -0.00129 0.00019 -0.01036 49 1D-1 0.00127 0.00229 -0.00086 0.00063 0.02602 50 1D+2 0.00178 0.00332 -0.00091 0.00105 -0.01636 51 1D-2 -0.00115 -0.00182 0.00092 -0.00027 -0.00251 52 17 O 1S -0.00038 -0.00040 0.00013 -0.00087 0.00254 53 1PX -0.00179 -0.00333 0.00121 0.00387 0.00945 54 1PY -0.00175 -0.00313 0.00091 -0.00123 -0.03479 55 1PZ -0.00091 -0.00058 0.00045 -0.00462 -0.00404 56 18 H 1S -0.00135 0.00611 -0.00417 -0.04192 0.00184 57 19 H 1S 0.00132 0.00257 -0.00097 -0.00310 0.00903 26 27 28 29 30 26 8 H 1S 0.85082 27 9 H 1S -0.01330 0.85236 28 10 C 1S -0.00904 -0.01433 1.09745 29 1PX 0.00630 0.00701 -0.05991 0.82937 30 1PY 0.01010 0.01977 0.09352 0.06075 0.99115 31 1PZ -0.00116 -0.00287 -0.04500 -0.09509 0.05457 32 11 C 1S 0.00541 -0.00883 -0.02252 -0.01144 0.02421 33 1PX -0.00953 0.01193 -0.01160 -0.04213 0.01129 34 1PY 0.00346 -0.01013 -0.02272 -0.00736 0.02060 35 1PZ -0.00205 0.00373 0.01301 0.01431 -0.01572 36 12 H 1S -0.01237 0.00935 -0.00689 0.01209 0.00939 37 13 H 1S -0.01248 -0.01322 0.00597 -0.00786 -0.00585 38 14 H 1S 0.00044 0.00588 0.00513 -0.00388 -0.00005 39 15 O 1S 0.00160 0.00120 0.08067 0.25135 -0.13895 40 1PX -0.00945 -0.00809 -0.34201 -0.50360 0.38293 41 1PY -0.00001 -0.00254 0.11997 0.26648 -0.00562 42 1PZ -0.00283 -0.00245 -0.14175 -0.30806 0.17040 43 16 S 1S 0.00206 -0.00046 0.05134 0.08969 -0.04454 44 1PX 0.00008 0.00289 0.00310 0.04382 -0.02805 45 1PY -0.00036 0.00040 0.02521 -0.04050 0.04691 46 1PZ 0.00011 0.00033 0.01636 0.00189 0.01063 47 1D 0 -0.00043 0.00038 -0.01106 -0.02769 0.01976 48 1D+1 0.00022 0.00053 0.00563 0.02093 -0.01574 49 1D-1 -0.00015 0.00003 -0.00650 -0.04137 0.03251 50 1D+2 0.00085 -0.00076 0.00609 0.02304 -0.01710 51 1D-2 -0.00100 -0.00144 -0.01563 -0.02291 0.02035 52 17 O 1S -0.00020 0.00008 -0.00557 -0.01222 0.00627 53 1PX -0.00018 -0.00120 0.00426 -0.01902 0.01525 54 1PY 0.00073 0.00021 0.00126 0.04754 -0.04200 55 1PZ -0.00113 0.00053 -0.02789 -0.04883 0.02350 56 18 H 1S 0.00098 0.00919 0.52931 0.18377 0.27520 57 19 H 1S 0.00064 0.00183 0.00295 0.00200 -0.00262 31 32 33 34 35 31 1PZ 1.10143 32 11 C 1S -0.00885 1.13369 33 1PX -0.01552 0.06714 1.11265 34 1PY -0.00915 0.00229 0.04427 1.16922 35 1PZ 0.00913 -0.00382 -0.01380 0.02044 1.19147 36 12 H 1S 0.00089 -0.01376 0.01280 -0.01280 0.00641 37 13 H 1S -0.00017 -0.00736 0.01275 -0.00525 0.00330 38 14 H 1S -0.00095 0.50643 0.02660 -0.72965 -0.39223 39 15 O 1S 0.09705 0.01048 0.02182 -0.00271 -0.01527 40 1PX -0.26244 0.03697 0.05329 0.02403 -0.01654 41 1PY 0.10849 0.04539 0.06968 0.07182 -0.01595 42 1PZ -0.01855 -0.01870 -0.02058 0.01141 -0.00393 43 16 S 1S 0.04576 0.07590 0.15527 0.11651 -0.07017 44 1PX 0.01202 -0.36020 -0.48459 -0.41046 0.20428 45 1PY 0.02154 -0.18645 -0.29818 -0.10541 0.11041 46 1PZ 0.00482 0.05359 0.08150 0.05814 0.08086 47 1D 0 -0.01498 -0.03142 -0.04518 -0.02755 0.07310 48 1D+1 0.00601 -0.07740 -0.12237 -0.09635 0.00799 49 1D-1 -0.01053 -0.04429 -0.07759 -0.04337 -0.00305 50 1D+2 0.00566 0.01791 0.00271 0.06290 -0.01105 51 1D-2 -0.00628 0.07724 0.11959 0.06791 -0.04942 52 17 O 1S -0.00411 0.00683 0.00935 0.00575 0.02213 53 1PX -0.00421 0.12089 0.16779 0.13209 -0.06577 54 1PY 0.01049 0.06292 0.08503 0.02721 -0.03757 55 1PZ -0.02265 -0.01777 -0.04112 -0.03528 0.06023 56 18 H 1S -0.75192 -0.00218 -0.00606 -0.00328 -0.00564 57 19 H 1S 0.00713 0.50518 0.06075 -0.11974 0.81391 36 37 38 39 40 36 12 H 1S 0.84793 37 13 H 1S -0.01354 0.85440 38 14 H 1S 0.01896 -0.00333 0.80711 39 15 O 1S -0.00188 0.00114 0.01610 1.86809 40 1PX 0.00241 0.00193 -0.00498 0.15684 1.47870 41 1PY -0.00134 0.00044 -0.05053 0.07005 0.21910 42 1PZ 0.00195 -0.00137 -0.01046 0.16257 -0.17504 43 16 S 1S -0.00052 0.00036 0.00573 0.00017 0.06515 44 1PX -0.00653 -0.00735 0.01586 -0.08907 0.10850 45 1PY 0.00042 -0.00485 -0.04681 0.23195 0.16174 46 1PZ 0.00149 0.00051 -0.02606 0.08651 0.01412 47 1D 0 0.00088 0.00012 -0.02171 0.01800 -0.04464 48 1D+1 -0.00198 -0.00190 0.01960 -0.02477 0.03098 49 1D-1 -0.00018 -0.00145 0.00970 0.06181 0.02277 50 1D+2 -0.00071 -0.00140 -0.02862 -0.03640 -0.07241 51 1D-2 0.00066 0.00151 0.00696 -0.00085 0.07276 52 17 O 1S 0.00042 0.00024 -0.00444 0.02024 -0.00659 53 1PX 0.00215 0.00205 -0.00412 0.03595 -0.03778 54 1PY -0.00034 0.00216 0.02750 -0.10269 -0.03077 55 1PZ 0.00091 0.00028 -0.00916 0.03019 -0.03255 56 18 H 1S 0.00384 -0.00038 0.00847 0.01894 -0.01652 57 19 H 1S 0.00441 0.00068 0.04164 -0.00199 0.00415 41 42 43 44 45 41 1PY 1.52050 42 1PZ -0.11328 1.70498 43 16 S 1S -0.15039 -0.07044 1.83088 44 1PX 0.31255 0.15048 0.27543 1.04370 45 1PY -0.50570 -0.37366 -0.09195 -0.02055 0.76785 46 1PZ -0.21286 0.14701 0.20126 0.13797 -0.05227 47 1D 0 -0.01936 0.16104 -0.04030 -0.00767 0.00875 48 1D+1 0.10497 0.01760 0.08211 0.07446 -0.00595 49 1D-1 -0.20669 -0.03752 -0.02726 -0.00394 0.00063 50 1D+2 0.08571 0.10805 0.02009 0.01468 -0.07187 51 1D-2 0.13319 0.03980 -0.01682 -0.06476 -0.06997 52 17 O 1S -0.02959 0.04523 0.08300 0.00484 0.01689 53 1PX -0.11416 -0.07119 -0.10405 0.39028 -0.02105 54 1PY 0.16928 0.15756 0.02300 -0.01866 0.51849 55 1PZ 0.01490 0.12699 0.24475 -0.11139 0.10664 56 18 H 1S -0.02770 0.08305 0.00016 -0.00840 -0.00663 57 19 H 1S 0.00102 -0.01693 -0.01019 -0.00055 -0.00588 46 47 48 49 50 46 1PZ 0.78719 47 1D 0 -0.19064 0.08240 48 1D+1 0.03953 -0.00677 0.10889 49 1D-1 0.00308 0.00659 -0.00580 0.10138 50 1D+2 0.00866 0.00485 0.00228 -0.02910 0.02249 51 1D-2 -0.01397 -0.00542 -0.02000 -0.03985 0.01355 52 17 O 1S -0.35346 0.07077 -0.00858 -0.00133 -0.00080 53 1PX -0.01281 -0.02371 -0.37670 0.00068 0.00599 54 1PY 0.08210 -0.02472 0.00525 -0.35523 0.06314 55 1PZ -0.78881 0.26686 -0.06260 -0.00915 0.00167 56 18 H 1S 0.02277 0.02037 -0.00304 0.00561 0.00578 57 19 H 1S 0.06224 0.04203 -0.01995 -0.01713 -0.00763 51 52 53 54 55 51 1D-2 0.03923 52 17 O 1S -0.00074 1.88526 53 1PX 0.05159 0.00965 1.77385 54 1PY 0.09227 0.01233 0.01687 1.70568 55 1PZ 0.00820 -0.27200 0.06582 -0.00184 1.32684 56 18 H 1S -0.00325 0.00848 -0.00162 0.01406 0.01570 57 19 H 1S -0.00395 0.02155 -0.01857 -0.01112 0.05571 56 57 56 18 H 1S 0.85291 57 19 H 1S -0.00912 0.80515 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10439 2 1PX 0.00000 1.04547 3 1PY 0.00000 0.00000 0.99290 4 1PZ 0.00000 0.00000 0.00000 1.01526 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10518 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97015 7 1PY 0.00000 1.06470 8 1PZ 0.00000 0.00000 1.00211 9 3 C 1S 0.00000 0.00000 0.00000 1.10258 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97859 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98099 12 1PZ 0.00000 1.03070 13 4 C 1S 0.00000 0.00000 1.07822 14 1PX 0.00000 0.00000 0.00000 0.91970 15 1PY 0.00000 0.00000 0.00000 0.00000 0.93784 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.96115 17 5 C 1S 0.00000 1.10918 18 1PX 0.00000 0.00000 0.98328 19 1PY 0.00000 0.00000 0.00000 1.07184 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03694 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10460 22 1PX 0.00000 1.02899 23 1PY 0.00000 0.00000 1.00155 24 1PZ 0.00000 0.00000 0.00000 0.98388 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84478 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85082 27 9 H 1S 0.00000 0.85236 28 10 C 1S 0.00000 0.00000 1.09745 29 1PX 0.00000 0.00000 0.00000 0.82937 30 1PY 0.00000 0.00000 0.00000 0.00000 0.99115 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.10143 32 11 C 1S 0.00000 1.13369 33 1PX 0.00000 0.00000 1.11265 34 1PY 0.00000 0.00000 0.00000 1.16922 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.19147 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84793 37 13 H 1S 0.00000 0.85440 38 14 H 1S 0.00000 0.00000 0.80711 39 15 O 1S 0.00000 0.00000 0.00000 1.86809 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47870 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.52050 42 1PZ 0.00000 1.70498 43 16 S 1S 0.00000 0.00000 1.83088 44 1PX 0.00000 0.00000 0.00000 1.04370 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76785 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.78719 47 1D 0 0.00000 0.08240 48 1D+1 0.00000 0.00000 0.10889 49 1D-1 0.00000 0.00000 0.00000 0.10138 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02249 