Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10824. 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-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chel o product opt pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.74317 0.70964 -0.10561 C -0.74318 -0.70965 -0.10544 C -1.94605 -1.40904 -0.17517 C -3.15287 -0.69788 -0.24289 C -3.15285 0.69789 -0.24306 C -1.94602 1.40904 -0.17551 C 0.60047 1.3489 -0.01634 C 0.60044 -1.34891 -0.01601 H -1.95145 -2.49745 -0.17507 H -4.095 -1.24247 -0.29473 H -4.09497 1.24249 -0.29502 H -1.9514 2.49745 -0.17566 H 0.8171 1.96959 -0.91069 H 0.81705 -1.96982 -0.91022 S 1.74744 0. 0.1629 O 2.66764 -0.00014 -0.95334 O 2.28052 0.00016 1.5074 H 0.6573 2.06491 0.82974 H 0.65726 -2.06472 0.83023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,10) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0894 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.11 estimate D2E/DX2 ! ! R14 R(7,15) 1.7797 estimate D2E/DX2 ! ! R15 R(7,18) 1.1098 estimate D2E/DX2 ! ! R16 R(8,14) 1.11 estimate D2E/DX2 ! ! R17 R(8,15) 1.7797 estimate D2E/DX2 ! ! R18 R(8,19) 1.1098 estimate D2E/DX2 ! ! R19 R(15,16) 1.4466 estimate D2E/DX2 ! ! R20 R(15,17) 1.4463 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1338 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3947 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4696 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1338 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.3947 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4696 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3952 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4171 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.1876 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4709 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5364 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9927 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4709 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9926 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5365 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3952 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.417 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1876 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.5595 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.184 estimate D2E/DX2 ! ! A21 A(1,7,18) 111.6225 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.2846 estimate D2E/DX2 ! ! A23 A(13,7,18) 104.0928 estimate D2E/DX2 ! ! A24 A(15,7,18) 112.2849 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.5595 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.1839 estimate D2E/DX2 ! ! A27 A(2,8,19) 111.6225 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.2846 estimate D2E/DX2 ! ! A29 A(14,8,19) 104.0928 estimate D2E/DX2 ! ! A30 A(15,8,19) 112.2848 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.569 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.4097 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.3346 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.4097 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.3346 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5169 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.517 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1125 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9826 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.3581 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.5119 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 118.5624 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -3.4237 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -125.4458 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -61.9444 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 176.0695 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 54.0473 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.1126 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9825 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.3581 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -0.5118 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -118.5623 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 3.4237 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 125.4458 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 61.9444 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -176.0696 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -54.0475 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.1129 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.8325 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9832 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0378 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.9452 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9452 estimate D2E/DX2 ! ! D32 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1129 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.9833 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.8325 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0378 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 4.7441 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 118.9123 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -109.3166 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -116.7704 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -2.6022 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 129.1689 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 126.3357 estimate D2E/DX2 ! ! D44 D(18,7,15,16) -119.4961 estimate D2E/DX2 ! ! D45 D(18,7,15,17) 12.275 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -4.7441 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -118.9123 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 109.3166 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 116.7704 estimate D2E/DX2 ! ! D50 D(14,8,15,16) 2.6022 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -129.1689 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -126.3357 estimate D2E/DX2 ! ! D53 D(19,8,15,16) 119.4961 estimate D2E/DX2 ! ! D54 D(19,8,15,17) -12.275 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743168 0.709641 -0.105612 2 6 0 -0.743183 -0.709650 -0.105442 3 6 0 -1.946051 -1.409043 -0.175170 4 6 0 -3.152867 -0.697877 -0.242892 5 6 0 -3.152852 0.697885 -0.243058 6 6 0 -1.946021 1.409042 -0.175506 7 6 0 0.600469 1.348896 -0.016335 8 6 0 0.600441 -1.348913 -0.016012 9 1 0 -1.951451 -2.497452 -0.175066 10 1 0 -4.094996 -1.242472 -0.294725 11 1 0 -4.094970 1.242487 -0.295021 12 1 0 -1.951398 2.497451 -0.175663 13 1 0 0.817095 1.969585 -0.910692 14 1 0 0.817054 -1.969820 -0.910220 15 16 0 1.747436 0.000001 0.162899 16 8 0 2.667637 -0.000142 -0.953337 17 8 0 2.280516 0.000156 1.507397 18 1 0 0.657303 2.064908 0.829738 19 1 0 0.657260 -2.064723 0.830233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794030 2.413630 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437331 2.818085 2.429017 1.402408 7 C 1.490630 2.459868 3.757156 4.281138 3.816102 8 C 2.459869 1.490631 2.552169 3.816103 4.281138 9 H 3.427859 2.158934 1.088422 2.164826 3.414406 10 H 3.883460 3.399173 2.158704 1.089439 2.157612 11 H 3.399173 3.883459 3.415088 2.157612 1.089439 12 H 2.158933 3.427858 3.906498 3.414406 2.164826 13 H 2.161026 3.203310 4.426183 4.829276 4.221781 14 H 3.203310 2.161027 2.913678 4.221781 4.829276 15 S 2.603612 2.603612 3.967561 4.966354 4.966353 16 O 3.585529 3.585529 4.886375 5.905068 5.905068 17 O 3.499690 3.499690 4.762430 5.750862 5.750861 18 H 2.161700 3.245627 4.455965 4.827102 4.187711 19 H 3.245628 2.161701 2.866702 4.187712 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757156 2.697809 0.000000 9 H 3.906498 4.618645 2.802961 0.000000 10 H 3.415089 5.370296 4.704906 2.486781 0.000000 11 H 2.158705 4.704906 5.370296 4.312332 2.484959 12 H 1.088422 2.802961 4.618646 4.994903 4.312333 13 H 2.913678 1.109980 3.443809 5.306638 5.901302 14 H 4.426183 3.443808 1.109980 2.912639 5.003609 15 S 3.967561 1.779656 1.779656 4.475853 5.990590 16 O 4.886375 2.640276 2.640277 5.308318 6.907269 17 O 4.762430 2.638829 2.638828 5.194061 6.740840 18 H 2.866700 1.109839 3.517485 5.350734 5.898095 19 H 4.455965 3.517485 1.109839 2.829002 4.952329 11 12 13 14 15 11 H 0.000000 12 H 2.486781 0.000000 13 H 5.003609 2.912639 0.000000 14 H 5.901302 5.306638 3.939405 0.000000 15 S 5.990590 4.475852 2.428455 2.428454 0.000000 16 O 6.907269 5.308317 2.702989 2.702989 1.446635 17 O 6.740840 5.194061 3.444910 3.444909 1.446323 18 H 4.952329 2.829001 1.750348 4.396818 2.428354 19 H 5.898095 5.350734 4.396818 1.750348 2.428354 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.388987 2.712424 0.000000 19 H 3.388987 2.712423 4.129631 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697946 -0.709646 -0.040910 2 6 0 0.697946 0.709645 -0.040910 3 6 0 1.902421 1.409042 -0.009492 4 6 0 3.110662 0.697881 0.024425 5 6 0 3.110662 -0.697881 0.024426 6 6 0 1.902420 -1.409043 -0.009491 7 6 0 -0.648443 -1.348904 -0.064673 8 6 0 -0.648443 1.348905 -0.064673 9 1 0 1.907792 2.497452 -0.009066 10 1 0 4.053816 1.242480 0.051804 11 1 0 4.053816 -1.242479 0.051805 12 1 0 1.907792 -2.497451 -0.009066 13 1 0 -0.789220 -1.969703 -0.973985 14 1 0 -0.789221 1.969703 -0.973984 15 16 0 -1.806409 0.000000 0.017476 16 8 0 -2.629650 0.000000 -1.172073 17 8 0 -2.450480 0.000000 1.312474 18 1 0 -0.776106 -2.064816 0.773728 19 1 0 -0.776106 2.064815 0.773729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268052 0.6764043 0.6005469 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.318925915369 -1.341036304488 -0.077309119015 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 1.318925976304 1.341035007771 -0.077308471263 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.595054072575 2.662704402162 -0.017937402998 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.878299431529 1.318804143146 0.046157282757 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 5.878298715866 -1.318803802349 0.046158831575 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 3.595053298573 -2.662704505185 -0.017935814369 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.225379385939 -2.549059733467 -0.122214554225 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.225380212681 2.549060472181 -0.122213664986 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 H9 Shell 9 S 6 bf 33 - 33 3.605205138435 4.719499448824 -0.017131689311 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 H10 Shell 10 S 6 bf 34 - 34 7.660602804479 2.347946569846 0.097895278899 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.660602931664 -2.347945425175 0.097897281643 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.605204324372 -4.719499349457 -0.017131591921 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 -1.491410519348 -3.722198289830 -1.840564231062 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 -1.491411567573 3.722198340528 -1.840562259789 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.413617371571 0.000000054501 0.033024227277 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 O16 Shell 16 SP 6 bf 48 - 51 -4.969319010142 -0.000000172150 -2.214896604132 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 O17 Shell 17 SP 6 bf 52 - 55 -4.630736805038 0.000000261182 2.480216370702 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 -1.466627210596 -3.901936316996 1.462133228116 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 -1.466628304424 3.901935359363 1.462135689574 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 340.9837630032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545160912 A.U. after 20 cycles NFock= 19 Conv=0.21D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59363 -0.55614 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 1 1 C 1S 0.19765 0.37283 -0.00916 -0.23017 -0.28945 2 1PX -0.06156 0.09864 0.01117 0.17655 -0.02748 3 1PY 0.04093 0.06812 -0.00222 -0.04601 0.20378 4 1PZ 0.00055 0.00267 -0.01258 0.00449 -0.00139 5 2 C 1S 0.19765 0.37283 -0.00916 -0.23016 0.28945 6 1PX -0.06156 0.09864 0.01117 0.17655 0.02747 7 1PY -0.04093 -0.06812 0.00222 0.04601 0.20378 8 1PZ 0.00055 0.00267 -0.01258 0.00449 0.00139 9 3 C 1S 0.06692 0.33424 0.01116 0.13744 0.38424 10 1PX -0.03221 -0.01605 0.00802 0.14939 -0.05669 11 1PY -0.02946 -0.12996 -0.00395 -0.04876 -0.00720 12 1PZ -0.00047 -0.00024 -0.00246 0.00405 -0.00121 13 4 C 1S 0.03578 0.31594 0.02266 0.35750 0.15508 14 1PX -0.02238 -0.11094 -0.00278 -0.02771 -0.07836 15 1PY -0.00807 -0.06030 -0.00463 -0.07502 0.11349 16 1PZ -0.00054 -0.00307 -0.00064 -0.00081 -0.00214 17 5 C 1S 0.03578 0.31594 0.02266 0.35750 -0.15508 18 1PX -0.02238 -0.11094 -0.00278 -0.02771 0.07836 19 1PY 0.00807 0.06030 0.00463 0.07502 0.11349 20 1PZ -0.00054 -0.00307 -0.00064 -0.00081 0.00214 21 6 C 1S 0.06692 0.33424 0.01116 0.13744 -0.38424 22 1PX -0.03221 -0.01605 0.00802 0.14939 0.05669 23 1PY 0.02946 0.12996 0.00395 0.04876 -0.00720 24 1PZ -0.00047 -0.00024 -0.00246 0.00405 0.00121 25 7 C 1S 0.24867 0.08735 -0.01061 -0.28019 -0.30486 26 1PX -0.03759 0.09858 -0.00643 -0.07400 -0.07718 27 1PY 0.10565 0.02275 -0.00290 -0.06467 0.02101 28 1PZ 0.00565 0.00006 -0.04980 0.00341 -0.00180 29 8 C 1S 0.24867 0.08735 -0.01061 -0.28019 0.30487 30 1PX -0.03759 0.09858 -0.00643 -0.07400 0.07718 31 1PY -0.10565 -0.02275 0.00290 0.06467 0.02101 32 1PZ 0.00565 0.00006 -0.04980 0.00341 0.00180 33 9 H 1S 0.01996 0.09567 0.00319 0.03822 0.17251 34 10 H 1S 0.00705 0.08878 0.00809 0.13319 0.06555 35 11 H 1S 0.00705 0.08878 0.00809 0.13319 -0.06555 36 12 H 1S 0.01996 0.09567 0.00319 0.03822 -0.17251 37 13 H 1S 0.08559 0.02941 0.01835 -0.10175 -0.13689 38 14 H 1S 0.08559 0.02941 0.01835 -0.10175 0.13689 39 15 S 1S 0.62011 -0.17552 0.00336 0.05209 0.00000 40 1PX -0.05271 0.13062 -0.04305 -0.25219 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.12047 42 1PZ 0.00589 -0.00322 -0.45262 0.04018 0.00000 43 1D 0 0.03995 -0.02957 -0.01020 0.05024 0.00000 44 1D+1 0.00366 -0.00388 0.09901 -0.00015 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00113 46 1D+2 0.01782 -0.00628 0.00760 0.01137 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.01978 48 16 O 1S 0.32486 -0.18137 0.59720 0.21948 0.00000 49 1PX 0.13421 -0.04411 0.14792 0.01074 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.02764 51 1PZ 0.19543 -0.09245 0.15068 0.09117 0.00000 52 17 O 1S 0.32795 -0.17004 -0.57555 0.28037 0.00000 53 1PX 0.10578 -0.02718 -0.12379 0.00959 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.02806 55 1PZ -0.21379 0.09418 0.16137 -0.10849 0.00000 56 18 H 1S 0.08539 0.02933 -0.02340 -0.09674 -0.13994 57 19 H 1S 0.08539 0.02933 -0.02340 -0.09673 0.13994 6 7 8 9 10 O O O O O Eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 1 1 C 1S 0.05281 -0.22513 0.20015 0.24557 -0.06336 2 1PX -0.17187 -0.19141 -0.07524 0.09803 0.11056 3 1PY -0.03526 -0.05667 0.31927 -0.15746 0.09832 4 1PZ -0.00364 -0.00366 -0.00187 0.00210 0.00891 5 2 C 1S -0.05281 -0.22513 0.20015 -0.24557 -0.06336 6 1PX 0.17187 -0.19141 -0.07524 -0.09803 0.11056 7 1PY -0.03526 0.05667 -0.31927 -0.15746 -0.09832 8 1PZ 0.00364 -0.00366 -0.00187 -0.00210 0.00891 9 3 C 1S 0.29541 -0.16081 -0.30735 -0.07742 0.08764 10 1PX 0.13200 0.17532 -0.02064 0.32326 0.06166 11 1PY -0.00996 0.02232 -0.18923 0.00584 -0.02915 12 1PZ 0.00342 0.00504 -0.00060 0.00889 0.00352 13 4 C 1S 0.24106 0.32287 0.09268 0.28167 -0.06352 14 1PX -0.06910 0.14482 0.11899 0.05313 -0.14072 15 1PY 0.16971 -0.12254 -0.19274 0.18935 0.07415 16 1PZ -0.00199 0.00411 0.00334 0.00147 -0.00331 17 5 C 1S -0.24105 0.32288 0.09268 -0.28167 -0.06352 18 1PX 0.06910 0.14482 0.11899 -0.05313 -0.14072 19 1PY 0.16971 0.12254 0.19274 0.18935 -0.07415 20 1PZ 0.00199 0.00411 0.00334 -0.00147 -0.00331 21 6 C 1S -0.29541 -0.16081 -0.30735 0.07742 0.08764 22 1PX -0.13200 0.17532 -0.02064 -0.32326 0.06166 23 1PY -0.00996 -0.02233 0.18923 0.00584 0.02915 24 1PZ -0.00342 0.00504 -0.00060 -0.00889 0.00352 25 7 C 1S 0.38444 0.24450 -0.16195 -0.17564 -0.14987 26 1PX -0.02030 -0.09933 0.06456 0.20974 -0.18778 27 1PY -0.02820 0.01709 0.16491 0.04846 0.22154 28 1PZ 0.00004 -0.00159 0.00179 