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.03923 52 17 O 1S 0.00000 1.88526 53 1PX 0.00000 0.00000 1.77385 54 1PY 0.00000 0.00000 0.00000 1.70568 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32684 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85291 57 19 H 1S 0.00000 0.80515 Gross orbital populations: 1 1 1 C 1S 1.10439 2 1PX 1.04547 3 1PY 0.99290 4 1PZ 1.01526 5 2 C 1S 1.10518 6 1PX 0.97015 7 1PY 1.06470 8 1PZ 1.00211 9 3 C 1S 1.10258 10 1PX 0.97859 11 1PY 0.98099 12 1PZ 1.03070 13 4 C 1S 1.07822 14 1PX 0.91970 15 1PY 0.93784 16 1PZ 0.96115 17 5 C 1S 1.10918 18 1PX 0.98328 19 1PY 1.07184 20 1PZ 1.03694 21 6 C 1S 1.10460 22 1PX 1.02899 23 1PY 1.00155 24 1PZ 0.98388 25 7 H 1S 0.84478 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09745 29 1PX 0.82937 30 1PY 0.99115 31 1PZ 1.10143 32 11 C 1S 1.13369 33 1PX 1.11265 34 1PY 1.16922 35 1PZ 1.19147 36 12 H 1S 0.84793 37 13 H 1S 0.85440 38 14 H 1S 0.80711 39 15 O 1S 1.86809 40 1PX 1.47870 41 1PY 1.52050 42 1PZ 1.70498 43 16 S 1S 1.83088 44 1PX 1.04370 45 1PY 0.76785 46 1PZ 0.78719 47 1D 0 0.08240 48 1D+1 0.10889 49 1D-1 0.10138 50 1D+2 0.02249 51 1D-2 0.03923 52 17 O 1S 1.88526 53 1PX 1.77385 54 1PY 1.70568 55 1PZ 1.32684 56 18 H 1S 0.85291 57 19 H 1S 0.80515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158018 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092867 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896909 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119030 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852362 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019397 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.607027 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847930 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854403 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807107 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572274 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784015 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691620 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852909 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805152 Mulliken charges: 1 1 C -0.158018 2 C -0.142142 3 C -0.092867 4 C 0.103091 5 C -0.201238 6 C -0.119030 7 H 0.155218 8 H 0.149182 9 H 0.147638 10 C -0.019397 11 C -0.607027 12 H 0.152070 13 H 0.145597 14 H 0.192893 15 O -0.572274 16 S 1.215985 17 O -0.691620 18 H 0.147091 19 H 0.194848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008837 2 C 0.005496 3 C -0.092867 4 C 0.103091 5 C -0.049168 6 C 0.026568 10 C 0.282912 11 C -0.219285 15 O -0.572274 16 S 1.215985 17 O -0.691620 APT charges: 1 1 C -0.241839 2 C -0.124400 3 C -0.109848 4 C 0.192416 5 C -0.242706 6 C -0.133465 7 H 0.131708 8 H 0.188369 9 H 0.170474 10 C 0.083920 11 C -0.813894 12 H 0.178504 13 H 0.180702 14 H 0.217882 15 O -0.781162 16 S 1.564304 17 O -0.775137 18 H 0.113368 19 H 0.200816 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053470 2 C 0.046073 3 C -0.109848 4 C 0.192416 5 C -0.064202 6 C 0.047237 10 C 0.328996 11 C -0.395195 15 O -0.781162 16 S 1.564304 17 O -0.775137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4410 Y= -0.9236 Z= 2.6677 Tot= 3.1695 N-N= 3.431286351415D+02 E-N=-6.145876658996D+02 KE=-3.440805655958D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164604 -0.938785 2 O -1.103586 -1.088984 3 O -1.065843 -0.917339 4 O -1.003185 -0.996248 5 O -0.980808 -0.942777 6 O -0.920412 -0.884441 7 O -0.861086 -0.837753 8 O -0.810169 -0.726953 9 O -0.785185 -0.775398 10 O -0.706013 -0.673623 11 O -0.649447 -0.581838 12 O -0.616410 -0.549641 13 O -0.590191 -0.545637 14 O -0.587722 -0.554462 15 O -0.572371 -0.572019 16 O -0.545479 -0.494897 17 O -0.535342 -0.463319 18 O -0.526534 -0.505377 19 O -0.515140 -0.451782 20 O -0.487801 -0.437014 21 O -0.474593 -0.430511 22 O -0.468031 -0.415007 23 O -0.450890 -0.407764 24 O -0.445685 -0.378179 25 O -0.409659 -0.292044 26 O -0.396679 -0.290072 27 O -0.359015 -0.392921 28 O -0.348017 -0.387037 29 O -0.328885 -0.272207 30 V 0.004052 -0.286042 31 V 0.005505 -0.279952 32 V 0.010280 -0.112247 33 V 0.026776 -0.144359 34 V 0.049465 -0.127082 35 V 0.090084 -0.244030 36 V 0.111626 -0.130432 37 V 0.123301 -0.211522 38 V 0.137215 -0.203386 39 V 0.161671 -0.226141 40 V 0.170555 -0.208487 41 V 0.174437 -0.172431 42 V 0.178265 -0.223201 43 V 0.180080 -0.226208 44 V 0.185544 -0.201726 45 V 0.192966 -0.249429 46 V 0.200424 -0.249345 47 V 0.202215 -0.237178 48 V 0.206774 -0.196595 49 V 0.209263 -0.238078 50 V 0.210876 -0.180421 51 V 0.216961 -0.144504 52 V 0.220325 -0.229986 53 V 0.222542 -0.228569 54 V 0.226305 -0.190817 55 V 0.228766 -0.122967 56 V 0.234006 -0.106272 57 V 0.266776 -0.032240 Total kinetic energy from orbitals=-3.440805655958D+01 Exact polarizability: 119.819 0.598 102.520 1.179 -0.685 50.100 Approx polarizability: 87.909 -0.836 93.843 2.999 -0.618 44.301 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 --- -3.1944 -1.9448 -1.5568 0.0582 0.0823 0.3510 Low frequencies --- 27.7995 97.2137 141.2905 Diagonal vibrational polarizability: 185.2727507 49.0973328 59.3459902 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.7994 97.2137 141.2905 Red. masses -- 4.1149 5.3651 2.9705 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6894 9.0816 11.4075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.14 -0.06 0.00 0.14 -0.02 -0.01 -0.09 2 6 -0.04 0.01 0.03 -0.09 0.03 0.24 -0.02 -0.01 -0.09 3 6 -0.02 -0.01 -0.09 -0.05 0.04 0.08 -0.03 0.01 0.02 4 6 -0.03 -0.01 -0.09 -0.01 0.03 -0.05 -0.03 0.01 0.03 5 6 -0.05 0.01 0.02 0.04 -0.01 -0.22 -0.04 0.02 0.12 6 6 -0.07 0.03 0.13 0.01 -0.02 -0.14 -0.04 0.00 0.07 7 1 -0.01 0.11 -0.37 0.00 0.03 0.04 -0.10 -0.19 0.50 8 1 -0.07 0.04 0.22 -0.09 0.00 0.27 0.00 -0.02 -0.19 9 1 -0.03 0.01 0.03 -0.14 0.05 0.42 -0.01 -0.02 -0.18 10 6 0.00 -0.04 -0.19 -0.06 0.05 -0.01 -0.08 0.05 0.22 11 6 -0.02 -0.06 -0.21 -0.01 0.07 0.06 -0.01 -0.01 -0.11 12 1 -0.06 0.01 0.02 0.09 -0.02 -0.41 -0.05 0.03 0.21 13 1 -0.09 0.04 0.22 0.05 -0.05 -0.28 -0.05 0.01 0.15 14 1 -0.01 0.05 -0.43 0.02 0.02 0.16 -0.03 0.06 -0.25 15 8 -0.08 -0.01 0.02 0.03 0.10 -0.19 0.02 0.01 -0.06 16 16 0.03 0.00 0.08 0.01 0.02 0.03 0.01 0.02 -0.03 17 8 0.25 0.06 0.08 0.14 -0.29 0.03 0.18 -0.11 -0.03 18 1 0.09 -0.24 -0.26 -0.20 0.10 -0.02 -0.17 0.39 0.34 19 1 -0.07 -0.31 -0.25 -0.07 0.17 0.08 0.04 -0.16 -0.14 4 5 6 A A A Frequencies -- 225.4916 254.9127 294.3501 Red. masses -- 3.1030 3.3803 7.3419 Frc consts -- 0.0930 0.1294 0.3748 IR Inten -- 5.3599 3.3080 19.6130 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.16 -0.06 -0.01 0.01 -0.02 -0.07 -0.02 2 6 -0.03 0.01 0.16 -0.06 0.01 -0.01 -0.12 0.07 0.01 3 6 -0.04 0.01 0.18 -0.06 0.02 0.00 -0.06 0.19 -0.02 4 6 -0.03 0.01 0.18 -0.05 0.02 0.02 0.08 0.19 -0.01 5 6 -0.04 0.02 0.16 -0.03 0.01 0.00 0.16 0.08 0.05 6 6 0.01 -0.01 -0.16 -0.04 0.00 0.00 0.11 -0.06 0.00 7 1 0.11 0.15 -0.27 0.04 -0.05 0.02 0.08 0.23 -0.21 8 1 0.06 -0.02 -0.38 -0.07 -0.01 0.03 -0.07 -0.19 -0.06 9 1 -0.04 0.03 0.28 -0.07 0.01 -0.02 -0.24 0.06 0.05 10 6 0.01 -0.03 -0.08 0.00 -0.06 0.01 0.03 0.07 -0.02 11 6 0.00 -0.03 -0.04 -0.02 0.12 0.16 0.04 0.08 -0.09 12 1 -0.07 0.03 0.28 -0.02 0.01 0.00 0.27 0.09 0.12 13 1 0.05 -0.03 -0.38 -0.04 -0.02 0.00 0.19 -0.16 -0.01 14 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 -0.06 0.11 -0.17 15 8 0.01 0.01 -0.05 -0.03 -0.11 0.03 -0.23 -0.18 0.32 16 16 0.00 -0.01 -0.02 0.04 -0.07 -0.08 0.03 0.03 -0.07 17 8 0.06 0.05 -0.02 0.22 0.13 -0.06 -0.03 -0.28 -0.09 18 1 -0.05 -0.27 -0.20 0.03 -0.06 0.02 0.29 -0.16 -0.05 19 1 0.11 -0.22 -0.09 0.03 0.61 0.26 0.04 -0.01 -0.10 7 8 9 A A A Frequencies -- 338.9738 393.0342 410.1080 Red. masses -- 5.8812 9.0021 2.4858 Frc consts -- 0.3982 0.8193 0.2463 IR Inten -- 20.3268 26.3369 12.1078 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 -0.01 -0.20 -0.05 -0.11 -0.03 0.00 0.03 2 6 0.11 -0.02 0.02 -0.20 -0.03 0.02 0.00 -0.01 -0.15 3 6 0.01 -0.21 0.03 -0.12 0.04 0.00 -0.05 0.03 0.20 4 6 -0.03 -0.22 0.02 -0.09 0.05 -0.13 -0.03 0.03 0.18 5 6 -0.15 -0.05 -0.01 -0.13 0.05 0.00 0.02 0.00 -0.16 6 6 -0.09 0.14 -0.02 -0.19 -0.04 0.02 -0.02 0.00 0.06 7 1 -0.20 -0.02 -0.18 0.16 -0.14 0.03 0.12 0.14 -0.17 8 1 0.08 0.26 -0.02 -0.18 -0.07 -0.24 -0.03 -0.01 0.05 9 1 0.28 -0.01 0.05 -0.25 -0.03 0.11 0.06 -0.05 -0.54 10 6 -0.07 -0.13 -0.01 0.09 -0.17 0.05 0.01 -0.03 0.00 11 6 0.10 0.00 0.05 0.02 0.20 -0.10 0.00 0.00 0.00 12 1 -0.32 -0.06 -0.03 -0.10 0.06 0.09 0.09 -0.04 -0.55 13 1 -0.16 0.24 -0.04 -0.17 -0.08 0.13 -0.02 0.00 0.12 14 1 0.26 -0.04 0.18 0.07 0.24 -0.19 -0.06 0.08 -0.18 15 8 -0.09 0.02 0.16 0.25 -0.01 0.01 0.02 0.00 0.00 16 16 0.07 0.19 -0.06 0.31 0.01 0.07 0.01 0.00 -0.01 17 8 0.02 -0.16 -0.08 -0.22 -0.02 0.04 0.01 0.00 -0.01 18 1 -0.04 -0.26 -0.07 0.09 -0.24 0.01 -0.05 -0.26 -0.12 19 1 0.18 0.19 0.08 -0.12 0.14 -0.10 0.11 -0.19 -0.05 10 11 12 A A A Frequencies -- 437.0527 454.8051 568.7337 Red. masses -- 6.2541 2.7006 6.2554 Frc consts -- 0.7039 0.3291 1.1921 IR Inten -- 21.7108 1.4281 1.5793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 0.07 -0.05 -0.02 0.19 0.25 0.03 0.08 2 6 -0.07 0.07 -0.06 0.01 -0.04 -0.09 0.04 0.29 -0.06 3 6 -0.11 -0.05 -0.06 0.04 0.00 -0.12 -0.14 -0.01 0.03 4 6 0.14 -0.02 0.12 -0.06 0.02 0.13 -0.18 0.00 -0.05 5 6 0.08 0.10 0.03 -0.06 0.01 0.08 0.03 -0.31 0.07 6 6 0.11 0.14 -0.08 -0.02 -0.05 -0.19 0.22 -0.02 0.00 7 1 -0.16 -0.22 0.25 -0.02 -0.08 0.07 -0.02 -0.15 0.03 8 1 -0.15 0.09 0.24 -0.10 0.04 0.56 0.14 -0.14 0.14 9 1 0.05 0.07 -0.13 0.00 -0.06 -0.23 0.06 0.26 -0.17 10 6 -0.21 -0.03 -0.02 0.06 -0.01 0.00 -0.08 -0.16 0.02 11 6 0.16 -0.11 0.05 -0.03 0.03 0.00 -0.10 0.21 -0.10 12 1 -0.02 0.09 0.02 -0.04 0.02 0.19 0.05 -0.28 0.11 13 1 0.17 0.06 -0.25 0.04 -0.08 -0.57 0.09 0.17 -0.13 14 1 0.08 -0.04 -0.09 -0.07 0.10 -0.16 -0.06 0.21 -0.12 15 8 -0.22 -0.13 -0.17 0.07 0.01 0.05 -0.01 -0.06 -0.06 16 16 0.16 -0.06 0.04 0.00 0.02 -0.01 0.01 0.01 0.03 17 8 -0.09 0.07 0.04 0.01 -0.01 -0.02 -0.03 0.00 0.03 18 1 -0.28 0.24 0.08 0.14 0.09 0.07 -0.14 -0.18 -0.01 19 1 0.19 -0.27 0.01 0.06 -0.13 -0.04 -0.16 0.22 -0.09 13 14 15 A A A Frequencies -- 613.9178 639.1776 663.1862 Red. masses -- 6.2159 3.4162 5.8322 Frc consts -- 1.3803 0.8223 1.5113 IR Inten -- 36.0373 26.1261 68.3320 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.10 0.02 0.01 0.00 0.08 0.05 0.02 -0.05 2 6 0.18 -0.07 0.07 0.05 -0.05 -0.07 -0.02 0.07 0.05 3 6 0.17 0.06 0.02 0.00 0.02 0.22 -0.01 -0.04 -0.19 4 6 -0.14 0.03 0.09 0.03 -0.03 -0.19 -0.08 0.00 0.19 5 6 -0.15 -0.04 -0.05 -0.03 0.01 0.08 -0.02 -0.10 -0.06 6 6 -0.20 -0.12 0.01 -0.02 -0.01 -0.08 0.02 0.00 0.06 7 1 0.13 0.07 0.18 0.00 0.32 -0.19 -0.46 0.01 -0.02 8 1 0.30 0.09 -0.10 0.01 0.06 0.20 0.04 -0.04 -0.13 9 1 0.07 -0.08 0.04 0.10 -0.07 -0.39 -0.05 0.09 0.32 10 6 0.03 0.24 -0.07 -0.06 0.12 0.04 -0.08 0.08 -0.03 11 6 -0.08 0.08 -0.01 0.03 0.00 -0.10 -0.01 0.03 0.02 12 1 -0.02 -0.05 -0.24 -0.09 0.04 0.36 0.01 -0.12 -0.34 13 1 -0.28 0.02 -0.01 0.00 -0.01 -0.22 -0.05 0.09 0.12 14 1 -0.12 0.12 -0.07 0.06 -0.15 0.23 -0.17 0.10 -0.20 15 8 -0.21 -0.17 -0.10 -0.07 0.14 0.04 -0.03 0.32 0.17 16 16 0.13 0.02 0.02 0.05 -0.10 -0.01 0.09 -0.18 -0.05 17 8 -0.05 0.02 0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.05 18 1 0.03 0.48 0.05 -0.19 -0.14 -0.10 -0.03 0.23 0.06 19 1 -0.05 0.07 -0.02 -0.11 0.34 0.00 0.12 -0.21 -0.04 16 17 18 A A A Frequencies -- 747.0643 792.7747 828.0888 Red. masses -- 4.9292 1.2670 4.6052 Frc consts -- 1.6208 0.4691 1.8606 IR Inten -- 22.7551 47.8405 13.0702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.01 -0.03 0.01 0.05 0.23 -0.11 0.08 2 6 0.06 -0.16 0.05 -0.03 0.02 0.04 0.06 0.12 0.02 3 6 0.06 -0.08 -0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.03 4 6 0.03 -0.01 0.08 -0.01 -0.01 -0.01 0.10 0.10 -0.04 5 6 0.03 0.05 0.01 0.00 -0.02 0.05 -0.02 0.28 -0.01 6 6 0.00 0.06 0.02 0.01 0.02 0.06 -0.19 -0.15 0.01 7 1 -0.11 -0.15 0.07 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 8 1 0.03 0.13 -0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 9 1 0.17 -0.15 -0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 10 6 -0.01 -0.06 -0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 11 6 0.21 0.38 -0.19 -0.02 -0.06 -0.04 0.03 0.00 0.05 12 1 0.03 0.03 -0.27 0.05 -0.06 -0.39 0.22 0.27 -0.09 13 1 0.07 -0.02 -0.15 0.11 -0.04 -0.52 -0.11 -0.16 -0.28 14 1 0.22 0.32 -0.15 -0.01 -0.15 0.17 -0.02 0.04 -0.07 15 8 -0.03 -0.03 -0.02 0.01 0.00 0.01 -0.02 0.06 0.00 16 16 -0.12 -0.08 0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 17 8 -0.02 -0.01 0.06 0.00 0.00 0.01 0.01 0.00 -0.01 18 1 -0.02 0.06 0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 19 1 0.31 0.39 -0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 19 20 21 A A A Frequencies -- 854.8818 873.5184 897.5037 Red. masses -- 1.9671 2.7184 1.4065 Frc consts -- 0.8470 1.2221 0.6675 IR Inten -- 41.3188 16.5873 10.1650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.04 0.01 -0.02 0.04 0.00 0.00 -0.03 2 6 0.02 -0.10 0.05 -0.06 0.15 0.02 0.02 -0.01 -0.09 3 6 0.04 -0.03 0.02 -0.06 0.05 -0.01 0.00 0.00 0.00 4 6 0.00 0.02 -0.09 0.02 -0.09 -0.05 0.01 -0.01 -0.05 5 6 0.03 -0.01 -0.02 -0.06 -0.09 -0.04 -0.02 -0.01 0.09 6 6 0.06 0.04 0.02 -0.10 -0.03 -0.01 -0.02 0.01 0.06 7 1 -0.05 -0.04 0.01 0.16 0.12 -0.01 0.11 0.19 -0.12 8 1 0.03 0.03 -0.31 0.03 -0.08 -0.26 -0.03 0.02 0.18 9 1 0.15 -0.12 -0.26 -0.11 0.10 -0.31 -0.09 0.05 0.53 10 6 -0.02 -0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 0.06 11 6 -0.10 0.10 0.15 0.22 0.03 0.11 0.02 0.02 0.05 12 1 0.00 0.02 0.20 -0.19 -0.07 0.25 0.06 -0.06 -0.51 13 1 0.10 -0.01 -0.11 -0.16 0.07 -0.05 0.05 -0.02 -0.43 14 1 -0.02 0.33 -0.40 0.43 0.16 -0.22 0.12 0.10 -0.11 15 8 -0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 -0.02 16 16 0.02 -0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 17 8 0.02 0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 18 1 -0.04 0.00 0.00 0.12 0.08 0.01 -0.03 -0.19 -0.05 19 1 -0.38 -0.47 0.03 0.22 -0.38 0.02 -0.12 -0.18 0.02 22 23 24 A A A Frequencies -- 943.8472 971.1611 984.4308 Red. masses -- 1.6090 1.7345 1.7161 Frc consts -- 0.8445 0.9638 0.9799 IR Inten -- 2.2863 8.7317 0.4697 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.09 0.00 0.00 0.00 0.02 -0.01 -0.15 2 6 -0.02 0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 3 6 -0.02 0.01 0.08 -0.02 0.01 0.12 0.01 0.00 -0.06 4 6 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 -0.02 0.01 0.10 0.01 -0.01 -0.09 0.01 -0.01 -0.07 6 6 0.00 -0.01 -0.04 -0.02 0.00 0.10 -0.02 0.01 0.13 7 1 -0.12 -0.29 0.22 -0.10 -0.33 0.25 0.03 0.12 -0.09 8 1 -0.09 0.03 0.50 -0.02 -0.02 0.01 -0.09 0.06 0.58 9 1 0.03 -0.01 -0.29 -0.08 0.05 0.43 0.08 -0.05 -0.43 10 6 0.04 -0.03 -0.11 0.05 -0.04 -0.13 -0.02 0.01 0.05 11 6 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 -0.04 -0.47 -0.06 0.04 0.42 -0.04 0.02 0.25 13 1 -0.04 0.01 0.19 0.08 -0.05 -0.47 0.09 -0.04 -0.52 14 1 0.15 0.04 -0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 15 8 0.00 0.01 0.03 -0.01 0.02 0.03 0.00 -0.01 -0.01 16 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.05 0.35 0.08 0.01 0.38 0.08 0.01 -0.14 -0.03 19 1 -0.17 -0.10 0.02 0.04 0.01 0.00 0.06 0.02 -0.01 25 26 27 A A A Frequencies -- 1058.0132 1070.2935 1092.8641 Red. masses -- 2.3434 5.3032 1.7053 Frc consts -- 1.5456 3.5793 1.2000 IR Inten -- 95.6376 124.1822 39.7681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.01 0.04 0.19 -0.01 0.00 -0.05 0.00 2 6 0.07 0.01 0.01 -0.17 0.00 -0.03 0.05 -0.02 0.01 3 6 -0.05 0.05 -0.03 0.12 -0.16 0.02 -0.04 0.05 0.00 4 6 -0.06 -0.07 0.09 0.11 0.17 0.03 -0.02 -0.04 -0.07 5 6 0.08 0.04 -0.02 -0.17 -0.05 -0.03 0.04 0.00 0.03 6 6 -0.02 0.07 0.00 0.05 -0.18 0.02 -0.01 0.05 -0.01 7 1 0.06 0.01 0.01 -0.08 0.04 -0.03 0.07 -0.04 0.05 8 1 0.07 0.09 0.00 -0.17 -0.25 0.00 0.07 0.11 0.00 9 1 -0.15 -0.01 0.01 0.40 0.05 0.06 -0.13 -0.04 -0.03 10 6 -0.02 0.00 0.00 -0.06 0.08 -0.02 -0.01 -0.01 -0.01 11 6 0.00 -0.01 -0.06 0.06 0.00 -0.03 -0.01 0.01 0.03 12 1 -0.13 0.04 0.10 0.38 0.00 0.10 -0.16 -0.03 -0.10 13 1 0.12 -0.14 0.03 -0.27 0.29 -0.07 0.05 -0.03 0.00 14 1 0.58 -0.05 0.08 -0.17 -0.09 0.13 -0.59 -0.01 -0.02 15 8 0.01 0.00 0.00 0.05 -0.05 0.02 0.00 0.00 0.00 16 16 0.00 -0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 17 8 0.01 0.01 -0.19 0.01 0.01 -0.27 0.00 0.00 -0.13 18 1 0.03 -0.01 0.01 -0.06 -0.06 -0.06 -0.02 0.01 0.00 19 1 -0.66 0.13 0.05 -0.14 0.10 0.02 0.71 -0.06 -0.04 28 29 30 A A A Frequencies -- 1114.6406 1151.4950 1155.3917 Red. masses -- 5.7745 1.2202 