0.00225 0.01380 29 8 C 1S -0.38444 0.24450 -0.16195 0.17564 -0.14987 30 1PX 0.02030 -0.09933 0.06456 -0.20974 -0.18778 31 1PY -0.02820 -0.01709 -0.16491 0.04846 -0.22154 32 1PZ -0.00004 -0.00159 0.00179 -0.00225 0.01380 33 9 H 1S 0.12753 -0.05769 -0.25067 -0.02973 0.02036 34 10 H 1S 0.12165 0.18162 0.04462 0.21194 -0.08157 35 11 H 1S -0.12165 0.18162 0.04463 -0.21194 -0.08157 36 12 H 1S -0.12753 -0.05769 -0.25067 0.02973 0.02036 37 13 H 1S 0.17932 0.10815 -0.13125 -0.11147 -0.13536 38 14 H 1S -0.17932 0.10815 -0.13125 0.11147 -0.13536 39 15 S 1S 0.00000 0.12753 -0.02492 0.00000 0.39214 40 1PX 0.00000 0.20923 -0.00848 0.00000 0.12850 41 1PY -0.20750 0.00000 0.00000 0.20965 0.00000 42 1PZ 0.00000 -0.01456 0.00158 0.00000 -0.00955 43 1D 0 0.00000 -0.04080 0.00713 0.00000 -0.01796 44 1D+1 0.00000 -0.00470 0.00099 0.00000 -0.00142 45 1D-1 0.00238 0.00000 0.00000 -0.00254 0.00000 46 1D+2 0.00000 -0.02038 0.01696 0.00000 -0.00978 47 1D-2 -0.03240 0.00000 0.00000 0.02222 0.00000 48 16 O 1S 0.00000 -0.22682 0.05463 0.00000 -0.38917 49 1PX 0.00000 0.03205 -0.00814 0.00000 0.14612 50 1PY -0.05625 0.00000 0.00000 0.08351 0.00000 51 1PZ 0.00000 -0.03350 -0.00303 0.00000 0.15324 52 17 O 1S 0.00000 -0.21921 0.04741 0.00000 -0.38942 53 1PX 0.00000 0.03652 -0.00601 0.00000 0.12290 54 1PY -0.05624 0.00000 0.00000 0.08198 0.00000 55 1PZ 0.00000 0.02717 0.00467 0.00000 -0.17186 56 18 H 1S 0.18025 0.10530 -0.13744 -0.11030 -0.13512 57 19 H 1S -0.18025 0.10530 -0.13744 0.11030 -0.13512 11 12 13 14 15 O O O O O Eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59363 -0.55614 1 1 C 1S 0.06705 0.18970 0.06024 -0.06740 0.10724 2 1PX -0.20892 -0.16426 0.08878 -0.11052 0.14031 3 1PY 0.02637 -0.08510 -0.13104 0.12346 -0.01213 4 1PZ 0.00001 -0.00683 0.20000 0.18712 0.03932 5 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 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 1D+2 0.01450 47 1D-2 0.00000 0.07352 48 16 O 1S 0.00000 0.00000 1.87854 49 1PX 0.00000 0.00000 0.00000 1.69787 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83961 51 1PZ 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 1PZ 1.50899 52 17 O 1S 0.00000 1.87843 53 1PX 0.00000 0.00000 1.75231 54 1PY 0.00000 0.00000 0.00000 1.83924 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.45298 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 0.77312 57 19 H 1S 0.00000 0.77312 Gross orbital populations: 1 1 1 C 1S 1.08289 2 1PX 0.92104 3 1PY 0.94874 4 1PZ 1.00442 5 2 C 1S 1.08290 6 1PX 0.92104 7 1PY 0.94874 8 1PZ 1.00442 9 3 C 1S 1.10634 10 1PX 0.97276 11 1PY 1.07359 12 1PZ 1.01684 13 4 C 1S 1.10576 14 1PX 1.03956 15 1PY 0.99563 16 1PZ 0.99627 17 5 C 1S 1.10576 18 1PX 1.03956 19 1PY 0.99563 20 1PZ 0.99627 21 6 C 1S 1.10634 22 1PX 0.97276 23 1PY 1.07359 24 1PZ 1.01684 25 7 C 1S 1.14665 26 1PX 1.15810 27 1PY 1.23319 28 1PZ 1.25891 29 8 C 1S 1.14665 30 1PX 1.15810 31 1PY 1.23319 32 1PZ 1.25891 33 9 H 1S 0.84248 34 10 H 1S 0.84886 35 11 H 1S 0.84886 36 12 H 1S 0.84248 37 13 H 1S 0.77291 38 14 H 1S 0.77291 39 15 S 1S 1.21581 40 1PX 0.65763 41 1PY 0.67443 42 1PZ 0.63898 43 1D 0 0.12770 44 1D+1 0.09456 45 1D-1 0.05877 46 1D+2 0.01450 47 1D-2 0.07352 48 16 O 1S 1.87854 49 1PX 1.69787 50 1PY 1.83961 51 1PZ 1.50899 52 17 O 1S 1.87843 53 1PX 1.75231 54 1PY 1.83924 55 1PZ 1.45298 56 18 H 1S 0.77312 57 19 H 1S 0.77312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957101 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169532 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 4.796858 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796858 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772910 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772911 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555892 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.925010 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.922954 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773122 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.773122 Mulliken charges: 1 1 C 0.042899 2 C 0.042899 3 C -0.169532 4 C -0.137210 5 C -0.137210 6 C -0.169532 7 C -0.796858 8 C -0.796858 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 H 0.227090 14 H 0.227089 15 S 2.444108 16 O -0.925010 17 O -0.922954 18 H 0.226878 19 H 0.226878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042899 2 C 0.042899 3 C -0.012014 4 C 0.013934 5 C 0.013934 6 C -0.012015 7 C -0.342891 8 C -0.342891 15 S 2.444108 16 O -0.925010 17 O -0.922954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5604 Y= 0.0000 Z= -0.3727 Tot= 5.5729 N-N= 3.409837630032D+02 E-N=-6.098103310166D+02 KE=-3.445683980867D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177947 -1.008126 2 O -1.119292 -1.081360 3 O -1.044729 -0.846986 4 O -1.031744 -0.985557 5 O -0.998064 -1.003104 6 O -0.914549 -0.917570 7 O -0.892814 -0.861606 8 O -0.793050 -0.778414 9 O -0.760493 -0.732032 10 O -0.722764 -0.650969 11 O -0.645331 -0.624191 12 O -0.598367 -0.585307 13 O -0.597407 -0.539530 14 O -0.593634 -0.529919 15 O -0.556135 -0.501875 16 O -0.548190 -0.540670 17 O -0.538973 -0.473414 18 O -0.533918 -0.487207 19 O -0.524229 -0.427024 20 O -0.521828 -0.403969 21 O -0.480341 -0.458479 22 O -0.476015 -0.442025 23 O -0.459237 -0.434161 24 O -0.433035 -0.302754 25 O -0.428159 -0.264119 26 O -0.421119 -0.258092 27 O -0.406554 -0.303955 28 O -0.372813 -0.395619 29 O -0.360989 -0.390384 30 V -0.007529 -0.287265 31 V -0.007440 -0.285197 32 V 0.024056 -0.191624 33 V 0.076940 -0.243478 34 V 0.096720 -0.192264 35 V 0.107110 -0.157519 36 V 0.122376 -0.172550 37 V 0.133451 -0.123816 38 V 0.138861 -0.114674 39 V 0.145592 -0.223779 40 V 0.159402 -0.193611 41 V 0.162860 -0.175439 42 V 0.164781 -0.184142 43 V 0.169659 -0.269854 44 V 0.172231 -0.201027 45 V 0.177296 -0.211914 46 V 0.187954 -0.248218 47 V 0.197886 -0.259568 48 V 0.204115 -0.266016 49 V 0.206699 -0.257989 50 V 0.209486 -0.234435 51 V 0.211547 -0.229000 52 V 0.214973 -0.200603 53 V 0.322168 -0.117614 54 V 0.327259 -0.116767 55 V 0.329561 -0.111734 56 V 0.345300 -0.076473 57 V 0.362003 -0.039417 Total kinetic energy from orbitals=-3.445683980867D+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 -0.000020940 0.000011632 0.000079046 2 6 -0.000021034 -0.000012408 0.000078870 3 6 -0.000004913 0.000018648 -0.000021541 4 6 0.000016996 -0.000008227 -0.000128137 5 6 0.000016820 0.000008293 -0.000128255 6 6 -0.000005556 -0.000018460 -0.000021732 7 6 -0.000006579 0.000010502 0.000166370 8 6 -0.000007102 -0.000009940 0.000166579 9 1 -0.000000349 0.000001669 -0.000001903 10 1 0.000011729 0.000003211 -0.000017503 11 1 0.000011836 -0.000003174 -0.000017467 12 1 -0.000000421 -0.000001587 -0.000001842 13 1 -0.000006086 -0.000006504 0.000042967 14 1 -0.000006095 0.000006327 0.000042772 15 16 0.000051689 0.000000002 0.000025558 16 8 -0.000254352 -0.000000005 -0.000101273 17 8 0.000230856 0.000000010 -0.000164700 18 1 -0.000003221 -0.000027243 0.000001135 19 1 -0.000003278 0.000027254 0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254352 RMS 0.000068772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242469 RMS 0.000078959 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.22024319D-05 EMin= 7.03091116D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01029031 RMS(Int)= 0.00005657 Iteration 2 RMS(Cart)= 0.00007282 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R2 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R3 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R6 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R7 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R8 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63758 R9 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R13 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R14 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R15 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R16 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R17 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R18 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R19 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 R20 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 A1 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A2 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A3 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A4 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A5 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A6 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A7 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A8 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A9 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A10 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A11 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A12 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A13 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A14 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A15 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A16 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A17 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A18 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A19 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A20 1.83581 0.00003 0.00000 0.00051 0.00048 1.83628 A21 1.94818 0.00010 0.00000 0.00188 0.00188 1.95006 A22 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A23 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A24 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A25 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A26 1.83581 0.00003 0.00000 0.00051 0.00048 1.83628 A27 1.94818 0.00010 0.00000 0.00188 0.00188 1.95006 A28 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A29 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A30 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A31 1.72035 -0.00002 0.00000 0.00031 0.00027 1.72062 A32 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A33 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A34 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A35 1.90825 0.00008 0.00000 0.00102 0.00102 1.90927 A36 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13316 -0.00010 0.00000 -0.00504 -0.00504 -3.13820 D3 3.13316 0.00010 0.00000 0.00504 0.00504 3.13820 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00196 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D6 3.14129 0.00003 0.00000 0.00148 0.00148 -3.14042 D7 -3.13039 -0.00018 0.00000 -0.00848 -0.00848 -3.13887 D8 0.00894 -0.00008 0.00000 -0.00405 -0.00405 0.00489 D9 2.06930 -0.00003 0.00000 0.00667 0.00667 2.07597 D10 -0.05975 0.00010 0.00000 0.00980 0.00981 -0.04995 D11 -2.18944 -0.00004 0.00000 0.00644 0.00644 -2.18300 D12 -1.08113 0.00007 0.00000 0.01196 0.01196 -1.06918 D13 3.07299 0.00021 0.00000 0.01509 0.01509 3.08809 D14 0.94330 0.00007 0.00000 0.01173 0.01173 0.95503 D15 -0.00196 0.00007 0.00000 0.00295 0.00295 0.00099 D16 -3.14129 -0.00003 0.00000 -0.00148 -0.00148 3.14042 D17 3.13039 0.00018 0.00000 0.00848 0.00848 3.13887 D18 -0.00893 0.00008 0.00000 0.00405 0.00405 -0.00489 D19 -2.06930 0.00003 0.00000 -0.00667 -0.00667 -2.07597 D20 0.05976 -0.00010 0.00000 -0.00981 -0.00981 0.04995 D21 2.18944 0.00004 0.00000 -0.00644 -0.00644 2.18300 D22 1.08113 -0.00007 0.00000 -0.01196 -0.01196 1.06918 D23 -3.07299 -0.00021 0.00000 -0.01509 -0.01509 -3.08809 D24 -0.94331 -0.00007 0.00000 -0.01172 -0.01173 -0.95503 D25 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D26 -3.13867 -0.00006 0.00000 -0.00298 -0.00298 3.14153 D27 3.14130 0.00003 0.00000 0.00146 0.00146 -3.14043 D28 0.00066 0.00003 0.00000 0.00143 0.00143 0.00209 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D31 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D34 -3.14130 -0.00003 0.00000 -0.00145 -0.00145 3.14043 D35 3.13867 0.00006 0.00000 0.00298 0.00298 -3.14153 D36 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00209 D37 0.08280 -0.00014 0.00000 -0.01359 -0.01359 0.06921 D38 2.07541 -0.00024 0.00000 -0.01499 -0.01500 2.06041 D39 -1.90793 -0.00024 0.00000 -0.01518 -0.01518 -1.92311 D40 -2.03803 0.00003 0.00000 -0.01030 -0.01030 -2.04833 D41 -0.04542 -0.00007 0.00000 -0.01170 -0.01171 -0.05712 D42 2.25442 -0.00007 0.00000 -0.01189 -0.01189 2.24254 D43 2.20497 0.00003 0.00000 -0.01004 -0.01004 2.19493 D44 -2.08560 -0.00007 0.00000 -0.01144 -0.01145 -2.09705 D45 0.21424 -0.00007 0.00000 -0.01163 -0.01163 0.20261 D46 -0.08280 0.00014 0.00000 0.01359 0.01359 -0.06921 D47 -2.07541 0.00024 0.00000 0.01499 0.01500 -2.06041 D48 1.90793 0.00024 0.00000 0.01518 0.01518 1.92311 D49 2.03803 -0.00003 0.00000 0.01030 0.01030 2.04833 D50 0.04542 0.00007 0.00000 0.01170 0.01171 0.05712 D51 -2.25442 0.00007 0.00000 0.01189 0.01189 -2.24254 D52 -2.20497 -0.00003 0.00000 0.01004 0.01004 -2.19493 D53 2.08560 0.00007 0.00000 0.01145 0.01145 2.09705 D54 -0.21424 0.00007 0.00000 0.01163 0.01163 -0.20261 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044071 0.001800 NO RMS Displacement 0.010290 0.001200 NO Predicted change in Energy=-2.120916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743922 0.709639 -0.096794 2 6 0 -0.743937 -0.709646 -0.096625 3 6 0 -1.946435 -1.409010 -0.172435 4 6 0 -3.152649 -0.697872 -0.249860 5 6 0 -3.152635 0.697878 -0.250027 6 6 0 -1.946406 1.409010 -0.172772 7 6 0 0.599642 1.349038 -0.007498 8 6 0 0.599613 -1.349053 -0.007176 9 1 0 -1.951755 -2.497417 -0.173742 10 1 0 -4.094303 -1.242479 -0.309287 11 1 0 -4.094277 1.242491 -0.309584 12 1 0 -1.951704 2.497416 -0.174339 13 1 0 0.811336 1.974609 -0.899553 14 1 0 0.811294 -1.974841 -0.899080 15 16 0 1.748894 0.000000 0.155042 16 8 0 2.650846 -0.000145 -0.975933 17 8 0 2.303838 0.000154 1.490624 18 1 0 0.660431 2.060577 0.842031 19 1 0 0.660386 -2.060389 0.842524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419285 0.000000 3 C 2.437301 1.393147 0.000000 4 C 2.794008 2.413610 1.402378 0.000000 5 C 2.413610 2.794008 2.428974 1.395750 0.000000 6 C 1.393148 2.437301 2.818021 2.428974 1.402378 7 C 1.490627 2.459945 3.757199 4.281152 3.816072 8 C 2.459945 1.490627 2.552110 3.816072 4.281152 9 H 3.427825 2.158911 1.088420 2.164787 3.414358 10 H 3.883422 3.399130 2.158656 1.089422 2.157600 11 H 3.399131 3.883422 3.415039 2.157600 1.089423 12 H 2.158911 3.427825 3.906430 3.414357 2.164787 13 H 2.159490 3.204495 4.425255 4.824669 4.214853 14 H 3.204495 2.159490 2.907447 4.214852 4.824668 15 S 2.604063 2.604062 3.968377 4.967504 4.967504 16 O 3.577866 3.577866 4.874988 5.890209 5.890209 17 O 3.508861 3.508861 4.776644 5.769729 5.769729 18 H 2.163015 3.244604 4.456784 4.831236 4.193924 19 H 3.244604 2.163014 2.872274 4.193923 4.831235 6 7 8 9 10 6 C 0.000000 7 C 2.552111 0.000000 8 C 3.757199 2.698091 0.000000 9 H 3.906430 4.618709 2.802849 0.000000 10 H 3.415039 5.370303 4.704835 2.486715 0.000000 11 H 2.158656 4.704836 5.370303 4.312280 2.484970 12 H 1.088420 2.802850 4.618710 4.994833 4.312280 13 H 2.907448 1.109916 3.447881 5.306645 5.896046 14 H 4.425255 3.447881 1.109916 2.904073 4.994906 15 S 3.968377 1.779636 1.779636 4.476605 5.991854 16 O 4.874988 2.639242 2.639242 5.297529 6.890925 17 O 4.776645 2.639724 2.639724 5.207499 6.761658 18 H 2.872275 1.109812 3.514317 5.350758 5.902813 19 H 4.456784 3.514316 1.109812 2.836737 4.960113 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 4.994907 2.904074 0.000000 14 H 5.896046 5.306645 3.949450 0.000000 15 S 5.991854 4.476606 2.426987 2.426987 0.000000 16 O 6.890925 5.297530 2.699867 2.699867 1.446590 17 O 6.761658 5.207500 3.440782 3.440782 1.446286 18 H 4.960114 2.836738 1.750222 4.397593 2.429544 19 H 5.902812 5.350758 4.397592 1.750222 2.429544 16 17 18 19 16 O 0.000000 17 O 2.490847 0.000000 18 H 3.393128 2.714185 0.000000 19 H 3.393129 2.714185 4.120965 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698253 -0.709643 -0.029647 2 6 0 0.698253 0.709642 -0.029647 3 6 0 1.902890 1.409010 -0.005306 4 6 0 3.111365 0.697875 0.017906 5 6 0 3.111366 -0.697875 0.017906 6 6 0 1.902891 -1.409010 -0.005306 7 6 0 -0.648083 -1.349045 -0.052285 8 6 0 -0.648083 1.349045 -0.052285 9 1 0 1.908300 2.497416 -0.006297 10 1 0 4.054700 1.242485 0.036906 11 1 0 4.054700 -1.242485 0.036907 12 1 0 1.908301 -2.497416 -0.006296 13 1 0 -0.784880 -1.974725 -0.958776 14 1 0 -0.784880 1.974725 -0.958776 15 16 0 -1.806871 0.000000 0.013983 16 8 0 -2.611673 0.000000 -1.188063 17 8 0 -2.470931 0.000000 1.298805 18 1 0 -0.779290 -2.060483 0.789334 19 1 0 -0.779289 2.060482 0.789335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272466 0.6761582 0.6003136 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 340.9720399598 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo product opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001001 0.000000 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101578560795 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9971 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 0.000014512 -0.000006974 0.000132129 2 6 0.000014583 0.000007107 0.000132143 3 6 0.000018785 -0.000007714 -0.000283301 4 6 -0.000011370 -0.000008294 0.000040707 5 6 -0.000011452 0.000008260 0.000040746 6 6 0.000019007 0.000007629 -0.000283284 7 6 -0.000012233 -0.000030225 0.000072786 8 6 -0.000012156 0.000030366 0.000072866 9 1 -0.000005039 -0.000003134 0.000095205 10 1 0.000001117 0.000000196 -0.000010841 11 1 0.000001149 -0.000000200 -0.000010859 12 1 -0.000005005 0.000003144 0.000095205 13 1 0.000059503 0.000173261 -0.000015882 14 1 0.000059552 -0.000173332 -0.000015906 15 16 -0.000012917 0.000000008 0.000200930 16 8 -0.000125775 -0.000000029 -0.000136341 17 8 0.000125989 -0.000000024 -0.000143170 18 1 -0.000059147 -0.000172415 0.000008453 19 1 -0.000059104 0.000172370 0.000008414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283301 RMS 0.000091500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121867 RMS 0.000045983 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.34D-05 DEPred=-2.12D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 5.0454D-01 2.0102D-01 Trust test= 1.57D+00 RLast= 6.70D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27456 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 0.33103 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38722 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97507 Eigenvalues --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.44436035D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39820 -1.39820 Iteration 1 RMS(Cart)= 0.02389162 RMS(Int)= 0.00030347 Iteration 2 RMS(Cart)= 0.00037561 RMS(Int)= 0.00005837 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68206 -0.00001 -0.00002 -0.00006 -0.00006 2.68199 R2 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R3 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R8 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R9 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R12 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R13 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R14 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R15 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R16 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R17 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R18 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R19 2.73366 0.00003 -0.00012 0.00012 0.00000 2.73365 R20 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 A1 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A2 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A3 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A4 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A5 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A6 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A7 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A8 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A9 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A10 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A11 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A12 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A13 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A14 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A15 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A16 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A17 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A18 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A19 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94290 A20 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A21 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A22 1.95787 0.00000 -0.00260 0.00050 -0.00204 1.95583 A23 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A24 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96300 A25 1.94500 -0.00002 -0.00291 0.00075 -0.00209 1.94290 A26 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A27 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A28 1.95787 0.00000 -0.00260 0.00050 -0.00204 1.95583 A29 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A30 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96300 A31 1.72062 0.00000 0.00038 0.00045 0.00051 1.72113 A32 1.90849 -0.00003 -0.00149 -0.00060 -0.00201 1.90648 A33 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A34 1.90849 -0.00003 -0.00149 -0.00060 -0.00201 1.90648 A35 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A36 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13820 -0.00002 -0.00705 0.00076 -0.00628 3.13870 D3 3.13820 0.00002 0.00705 -0.00076 0.00628 -3.13870 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00099 0.00002 -0.00413 0.00358 -0.00054 -0.00153 D6 -3.14042 -0.00004 0.00206 -0.00504 -0.00298 3.13978 D7 -3.13887 -0.00001 -0.01185 0.00442 -0.00743 3.13689 D8 0.00489 -0.00006 -0.00566 -0.00421 -0.00986 -0.00498 D9 2.07597 0.00004 0.00932 0.01388 0.02318 2.09916 D10 -0.04995 0.00004 0.01371 0.01258 0.02630 -0.02365 D11 -2.18300 0.00004 0.00900 0.01376 0.02279 -2.16021 D12 -1.06918 0.00007 0.01672 0.01308 0.02977 -1.03940 D13 3.08809 0.00007 0.02111 0.01178 0.03289 3.12098 D14 0.95503 0.00007 0.01640 0.01296 0.02938 0.98442 D15 0.00099 -0.00002 0.00413 -0.00359 0.00054 0.00153 D16 3.14042 0.00004 -0.00206 0.00504 0.00298 -3.13979 D17 3.13887 0.00001 0.01185 -0.00442 0.00743 -3.13689 D18 -0.00489 0.00006 0.00566 0.00421 0.00986 0.00498 D19 -2.07597 -0.00004 -0.00933 -0.01388 -0.02318 -2.09916 D20 0.04995 -0.00004 -0.01371 -0.01258 -0.02630 0.02365 D21 2.18300 -0.00004 -0.00900 -0.01376 -0.02279 2.16021 D22 1.06918 -0.00007 -0.01672 -0.01308 -0.02977 1.03940 D23 -3.08809 -0.00007 -0.02110 -0.01178 -0.03289 -3.12098 D24 -0.95503 -0.00007 -0.01640 -0.01296 -0.02938 -0.98441 D25 -0.00099 0.00002 -0.00414 0.00360 -0.00055 -0.00154 D26 3.14153 0.00002 -0.00417 0.00359 -0.00058 3.14095 D27 -3.14043 -0.00004 0.00204 -0.00501 -0.00297 3.13978 D28 0.00209 -0.00004 0.00201 -0.00502 -0.00301 -0.00092 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14066 0.00000 -0.00003 -0.00001 -0.00004 -3.14069 D31 3.14066 0.00000 0.00003 0.00000 0.00004 3.14069 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00099 -0.00002 0.00414 -0.00360 0.00054 0.00154 D34 3.14043 0.00004 -0.00203 0.00501 0.00298 -3.13978 D35 -3.14153 -0.00002 0.00417 -0.00359 0.00058 -3.14095 D36 -0.00209 0.00004 -0.00200 0.00502 0.00301 0.00092 D37 0.06921 -0.00006 -0.01900 -0.01744 -0.03644 0.03276 D38 2.06041 -0.00010 -0.02097 -0.01809 -0.03908 2.02133 D39 -1.92311 -0.00009 -0.02122 -0.01818 -0.03937 -1.96248 D40 -2.04833 -0.00005 -0.01440 -0.01890 -0.03328 -2.08161 D41 -0.05712 -0.00009 -0.01637 -0.01955 -0.03592 -0.09304 D42 2.24254 -0.00008 -0.01662 -0.01964 -0.03621 2.20633 D43 2.19493 -0.00005 -0.01404 -0.01880 -0.03286 2.16207 D44 -2.09705 -0.00009 -0.01601 -0.01944 -0.03550 -2.13255 D45 0.20261 -0.00008 -0.01626 -0.01953 -0.03578 0.16683 D46 -0.06921 0.00006 0.01900 0.01744 0.03644 -0.03276 D47 -2.06041 0.00010 0.02097 0.01808 0.03908 -2.02133 D48 1.92311 0.00009 0.02122 0.01818 0.03937 1.96248 D49 2.04833 0.00005 0.01440 0.01890 0.03328 2.08161 D50 0.05712 0.00009 0.01637 0.01955 0.03592 0.09305 D51 -2.24254 0.00008 0.01662 0.01964 0.03621 -2.20633 D52 -2.19493 0.00005 0.01404 0.01879 0.03286 -2.16207 D53 2.09705 0.00009 0.01601 0.01944 0.03550 2.13255 D54 -0.20261 0.00008 0.01626 0.01953 0.03578 -0.16683 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098294 0.001800 NO RMS Displacement 0.023888 0.001200 NO Predicted change in Energy=-3.544394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745038 0.709623 -0.083886 2 6 0 -0.745053 -0.709628 -0.083716 3 6 0 -1.946631 -1.408982 -0.173171 4 6 0 -3.151863 -0.697886 -0.264945 5 6 0 -3.151849 0.697888 -0.265113 6 6 0 -1.946601 1.408981 -0.173509 7 6 0 0.597863 1.349251 0.012203 8 6 0 0.597834 -1.349260 0.012525 9 1 0 -1.952118 -2.497396 -0.171748 10 1 0 -4.092709 -1.242517 -0.335604 11 1 0 -4.092683 1.242523 -0.335902 12 1 0 -1.952065 2.497396 -0.172345 13 1 0 0.802191 1.993359 -0.868830 14 1 0 0.802150 -1.993585 -0.868353 15 16 0 1.751541 -0.000002 0.135680 16 8 0 2.610950 -0.000150 -1.027948 17 8 0 2.355731 0.000149 1.449563 18 1 0 0.663324 2.043434 0.875063 19 1 0 0.663281 -2.043238 0.875552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419250 0.000000 3 C 2.437269 1.393157 0.000000 4 C 2.794042 2.413652 1.402379 0.000000 5 C 2.413653 2.794042 2.428972 1.395774 0.000000 6 C 1.393158 2.437270 2.817963 2.428972 1.402379 7 C 1.490550 2.460001 3.757214 4.281124 3.815955 8 C 2.460000 1.490550 2.551931 3.815955 4.281124 9 H 3.427788 2.158905 1.088429 2.164789 3.414369 10 H 3.883441 3.399150 2.158645 1.089406 2.157628 11 H 3.399150 3.883441 3.415040 2.157629 1.089406 12 H 2.158905 3.427788 3.906382 3.414369 2.164789 13 H 2.158248 3.211932 4.428983 4.820998 4.204421 14 H 3.211932 2.158248 2.894967 4.204421 4.820999 15 S 2.604742 2.604742 3.969519 4.968995 4.968995 16 O 3.557764 3.557764 4.846338 5.854829 5.854829 17 O 3.531230 3.531231 4.809286 5.810369 5.810369 18 H 2.163821 3.237612 4.453070 4.834264 4.203099 19 H 3.237611 2.163820 2.883356 4.203098 4.834264 6 7 8 9 10 6 C 0.000000 7 C 2.551931 0.000000 8 C 3.757214 2.698512 0.000000 9 H 3.906381 4.618759 2.802575 0.000000 10 H 3.415040 5.370260 4.704656 2.486705 0.000000 11 H 2.158645 4.704656 5.370260 4.312303 2.485039 12 H 1.088429 2.802575 4.618758 4.994792 4.312303 13 H 2.894966 1.110335 3.462897 5.314040 5.891967 14 H 4.428983 3.462898 1.110336 2.885320 4.980720 15 S 3.969519 1.779523 1.779523 4.477563 5.993430 16 O 4.846338 2.637294 2.637293 5.271707 6.852872 17 O 4.809286 2.641246 2.641247 5.236787 6.805396 18 H 2.883356 1.109371 3.501233 5.343733 5.906187 19 H 4.453070 3.501233 1.109371 2.853666 4.972675 11 12 13 14 15 11 H 0.000000 12 H 2.486705 0.000000 13 H 4.980719 2.885320 0.000000 14 H 5.891967 5.314041 3.986944 0.000000 15 S 5.993430 4.477563 2.425653 2.425654 0.000000 16 O 6.852872 5.271707 2.696480 2.696481 1.446587 17 O 6.805396 5.236787 3.429478 3.429479 1.446145 18 H 4.972675 2.853666 1.750130 4.399578 2.430336 19 H 5.906187 5.343733 4.399578 1.750130 2.430336 16 17 18 19 16 O 0.000000 17 O 2.490622 0.000000 18 H 3.404546 2.714646 0.000000 19 H 3.404546 2.714647 4.086672 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698685 -0.709625 -0.009055 2 6 0 0.698685 0.709625 -0.009055 3 6 0 1.903557 1.408982 -0.000501 4 6 0 3.112261 0.697887 0.006210 5 6 0 3.112261 -0.697887 0.006209 6 6 0 1.903557 -1.408982 -0.000501 7 6 0 -0.647581 -1.349256 -0.022508 8 6 0 -0.647580 1.349256 -0.022508 9 1 0 1.908909 2.497396 0.001234 10 1 0 4.055736 1.242519 0.012296 11 1 0 4.055735 -1.242520 0.012295 12 1 0 1.908909 -2.497396 0.001234 13 1 0 -0.779523 -1.993472 -0.917170 14 1 0 -0.779523 1.993472 -0.917171 15 16 0 -1.807482 0.000000 0.006499 16 8 0 -2.569331 0.000000 -1.223216 17 8 0 -2.516605 0.000000 1.266848 18 1 0 -0.783053 -2.043336 0.832245 19 1 0 -0.783053 2.043336 0.832245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277503 0.6758373 0.6000043 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 340.9569629255 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo product opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002252 0.000000 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101622695067 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9971 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 0.000019012 -0.000041627 0.000035175 2 6 0.000019061 0.000042018 0.000035302 3 6 -0.000023346 -0.000012086 0.000030944 4 6 0.000004256 0.000006839 0.000081177 5 6 0.000004359 -0.000006876 0.000081228 6 6 -0.000023035 0.000012035 0.000031095 7 6 0.000025081 -0.000006147 -0.000297889 8 6 0.000025341 0.000005754 -0.000298037 9 1 0.000002899 0.000000312 -0.000040377 10 1 -0.000004281 -0.000000537 -0.000018053 11 1 -0.000004364 0.000000502 -0.000018072 12 1 0.000002929 -0.000000368 -0.000040422 13 1 0.000091484 0.000215459 0.000083806 14 1 0.000091460 -0.000215283 0.000084026 15 16 -0.000062861 -0.000000014 -0.000000112 16 8 0.000105643 -0.000000009 -0.000084364 17 8 -0.000067329 -0.000000010 0.000029924 18 1 -0.000103165 -0.000168411 0.000152338 19 1 -0.000103144 0.000168445 0.000152312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298037 RMS 0.000091944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165524 RMS 0.000064806 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.41D-05 DEPred=-3.54D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4595D-01 Trust test= 1.25D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06303 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32626 0.32993 0.33103 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44108 0.45686 0.46113 0.46665 0.97561 Eigenvalues --- 0.97595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.07560316D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47590 -0.79905 0.32315 Iteration 1 RMS(Cart)= 0.01272025 RMS(Int)= 0.00008480 Iteration 2 RMS(Cart)= 0.00010254 RMS(Int)= 0.00002573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R2 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R3 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R6 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65006 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R9 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R10 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R11 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 R14 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R15 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R16 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 R17 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R18 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R19 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 R20 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 A1 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A2 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A3 2.17216 -0.00001 -0.00007 -0.00008 -0.00009 2.17208 A4 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A5 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A6 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A7 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A8 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A9 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A10 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08629 0.00000 0.00000 0.00000 0.00001 2.08630 A12 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A15 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A16 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A17 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A18 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A19 1.94290 0.00014 -0.00032 0.00183 0.00154 1.94444 A20 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A21 1.95177 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A22 1.95583 0.00007 -0.00037 0.00118 0.00084 1.95668 A23 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A24 1.96300 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A25 1.94290 0.00014 -0.00032 0.00183 0.00154 1.94444 A26 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A27 1.95177 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A28 1.95583 0.00007 -0.00037 0.00118 0.00084 1.95668 A29 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A30 1.96300 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A31 