1.3544 Frc consts -- 4.2270 0.9533 1.0652 IR Inten -- 37.1388 4.8386 4.1034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 -0.02 -0.01 0.00 0.00 -0.08 0.05 -0.02 2 6 -0.01 0.00 0.01 0.01 0.05 0.00 0.04 0.05 0.00 3 6 0.10 0.10 -0.04 -0.01 -0.06 -0.03 -0.03 0.00 0.01 4 6 -0.05 0.09 0.00 0.01 -0.04 0.01 -0.02 0.00 -0.01 5 6 -0.02 -0.11 0.01 0.00 0.04 0.00 0.05 -0.05 0.01 6 6 -0.02 -0.03 0.00 -0.01 -0.03 0.00 -0.07 -0.06 -0.01 7 1 0.61 -0.11 0.18 0.58 0.00 0.17 -0.15 0.01 -0.04 8 1 -0.07 0.07 -0.02 -0.08 -0.15 0.00 0.16 0.52 -0.02 9 1 0.07 0.01 -0.03 0.28 0.07 0.01 0.39 0.09 0.06 10 6 0.33 -0.26 0.15 0.00 0.04 -0.03 -0.02 0.02 0.00 11 6 0.09 -0.05 0.00 -0.04 0.01 0.00 0.00 -0.01 0.01 12 1 0.24 -0.07 0.05 -0.03 0.03 -0.02 0.48 -0.02 0.08 13 1 -0.08 0.05 -0.02 0.18 -0.29 0.06 0.17 -0.40 0.06 14 1 0.03 -0.10 0.12 0.01 0.04 -0.07 0.02 0.00 -0.01 15 8 -0.28 0.18 -0.09 0.01 0.00 0.05 0.01 -0.01 -0.01 16 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.26 -0.10 0.00 -0.59 0.07 -0.14 0.19 -0.01 0.04 19 1 -0.05 -0.05 0.01 0.04 0.06 0.00 0.09 0.01 0.00 31 32 33 A A A Frequencies -- 1162.5054 1204.4549 1235.0032 Red. masses -- 1.3678 1.1580 1.1518 Frc consts -- 1.0891 0.9898 1.0350 IR Inten -- 22.2132 39.4489 44.1002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 2 6 -0.01 -0.07 0.01 0.00 0.01 0.00 -0.05 0.01 -0.01 3 6 -0.02 0.06 -0.03 -0.02 -0.01 0.00 0.01 -0.03 0.00 4 6 0.00 0.06 0.00 0.03 0.00 0.02 0.06 0.01 0.01 5 6 0.02 -0.06 0.01 0.01 -0.02 0.00 -0.02 -0.02 0.00 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.00 7 1 0.29 -0.07 0.13 0.03 -0.01 0.02 0.01 0.05 -0.07 8 1 0.24 0.48 -0.01 0.07 0.15 0.00 0.19 0.39 0.00 9 1 -0.26 -0.09 -0.05 0.05 0.01 0.01 -0.28 -0.01 -0.04 10 6 -0.07 -0.01 -0.04 0.01 0.01 0.00 0.02 -0.01 0.01 11 6 0.03 -0.02 0.00 0.07 0.07 -0.04 0.04 -0.04 0.02 12 1 0.28 -0.03 0.05 -0.27 -0.04 -0.02 -0.35 -0.05 -0.05 13 1 -0.26 0.38 -0.08 0.06 -0.12 0.02 0.14 -0.21 0.04 14 1 0.10 -0.04 0.06 -0.45 -0.22 0.46 -0.27 0.16 -0.39 15 8 0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.42 0.00 -0.11 -0.02 -0.01 -0.01 -0.04 0.08 0.03 19 1 -0.02 -0.05 0.00 -0.40 -0.48 -0.08 -0.24 0.42 0.12 34 35 36 A A A Frequencies -- 1242.6966 1245.3242 1275.8321 Red. masses -- 1.1659 1.2199 1.4349 Frc consts -- 1.0609 1.1146 1.3761 IR Inten -- 19.1284 4.0741 45.5396 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.01 -0.04 0.00 -0.05 0.01 -0.01 2 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 0.03 0.01 3 6 0.06 0.02 0.00 -0.06 -0.01 -0.01 0.07 0.04 0.00 4 6 -0.03 0.04 -0.01 0.03 -0.03 0.01 -0.05 -0.01 -0.01 5 6 -0.05 -0.01 -0.01 0.05 0.00 0.01 0.01 -0.03 0.00 6 6 0.03 0.00 0.01 -0.03 0.01 -0.01 -0.05 0.04 -0.01 7 1 -0.27 -0.31 0.33 0.00 -0.30 0.42 -0.41 0.01 -0.14 8 1 0.04 0.08 0.00 -0.03 -0.06 0.00 -0.22 -0.35 0.00 9 1 -0.27 -0.02 -0.04 0.29 0.03 0.05 -0.20 0.01 -0.04 10 6 0.01 0.05 0.00 0.03 0.07 -0.01 0.00 -0.01 0.00 11 6 -0.01 0.00 0.00 0.02 -0.01 0.01 0.10 -0.02 0.02 12 1 -0.14 -0.01 -0.02 0.02 0.00 0.00 0.32 0.00 0.05 13 1 0.24 -0.32 0.07 -0.21 0.28 -0.06 0.02 -0.06 0.01 14 1 0.25 -0.04 0.11 -0.27 0.08 -0.21 -0.35 0.03 -0.12 15 8 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.03 -0.04 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 -0.48 -0.25 0.18 -0.47 -0.18 -0.48 0.03 -0.10 19 1 0.17 -0.11 -0.03 -0.20 0.21 0.06 -0.24 0.11 0.05 37 38 39 A A A Frequencies -- 1282.1574 1304.3093 1347.7981 Red. masses -- 2.0799 1.3127 4.2150 Frc consts -- 2.0146 1.3157 4.5113 IR Inten -- 33.1003 16.5134 1.8319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.16 0.07 -0.03 2 6 0.03 -0.05 0.01 0.03 -0.01 0.00 0.10 0.15 0.00 3 6 0.05 0.16 -0.01 0.04 -0.01 0.01 0.21 0.05 0.03 4 6 -0.06 0.13 -0.02 -0.04 -0.01 0.00 0.24 -0.05 0.05 5 6 -0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 -0.11 0.03 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 -0.01 7 1 0.09 -0.04 0.02 0.52 -0.05 0.20 0.14 -0.07 0.09 8 1 -0.08 -0.16 0.00 -0.09 -0.18 0.00 -0.24 -0.11 -0.03 9 1 0.65 0.02 0.11 -0.33 -0.04 -0.05 -0.45 0.10 -0.08 10 6 -0.14 -0.07 -0.03 -0.11 -0.02 -0.03 -0.13 -0.06 -0.02 11 6 0.09 -0.07 0.02 0.06 -0.01 0.01 -0.17 0.07 -0.03 12 1 -0.60 -0.10 -0.09 0.34 0.03 0.05 -0.42 -0.15 -0.05 13 1 0.06 -0.10 0.02 0.17 -0.21 0.05 -0.32 0.16 -0.07 14 1 0.09 0.01 -0.09 -0.18 0.00 -0.04 0.13 0.03 0.03 15 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.01 0.00 16 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.05 0.01 0.03 0.50 -0.07 0.09 0.14 -0.09 0.01 19 1 -0.01 0.10 0.04 -0.12 0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.8573 1535.4072 1645.1964 Red. masses -- 4.6881 4.9101 10.4138 Frc consts -- 6.0328 6.8200 16.6071 IR Inten -- 18.4907 35.4968 0.8173 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.17 0.01 -0.04 0.22 -0.03 0.27 0.40 0.01 2 6 0.06 -0.17 0.03 0.20 -0.04 0.04 -0.35 -0.19 -0.04 3 6 -0.26 0.05 -0.05 -0.17 -0.19 -0.01 0.11 0.31 -0.01 4 6 0.24 0.11 0.03 -0.23 0.16 -0.05 -0.17 -0.43 0.01 5 6 -0.01 -0.18 0.02 0.20 0.08 0.03 0.27 0.13 0.03 6 6 -0.20 0.12 -0.04 0.00 -0.23 0.02 -0.09 -0.19 0.00 7 1 -0.07 0.02 -0.05 0.11 0.05 -0.02 -0.11 -0.04 0.03 8 1 -0.17 -0.52 0.02 -0.18 -0.15 -0.02 -0.02 -0.15 0.01 9 1 -0.09 -0.15 0.00 -0.48 -0.09 -0.07 0.18 -0.07 0.03 10 6 0.07 0.01 0.01 0.04 0.05 0.00 -0.02 -0.04 0.00 11 6 -0.08 0.00 -0.01 0.07 -0.05 0.02 0.00 0.03 0.00 12 1 0.05 -0.14 0.02 -0.49 0.01 -0.08 -0.03 0.03 -0.01 13 1 0.22 -0.47 0.08 -0.21 0.14 -0.05 -0.07 -0.07 -0.01 14 1 0.12 0.00 0.00 0.09 -0.02 0.03 -0.20 0.00 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.04 0.01 0.08 0.06 0.04 -0.08 -0.05 -0.06 19 1 0.03 0.04 0.00 0.07 -0.03 -0.01 -0.07 -0.01 0.00 43 44 45 A A A Frequencies -- 1647.6901 2647.9601 2663.4793 Red. masses -- 10.6579 1.0840 1.0861 Frc consts -- 17.0480 4.4781 4.5395 IR Inten -- 16.8818 51.1800 102.2656 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.13 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 -0.37 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.18 0.24 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.40 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.33 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.15 0.03 0.01 0.09 -0.45 -0.33 0.00 0.00 0.00 8 1 0.08 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.03 0.00 -0.02 0.01 0.08 0.00 0.00 0.00 11 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 12 1 -0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 0.62 0.27 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.01 0.02 0.17 0.34 -0.73 0.00 0.00 0.01 19 1 0.06 -0.02 -0.03 0.00 0.00 0.01 0.06 -0.16 0.71 46 47 48 A A A Frequencies -- 2711.6857 2732.0901 2747.7546 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5291 4.6094 4.7578 IR Inten -- 65.6559 102.8569 26.2035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 7 1 -0.15 0.62 0.51 0.01 -0.03 -0.02 0.00 0.02 0.02 8 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 0.09 9 1 0.00 -0.05 0.01 0.00 0.01 0.00 -0.05 0.61 -0.07 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.11 0.01 -0.02 0.35 -0.04 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 -0.04 14 1 0.00 0.03 0.02 -0.03 0.64 0.33 0.00 0.04 0.02 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 0.20 -0.52 -0.01 -0.01 0.02 0.00 0.01 -0.02 19 1 0.00 0.00 -0.03 -0.05 0.11 -0.67 0.00 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.4852 2757.7595 2767.2914 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.1558 205.9710 130.5939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 2 6 0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 7 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 8 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.26 0.11 9 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.33 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.44 0.04 -0.05 0.68 -0.07 -0.03 0.44 -0.04 13 1 0.51 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 14 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 19 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.918492448.721952931.26763 X 0.99998 0.00115 0.00654 Y -0.00098 0.99966 -0.02610 Z -0.00657 0.02609 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14871 0.73701 0.61569 Zero-point vibrational energy 355785.9 (Joules/Mol) 85.03487 