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A32 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90681 A33 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91070 A34 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90681 A35 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91070 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13870 0.00007 -0.00136 0.00201 0.00065 3.13935 D3 -3.13870 -0.00007 0.00136 -0.00201 -0.00065 -3.13935 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00153 0.00001 0.00070 -0.00206 -0.00137 -0.00290 D6 3.13978 0.00000 -0.00189 0.00236 0.00047 3.14025 D7 3.13689 0.00009 -0.00080 0.00014 -0.00066 3.13624 D8 -0.00498 0.00008 -0.00339 0.00457 0.00118 -0.00380 D9 2.09916 0.00012 0.00888 0.00783 0.01669 2.11585 D10 -0.02365 -0.00002 0.00935 0.00541 0.01476 -0.00889 D11 -2.16021 0.00013 0.00877 0.00794 0.01671 -2.14350 D12 -1.03940 0.00005 0.01030 0.00572 0.01601 -1.02339 D13 3.12098 -0.00009 0.01078 0.00330 0.01408 3.13505 D14 0.98442 0.00006 0.01019 0.00583 0.01603 1.00044 D15 0.00153 -0.00001 -0.00070 0.00206 0.00137 0.00290 D16 -3.13979 0.00000 0.00189 -0.00236 -0.00047 -3.14025 D17 -3.13689 -0.00009 0.00080 -0.00014 0.00066 -3.13624 D18 0.00498 -0.00008 0.00339 -0.00457 -0.00118 0.00379 D19 -2.09916 -0.00012 -0.00888 -0.00783 -0.01669 -2.11585 D20 0.02365 0.00002 -0.00935 -0.00541 -0.01476 0.00889 D21 2.16021 -0.00013 -0.00876 -0.00793 -0.01671 2.14350 D22 1.03940 -0.00005 -0.01030 -0.00572 -0.01601 1.02339 D23 -3.12098 0.00009 -0.01078 -0.00330 -0.01408 -3.13505 D24 -0.98441 -0.00006 -0.01019 -0.00583 -0.01603 -1.00044 D25 -0.00154 0.00001 0.00070 -0.00207 -0.00137 -0.00291 D26 3.14095 0.00000 0.00069 -0.00303 -0.00235 3.13860 D27 3.13978 0.00000 -0.00189 0.00235 0.00046 3.14024 D28 -0.00092 -0.00001 -0.00190 0.00138 -0.00051 -0.00143 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14069 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D31 3.14069 0.00002 0.00001 0.00097 0.00098 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00154 -0.00001 -0.00070 0.00207 0.00137 0.00291 D34 -3.13978 0.00000 0.00189 -0.00235 -0.00046 -3.14024 D35 -3.14095 0.00000 -0.00069 0.00303 0.00235 -3.13860 D36 0.00092 0.00001 0.00190 -0.00138 0.00051 0.00143 D37 0.03276 0.00003 -0.01295 -0.00749 -0.02045 0.01232 D38 2.02133 0.00013 -0.01375 -0.00610 -0.01986 2.00147 D39 -1.96248 0.00014 -0.01383 -0.00610 -0.01992 -1.98240 D40 -2.08161 -0.00016 -0.01251 -0.01034 -0.02285 -2.10445 D41 -0.09304 -0.00005 -0.01331 -0.00895 -0.02226 -0.11531 D42 2.20633 -0.00004 -0.01339 -0.00895 -0.02232 2.18401 D43 2.16207 -0.00017 -0.01239 -0.01044 -0.02284 2.13923 D44 -2.13255 -0.00006 -0.01319 -0.00904 -0.02226 -2.15480 D45 0.16683 -0.00005 -0.01327 -0.00904 -0.02231 0.14451 D46 -0.03276 -0.00003 0.01295 0.00749 0.02045 -0.01232 D47 -2.02133 -0.00013 0.01375 0.00610 0.01986 -2.00147 D48 1.96248 -0.00014 0.01383 0.00610 0.01992 1.98240 D49 2.08161 0.00016 0.01251 0.01034 0.02285 2.10445 D50 0.09305 0.00005 0.01331 0.00895 0.02226 0.11531 D51 -2.20633 0.00004 0.01339 0.00895 0.02232 -2.18401 D52 -2.16207 0.00017 0.01239 0.01044 0.02284 -2.13923 D53 2.13255 0.00006 0.01319 0.00904 0.02226 2.15480 D54 -0.16683 0.00005 0.01327 0.00904 0.02231 -0.14451 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050231 0.001800 NO RMS Displacement 0.012720 0.001200 NO Predicted change in Energy=-9.668827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745309 0.709616 -0.080448 2 6 0 -0.745324 -0.709620 -0.080279 3 6 0 -1.946628 -1.408967 -0.173726 4 6 0 -3.151393 -0.697881 -0.271166 5 6 0 -3.151379 0.697883 -0.271333 6 6 0 -1.946598 1.408966 -0.174063 7 6 0 0.597134 1.349386 0.020966 8 6 0 0.597105 -1.349394 0.021289 9 1 0 -1.952096 -2.497380 -0.172760 10 1 0 -4.091824 -1.242503 -0.347169 11 1 0 -4.091798 1.242506 -0.347466 12 1 0 -1.952044 2.497380 -0.173358 13 1 0 0.799442 2.007425 -0.850443 14 1 0 0.799400 -2.007646 -0.849963 15 16 0 1.752628 -0.000004 0.123793 16 8 0 2.591898 -0.000153 -1.054529 17 8 0 2.379301 0.000146 1.427047 18 1 0 0.662890 2.030165 0.894319 19 1 0 0.662847 -2.029965 0.894804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419237 0.000000 3 C 2.437265 1.393179 0.000000 4 C 2.794040 2.413658 1.402354 0.000000 5 C 2.413658 2.794041 2.428943 1.395764 0.000000 6 C 1.393179 2.437265 2.817932 2.428943 1.402354 7 C 1.490552 2.460072 3.757278 4.281133 3.815920 8 C 2.460071 1.490551 2.551893 3.815919 4.281133 9 H 3.427781 2.158920 1.088428 2.164762 3.414337 10 H 3.883436 3.399155 2.158625 1.089404 2.157611 11 H 3.399155 3.883436 3.415004 2.157612 1.089404 12 H 2.158920 3.427781 3.906350 3.414337 2.164762 13 H 2.159504 3.218974 4.435152 4.823209 4.202291 14 H 3.218974 2.159503 2.890740 4.202291 4.823209 15 S 2.604797 2.604797 3.969658 4.969150 4.969150 16 O 3.548177 3.548177 4.833093 5.838311 5.838311 17 O 3.541057 3.541057 4.823042 5.827499 5.827500 18 H 2.162648 3.230996 4.447238 4.832116 4.205041 19 H 3.230995 2.162647 2.887344 4.205040 4.832116 6 7 8 9 10 6 C 0.000000 7 C 2.551893 0.000000 8 C 3.757278 2.698780 0.000000 9 H 3.906350 4.618844 2.802491 0.000000 10 H 3.415004 5.370265 4.704599 2.486679 0.000000 11 H 2.158625 4.704599 5.370265 4.312262 2.485010 12 H 1.088428 2.802491 4.618843 4.994760 4.312261 13 H 2.890740 1.110539 3.474060 5.321981 5.894048 14 H 4.435153 3.474060 1.110540 2.875617 4.976175 15 S 3.969658 1.779492 1.779492 4.477702 5.993599 16 O 4.833093 2.637619 2.637619 5.259424 6.834906 17 O 4.823042 2.640764 2.640764 5.249573 6.824037 18 H 2.887345 1.109292 3.491121 5.336242 5.904148 19 H 4.447238 3.491121 1.109292 2.862883 4.976896 11 12 13 14 15 11 H 0.000000 12 H 2.486678 0.000000 13 H 4.976175 2.875617 0.000000 14 H 5.894048 5.321982 4.015071 0.000000 15 S 5.993599 4.477702 2.426411 2.426411 0.000000 16 O 6.834906 5.259424 2.699060 2.699060 1.446658 17 O 6.824037 5.249573 3.422293 3.422293 1.446095 18 H 4.976896 2.862884 1.750245 4.400576 2.429573 19 H 5.904148 5.336242 4.400576 1.750245 2.429573 16 17 18 19 16 O 0.000000 17 O 2.490666 0.000000 18 H 3.411931 2.711244 0.000000 19 H 3.411931 2.711244 4.060130 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698725 -0.709618 -0.001244 2 6 0 0.698725 0.709619 -0.001244 3 6 0 1.903654 1.408966 0.001629 4 6 0 3.112353 0.697882 0.000969 5 6 0 3.112354 -0.697882 0.000969 6 6 0 1.903654 -1.408966 0.001629 7 6 0 -0.647528 -1.349390 -0.007475 8 6 0 -0.647528 1.349390 -0.007475 9 1 0 1.909026 2.497380 0.002898 10 1 0 4.055850 1.242505 0.000380 11 1 0 4.055850 -1.242505 0.000379 12 1 0 1.909026 -2.497380 0.002898 13 1 0 -0.779473 -2.007535 -0.892197 14 1 0 -0.779473 2.007536 -0.892197 15 16 0 -1.807546 0.000000 0.002420 16 8 0 -2.549859 0.000000 -1.239267 17 8 0 -2.536472 0.000000 1.251363 18 1 0 -0.782942 -2.030065 0.857900 19 1 0 -0.782941 2.030065 0.857900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277324 0.6758074 0.5999653 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 340.9542383174 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo product opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000987 0.000000 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101637646099 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 0.9971 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 0.000017730 -0.000039481 0.000089587 2 6 0.000017772 0.000039961 0.000089656 3 6 0.000004552 -0.000015554 -0.000114962 4 6 -0.000005692 -0.000005576 0.000068164 5 6 -0.000005542 0.000005567 0.000068225 6 6 0.000004863 0.000015396 -0.000114885 7 6 0.000029207 0.000020218 -0.000405838 8 6 0.000029507 -0.000020654 -0.000405956 9 1 0.000002088 -0.000000809 -0.000002113 10 1 -0.000010552 -0.000002490 0.000027056 11 1 -0.000010616 0.000002475 0.000027042 12 1 0.000002121 0.000000756 -0.000002140 13 1 0.000019774 0.000051847 0.000170073 14 1 0.000019775 -0.000051694 0.000170192 15 16 -0.000035995 -0.000000016 -0.000248620 16 8 0.000058719 0.000000002 0.000041905 17 8 -0.000037422 0.000000003 0.000158768 18 1 -0.000050158 -0.000040133 0.000191908 19 1 -0.000050131 0.000040183 0.000191938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405956 RMS 0.000105204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126868 RMS 0.000056219 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.50D-05 DEPred=-9.67D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2163D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05872 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33079 0.33605 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46664 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38840815D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77571 -0.68677 -0.69075 0.60182 Iteration 1 RMS(Cart)= 0.00746803 RMS(Int)= 0.00003541 Iteration 2 RMS(Cart)= 0.00003987 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R2 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R3 2.81673 -0.00001 -0.00001 0.00000 -0.00001 2.81673 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R6 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R9 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R10 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09862 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R14 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R15 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R16 2.09862 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R17 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R18 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R19 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73379 R20 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73291 A1 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A2 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A3 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A4 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A5 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A6 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A7 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A10 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A11 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A12 2.09431 0.00000 -0.00002 0.00000 -0.00001 2.09430 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A15 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A16 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A18 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A19 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A20 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A21 1.95020 -0.00008 -0.00220 -0.00022 -0.00243 1.94777 A22 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A23 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A24 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A25 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A26 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A27 1.95020 -0.00008 -0.00220 -0.00022 -0.00243 1.94777 A28 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A29 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A30 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A31 1.72140 0.00002 0.00009 0.00003 0.00019 1.72159 A32 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A33 1.91070 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A34 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A35 1.91070 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A36 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13935 0.00005 0.00298 -0.00077 0.00220 3.14155 D3 -3.13935 -0.00005 -0.00298 0.00077 -0.00220 -3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00290 0.00005 0.00067 0.00144 0.00210 -0.00080 D6 3.14025 -0.00001 -0.00079 0.00100 0.00021 3.14046 D7 3.13624 0.00011 0.00393 0.00059 0.00452 3.14075 D8 -0.00380 0.00004 0.00248 0.00015 0.00262 -0.00117 D9 2.11585 0.00009 0.01100 0.00170 0.01270 2.12855 D10 -0.00889 -0.00002 0.00789 0.00126 0.00915 0.00026 D11 -2.14350 0.00009 0.01112 0.00172 0.01283 -2.13067 D12 -1.02339 0.00003 0.00787 0.00251 0.01039 -1.01300 D13 3.13505 -0.00007 0.00476 0.00208 0.00683 -3.14130 D14 1.00044 0.00004 0.00799 0.00254 0.01052 1.01096 D15 0.00290 -0.00005 -0.00067 -0.00144 -0.00210 0.00080 D16 -3.14025 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D17 -3.13624 -0.00011 -0.00393 -0.00059 -0.00452 -3.14075 D18 0.00379 -0.00004 -0.00247 -0.00015 -0.00262 0.00117 D19 -2.11585 -0.00009 -0.01100 -0.00170 -0.01270 -2.12855 D20 0.00889 0.00002 -0.00789 -0.00126 -0.00915 -0.00026 D21 2.14350 -0.00009 -0.01111 -0.00172 -0.01283 2.13067 D22 1.02339 -0.00003 -0.00787 -0.00251 -0.01039 1.01300 D23 -3.13505 0.00007 -0.00476 -0.00208 -0.00683 3.14130 D24 -1.00044 -0.00004 -0.00799 -0.00254 -0.01052 -1.01096 D25 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D26 3.13860 0.00006 -0.00007 0.00216 0.00209 3.14069 D27 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D28 -0.00143 -0.00001 -0.00153 0.00173 0.00020 -0.00123 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D31 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D34 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D35 -3.13860 -0.00006 0.00008 -0.00217 -0.00209 -3.14069 D36 0.00143 0.00001 0.00153 -0.00173 -0.00020 0.00123 D37 0.01232 0.00002 -0.01092 -0.00175 -0.01267 -0.00035 D38 2.00147 0.00012 -0.00986 -0.00086 -0.01071 1.99076 D39 -1.98240 0.00013 -0.00982 -0.00083 -0.01066 -1.99306 D40 -2.10445 -0.00011 -0.01448 -0.00213 -0.01662 -2.12107 D41 -0.11531 -0.00001 -0.01342 -0.00124 -0.01466 -0.12996 D42 2.18401 -0.00001 -0.01338 -0.00121 -0.01460 2.16941 D43 2.13923 -0.00012 -0.01460 -0.00219 -0.01678 2.12245 D44 -2.15480 -0.00002 -0.01353 -0.00130 -0.01482 -2.16962 D45 0.14451 -0.00002 -0.01349 -0.00127 -0.01477 0.12975 D46 -0.01232 -0.00002 0.01092 0.00175 0.01267 0.00035 D47 -2.00147 -0.00012 0.00986 0.00086 0.01071 -1.99076 D48 1.98240 -0.00013 0.00982 0.00083 0.01066 1.99306 D49 2.10445 0.00011 0.01448 0.00213 0.01662 2.12107 D50 0.11531 0.00001 0.01342 0.00124 0.01466 0.12996 D51 -2.18401 0.00001 0.01338 0.00121 0.01460 -2.16941 D52 -2.13923 0.00012 0.01459 0.00219 0.01678 -2.12245 D53 2.15480 0.00002 0.01353 0.00130 0.01482 2.16962 D54 -0.14451 0.00002 0.01349 0.00127 0.01477 -0.12975 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026082 0.001800 NO RMS Displacement 0.007468 0.001200 NO Predicted change in Energy=-4.478479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745156 0.709602 -0.081672 2 6 0 -0.745171 -0.709606 -0.081502 3 6 0 -1.946350 -1.408966 -0.176803 4 6 0 -3.151172 -0.697890 -0.273538 5 6 0 -3.151157 0.697891 -0.273705 6 6 0 -1.946320 1.408965 -0.177140 7 6 0 0.596835 1.349497 0.024766 8 6 0 0.596806 -1.349504 0.025089 9 1 0 -1.951779 -2.497380 -0.176039 10 1 0 -4.091665 -1.242505 -0.349012 11 1 0 -4.091639 1.242507 -0.349310 12 1 0 -1.951727 2.497378 -0.176636 13 1 0 0.799387 2.018084 -0.838144 14 1 0 0.799344 -2.018301 -0.837662 15 16 0 1.753156 -0.000005 0.116266 16 8 0 2.583545 -0.000155 -1.068331 17 8 0 2.389485 0.000144 1.414941 18 1 0 0.660937 2.019827 0.906734 19 1 0 0.660894 -2.019624 0.907217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419209 0.000000 3 C 2.437263 1.393204 0.000000 4 C 2.794058 2.413681 1.402349 0.000000 5 C 2.413681 2.794058 2.428950 1.395781 0.000000 6 C 1.393204 2.437263 2.817931 2.428950 1.402349 7 C 1.490548 2.460118 3.757331 4.281160 3.815903 8 C 2.460118 1.490548 2.551850 3.815903 4.281160 9 H 3.427766 2.158929 1.088427 2.164766 3.414352 10 H 3.883467 3.399201 2.158644 1.089417 2.157628 11 H 3.399201 3.883467 3.415016 2.157629 1.089417 12 H 2.158929 3.427766 3.906348 3.414352 2.164766 13 H 2.161015 3.224664 4.440846 4.827236 4.203367 14 H 3.224664 2.161015 2.889093 4.203367 4.827236 15 S 2.604666 2.604666 3.969560 4.969047 4.969047 16 O 3.543656 3.543656 4.826957 5.831423 5.831423 17 O 3.545300 3.545300 4.828944 5.834131 5.834131 18 H 2.161187 3.225454 4.441691 4.828167 4.203928 19 H 3.225454 2.161187 2.888897 4.203928 4.828167 6 7 8 9 10 6 C 0.000000 7 C 2.551850 0.000000 8 C 3.757331 2.699001 0.000000 9 H 3.906348 4.618898 2.802385 0.000000 10 H 3.415016 5.370309 4.704590 2.486713 0.000000 11 H 2.158644 4.704590 5.370309 4.312282 2.485012 12 H 1.088427 2.802385 4.618898 4.994758 4.312282 13 H 