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.00 139.87 203.29 324.43 366.76 (Kelvin) 423.50 487.71 565.49 590.05 628.82 654.36 818.28 883.29 919.63 954.18 1074.86 1140.62 1191.43 1229.98 1256.80 1291.31 1357.98 1397.28 1416.37 1522.24 1539.91 1572.39 1603.72 1656.74 1662.35 1672.58 1732.94 1776.89 1787.96 1791.74 1835.64 1844.74 1876.61 1939.18 2126.30 2209.11 2367.07 2370.66 3809.82 3832.15 3901.51 3930.86 3953.40 3960.21 3967.80 3981.51 Zero-point correction= 0.135512 (Hartree/Particle) Thermal correction to Energy= 0.145012 Thermal correction to Enthalpy= 0.145956 Thermal correction to Gibbs Free Energy= 0.099704 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067004 Sum of electronic and thermal Enthalpies= 0.067948 Sum of electronic and thermal Free Energies= 0.021696 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.997 36.591 97.346 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.219 30.630 25.903 Vibration 1 0.593 1.984 5.981 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.754 1.696 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137853D-45 -45.860584 -105.597897 Total V=0 0.295346D+17 16.470331 37.924339 Vib (Bot) 0.183206D-59 -59.737061 -137.549665 Vib (Bot) 1 0.744870D+01 0.872080 2.008039 Vib (Bot) 2 0.211222D+01 0.324739 0.747740 Vib (Bot) 3 0.143863D+01 0.157949 0.363691 Vib (Bot) 4 0.875170D+00 -0.057907 -0.133337 Vib (Bot) 5 0.763845D+00 -0.116995 -0.269391 Vib (Bot) 6 0.648130D+00 -0.188338 -0.433664 Vib (Bot) 7 0.548141D+00 -0.261108 -0.601223 Vib (Bot) 8 0.455788D+00 -0.341237 -0.785727 Vib (Bot) 9 0.431369D+00 -0.365151 -0.840791 Vib (Bot) 10 0.396465D+00 -0.401796 -0.925168 Vib (Bot) 11 0.375582D+00 -0.425295 -0.979277 Vib (Bot) 12 0.270949D+00 -0.567112 -1.305824 Vib (Bot) 13 0.239737D+00 -0.620266 -1.428214 Vib (V=0) 0.392513D+03 2.593854 5.972571 Vib (V=0) 1 0.796546D+01 0.901211 2.075114 Vib (V=0) 2 0.267059D+01 0.426608 0.982301 Vib (V=0) 3 0.202304D+01 0.306005 0.704602 Vib (V=0) 4 0.150793D+01 0.178381 0.410738 Vib (V=0) 5 0.141294D+01 0.150124 0.345672 Vib (V=0) 6 0.131858D+01 0.120106 0.276555 Vib (V=0) 7 0.124193D+01 0.094097 0.216666 Vib (V=0) 8 0.117657D+01 0.070617 0.162601 Vib (V=0) 9 0.116036D+01 0.064594 0.148733 Vib (V=0) 10 0.113811D+01 0.056184 0.129369 Vib (V=0) 11 0.112535D+01 0.051287 0.118094 Vib (V=0) 12 0.106869D+01 0.028854 0.066438 Vib (V=0) 13 0.105450D+01 0.023048 0.053070 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.878947D+06 5.943962 13.686479 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008813 -0.000010757 0.000007376 2 6 -0.000028072 -0.000007995 0.000003092 3 6 -0.000011479 -0.000068933 -0.000031630 4 6 0.000024827 0.000042258 -0.000005015 5 6 -0.000041592 0.000006209 0.000002114 6 6 0.000011161 0.000016305 -0.000010832 7 1 -0.000002040 -0.000012768 -0.000014988 8 1 -0.000002389 0.000004378 -0.000003079 9 1 0.000001761 0.000001566 -0.000001594 10 6 -0.000006434 0.000005759 0.000052939 11 6 -0.000038151 0.000046737 -0.000006764 12 1 0.000004565 -0.000000040 0.000004578 13 1 -0.000001668 -0.000004775 0.000007666 14 1 0.000003674 -0.000008569 -0.000003623 15 8 0.000033776 -0.000004261 -0.000002909 16 16 0.000013595 -0.000002311 0.000026528 17 8 0.000014088 -0.000000530 -0.000009293 18 1 0.000011551 0.000006598 -0.000014833 19 1 0.000004014 -0.000008870 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068933 RMS 0.000019540 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061046 RMS 0.000011153 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00033 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03426 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08911 0.09104 Eigenvalues --- 0.09385 0.10666 0.10920 0.11173 0.11241 Eigenvalues --- 0.14506 0.15120 0.15697 0.15872 0.16010 Eigenvalues --- 0.16696 0.19261 0.20710 0.24246 0.24997 Eigenvalues --- 0.25241 0.25462 0.26354 0.26495 0.27453 Eigenvalues --- 0.28064 0.28149 0.35819 0.37867 0.40887 Eigenvalues --- 0.48201 0.49714 0.52474 0.53130 0.53993 Eigenvalues --- 0.68859 Angle between quadratic step and forces= 75.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049790 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 0.00000 0.00000 -0.00003 -0.00003 2.63332 R2 2.64562 0.00001 0.00000 0.00003 0.00003 2.64565 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65767 0.00002 0.00000 0.00002 0.00002 2.65769 R5 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 R6 2.65447 0.00006 0.00000 0.00011 0.00011 2.65458 R7 2.84448 0.00003 0.00000 0.00003 0.00003 2.84451 R8 2.66241 0.00003 0.00000 0.00007 0.00007 2.66248 R9 2.81653 0.00001 0.00000 -0.00001 -0.00001 2.81652 R10 2.63294 -0.00001 0.00000 -0.00004 -0.00004 2.63290 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R13 2.09954 0.00002 0.00000 0.00008 0.00008 2.09963 R14 2.69683 0.00003 0.00000 0.00007 0.00007 2.69690 R15 2.10131 -0.00001 0.00000 -0.00007 -0.00007 2.10124 R16 2.09416 -0.00001 0.00000 -0.00007 -0.00007 2.09409 R17 3.44471 0.00004 0.00000 0.00019 0.00019 3.44490 R18 2.09680 0.00000 0.00000 0.00000 0.00000 2.09679 R19 3.18844 0.00001 0.00000 0.00004 0.00004 3.18848 R20 2.76658 -0.00001 0.00000 -0.00004 -0.00004 2.76654 A1 2.08943 0.00001 0.00000 0.00002 0.00002 2.08945 A2 2.09727 0.00000 0.00000 0.00004 0.00004 2.09731 A3 2.09648 -0.00001 0.00000 -0.00006 -0.00006 2.09642 A4 2.10883 0.00000 0.00000 -0.00001 -0.00001 2.10883 A5 2.08580 0.00000 0.00000 0.00004 0.00004 2.08584 A6 2.08855 0.00000 0.00000 -0.00003 -0.00003 2.08852 A7 2.08626 -0.00001 0.00000 0.00000 0.00000 2.08626 A8 2.03638 0.00003 0.00000 0.00013 0.00013 2.03651 A9 2.16020 -0.00002 0.00000 -0.00014 -0.00014 2.16006 A10 2.08048 -0.00001 0.00000 -0.00003 -0.00003 2.08045 A11 2.14538 0.00001 0.00000 0.00010 0.00010 2.14548 A12 2.05715 0.00000 0.00000 -0.00007 -0.00007 2.05707 A13 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A14 2.08780 0.00000 0.00000 -0.00005 -0.00005 2.08774 A15 2.08670 0.00001 0.00000 0.00006 0.00006 2.08676 A16 2.09268 0.00001 0.00000 0.00002 0.00002 2.09271 A17 2.09486 -0.00001 0.00000 -0.00007 -0.00007 2.09479 A18 2.09564 0.00000 0.00000 0.00005 0.00005 2.09569 A19 1.95189 -0.00001 0.00000 -0.00006 -0.00006 1.95183 A20 2.00153 0.00001 0.00000 0.00005 0.00005 2.00158 A21 1.92863 0.00001 0.00000 0.00012 0.00012 1.92875 A22 1.78360 0.00000 0.00000 -0.00004 -0.00004 1.78357 A23 1.90899 0.00000 0.00000 -0.00002 -0.00002 1.90897 A24 1.88241 -0.00001 0.00000 -0.00007 -0.00007 1.88234 A25 1.93639 0.00000 0.00000 0.00006 0.00006 1.93645 A26 1.98416 0.00000 0.00000 0.00009 0.00009 1.98425 A27 1.91356 0.00000 0.00000 -0.00007 -0.00007 1.91348 A28 1.89562 0.00000 0.00000 -0.00003 -0.00003 1.89559 A29 1.85339 0.00000 0.00000 0.00013 0.00013 1.85352 A30 1.87522 0.00000 0.00000 -0.00019 -0.00019 1.87503 A31 2.05607 0.00000 0.00000 -0.00004 -0.00004 2.05603 A32 1.69649 0.00000 0.00000 0.00010 0.00010 1.69659 A33 1.87756 0.00002 0.00000 0.00012 0.00012 1.87767 A34 1.91643 0.00000 0.00000 -0.00005 -0.00005 1.91639 D1 -0.00336 0.00000 0.00000 -0.00005 -0.00005 -0.00340 D2 3.13603 0.00000 0.00000 -0.00007 -0.00007 3.13596 D3 3.14092 0.00000 0.00000 -0.00006 -0.00006 3.14086 D4 -0.00288 0.00000 0.00000 -0.00009 -0.00009 -0.00297 D5 0.00168 0.00000 0.00000 0.00017 0.00017 0.00185 D6 -3.13794 0.00000 0.00000 0.00033 0.00033 -3.13762 D7 3.14059 0.00000 0.00000 0.00019 0.00019 3.14078 D8 0.00097 0.00000 0.00000 0.00034 0.00034 0.00131 D9 0.00350 0.00000 0.00000 -0.00020 -0.00020 0.00330 D10 3.11775 -0.00001 0.00000 -0.00062 -0.00062 3.11714 D11 -3.13588 0.00000 0.00000 -0.00018 -0.00018 -3.13606 D12 -0.02163 -0.00001 0.00000 -0.00059 -0.00059 -0.02222 D13 -0.00196 0.00000 0.00000 0.00032 0.00032 -0.00164 D14 -3.12275 0.00000 0.00000 0.00035 0.00035 -3.12240 D15 -3.11416 0.00001 0.00000 0.00076 0.00076 -3.11340 D16 0.04823 0.00000 0.00000 0.00079 0.00079 0.04902 D17 0.91617 0.00000 0.00000 -0.00059 -0.00059 0.91557 D18 2.93646 0.00000 0.00000 -0.00065 -0.00065 2.93581 D19 -1.21491 0.00000 0.00000 -0.00062 -0.00062 -1.21552 D20 -2.25404 0.00000 0.00000 -0.00103 -0.00103 -2.25507 D21 -0.23375 -0.00001 0.00000 -0.00108 -0.00108 -0.23483 D22 1.89807 -0.00001 0.00000 -0.00105 -0.00105 1.89702 D23 0.00033 0.00000 0.00000 -0.00020 -0.00020 0.00014 