2.889093 1.110247 3.482364 5.328856 5.898565 14 H 4.440846 3.482364 1.110247 2.869833 4.976204 15 S 3.969560 1.779496 1.779496 4.477597 5.993516 16 O 4.826957 2.638833 2.638833 5.253711 6.827831 17 O 4.828945 2.639495 2.639495 5.255037 6.830887 18 H 2.888897 1.109648 3.483361 5.329525 5.899740 19 H 4.441691 3.483361 1.109648 2.868406 4.976831 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 H 4.976204 2.869833 0.000000 14 H 5.898565 5.328856 4.036385 0.000000 15 S 5.993516 4.477597 2.427603 2.427603 0.000000 16 O 6.827831 5.253711 2.703607 2.703607 1.446657 17 O 6.830887 5.255037 3.417146 3.417146 1.446191 18 H 4.976831 2.868407 1.750363 4.400971 2.428477 19 H 5.899740 5.329525 4.400972 1.750363 2.428477 16 17 18 19 16 O 0.000000 17 O 2.490843 0.000000 18 H 3.417255 2.706524 0.000000 19 H 3.417255 2.706524 4.039451 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698652 -0.709604 0.000593 2 6 0 0.698652 0.709604 0.000593 3 6 0 1.903605 1.408966 0.000554 4 6 0 3.112305 0.697890 -0.000457 5 6 0 3.112305 -0.697890 -0.000458 6 6 0 1.903605 -1.408966 0.000554 7 6 0 -0.647552 -1.349501 0.000585 8 6 0 -0.647552 1.349501 0.000584 9 1 0 1.908956 2.497379 0.001615 10 1 0 4.055821 1.242506 -0.001341 11 1 0 4.055821 -1.242506 -0.001341 12 1 0 1.908956 -2.497379 0.001614 13 1 0 -0.781188 -2.018192 -0.875567 14 1 0 -0.781188 2.018192 -0.875567 15 16 0 -1.807489 0.000000 0.000139 16 8 0 -2.541539 0.000000 -1.246452 17 8 0 -2.544585 0.000000 1.244389 18 1 0 -0.781241 -2.019726 0.874795 19 1 0 -0.781241 2.019726 0.874795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275505 0.6758378 0.5999868 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 340.9540766208 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo product opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000397 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644663113 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9971 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 -0.000000930 -0.000014360 0.000029185 2 6 -0.000000936 0.000014474 0.000029187 3 6 -0.000006119 -0.000003025 0.000014718 4 6 0.000002148 -0.000003761 -0.000005391 5 6 0.000002170 0.000003740 -0.000005373 6 6 -0.000006051 0.000002994 0.000014738 7 6 0.000016004 0.000012729 -0.000217651 8 6 0.000016059 -0.000012871 -0.000217674 9 1 0.000003596 -0.000000596 -0.000030524 10 1 -0.000002405 0.000000399 0.000013109 11 1 -0.000002421 -0.000000398 0.000013102 12 1 0.000003607 0.000000588 -0.000030530 13 1 -0.000029304 -0.000037858 0.000097441 14 1 -0.000029305 0.000037907 0.000097443 15 16 0.000017325 -0.000000026 -0.000292053 16 8 -0.000057886 0.000000014 0.000131799 17 8 0.000048098 0.000000018 0.000174060 18 1 0.000013174 0.000027428 0.000092192 19 1 0.000013177 -0.000027397 0.000092218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292053 RMS 0.000070330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177468 RMS 0.000030893 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.02D-06 DEPred=-4.48D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 8.4853D-01 2.1450D-01 Trust test= 1.57D+00 RLast= 7.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33635 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46659 0.97480 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.11869056D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48325 -0.71773 0.09026 0.42633 -0.28210 Iteration 1 RMS(Cart)= 0.00077532 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R2 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R3 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R6 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R7 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R8 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R9 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R12 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R13 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 R14 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R15 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R16 2.09806 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R17 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R18 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R19 2.73379 -0.00014 -0.00006 -0.00016 -0.00022 2.73357 R20 2.73291 0.00018 0.00013 0.00016 0.00029 2.73319 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A3 2.17198 0.00000 -0.00002 0.00001 -0.00001 2.17197 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A6 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A7 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A9 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A12 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A15 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A18 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A19 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A20 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A21 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A22 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A23 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A24 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A25 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A26 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A27 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A28 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A29 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A30 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A33 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A34 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A35 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D3 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D6 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D7 3.14075 0.00002 0.00102 -0.00014 0.00088 -3.14155 D8 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D9 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D10 0.00026 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D11 -2.13067 0.00003 0.00081 0.00020 0.00101 -2.12966 D12 -1.01300 0.00002 0.00034 0.00052 0.00087 -1.01214 D13 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D14 1.01096 0.00002 0.00040 0.00051 0.00091 1.01187 D15 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D16 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D17 -3.14075 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D18 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D19 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D20 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00002 D21 2.13067 -0.00003 -0.00081 -0.00020 -0.00101 2.12966 D22 1.01300 -0.00002 -0.00034 -0.00052 -0.00087 1.01214 D23 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D24 -1.01096 -0.00002 -0.00040 -0.00051 -0.00091 -1.01187 D25 -0.00080 0.00001 0.00059 0.00019 0.00078 -0.00002 D26 3.14069 0.00001 0.00080 0.00000 0.00080 3.14149 D27 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D28 -0.00123 0.00001 0.00105 0.00008 0.00113 -0.00010 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D31 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00080 -0.00001 -0.00059 -0.00019 -0.00078 0.00002 D34 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D35 -3.14069 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D36 0.00123 -0.00001 -0.00105 -0.00008 -0.00113 0.00010 D37 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D38 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D39 -1.99306 0.00003 0.00092 0.00008 0.00100 -1.99206 D40 -2.12107 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D41 -0.12996 0.00000 0.00002 -0.00011 -0.00010 -0.13006 D42 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D43 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D44 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D45 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D46 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D47 -1.99076 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D48 1.99306 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D49 2.12107 0.00002 0.00078 -0.00006 0.00072 2.12180 D50 0.12996 0.00000 -0.00002 0.00011 0.00010 0.13006 D51 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D52 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D53 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D54 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002865 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-3.218444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745107 0.709592 -0.082277 2 6 0 -0.745122 -0.709596 -0.082107 3 6 0 -1.946314 -1.408968 -0.177285 4 6 0 -3.151219 -0.697893 -0.272951 5 6 0 -3.151205 0.697894 -0.273118 6 6 0 -1.946284 1.408966 -0.177622 7 6 0 0.596885 1.349501 0.024149 8 6 0 0.596856 -1.349508 0.024472 9 1 0 -1.951644 -2.497382 -0.177555 10 1 0 -4.091789 -1.242499 -0.347572 11 1 0 -4.091763 1.242502 -0.347869 12 1 0 -1.951592 2.497381 -0.178152 13 1 0 0.799471 2.018804 -0.837827 14 1 0 0.799429 -2.019021 -0.837344 15 16 0 1.753193 -0.000005 0.116035 16 8 0 2.584786 -0.000155 -1.067575 17 8 0 2.388126 0.000144 1.415562 18 1 0 0.660794 2.019064 0.907035 19 1 0 0.660752 -2.018861 0.907517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428953 1.402347 7 C 1.490554 2.460112 3.757338 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815906 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164774 13 H 2.161160 3.225065 4.441314 4.827782 4.203753 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544395 3.544395 4.827860 5.832668 5.832668 17 O 3.544571 3.544571 4.828056 5.832896 5.832896 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 3.224995 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.889108 1.109959 3.482834 5.329215 5.899227 14 H 4.441314 3.482834 1.109959 2.869243 4.976633 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.827860 2.639163 2.639163 5.254282 6.829237 17 O 4.828056 2.639193 2.639193 5.254452 6.829502 18 H 2.888868 1.109904 3.482856 5.329114 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976633 2.869243 0.000000 14 H 5.899227 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829237 5.254282 2.704870 2.704870 1.446541 17 O 6.829502 5.254452 3.417100 3.417100 1.446343 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329114 4.400933 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417319 2.705238 0.000000 19 H 3.417319 2.705238 4.037926 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000062 9 1 0 1.908944 2.497382 0.000035 10 1 0 4.055833 1.242500 -0.000083 11 1 0 4.055833 -1.242500 -0.000083 12 1 0 1.908944 -2.497382 0.000034 13 1 0 -0.781348 -2.018912 -0.875153 14 1 0 -0.781348 2.018912 -0.875153 15 16 0 -1.807506 0.000000 0.000071 16 8 0 -2.542909 0.000000 -1.245586 17 8 0 -2.543201 0.000000 1.245327 18 1 0 -0.781068 -2.018963 0.875210 19 1 0 -0.781068 2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275185 0.6758338 0.5999857 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 340.9535840101 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo product opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645179091 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9971 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 0.000001249 0.000000174 -0.000001920 2 6 0.000001233 -0.000000219 -0.000001912 3 6 -0.000004686 -0.000000130 0.000000163 4 6 0.000003513 -0.000004556 -0.000005015 5 6 0.000003518 0.000004568 -0.000005025 6 6 -0.000004746 0.000000135 0.000000154 7 6 0.000000616 -0.000001485 -0.000010097 8 6 0.000000586 0.000001483 -0.000010099 9 1 0.000000354 0.000000349 -0.000000813 10 1 0.000000249 0.000000504 0.000003361 11 1 0.000000253 -0.000000500 0.000003366 12 1 0.000000347 -0.000000344 -0.000000811 13 1 -0.000008905 -0.000005551 0.000007050 14 1 -0.000008910 0.000005554 0.000007045 15 16 0.000007353 -0.000000013 -0.000146667 16 8 -0.000039839 0.000000014 0.000071122 17 8 0.000031552 0.000000006 0.000070649 18 1 0.000008135 0.000006217 0.000009725 19 1 0.000008129 -0.000006207 0.000009724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146667 RMS 0.000024893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081097 RMS 0.000011093 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.16D-07 DEPred=-3.22D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.89D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06326 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27387 0.27463 0.30561 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44110 0.45689 0.46113 0.46656 0.92314 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.62622413D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18747 -0.20158 -0.00441 0.03176 -0.01324 Iteration 1 RMS(Cart)= 0.00008304 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R2 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R14 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R15 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R16 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R17 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R18 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R19 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 R20 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A9 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A12 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A15 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A19 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A20 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A21 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A22 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A24 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A25 1.94738 0.00000 0.00000 -0.00005 -0.00004 1.94735 A26 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A27 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A28 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A30 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A33 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A34 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A35 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A36 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D3 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D6 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D7 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D8 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D9 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D10 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D11 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D12 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D13 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D14 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D15 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D16 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D17 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D18 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D19 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D20 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D21 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D22 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D23 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D24 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01196 D25 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D26 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D27 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D28 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D31 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D34 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D35 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D36 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D37 -0.00003 0.00000 0.00013 -0.00008 0.00005 0.00002 D38 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D39 -1.99206 0.00000 0.00019 -0.00004 0.00015 -1.99191 D40 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D41 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D42 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D43 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D44 