D24 3.13896 0.00000 0.00000 -0.00029 -0.00029 3.13867 D25 3.12217 0.00000 0.00000 -0.00022 -0.00022 3.12195 D26 -0.02239 0.00000 0.00000 -0.00031 -0.00031 -0.02270 D27 -2.54716 0.00000 0.00000 -0.00003 -0.00003 -2.54720 D28 -0.40467 0.00000 0.00000 0.00005 0.00005 -0.40463 D29 1.69441 0.00000 0.00000 -0.00018 -0.00018 1.69422 D30 0.61497 0.00000 0.00000 -0.00001 -0.00001 0.61496 D31 2.75746 0.00000 0.00000 0.00007 0.00007 2.75754 D32 -1.42665 -0.00001 0.00000 -0.00016 -0.00016 -1.42680 D33 -0.00019 0.00000 0.00000 -0.00005 -0.00005 -0.00024 D34 3.13944 0.00000 0.00000 -0.00020 -0.00020 3.13924 D35 -3.13881 0.00000 0.00000 0.00004 0.00004 -3.13877 D36 0.00081 0.00000 0.00000 -0.00011 -0.00011 0.00070 D37 0.84702 0.00001 0.00000 0.00054 0.00054 0.84756 D38 2.96240 0.00000 0.00000 0.00047 0.00047 2.96287 D39 -1.30969 -0.00001 0.00000 0.00041 0.00041 -1.30928 D40 0.79693 0.00000 0.00000 -0.00046 -0.00046 0.79647 D41 -1.18346 0.00000 0.00000 -0.00048 -0.00048 -1.18394 D42 2.96166 0.00000 0.00000 -0.00034 -0.00034 2.96133 D43 0.98127 0.00000 0.00000 -0.00036 -0.00036 0.98091 D44 -1.32365 0.00000 0.00000 -0.00029 -0.00029 -1.32394 D45 2.97915 0.00000 0.00000 -0.00032 -0.00032 2.97883 D46 -1.06476 0.00000 0.00000 0.00022 0.00022 -1.06454 D47 0.88398 0.00002 0.00000 0.00038 0.00038 0.88435 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001828 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-4.451834D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RPM6|ZDO|C8H8O2S1|YG5515|18-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.9112659974,-1.0383817854,-0.7879027045|C, -1.5999034925,-1.5085213864,-0.8219533196|C,-0.5143803987,-0.614797644 8,-0.8501993912|C,-0.7562178119,0.7688711686,-0.8397002429|C,-2.085585 2864,1.2340863123,-0.80337445|C,-3.1541526239,0.3403527339,-0.77757234 3|H,0.9774385636,-1.9799765297,-1.6594628287|H,-3.7432149745,-1.739620 4319,-0.7668877003|H,-1.4145940341,-2.5824872526,-0.8246230322|C,0.862 2464164,-1.2235814356,-0.8538681457|C,0.3353572757,1.7823842809,-0.891 383479|H,-2.2808210349,2.3052218821,-0.7925431568|H,-4.1766665227,0.71 32366161,-0.7475616156|H,0.0701705088,2.6807930702,-0.2992641127|O,1.9 176361429,-0.3085893193,-1.1463838198|S,1.9447160018,1.155584599,-0.30 83640674|O,1.8274912913,0.9063579563,1.1295045405|H,1.0822743199,-1.69 49058255,0.1289360716|H,0.4724719968,2.1298288617,-1.9362002127||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=1.337e-009|RMSF=1.954 e-005|ZeroPoint=0.1355117|Thermal=0.1450123|Dipole=-0.525634,0.3491061 ,-1.0755548|DipoleDeriv=-0.3243439,-0.0512295,-0.0039213,0.0123066,-0. 2218641,-0.0037549,0.000095,-0.0020887,-0.1793094,-0.0281116,0.0323802 ,-0.0050465,0.0589934,-0.2020343,-0.0037722,0.003277,-0.0023534,-0.143 0549,-0.0942296,-0.09924,0.019106,-0.3066296,-0.1660769,0.0134503,0.01 95062,0.0169279,-0.0692385,0.2461529,0.2299741,0.0274552,0.5130593,0.1 943528,0.0356435,-0.0590695,-0.0137869,0.1367421,-0.2093487,-0.0950043 ,-0.0178613,0.0136844,-0.2994488,-0.0059936,0.00443,0.0071113,-0.21932 07,-0.241562,0.0634965,-0.0043783,-0.0481637,-0.0413143,0.0036325,0.00 68019,-0.0011454,-0.1175196,0.0630541,-0.1162716,-0.0375471,-0.0725557 ,0.1311282,0.0377077,-0.0075951,0.1059505,0.2009419,0.2322652,0.110999 5,0.0029873,0.1298231,0.1774804,0.0011177,-0.003368,-0.0033024,0.15536 04,0.079687,-0.0188513,0.0022403,-0.0090992,0.2851485,0.0043793,0.0002 778,-0.0016844,0.1465857,0.4897569,0.3226388,0.0483909,0.2989441,-0.04 13749,-0.1220536,-0.1104622,-0.2376191,-0.1966224,-0.8874534,0.0882659 ,-0.1146271,-0.2264839,-0.7622447,0.0803638,-0.0858397,0.1104149,-0.79 19825,0.1043069,-0.0474237,0.0036745,-0.0644681,0.2743907,-0.0054484,- 0.0014155,0.0007352,0.1568151,0.2921445,-0.0660229,0.0010104,-0.081745 7,0.1021471,-0.0011918,-0.0063567,0.0016761,0.1478147,0.1672493,-0.021 7913,-0.0037922,-0.0243237,0.2970691,-0.0064237,-0.0719783,0.0472456,0 .1893285,-0.8326973,-0.357039,-0.124603,-0.0952449,-0.9150797,-0.19218 66,0.0467605,-0.0813339,-0.5957079,1.5507948,0.0968162,0.0329087,-0.11 09592,1.3832782,0.084656,0.8175301,0.5556813,1.7588397,-0.7464984,-0.0 414185,0.1870961,0.0476412,-0.5519824,0.1312428,-0.6333958,-0.3444856, -1.0269311,0.0413234,-0.0352791,0.0123665,-0.0626808,0.1384876,-0.0236 384,0.0559654,-0.0718647,0.1602935,0.0974782,0.005025,-0.0254574,0.027 9439,0.2179629,-0.027677,0.0247481,-0.0860579,0.2870062|Polar=118.3894 029,2.9973443,102.6089508,6.8217336,6.3068436,51.4410172|HyperPolar=-2 6.5886413,-101.858574,-48.443283,79.2904775,20.5015371,4.665706,57.743 4621,8.9818666,35.7986924,-106.5095604|PG=C01 [X(C8H8O2S1)]|NImag=0||0 .64017374,-0.02235197,0.63552819,-0.01291742,0.00166831,0.14059401,-0. 30692570,0.00855814,0.00603521,0.66879376,0.14066744,-0.12190698,-0.00 346274,-0.00882989,0.60030291,0.00595125,0.00025938,-0.06423195,-0.012 69886,0.00025036,0.14164002,-0.08779019,0.02225950,0.00249028,-0.21025 986,-0.16490604,0.00347551,0.66556140,-0.08594001,0.09441102,0.0023650 3,-0.04226114,-0.18024054,0.00077031,-0.01580035,0.67379983,0.00211227 ,-0.00057502,0.00531111,0.00403431,0.00443170,-0.06443654,-0.00902256, -0.00266406,0.16046087,-0.05319885,0.05592776,0.00137181,0.07714633,-0 .00822056,-0.00233554,-0.09694288,-0.02476405,0.00146768,0.65343094,0. 05424723,-0.07099545,-0.00152115,-0.11589185,-0.06750887,0.00299877,0. 10033891,-0.29790989,-0.00285362,0.02020639,0.68335965,0.00149542,-0.0 0176316,-0.00332897,-0.00229884,0.00009624,0.00465980,0.00115069,0.000 30151,-0.06396623,-0.01699729,-0.00348637,0.16403727,0.07908055,-0.117 87399,-0.00218580,-0.11322897,-0.01763182,0.00338887,0.02077026,0.1462 0985,-0.00006414,-0.26805974,0.00583739,0.00469086,0.64985278,-0.00860 216,-0.07216543,0.00012640,-0.01941542,-0.01216493,0.00049435,0.041100 94,-0.01109838,-0.00088814,0.13007337,-0.11661624,-0.00391211,0.030700 33,0.61547239,-0.00185264,0.00257929,0.00654693,0.00248081,0.00055961, -0.00307542,0.00013998,-0.00356805,0.00488638,0.00539284,-0.00098809,- 0.06522174,-0.01374213,0.00122395,0.14025061,-0.10230897,0.10449164,0. 00134109,0.02021834,0.04223747,-0.00055218,-0.02033825,-0.03433710,0.0 0053153,-0.08592679,0.01943068,0.00247888,-0.23681626,-0.18265823,0.00 428681,0.62429430,-0.02957351,-0.30942553,-0.00003346,0.15185047,-0.01 355294,-0.00445119,-0.03703081,-0.10380657,0.00070361,-0.08971150,0.09 389741,0.00274478,-0.05023492,-0.19260369,0.00121427,0.01993759,0.6522 4820,0.00102805,-0.00342324,-0.06535831,-0.00000735,-0.00125547,0.0063 0161,0.00025315,0.00075185,-0.00297388,0.00241022,-0.00034962,0.004587 72,0.00433771,0.00451058,-0.06413911,-0.01300236,0.00106481,0.14189787 ,0.00023407,-0.00018572,-0.00027813,-0.00198782,0.00062917,0.00043740, -0.01267647,0.02199610,0.01659921,-0.00194751,-0.00021922,0.00023108,- 0.00017891,0.00044200,-0.00071703,0.00005446,0.00018639,-0.00000289,0. 05224794,-0.00009503,0.00004902,0.00042906,-0.00005085,-0.00006665,-0. 00024860,0.01561999,-0.01333568,-0.01262619,0.00038507,0.00006546,-0.0 0001376,0.00032622,-0.00009117,0.00027079,-0.00027520,-0.00014149,-0.0 0000050,-0.01061677,0.15038539,-0.00002551,-0.00018086,-0.00008317,0.0 0036661,0.00008641,-0.00005257,0.00738809,-0.00652559,-0.00021237,-0.0 0030845,0.00002306,-0.00008974,-0.00014270,0.00009874,-0.00006121,-0.0 0001486,0.00010673,-0.00000392,-0.01729597,0.11033588,0.14688582,-0.14 243151,-0.09141623,0.00257073,-0.04057377,-0.01336514,0.00114890,-0.00 243854,0.00174455,0.00019240,0.00012893,-0.00029563,0.00002997,0.00000 956,0.00078583,0.00016458,0.00300530,-0.00608140,0.00000836,-0.0000031 1,0.00001795,0.00001608,0.18215300,-0.09132421,-0.11125700,0.00232875, 0.00117117,0.00620631,-0.00006264,0.00101775,-0.00021765,-0.00001101,0 .00003101,-0.00006743,0.00001935,0.00108443,-0.00291128,-0.00004397,-0 .02064177,-0.03656289,0.00044390,-0.00001108,0.00005955,0.00005661,0.1 0794126,0.14468250,0.00252309,0.00231034,-0.04147227,0.00120331,0.0003 2219,0.00529069,0.00022586,-0.00005667,0.00549834,0.00002288,0.0000516 5,0.00030569,0.00013401,-0.00006898,0.00513600,0.00001975,0.00007725,0 .00553320,0.00003513,-0.00001334,0.00003292,-0.00400681,-0.00263425,0. 