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D45 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D46 0.00003 0.00000 -0.00013 0.00008 -0.00005 -0.00002 D47 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D48 1.99206 0.00000 -0.00019 0.00004 -0.00015 1.99191 D49 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D50 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D51 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D52 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D53 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D54 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.423502D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.4463 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5769 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2587 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2717 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5769 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2717 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3527 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.364 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3527 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.364 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9968 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0206 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9912 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9981 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.976 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0013 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9977 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0206 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9912 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9981 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.976 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -180.0056 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0013 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0045 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0013 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0056 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1163 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1365 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4517 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.2954 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.3176 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4295 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1163 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1365 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4517 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2954 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.3176 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -7.4295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745107 0.709592 -0.082277 2 6 0 -0.745122 -0.709596 -0.082107 3 6 0 -1.946314 -1.408968 -0.177285 4 6 0 -3.151219 -0.697893 -0.272951 5 6 0 -3.151205 0.697894 -0.273118 6 6 0 -1.946284 1.408966 -0.177622 7 6 0 0.596885 1.349501 0.024149 8 6 0 0.596856 -1.349508 0.024472 9 1 0 -1.951644 -2.497382 -0.177555 10 1 0 -4.091789 -1.242499 -0.347572 11 1 0 -4.091763 1.242502 -0.347869 12 1 0 -1.951592 2.497381 -0.178152 13 1 0 0.799471 2.018804 -0.837827 14 1 0 0.799429 -2.019021 -0.837344 15 16 0 1.753193 -0.000005 0.116035 16 8 0 2.584786 -0.000155 -1.067575 17 8 0 2.388126 0.000144 1.415562 18 1 0 0.660794 2.019064 0.907035 19 1 0 0.660752 -2.018861 0.907517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428953 1.402347 7 C 1.490554 2.460112 3.757338 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815906 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164774 13 H 2.161160 3.225065 4.441314 4.827782 4.203753 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544395 3.544395 4.827860 5.832668 5.832668 17 O 3.544571 3.544571 4.828056 5.832896 5.832896 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 3.224995 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.889108 1.109959 3.482834 5.329215 5.899227 14 H 4.441314 3.482834 1.109959 2.869243 4.976633 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.827860 2.639163 2.639163 5.254282 6.829237 17 O 4.828056 2.639193 2.639193 5.254452 6.829502 18 H 2.888868 1.109904 3.482856 5.329114 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976633 2.869243 0.000000 14 H 5.899227 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829237 5.254282 2.704870 2.704870 1.446541 17 O 6.829502 5.254452 3.417100 3.417100 1.446343 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329114 4.400933 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417319 2.705238 0.000000 19 H 3.417319 2.705238 4.037926 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000062 9 1 0 1.908944 2.497382 0.000035 10 1 0 4.055833 1.242500 -0.000083 11 1 0 4.055833 -1.242500 -0.000083 12 1 0 1.908944 -2.497382 0.000034 13 1 0 -0.781348 -2.018912 -0.875153 14 1 0 -0.781348 2.018912 -0.875153 15 16 0 -1.807506 0.000000 0.000071 16 8 0 -2.542909 0.000000 -1.245586 17 8 0 -2.543201 0.000000 1.245327 18 1 0 -0.781068 -2.018963 0.875210 19 1 0 -0.781068 2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275185 0.6758338 0.5999857 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 2 1PX -0.06148 0.09871 0.00070 0.17684 -0.02740 3 1PY 0.04082 0.06813 -0.00014 -0.04605 0.20382 4 1PZ 0.00001 0.00000 0.01281 -0.00005 -0.00001 5 2 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 6 1PX -0.06148 0.09871 0.00070 0.17684 0.02740 7 1PY -0.04082 -0.06813 0.00014 0.04605 0.20382 8 1PZ 0.00001 0.00000 0.01281 -0.00005 0.00001 9 3 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 10 1PX -0.03216 -0.01606 0.00049 0.14982 -0.05676 11 1PY -0.02940 -0.13000 -0.00022 -0.04886 -0.00718 12 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 13 4 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 14 1PX -0.02234 -0.11103 -0.00015 -0.02775 -0.07835 15 1PY -0.00805 -0.06032 -0.00026 -0.07518 0.11341 16 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 18 1PX -0.02234 -0.11103 -0.00015 -0.02775 0.07835 19 1PY 0.00805 0.06032 0.00026 0.07518 0.11341 20 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 21 6 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 22 1PX -0.03216 -0.01606 0.00049 0.14982 0.05676 23 1PY 0.02940 0.13000 0.00022 0.04886 -0.00718 24 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 25 7 C 1S 0.24859 0.08742 -0.00108 -0.28034 -0.30510 26 1PX -0.03784 0.09860 -0.00015 -0.07437 -0.07720 27 1PY 0.10562 0.02277 -0.00028 -0.06471 0.02097 28 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 29 8 C 1S 0.24859 0.08742 -0.00108 -0.28034 0.30510 30 1PX -0.03784 0.09860 -0.00015 -0.07437 0.07720 31 1PY -0.10562 -0.02277 0.00028 0.06471 0.02097 32 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 33 9 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 34 10 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 35 11 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 36 12 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 37 13 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 38 14 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 39 15 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 40 1PX -0.05321 0.13033 -0.00088 -0.25446 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.12056 42 1PZ 0.00023 -0.00021 0.45512 -0.00156 0.00000 43 1D 0 0.04020 -0.02980 0.00013 0.04991 0.00000 44 1D+1 -0.00008 0.00006 -0.09997 0.00032 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.01982 48 16 O 1S 0.32630 -0.17509 -0.58656 0.25196 0.00000 49 1PX 0.12027 -0.03547 -0.13609 0.01123 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 51 1PZ 0.20512 -0.09343 -0.15655 0.10016 0.00000 52 17 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 53 1PX 0.12048 -0.03563 0.13606 0.01033 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 55 1PZ -0.20529 0.09359 -0.15686 -0.09912 0.00000 56 18 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 57 19 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S 0.05263 -0.22495 0.20015 0.24559 -0.06336 2 1PX -0.17187 -0.19152 -0.07531 0.09794 0.11082 3 1PY -0.03516 -0.05678 0.31934 -0.15748 0.09852 4 1PZ 0.00001 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0.00000 -0.00001 0.00000 0.00000 25 7 C 1S 0.38425 0.24470 -0.16189 -0.17555 -0.14976 26 1PX -0.02044 -0.09926 0.06434 0.20999 -0.18813 27 1PY -0.02815 0.01702 0.16500 0.04846 0.22168 28 1PZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 29 8 C 1S -0.38425 0.24470 -0.16189 0.17555 -0.14976 30 1PX 0.02044 -0.09926 0.06434 -0.20999 -0.18813 31 1PY -0.02815 -0.01702 -0.16500 0.04846 -0.22168 32 1PZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 33 9 H 1S 0.12763 -0.05764 -0.25066 -0.02971 0.02039 34 10 H 1S 0.12169 0.18156 0.04466 0.21187 -0.08173 35 11 H 1S -0.12169 0.18156 0.04466 -0.21187 -0.08173 36 12 H 1S -0.12763 -0.05764 -0.25066 0.02971 0.02039 37 13 H 1S 0.17968 0.10674 -0.13433 -0.11079 -0.13510 38 14 H 1S -0.17968 0.10674 -0.13433 0.11079 -0.13510 39 15 S 1S 0.00000 0.12757 -0.02473 0.00000 0.39206 40 1PX 0.00000 0.20992 -0.00847 0.00000 0.12891 41 1PY -0.20758 0.00000 0.00000 0.21007 0.00000 42 1PZ 0.00000 0.00009 -0.00001 0.00000 0.00002 43 1D 0 0.00000 -0.04122 0.00724 0.00000 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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 1PY 1.23314 32 1PZ 0.00000 1.25915 33 9 H 1S 0.00000 0.00000 0.84247 34 10 H 1S 0.00000 0.00000 0.00000 0.84885 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84885 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 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 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 0.84247 37 13 H 1S 0.00000 0.77286 38 14 H 1S 0.00000 0.00000 0.77286 39 15 S 1S 0.00000 0.00000 0.00000 1.21566 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65772 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 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 0.67442 42 1PZ 0.00000 0.63878 43 1D 0 0.00000 0.00000 0.12834 44 1D+1 0.00000 0.00000 0.00000 0.09426 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05866 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 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 1D+2 0.01415 47 1D-2 0.00000 0.07360 48 16 O 1S 0.00000 0.00000 1.87850 49 1PX 0.00000 0.00000 0.00000 1.72651 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83956 51 1PZ 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 1PZ 1.47969 52 17 O 1S 0.00000 1.87841 53 1PX 0.00000 0.00000 1.72633 54 1PY 0.00000 0.00000 0.00000 1.83948 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47989 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 0.77289 57 19 H 1S 0.00000 0.77289 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92099 3 1PY 0.94869 4 1PZ 1.00443 5 2 C 1S 1.08286 6 1PX 0.92099 7 1PY 0.94869 8 1PZ 1.00443 9 3 C 1S 1.10634 10 1PX 0.97272 11 1PY 1.07362 12 1PZ 1.01697 13 4 C 1S 1.10575 14 1PX 1.03959 15 1PY 0.99563 16 1PZ 0.99624 17 5 C 1S 1.10575 18 1PX 1.03959 19 1PY 0.99563 20 1PZ 0.99624 21 6 C 1S 1.10634 22 1PX 0.97272 23 1PY 1.07362 24 1PZ 1.01697 25 7 C 1S 1.14666 26 1PX 1.15816 27 1PY 1.23314 28 1PZ 1.25915 29 8 C 1S 1.14666 30 1PX 1.15816 31 1PY 1.23314 32 1PZ 1.25915 33 9 H 1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 H 1S 0.77286 38 14 H 1S 0.77286 39 15 S 1S 1.21566 40 1PX 0.65772 41 1PY 0.67442 42 1PZ 0.63878 43 1D 0 0.12834 44 1D+1 0.09426 45 1D-1 0.05866 46 1D+2 0.01415 47 1D-2 0.07360 48 16 O 1S 1.87850 49 1PX 1.72651 50 1PY 1.83956 51 1PZ 1.47969 52 17 O 1S 1.87841 53 1PX 1.72633 54 1PY 1.83948 55 1PZ 1.47989 56 18 H 1S 0.77289 57 19 H 1S 0.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956972 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 4.797111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924259 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772888 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227139 14 H 0.227139 15 S 2.444420 16 O -0.924259 17 O -0.924114 18 H 0.227112 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924259 17 O -0.924114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535840101D+02 E-N=-6.097491776847D+02 KE=-3.445633061079D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119349 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633061079D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|KSG115|18-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-0.7451068635,0.7095918544,-0.08 22771311|C,-0.7451217627,-0.7095959235,-0.082107444|C,-1.9463138151,-1 .4089677071,-0.1772845854|C,-3.1512194046,-0.6978927162,-0.2729512069| C,-3.1512047267,0.6978935342,-0.2731181131|C,-1.9462841756,1.408966078 3,-0.1776215363|C,0.5968846526,1.3495013793,0.0241487808|C,0.596856352 2,-1.3495081597,0.0244715857|H,-1.9516440969,-2.4973824073,-0.17755476 21|H,-4.0917892937,-1.2424990789,-0.3475716487|H,-4.0917631817,1.24250 1773,-0.3478689109|H,-1.9515915396,2.4973807863,-0.1781520547|H,0.7994 714132,2.0188035077,-0.8378269463|H,0.7994291325,-2.0190207063,-0.8373 44003|S,1.753193168,-0.0000045646,0.1160352688|O,2.5847856435,-0.00015 49226,-1.0675752017|O,2.3881258607,0.0001442517,1.4155619448|H,0.66079 44885,2.0190644055,0.9070345355|H,0.6607521489,-2.0188613955,0.9075174 287||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=4.161e-009| RMSF=2.489e-005|Dipole=-2.1893861,0.0000023,-0.1728418|PG=C01 [X(C8H8O 2S1)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 19:54:49 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo product opt pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7451068635,0.7095918544,-0.0822771311 C,0,-0.7451217627,-0.7095959235,-0.082107444 C,0,-1.9463138151,-1.4089677071,-0.1772845854 C,0,-3.1512194046,-0.6978927162,-0.2729512069 C,0,-3.1512047267,0.6978935342,-0.2731181131 C,0,-1.9462841756,1.4089660783,-0.1776215363 C,0,0.5968846526,1.3495013793,0.0241487808 C,0,0.5968563522,-1.3495081597,0.0244715857 H,0,-1.9516440969,-2.4973824073,-0.1775547621 H,0,-4.0917892937,-1.2424990789,-0.3475716487 H,0,-4.0917631817,1.242501773,-0.3478689109 H,0,-1.9515915396,2.4973807863,-0.1781520547 H,0,0.7994714132,2.0188035077,-0.8378269463 H,0,0.7994291325,-2.0190207063,-0.837344003 S,0,1.753193168,-0.0000045646,0.1160352688 O,0,2.5847856435,-0.0001549226,-1.0675752017 O,0,2.3881258607,0.0001442517,1.4155619448 H,0,0.6607944885,2.0190644055,0.9070345355 H,0,0.6607521489,-2.0188613955,0.9075174287 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4463 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1315 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4238 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1315 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4238 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4122 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1874 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5381 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4682 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9938 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5381 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4004 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4122 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1874 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5769 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2566 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.5692 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2587 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0913 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2717 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5769 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2566 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5692 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2587 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0913 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2717 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3527 