02355292,-0.01522705,0.03139100,0.00049737,-0.03911206,0.03071196,-0.0 0011294,-0.00026395,-0.02499197,0.00014870,-0.00203066,-0.00071740,0.0 0017729,0.00022095,-0.00016566,0.00001124,-0.00300398,0.00069677,0.000 22474,-0.00058629,-0.00016243,0.00030418,-0.00056253,0.00068934,-0.000 02028,0.06270327,0.01709039,-0.01908793,-0.00043627,0.03098820,-0.2133 5128,-0.00047428,-0.01058634,-0.03251940,0.00025954,-0.00187326,-0.001 20844,0.00011960,-0.00002111,0.00069149,-0.00004085,0.00104535,-0.0001 3037,-0.00000380,-0.00024796,0.00028081,0.00016682,0.00037666,0.000730 97,-0.00000798,-0.03584742,0.26581396,0.00055647,-0.00079954,0.0058287 2,-0.00019601,-0.00052576,-0.04187793,0.00027896,0.00075697,0.00579664 ,0.00017443,-0.00001136,0.00528538,-0.00004058,-0.00000323,0.00008795, 0.00023890,-0.00001071,0.00556684,0.00032259,-0.00009018,0.00016468,-0 .00001658,-0.00001230,-0.00131888,-0.00099957,0.00054998,0.02334243,0. 00067648,-0.00287601,0.00022033,-0.04872576,-0.00479184,0.00105446,-0. 18727401,0.07230244,-0.00121253,-0.00978551,0.02357207,0.00007246,-0.0 0045416,-0.00106039,-0.00012412,0.00069615,0.00098468,0.00004375,-0.03 252726,0.01383054,0.01454029,-0.00035413,-0.00006875,-0.00002321,-0.00 192044,-0.00165932,-0.00008134,0.47229872,-0.00196477,-0.00140836,-0.0 0005445,-0.00953565,0.00740500,0.00013370,0.06537195,-0.08821437,0.000 90746,0.03107350,-0.02186066,-0.00036115,-0.00115017,-0.00295701,-0.00 002415,0.00072753,0.00007343,0.00002077,0.01528025,-0.10693999,-0.0874 6880,-0.00032451,0.00010305,0.00000486,-0.00161090,-0.00075988,-0.0000 4564,-0.00462318,0.43733230,0.00032323,0.00002584,0.00482064,0.0002409 8,0.00016495,0.00506028,-0.00075347,-0.00079657,-0.06026811,-0.0004108 7,-0.00137507,0.00461603,0.00052170,0.00018439,0.00560809,-0.00019287, 0.00011824,0.00004896,0.01538173,-0.08298749,-0.12782354,0.00000017,0. 00001765,-0.00027512,0.00007130,0.00006936,-0.00137950,-0.01679375,0.0 0562460,0.39459568,0.00021335,-0.00111989,0.00001523,0.00077729,-0.000 13831,0.00036885,0.00005790,-0.01211238,-0.00080130,-0.15466228,-0.094 23103,0.00489645,-0.04948677,-0.01946221,0.00262525,-0.00230907,0.0029 4014,0.00021300,0.00094625,0.00051680,-0.00052947,0.00035573,0.0002473 8,-0.00007677,-0.00021637,0.00044107,-0.00000124,-0.00618322,-0.000701 59,0.00323049,0.39975659,-0.00107379,0.00005681,-0.00004956,0.00243853 ,-0.00232270,0.00029425,-0.02280098,-0.03851926,0.00117532,-0.09850120 ,-0.14400218,0.00264855,-0.01056997,0.00529967,0.00028548,0.00112080,0 .00044361,-0.00009005,0.00037995,0.00093927,-0.00010203,0.00034748,0.0 0031641,-0.00001510,-0.00057778,-0.00010169,-0.00000264,0.00055008,0.0 0017484,0.00168703,0.05997102,0.43275125,0.00024701,0.00017177,0.00018 094,0.00001860,-0.00048932,0.00556548,-0.00055645,0.00084551,0.0046441 0,0.00530942,0.00296436,-0.06071304,0.00237586,0.00018480,0.00668720,- 0.00014190,-0.00012266,0.00500889,0.00046743,0.00024578,-0.00041358,-0 .00009815,-0.00006136,-0.00093887,-0.00009436,-0.00000610,-0.00048547, -0.00012065,0.00230949,-0.00066252,-0.02166039,0.01085301,0.37706284,- 0.00201743,-0.00149690,0.00021776,0.00008355,-0.00005729,-0.00000421,- 0.00281675,0.00059565,0.00019434,-0.01556114,0.03109818,0.00079787,-0. 03994055,0.03310716,0.00009300,-0.00000372,-0.02427755,0.00003386,-0.0 0008776,0.00001229,-0.00000822,0.00015156,-0.00035648,-0.00001491,-0.0 0000441,0.00004286,-0.00002356,0.00007901,0.00052914,-0.00003667,-0.00 153036,0.00021801,0.00010731,0.06318766,-0.00194918,-0.00073215,-0.000 00400,0.00014881,0.00074868,0.00003133,0.00095632,-0.00062924,-0.00005 332,0.01720282,-0.01662149,-0.00057681,0.03310659,-0.21319817,-0.00188 059,-0.01035403,-0.03472297,0.00016236,0.00000653,-0.00003812,-0.00002 426,-0.00003241,-0.00033022,-0.00000328,0.00004154,-0.00023354,-0.0000 0083,0.00028551,-0.00000101,-0.00005808,0.00011224,-0.00108382,0.00017 040,-0.03835767,0.26576514,0.00019875,0.00003712,0.00555891,0.00000842 ,0.00000556,0.00007470,0.00024431,-0.00004234,0.00512629,0.00055569,-0 .00090112,0.00593411,0.00013456,-0.00186834,-0.04140518,0.00010124,0.0 0050370,0.00564863,0.00003504,-0.00001868,0.00002798,-0.00001171,0.000 00960,-0.00029286,-0.00001965,-0.00000178,-0.00081682,-0.00003497,-0.0 0005222,-0.00039710,-0.00000369,0.00008864,-0.00196509,-0.00116956,0.0 0223944,0.02316402,-0.01010710,0.01539509,0.00045378,0.00001732,0.0004 1344,0.00015794,0.00043663,0.00016323,-0.00005826,-0.00150449,-0.00215 410,0.00023811,-0.03877416,-0.00309719,0.00116557,-0.19737290,0.059743 52,0.00459605,0.00000980,0.00009628,0.00004008,0.00083455,0.00012384,- 0.00005103,-0.00002683,0.00014405,-0.00001084,-0.00034079,-0.00026829, 0.00009019,-0.00016132,0.00033715,-0.00002231,-0.00007787,-0.00066846, -0.00003800,0.24692854,0.03018388,-0.02321561,-0.00093248,0.00015984,- 0.00318415,-0.00001903,-0.00015095,0.00015917,0.00002005,-0.00106531,- 0.00138376,-0.00001894,-0.01788854,0.00460066,0.00053229,0.05959260,-0 .05595615,-0.00173590,-0.00000438,-0.00003576,-0.00001431,0.00042774,- 0.00065212,-0.00001111,0.00047108,-0.00014859,-0.00000709,0.00010170,0 .00010172,-0.00002696,-0.00064850,-0.00005780,-0.00001103,-0.00098624, 0.00024428,0.00003094,-0.07019405,0.07948649,0.00051754,-0.00050517,0. 00570975,0.00015064,-0.00003589,0.00518902,-0.00001475,-0.00004380,0.0 0023591,0.00015160,0.00009294,0.00571540,0.00119603,0.00008043,0.00549 517,0.00455804,-0.00175393,-0.04208683,0.00007936,-0.00006123,0.000015 92,-0.00004814,-0.00000113,-0.00113791,-0.00000036,-0.00000904,-0.0003 5951,-0.00000304,0.00001511,-0.00087219,-0.00004931,0.00000766,-0.0004 9141,-0.00003925,0.00002492,-0.00134377,-0.00646779,0.00214447,0.02379 572,-0.00003609,-0.00004752,-0.00001350,0.00006309,-0.00025911,0.00044 552,-0.00166758,-0.00140510,0.00011778,0.00332487,-0.01884620,-0.00890 945,-0.00214614,-0.00143289,-0.00024317,0.00015506,0.00018259,0.000099 76,-0.00014847,-0.00009517,0.00007857,-0.00000587,0.00000635,-0.000036 88,-0.00004576,-0.00008518,-0.00001877,0.00026601,-0.00028656,-0.00056 906,-0.04411710,0.03790079,0.02529528,-0.00098746,-0.00016513,-0.00023 421,-0.00001196,0.00001398,-0.00002373,0.05950855,0.00028411,-0.000010 87,0.00001052,-0.00013913,-0.00032989,0.00034213,-0.00099015,-0.000454 99,-0.00005929,-0.01040616,-0.03094045,-0.01308874,-0.00097797,-0.0006 6922,-0.00037256,0.00023369,-0.00002104,0.00030211,0.00003053,-0.00003 604,-0.00006748,-0.00008939,-0.00007446,-0.00005669,-0.00002781,-0.000 06620,-0.00002110,-0.00011647,0.00020140,0.00005924,0.03372906,-0.1497 4366,-0.07860333,-0.00033258,0.00051344,-0.00017934,-0.00005291,0.0000 9170,-0.00001984,-0.03937283,0.19016090,-0.00011965,0.00005294,-0.0000 1240,0.00014658,0.00015710,-0.00005087,0.00033832,-0.00006617,0.000040 86,-0.00291142,-0.00661658,0.00245089,-0.00047463,-0.00007031,-0.00007 615,0.00008428,-0.00014133,-0.00004082,-0.00003458,-0.00003414,0.00001 477,0.00001127,0.00000950,0.00001901,0.00001461,0.00000557,0.00000946, -0.00015093,-0.00045684,-0.00006035,0.02275282,-0.07783609,-0.08518534 ,-0.00030678,-0.00002839,0.00034723,-0.00000584,0.00002892,0.00003612, -0.02605863,0.09727837,0.09531101,-0.00131693,-0.00050009,-0.00023202, -0.00367999,0.00258330,0.00016406,-0.04683798,-0.01784665,0.00748424,- 0.00028727,-0.00358264,0.00073922,0.00071621,0.00096711,-0.00006275,-0 .00034968,-0.00029448,-0.00004422,-0.00463037,-0.01586023,-0.00621032, 0.00005291,0.00035512,-0.00000584,0.00008012,0.00060221,0.00004931,-0. 