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.364 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3527 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.364 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9968 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9987 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9977 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0022 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0121 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0206 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9912 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9981 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.976 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9987 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9977 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0022 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0121 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -0.0014 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0206 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9912 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9981 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.976 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9944 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9987 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0058 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9955 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9955 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9987 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9944 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0058 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -0.002 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.1163 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.1365 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5701 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -7.4517 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 124.2954 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.5641 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -124.3176 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 7.4295 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 0.002 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1163 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.1365 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5701 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4517 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.2954 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.5641 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 124.3176 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -7.4295 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745107 0.709592 -0.082277 2 6 0 -0.745122 -0.709596 -0.082107 3 6 0 -1.946314 -1.408968 -0.177285 4 6 0 -3.151219 -0.697893 -0.272951 5 6 0 -3.151205 0.697894 -0.273118 6 6 0 -1.946284 1.408966 -0.177622 7 6 0 0.596885 1.349501 0.024149 8 6 0 0.596856 -1.349508 0.024472 9 1 0 -1.951644 -2.497382 -0.177555 10 1 0 -4.091789 -1.242499 -0.347572 11 1 0 -4.091763 1.242502 -0.347869 12 1 0 -1.951592 2.497381 -0.178152 13 1 0 0.799471 2.018804 -0.837827 14 1 0 0.799429 -2.019021 -0.837344 15 16 0 1.753193 -0.000005 0.116035 16 8 0 2.584786 -0.000155 -1.067575 17 8 0 2.388126 0.000144 1.415562 18 1 0 0.660794 2.019064 0.907035 19 1 0 0.660752 -2.018861 0.907517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419188 0.000000 3 C 2.437256 1.393213 0.000000 4 C 2.794056 2.413683 1.402347 0.000000 5 C 2.413683 2.794056 2.428953 1.395786 0.000000 6 C 1.393213 2.437256 2.817934 2.428953 1.402347 7 C 1.490554 2.460112 3.757338 4.281165 3.815905 8 C 2.460112 1.490554 2.551853 3.815906 4.281165 9 H 3.427753 2.158932 1.088428 2.164774 3.414362 10 H 3.883468 3.399212 2.158651 1.089420 2.157630 11 H 3.399212 3.883468 3.415017 2.157630 1.089420 12 H 2.158932 3.427753 3.906352 3.414362 2.164774 13 H 2.161160 3.225065 4.441314 4.827782 4.203753 14 H 3.225065 2.161160 2.889108 4.203753 4.827782 15 S 2.604680 2.604680 3.969580 4.969066 4.969066 16 O 3.544395 3.544395 4.827860 5.832668 5.832668 17 O 3.544571 3.544571 4.828056 5.832896 5.832896 18 H 2.161022 3.224995 4.441190 4.827595 4.203521 19 H 3.224995 2.161022 2.888868 4.203521 4.827595 6 7 8 9 10 6 C 0.000000 7 C 2.551853 0.000000 8 C 3.757338 2.699010 0.000000 9 H 3.906352 4.618896 2.802371 0.000000 10 H 3.415017 5.370317 4.704600 2.486737 0.000000 11 H 2.158651 4.704600 5.370317 4.312291 2.485001 12 H 1.088428 2.802371 4.618896 4.994763 4.312291 13 H 2.889108 1.109959 3.482834 5.329215 5.899227 14 H 4.441314 3.482834 1.109959 2.869243 4.976633 15 S 3.969580 1.779511 1.779511 4.477601 5.993542 16 O 4.827860 2.639163 2.639163 5.254282 6.829237 17 O 4.828056 2.639193 2.639193 5.254452 6.829502 18 H 2.888868 1.109904 3.482856 5.329114 5.899058 19 H 4.441190 3.482856 1.109904 2.868968 4.976408 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.976633 2.869243 0.000000 14 H 5.899227 5.329215 4.037824 0.000000 15 S 5.993542 4.477601 2.427967 2.427967 0.000000 16 O 6.829237 5.254282 2.704870 2.704870 1.446541 17 O 6.829502 5.254452 3.417100 3.417100 1.446343 18 H 4.976408 2.868968 1.750364 4.400933 2.428097 19 H 5.899058 5.329114 4.400933 1.750364 2.428097 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.417319 2.705238 0.000000 19 H 3.417319 2.705238 4.037926 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698654 -0.709594 0.000000 2 6 0 0.698654 0.709594 0.000000 3 6 0 1.903610 1.408967 0.000013 4 6 0 3.112308 0.697893 0.000001 5 6 0 3.112308 -0.697893 0.000001 6 6 0 1.903610 -1.408967 0.000013 7 6 0 -0.647551 -1.349505 0.000062 8 6 0 -0.647551 1.349505 0.000062 9 1 0 1.908944 2.497382 0.000035 10 1 0 4.055833 1.242500 -0.000083 11 1 0 4.055833 -1.242500 -0.000083 12 1 0 1.908944 -2.497382 0.000034 13 1 0 -0.781348 -2.018912 -0.875153 14 1 0 -0.781348 2.018912 -0.875153 15 16 0 -1.807506 0.000000 0.000071 16 8 0 -2.542909 0.000000 -1.245586 17 8 0 -2.543201 0.000000 1.245327 18 1 0 -0.781068 -2.018963 0.875210 19 1 0 -0.781068 2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275185 0.6758338 0.5999857 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320264123199 -1.340938129240 0.000000865885 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 1.320264120858 1.340938121584 0.000000875118 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.597301243042 2.662561575529 0.000024770673 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.881409798323 1.318826883214 0.000001336165 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 5.881409757362 -1.318826889163 0.000001291156 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 3.597301146079 -2.662561577745 0.000024704892 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.223693281951 -2.550194451775 0.000116237624 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.223693366110 2.550194443701 0.000116427276 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 H9 Shell 9 S 6 bf 33 - 33 3.607380766715 4.719367307884 0.000065387165 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 H10 Shell 10 S 6 bf 34 - 34 7.664413107212 2.347985552851 -0.000156057175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.664413088136 -2.347985531172 -0.000156339988 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.607380561479 -4.719367294543 0.000065173071 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 -1.476533366688 -3.815190940715 -1.653800151075 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 -1.476533603913 3.815191051604 -1.653799848919 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.415690597398 0.000000000000 0.000135036082 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 O16 Shell 16 SP 6 bf 48 - 51 -4.805401516108 0.000000208041 -2.353815832185 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 O17 Shell 17 SP 6 bf 52 - 55 -4.805954035750 -0.000000204944 2.353326644180 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 -1.476003852806 -3.815286978671 1.653907758685 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 -1.476003971706 3.815286984975 1.653907952239 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 340.9535840101 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\chelo product opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645179089 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 2 1PX -0.06148 0.09871 0.00070 0.17684 -0.02740 3 1PY 0.04082 0.06813 -0.00014 -0.04605 0.20382 4 1PZ 0.00001 0.00000 0.01281 -0.00005 -0.00001 5 2 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 6 1PX -0.06148 0.09871 0.00070 0.17684 0.02740 7 1PY -0.04082 -0.06813 0.00014 0.04605 0.20382 8 1PZ 0.00001 0.00000 0.01281 -0.00005 0.00001 9 3 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 10 1PX -0.03216 -0.01606 0.00049 0.14982 -0.05676 11 1PY -0.02940 -0.13000 -0.00022 -0.04886 -0.00718 12 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 13 4 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 14 1PX -0.02234 -0.11103 -0.00015 -0.02775 -0.07835 15 1PY -0.00805 -0.06032 -0.00026 -0.07518 0.11341 16 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 18 1PX -0.02234 -0.11103 -0.00015 -0.02775 0.07835 19 1PY 0.00805 0.06032 0.00026 0.07518 0.11341 20 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 21 6 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 22 1PX -0.03216 -0.01606 0.00049 0.14982 0.05676 23 1PY 0.02940 0.13000 0.00022 0.04886 -0.00718 24 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 25 7 C 1S 0.24859 0.08742 -0.00108 -0.28034 -0.30510 26 1PX -0.03784 0.09860 -0.00015 -0.07437 -0.07720 27 1PY 0.10562 0.02277 -0.00028 -0.06471 0.02097 28 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 29 8 C 1S 0.24859 0.08742 -0.00108 -0.28034 0.30510 30 1PX -0.03784 0.09860 -0.00015 -0.07437 0.07720 31 1PY -0.10562 -0.02277 0.00028 0.06471 0.02097 32 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 33 9 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 34 10 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 35 11 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 36 12 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 37 13 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 38 14 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 39 15 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 40 1PX -0.05321 0.13033 -0.00088 -0.25446 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.12056 42 1PZ 0.00023 -0.00021 0.45512 -0.00156 0.00000 43 1D 0 0.04020 -0.02980 0.00013 0.04991 0.00000 44 1D+1 -0.00008 0.00006 -0.09997 0.00032 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.01982 48 16 O 1S 0.32630 -0.17509 -0.58656 0.25196 0.00000 49 1PX 0.12027 -0.03547 -0.13609 0.01123 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 51 1PZ 0.20512 -0.09343 -0.15655 0.10016 0.00000 52 17 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 53 1PX 0.12048 -0.03563 0.13606 0.01033 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 55 1PZ -0.20529 0.09359 -0.15686 -0.09912 0.00000 56 18 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 57 19 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S 0.05263 -0.22495 0.20015 0.24559 -0.06336 2 1PX -0.17187 -0.19152 -0.07531 0.09794 0.11082 3 1PY -0.03516 -0.05678 0.31934 -0.15748 0.09852 4 1PZ 0.00001 0.00001 -0.00001 0.00000 -0.00001 5 2 C 1S -0.05263 -0.22495 0.20015 -0.24559 -0.06336 6 1PX 0.17187 -0.19152 -0.07531 -0.09794 0.11082 7 1PY -0.03516 0.05678 -0.31934 -0.15748 -0.09852 8 1PZ -0.00001 0.00001 -0.00001 0.00000 -0.00001 9 3 C 1S 0.29562 -0.16074 -0.30736 -0.07734 0.08780 10 1PX 0.13202 0.17529 -0.02059 0.32334 0.06184 11 1PY -0.00996 0.02236 -0.18922 0.00583 -0.02923 12 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 13 4 C 1S 0.24115 0.32270 0.09273 0.28161 -0.06362 14 1PX -0.06918 0.14486 0.11907 0.05310 -0.14104 15 1PY 0.16977 -0.12247 -0.19274 0.18931 0.07427 16 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 17 5 C 1S -0.24115 0.32270 0.09273 -0.28161 -0.06362 18 1PX 0.06918 0.14486 0.11907 -0.05310 -0.14104 19 1PY 0.16977 0.12247 0.19274 0.18931 -0.07427 20 1PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 21 6 C 1S -0.29562 -0.16074 -0.30736 0.07734 0.08780 22 1PX -0.13202 0.17529 -0.02059 -0.32334 0.06184 23 1PY -0.00996 -0.02236 0.18922 0.00583 0.02923 24 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 25 7 C 1S 0.38425 0.24470 -0.16189 -0.17555 -0.14976 26 1PX -0.02044 -0.09926 0.06434 0.20999 -0.18813 27 1PY -0.02815 0.01702 0.16500 0.04846 0.22168 28 1PZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 29 8 C 1S -0.38425 0.24470 -0.16189 0.17555 -0.14976 30 1PX 0.02044 -0.09926 0.06434 -0.20999 -0.18813 31 1PY -0.02815 -0.01702 -0.16500 0.04846 -0.22168 32 1PZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 33 9 H 1S 0.12763 -0.05764 -0.25066 -0.02971 0.02039 34 10 H 1S 0.12169 0.18156 0.04466 0.21187 -0.08173 35 11 H 1S -0.12169 0.18156 0.04466 -0.21187 -0.08173 36 12 H 1S -0.12763 -0.05764 -0.25066 0.02971 0.02039 37 13 H 1S 0.17968 0.10674 -0.13433 -0.11079 -0.13510 38 14 H 1S -0.17968 0.10674 -0.13433 0.11079 -0.13510 39 15 S 1S 0.00000 0.12757 -0.02473 0.00000 0.39206 40 1PX 0.00000 0.20992 -0.00847 0.00000 0.12891 41 1PY -0.20758 0.00000 0.00000 0.21007 0.00000 42 1PZ 0.00000 0.00009 -0.00001 0.00000 0.00002 43 1D 0 0.00000 -0.04122 0.00724 0.00000 -0.01806 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00001 45 1D-1 0.00000 0.00000 0.00000 0.00001 0.00000 46 1D+2 0.00000 -0.02025 0.01689 0.00000 -0.00974 47 1D-2 -0.03248 0.00000 0.00000 0.02235 0.00000 48 16 O 1S 0.00000 -0.22342 0.05096 0.00000 -0.38922 49 1PX 0.00000 0.03442 -0.00709 0.00000 0.13474 50 1PY -0.05629 0.00000 0.00000 0.08293 0.00000 51 1PZ 0.00000 -0.03050 -0.00386 0.00000 0.16289 52 17 O 1S 0.00000 -0.22323 0.05095 0.00000 -0.38922 53 1PX 0.00000 0.03447 -0.00710 0.00000 0.13486 54 1PY -0.05631 0.00000 0.00000 0.08297 0.00000 55 1PZ 0.00000 0.03047 0.00386 0.00000 -0.16292 56 18 H 1S 0.17969 0.10675 -0.13436 -0.11077 -0.13515 57 19 H 1S -0.17969 0.10675 -0.13436 0.11077 -0.13515 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 1 1 C 1S 0.06703 0.18957 0.00001 -0.09026 0.10920 2 1PX -0.20887 -0.16464 0.00004 -0.14147 0.15260 3 1PY 0.02675 -0.08512 -0.00005 0.17984 -0.01107 4 1PZ 0.00000 0.00001 0.27423 0.00007 -0.00014 5 2 C 1S 0.06703 -0.18957 0.00001 -0.09026 -0.10920 6 1PX -0.20887 0.16464 0.00004 -0.14147 -0.15260 7 1PY -0.02675 -0.08512 0.00005 -0.17984 -0.01107 8 1PZ 0.00000 -0.00001 0.27423 0.00007 0.00014 9 3 C 1S 0.07110 0.18958 -0.00001 0.02935 -0.02305 10 1PX 0.06022 -0.00754 -0.00008 0.33086 0.04597 11 1PY 0.29968 0.21579 0.00001 -0.06104 0.37273 12 1PZ 0.00000 0.00000 0.14016 0.00004 0.00008 13 4 C 1S 0.02046 -0.19510 0.00000 -0.00061 -0.05042 14 1PX 0.23822 -0.16058 0.00007 -0.31850 0.12781 15 1PY 0.24113 -0.10136 -0.00005 0.15399 0.00228 16 1PZ -0.00002 0.00001 0.08117 0.00004 0.00002 17 5 C 1S 0.02046 0.19510 0.00000 -0.00061 0.05042 18 1PX 0.23822 0.16058 0.00007 -0.31850 -0.12781 19 1PY -0.24113 -0.10136 0.00005 -0.15399 0.00228 20 1PZ -0.00002 -0.00001 0.08117 0.00004 -0.00002 21 6 C 1S 0.07110 -0.18958 -0.00001 0.02935 0.02305 22 1PX 0.06022 0.00754 -0.00008 0.33086 -0.04597 23 1PY -0.29968 0.21579 -0.00001 0.06104 0.37273 24 1PZ 0.00000 0.00000 0.14016 0.00004 -0.00008 25 7 C 1S -0.09139 0.03116 -0.00004 0.05939 -0.02787 26 1PX 0.15539 0.31265 0.00006 -0.07525 -0.16513 27 1PY 0.23936 0.08008 0.00000 0.12271 0.22398 28 1PZ -0.00002 0.00004 0.45639 0.00011 -0.00058 29 8 C 1S -0.09139 -0.03116 -0.00004 0.05939 0.02787 30 1PX 0.15539 -0.31265 0.00006 -0.07525 0.16513 31 1PY -0.23936 0.08008 0.00000 -0.12271 0.22398 32 1PZ -0.00002 -0.00004 0.45639 0.00011 0.00058 33 9 H 1S 0.22663 0.24504 0.00000 -0.02681 0.25638 34 10 H 1S 0.22355 -0.22920 0.00002 -0.13612 0.05306 35 11 H 1S 0.22355 0.22920 0.00002 -0.13612 -0.05306 36 12 H 1S 0.22663 -0.24504 0.00000 -0.02681 -0.25638 37 13 H 1S -0.14226 -0.04339 -0.22782 -0.01235 -0.08937 38 14 H 1S -0.14226 0.04339 -0.22782 -0.01235 0.08937 39 15 S 1S -0.00400 0.00000 0.00004 -0.09694 0.00000 40 1PX 0.05859 0.00000 -0.00002 0.22274 0.00000 41 1PY 0.00000 0.22148 0.00000 0.00000 -0.34348 42 1PZ 0.00000 0.00000 0.16705 0.00007 0.00000 43 1D 0 0.00334 0.00000 0.00002 -0.01831 0.00000 44 1D+1 0.00000 0.00000 0.02438 0.00002 0.00000 45 1D-1 0.00000 0.00001 0.00000 0.00000 0.00002 46 1D+2 0.02079 0.00000 0.00000 -0.01945 0.00000 47 1D-2 0.00000 -0.00580 0.00000 0.00000 -0.00293 48 16 O 1S 0.04988 0.00000 0.18784 0.21680 0.00000 49 1PX 0.00500 0.00000 -0.17022 -0.00458 0.00000 50 1PY 0.00000 0.16429 0.00000 0.00000 -0.28695 51 1PZ -0.03615 0.00000 -0.08915 -0.28208 0.00000 52 17 O 1S 0.04988 0.00000 -0.18790 0.21678 0.00000 53 1PX 0.00499 0.00000 0.17036 -0.00458 0.00000 54 1PY 0.00000 0.16441 0.00000 0.00000 -0.28705 55 1PZ 0.03616 0.00000 -0.08919 0.28220 0.00000 56 18 H 1S -0.14227 -0.04331 0.22777 -0.01225 -0.09002 57 19 H 1S -0.14227 0.04331 0.22777 -0.01225 0.09002 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 1 1 C 1S 0.00007 0.06410 0.05013 -0.00463 0.00001 2 1PX 0.00023 0.02988 -0.20993 -0.29196 0.00127 3 1PY 0.00001 0.31987 -0.02290 -0.10465 0.00043 4 1PZ 0.12908 0.00003 0.00004 0.00085 0.19564 5 2 C 1S -0.00007 0.06410 -0.05013 -0.00463 0.00001 6 1PX -0.00023 0.02988 0.20993 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0.000000 0.000000 0.000000 0.000000 13 H 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924259 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772888 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C 0.043028 2 C 0.043028 3 C -0.169651 4 C -0.137211 5 C -0.137211 6 C -0.169651 7 C -0.797111 8 C -0.797111 9 H 0.157525 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227139 14 H 0.227139 15 S 2.444420 16 O -0.924259 17 O -0.924114 18 H 0.227112 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043028 2 C 0.043028 3 C -0.012125 4 C 0.013934 5 C 0.013934 6 C -0.012125 7 C -0.342860 8 C -0.342860 15 S 2.444420 16 O -0.924259 17 O -0.924114 APT charges: 1 1 C 0.135116 2 C 0.135116 3 C -0.190069 4 C -0.187364 5 C -0.187364 6 C -0.190069 7 C -1.152565 8 C -1.152565 9 H 0.187810 10 H 0.190318 11 H 0.190318 12 H 0.187810 13 H 0.271849 14 H 0.271849 15 S 3.461497 16 O -1.257621 17 O -1.257627 18 H 0.271822 19 H 0.271822 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135116 2 C 0.135116 3 C -0.002259 4 C 0.002955 5 C 0.002955 6 C -0.002259 7 C -0.608894 8 C -0.608894 15 S 3.461497 16 O -1.257621 17 O -1.257627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535840101D+02 E-N=-6.097491776955D+02 KE=-3.445633060720D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119349 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633060720D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.956 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8226 -0.9734 -0.0867 -0.0094 0.4740 1.7118 Low frequencies --- 51.5822 127.8422 230.4200 Diagonal vibrational polarizability: 47.8227857 41.0217681 108.7761411 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 -- 51.5821 127.8422 230.4200 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4052 298.7352 299.2857 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.37 0.04 0.00 13 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 19 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9288 403.9904 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.9678 14.2633 151.1839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 19 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9641 495.8712 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 19 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9466 637.9520 796.5455 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 19 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.9096 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4310 12.0034 198.6594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6259 885.0646 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 19 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.2306 956.4805 983.6269 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9717 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 19 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4416 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 438.4298 93.1827 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 0.12 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 14 1 0.12 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.10 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 19 1 0.10 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 28 29 30 A A A Frequencies -- 1076.2884 1136.9220 1146.4479 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8474 16.4573 7.7238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 19 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7186 1204.2265 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6437 29.9623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.35 -0.27 14 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.35 -0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 0.26 0.10 0.18 -0.34 -0.26 -0.19 0.34 0.27 19 1 -0.33 -0.26 0.10 -0.18 -0.34 0.26 -0.19 -0.34 0.27 34 35 36 A A A Frequencies -- 1219.2355 1232.4374 1246.4577 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8758 119.5461 291.7958 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.39 -0.14 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 14 1 0.39 -0.14 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 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 -0.39 -0.14 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 19 1 0.39 -0.14 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0960 1288.6221 1374.3367 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9260 0.2383 58.1376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 19 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.3634 1519.2196 1642.0486 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2100 78.3741 0.7412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 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 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 19 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 43 44 45 A A A Frequencies -- 1660.0083 2657.8711 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2644 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 8 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.38 -0.07 -0.32 -0.38 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.38 -0.07 0.32 -0.38 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.03 -0.02 -0.03 -0.07 -0.32 0.38 0.07 0.32 -0.38 19 1 -0.03 -0.02 0.03 0.07 -0.32 -0.38 0.07 -0.32 -0.38 46 47 48 A A A Frequencies -- 2740.0805 2745.4390 2747.2006 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3809 24.1866 4.3544 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 49 50 51 A A A Frequencies -- 2753.8326 2758.3001 2767.5532 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7025 331.1393 81.6018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 19 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 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 -- 714.036792670.392143007.97347 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46745 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176795D-46 -46.752529 -107.651677 Total V=0 0.786095D+16 15.895475 36.600684 Vib (Bot) 0.240894D-60 -60.618175 -139.578505 Vib (Bot) 1 0.400702D+01 0.602822 1.388049 Vib (Bot) 2 0.159552D+01 0.202902 0.467200 Vib (Bot) 3 0.854623D+00 -0.068225 -0.157095 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306327 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821214 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375402D+00 -0.425503 -0.979757 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107110D+03 2.029830 4.673856 Vib (V=0) 1 0.453810D+01 0.656874 1.512508 Vib (V=0) 2 0.217203D+01 0.336866 0.775662 Vib (V=0) 3 0.149014D+01 0.173228 0.398871 Vib (V=0) 4 0.138989D+01 0.142982 0.329227 Vib (V=0) 5 0.130984D+01 0.117219 0.269907 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001253 0.000000170 -0.000001920 2 6 0.000001236 -0.000000214 -0.000001912 3 6 -0.000004692 -0.000000131 0.000000162 4 6 0.000003515 -0.000004561 -0.000005015 5 6 0.000003521 0.000004573 -0.000005025 6 6 -0.000004752 0.000000134 0.000000153 7 6 0.000000616 -0.000001488 -0.000010097 8 6 0.000000587 0.000001483 -0.000010099 9 1 0.000000354 0.000000349 -0.000000812 10 1 0.000000249 0.000000504 0.000003361 11 1 0.000000253 -0.000000500 0.000003366 12 1 0.000000347 -0.000000344 -0.000000810 13 1 -0.000008905 -0.000005551 0.000007050 14 1 -0.000008911 0.000005554 0.000007045 15 16 0.000007352 -0.000000008 -0.000146668 16 8 -0.000039839 0.000000012 0.000071124 17 8 0.000031552 0.000000005 0.000070648 18 1 0.000008135 0.000006217 0.000009724 19 1 0.000008129 -0.000006207 0.000009724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146668 RMS 0.000024894 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081099 RMS 0.000011093 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007849 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R2 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R14 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R15 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R16 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R17 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R18 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R19 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 R20 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A12 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A15 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A19 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A20 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A22 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A24 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A25 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A26 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A27 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A28 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A30 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A33 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A34 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A35 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A36 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D3 3.14154 0.00000 0.00000 0.00006 0.00006 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -2.12966 0.00000 0.00000 0.00008 0.00008 -2.12959 D12 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D13 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D14 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D17 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D20 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D21 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D22 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D23 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D24 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D27 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D28 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D31 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D35 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D36 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D39 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D40 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D41 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D42 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D43 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D44 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D45 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D47 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D48 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D49 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D50 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D51 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D52 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D53 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D54 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.250334D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.4463 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.1315 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1315 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4238 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4004 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4122 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5381 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9938 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4682 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9938 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5381 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4122 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1874 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5769 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5692 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2587 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2717 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5769 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2717 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6392 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3527 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.364 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3527 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.364 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0032 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0013 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9977 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0022 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0121 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0206 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9912 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -180.0019 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.976 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9987 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -180.0023 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0022 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0121 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0014 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0206 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9912 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 180.0019 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.976 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9944 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9987 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0058 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9955 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0045 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9987 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9944 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0058 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.002 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1163 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1365 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5701 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4517 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.2954 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5641 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.3176 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4295 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.002 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1163 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1365 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4517 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2954 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5641 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.3176 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 19:54:53 2017.