15088348,-0.09065850,0.04986587,0.00592887,0.02188254,0.00666162,-0.00 003929,-0.00039247,-0.00001119,0.00038736,-0.00010771,0.00000245,-0.00 301228,0.00088765,-0.00117371,0.24374464,-0.00009275,0.00054706,0.0000 8153,-0.00019383,0.00117448,-0.00011469,-0.00969567,0.00626277,-0.0003 7157,-0.00411487,-0.00557466,0.00001501,0.00158795,0.00127760,0.000289 05,-0.00056079,-0.00010383,-0.00006287,-0.02394382,-0.03433195,-0.0060 8785,-0.00011385,0.00001023,0.00002849,0.00047373,0.00002147,0.0000207 8,-0.08482115,-0.11805472,0.03451108,0.02039807,-0.01702210,-0.0065708 8,-0.00027931,-0.00016843,-0.00001239,0.00025986,-0.00003903,-0.000048 76,0.00118939,0.00018915,0.00158824,0.12448784,0.30528140,0.00002128,0 .00018985,0.00008711,0.00011360,-0.00018075,0.00026895,0.00513107,0.00 105934,0.00317812,-0.00095533,-0.00095550,-0.00042393,0.00025166,0.000 11559,0.00004391,-0.00005567,-0.00007446,0.00001728,-0.01208735,-0.016 53772,0.00385889,-0.00004078,-0.00004037,-0.00005004,0.00000047,-0.000 02455,-0.00013937,0.04816483,0.03060020,-0.05384013,0.00179461,-0.0041 7757,0.00280722,-0.00007246,0.00005026,-0.00008303,-0.00001095,0.00001 564,-0.00003690,0.00038289,0.00028648,0.00043950,-0.07127335,0.0301144 2,0.12407832,0.00060219,0.00053214,0.00007335,-0.00062516,0.00085880,0 .00023193,-0.00016596,-0.00068599,-0.00058089,-0.03619547,-0.00234268, -0.00856975,0.00016296,-0.00146293,-0.00003208,-0.00037269,-0.00000667 ,0.00041243,-0.00337198,-0.00380770,0.00171317,-0.00045214,-0.00036440 ,-0.00004761,0.00039947,-0.00040396,-0.00007114,0.00363953,-0.01926019 ,-0.01491192,-0.12315465,0.00521975,-0.01267500,-0.00013005,0.00027569 ,-0.00029255,-0.00034977,0.00010572,-0.00002726,-0.01406699,0.01781684 ,-0.00084672,-0.04070716,-0.00719879,0.01072904,0.25682171,0.00013744, -0.00054575,-0.00000019,0.00137985,-0.00074218,0.00023606,-0.00029281, -0.00046351,-0.00056788,-0.00068666,0.01068179,-0.00272762,-0.00272988 ,-0.00257760,0.00003694,0.00031991,0.00033919,0.00019218,-0.00338747,- 0.00339819,0.00078352,0.00013197,0.00002687,-0.00004990,-0.00023838,-0 .00000407,-0.00005750,-0.02506614,-0.04627212,-0.01718614,0.01095250,- 0.03851449,0.00566134,0.00050713,0.00033630,0.00001454,-0.00031123,-0. 00000319,0.00001089,0.02047723,-0.01271326,0.00120238,-0.01441322,-0.1 1771446,-0.04232208,0.01874920,0.24991062,0.00073945,0.00014966,-0.000 17605,0.00015293,-0.00018160,-0.00031051,0.00211198,0.00099476,-0.0004 2309,-0.00829327,-0.00350703,0.00327725,0.00106734,0.00022130,-0.00066 561,0.00048000,0.00001229,-0.00021118,0.00169545,0.00033768,-0.0006913 8,-0.00026115,-0.00029352,0.00015402,0.00002553,-0.00031258,0.00029003 ,-0.01875270,-0.01389327,0.00416366,-0.02006562,0.00544853,-0.04109418 ,-0.00014403,0.00037578,0.00045822,-0.00031083,0.00019268,0.00017107,0 .00397570,-0.00056709,0.00873464,0.00789087,-0.05035884,-0.05158336,0. 00405943,-0.03274026,0.51224783,-0.00010242,-0.00010909,-0.00008153,0. 00010822,-0.00016300,-0.00018401,-0.00008465,-0.00029625,-0.00036965,0 .00077234,-0.00077707,0.00081508,0.00008656,0.00040102,-0.00028682,0.0 0008217,-0.00003059,-0.00011496,0.00046497,0.00044564,-0.00023171,0.00 012312,0.00009285,0.00006440,-0.00006285,0.00013531,0.00010953,-0.0024 0866,-0.00037042,0.00075728,0.00672909,0.00940320,-0.02435267,0.000030 87,-0.00008656,0.00022682,0.00011409,-0.00001805,0.00006071,0.00008868 ,-0.00068833,0.00153687,0.00830145,0.00437208,-0.00087847,-0.04004714, -0.01559636,0.04274560,0.02994984,0.00006077,0.00021076,-0.00002738,-0 .00010959,-0.00000225,-0.00008219,0.00018275,0.00042703,-0.00049195,-0 .00128931,-0.00112896,0.00025675,0.00045794,0.00034559,0.00001128,-0.0 0014521,-0.00002171,-0.00002958,0.00125814,0.00097878,-0.00035245,-0.0 0003467,-0.00004023,0.00002950,0.00004992,-0.00005017,0.00010200,-0.00 075734,0.00120842,0.00238873,0.00718174,0.00022169,0.00946859,-0.00011 138,-0.00011726,-0.00001490,0.00005834,-0.00001577,0.00000903,-0.00038 821,0.00023887,-0.00030392,0.00541995,-0.00089384,-0.02133523,-0.01389 119,-0.03404420,0.07815241,0.00109520,0.03209932,-0.00069734,-0.000207 58,0.00007975,0.00012261,0.00012937,0.00012961,-0.00081790,-0.00111056 ,0.00023392,0.00250145,0.00373719,-0.00122102,-0.00106274,-0.00021371, 0.00030386,-0.00027925,-0.00006346,0.00016089,-0.00120175,-0.00026393, 0.00078747,0.00030990,0.00029368,-0.00008319,-0.00002214,0.00028527,-0 .00013309,0.00487522,0.00091686,-0.00463981,-0.01441023,0.00824215,-0. 01783130,0.00022478,-0.00038978,-0.00019190,0.00028092,-0.00016744,-0. 00009131,0.00035935,-0.00202974,-0.00244290,-0.00294951,-0.01627204,-0 .01726890,0.03340971,0.07595644,-0.42211713,-0.01903915,-0.06921050,0. 46411350,0.00040625,-0.00033682,0.00044733,-0.00175755,0.00025253,-0.0 0024803,-0.01692418,0.01760683,-0.02099064,-0.00114459,-0.00024833,-0. 00018104,-0.00038514,0.00016466,0.00090601,0.00006783,0.00040175,0.000 00052,0.00429099,-0.00024160,0.00028441,-0.00000530,-0.00000783,-0.000 05393,-0.00034820,-0.00008525,-0.00030129,-0.03711875,0.01761132,-0.03 667081,0.00018024,-0.00021367,-0.00007010,-0.00005408,0.00001280,-0.00 004638,0.00002239,-0.00001315,-0.00011337,-0.00004210,0.00002339,-0.00 002125,-0.00670344,-0.02128869,0.01785497,0.00018499,0.00119102,0.0022 7438,-0.00010384,0.00033172,-0.00006916,0.05939241,0.00023490,-0.00011 799,-0.00047431,-0.00033978,-0.00044282,0.00017980,0.01593444,-0.00706 041,0.01376345,0.00082243,0.00025150,-0.00005273,-0.00008636,-0.000213 52,-0.00030250,-0.00013803,0.00016768,-0.00001681,-0.00159668,0.005735 29,-0.01084962,0.00002828,0.00002284,0.00001030,-0.00019846,0.00016378 ,0.00009610,0.01424364,-0.05976907,0.05739491,-0.00022136,0.00023357,- 0.00007039,0.00002216,-0.00001176,0.00003809,0.00007447,-0.00002956,0. 00006461,0.00000588,-0.00004083,-0.00000447,-0.01278133,-0.02149424,0. 02372483,-0.00144041,-0.00203988,0.00218642,0.00055051,0.00070951,0.00 059428,-0.01514997,0.08402810,0.00000866,0.00007600,-0.00000994,-0.000 00025,-0.00001267,-0.00010869,-0.01168801,0.00744747,-0.00306178,0.000 61750,-0.00009178,-0.00008972,-0.00012961,-0.00013121,-0.00009499,0.00 016931,-0.00002621,-0.00000817,-0.00361640,0.00130714,-0.02253189,-0.0 0001639,-0.00005846,0.00003077,-0.00018405,-0.00016567,0.00009823,-0.0 3192790,0.06175973,-0.16838947,-0.00008816,-0.00014931,-0.00019686,0.0 0001962,0.00003896,0.00002787,-0.00008431,0.00002807,0.00001464,-0.000 00575,0.00001052,0.00002616,0.00952333,0.01503082,-0.01022134,-0.00006 851,-0.00028015,0.00263621,0.00050762,0.00152601,-0.00132410,0.0369970 8,-0.08634864,0.20321664,0.00008012,-0.00024554,-0.00002590,-0.0003381 6,0.00000815,-0.00068909,-0.00034234,-0.00017347,0.00021803,-0.0075502 7,-0.01542835,0.01914259,-0.00143573,-0.00038774,-0.00020454,0.0002312 4,0.00032398,-0.00048968,-0.00010197,-0.00004601,0.00003563,0.00001218 ,0.00001406,0.00010852,0.00000756,-0.00005604,0.00003074,0.00031875,0. 00016089,-0.00014273,-0.03312419,-0.00603223,0.01930983,-0.00028223,-0 .00014310,0.00035697,-0.00002317,0.00002007,0.00007066,0.00288137,0.00 018858,0.00721928,-0.00076317,-0.00046344,0.00093064,-0.00217285,0.008 87395,-0.01939290,-0.00404172,0.00063135,-0.00153465,0.00004190,0.0000 3554,-0.00003401,0.04660264,0.00005852,0.00006873,-0.00001447,0.000076 34,-0.00001969,-0.00053589,-0.00053133,-0.00059410,-0.00010138,-0.0150 9164,-0.01243515,0.01980009,-0.00014328,-0.00042010,0.00021867,-0.0000 2780,-0.00012513,-0.00048100,0.00000404,-0.00007866,0.00001518,-0.0000 4853,-0.00004512,0.00008275,0.00001302,-0.00004078,0.00006220,-0.00002 969,-0.00036245,0.00018370,-0.00785342,-0.04907071,0.05305896,0.000122 82,0.00028055,0.00012364,-0.00006285,0.00003820,0.00002872,0.00260771, 0.00370570,-0.01476426,-0.00074756,0.00063021,-0.00050819,0.00730504,- 0.00225635,0.01377942,0.00164013,-0.00012829,-0.00022280,-0.00001068,- 0.00009138,0.00003987,0.01271958,0.06094511,-0.00011421,-0.00006144,-0 .00004131,0.00013225,-0.00005779,-0.00003767,-0.00037586,-0.00042435,- 0.00006762,0.01223238,0.01279378,-0.00581854,-0.00024933,-0.00008259,- 0.00030361,-0.00005277,0.00012519,0.00004833,-0.00004966,-0.00003086,0 .00017492,0.00004751,0.00004008,0.00001623,-0.00002198,0.00002653,0.00 004050,0.00025427,0.00006493,-0.00030749,0.02178951,0.05169086,-0.1919 8028,0.00013086,-0.00007430,0.00012703,0.00003734,-0.00004851,0.000041 05,0.00535852,-0.00322405,-0.01956104,-0.00041853,-0.00177772,-0.00113 283,-0.01250608,0.01183427,-0.01485872,-0.00128501,-0.00009593,0.00153 587,0.00000082,0.00006711,-0.00001381,-0.02491013,-0.07076508,0.232138 95||-0.00000881,0.00001076,-0.00000738,0.00002807,0.00000800,-0.000003 09,0.00001148,0.00006893,0.00003163,-0.00002483,-0.00004226,0.00000502 ,0.00004159,-0.00000621,-0.00000211,-0.00001116,-0.00001631,0.00001083 ,0.00000204,0.00001277,0.00001499,0.00000239,-0.00000438,0.00000308,-0 .00000176,-0.00000157,0.00000159,0.00000643,-0.00000576,-0.00005294,0. 00003815,-0.00004674,0.00000676,-0.00000457,0.00000004,-0.00000458,0.0 0000167,0.00000477,-0.00000767,-0.00000367,0.00000857,0.00000362,-0.00 003378,0.00000426,0.00000291,-0.00001360,0.00000231,-0.00002653,-0.000 01409,0.00000053,0.00000929,-0.00001155,-0.00000660,0.00001483,-0.0000 0401,0.00000887,-0.00000027|||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 17:58:38 2018.