Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8052. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels A lder\ts_optimised_final_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.89638 -0.72398 0.42633 C -1.84519 -1.41358 -0.07889 C -0.69959 -0.72993 -0.66537 C -0.69959 0.72991 -0.66539 C -1.84518 1.41358 -0.07892 C -2.89637 0.724 0.42632 H 0.55805 -2.46556 -0.77837 H -3.76313 -1.23181 0.84816 H -1.82746 -2.50333 -0.07904 C 0.44163 -1.41321 -1.01091 C 0.44164 1.41318 -1.01094 H -1.82744 2.50333 -0.07909 H -3.76312 1.23184 0.84814 H 0.55806 2.46553 -0.77843 O 3.08221 -0.00001 -0.20054 O 1.37826 0.00004 1.72012 S 1.76722 0. 0.35034 H 1.13401 1.09225 -1.78346 H 1.134 -1.09231 -1.78344 Add virtual bond connecting atoms S17 and C10 Dist= 4.47D+00. Add virtual bond connecting atoms S17 and C11 Dist= 4.47D+00. Add virtual bond connecting atoms S17 and H18 Dist= 4.69D+00. Add virtual bond connecting atoms S17 and H19 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 estimate D2E/DX2 ! ! R2 R(1,6) 1.448 estimate D2E/DX2 ! ! R3 R(1,8) 1.0895 estimate D2E/DX2 ! ! R4 R(2,3) 1.4573 estimate D2E/DX2 ! ! R5 R(2,9) 1.0899 estimate D2E/DX2 ! ! R6 R(3,4) 1.4598 estimate D2E/DX2 ! ! R7 R(3,10) 1.3743 estimate D2E/DX2 ! ! R8 R(4,5) 1.4573 estimate D2E/DX2 ! ! R9 R(4,11) 1.3743 estimate D2E/DX2 ! ! R10 R(5,6) 1.3549 estimate D2E/DX2 ! ! R11 R(5,12) 1.0899 estimate D2E/DX2 ! ! R12 R(6,13) 1.0895 estimate D2E/DX2 ! ! R13 R(7,10) 1.084 estimate D2E/DX2 ! ! R14 R(10,17) 2.368 estimate D2E/DX2 ! ! R15 R(10,19) 1.0859 estimate D2E/DX2 ! ! R16 R(11,14) 1.084 estimate D2E/DX2 ! ! R17 R(11,17) 2.368 estimate D2E/DX2 ! ! R18 R(11,18) 1.0859 estimate D2E/DX2 ! ! R19 R(15,17) 1.4257 estimate D2E/DX2 ! ! R20 R(16,17) 1.4239 estimate D2E/DX2 ! ! R21 R(17,18) 2.4793 estimate D2E/DX2 ! ! R22 R(17,19) 2.4793 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.5942 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.6236 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.7816 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.4122 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.4376 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.1427 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.9775 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.3819 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.8138 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.9776 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.8138 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.3819 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.4122 estimate D2E/DX2 ! ! A14 A(4,5,12) 117.1427 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.4376 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.5941 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.7817 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.6235 estimate D2E/DX2 ! ! A19 A(3,10,7) 121.1924 estimate D2E/DX2 ! ! A20 A(3,10,17) 91.3527 estimate D2E/DX2 ! ! A21 A(3,10,19) 124.1539 estimate D2E/DX2 ! ! A22 A(7,10,17) 113.3246 estimate D2E/DX2 ! ! A23 A(7,10,19) 111.7792 estimate D2E/DX2 ! ! A24 A(4,11,14) 121.1925 estimate D2E/DX2 ! ! A25 A(4,11,17) 91.3527 estimate D2E/DX2 ! ! A26 A(4,11,18) 124.154 estimate D2E/DX2 ! ! A27 A(14,11,17) 113.3242 estimate D2E/DX2 ! ! A28 A(14,11,18) 111.7792 estimate D2E/DX2 ! ! A29 A(10,17,11) 73.2811 estimate D2E/DX2 ! ! A30 A(10,17,15) 107.1093 estimate D2E/DX2 ! ! A31 A(10,17,16) 113.5842 estimate D2E/DX2 ! ! A32 A(10,17,18) 67.9883 estimate D2E/DX2 ! ! A33 A(11,17,15) 107.1092 estimate D2E/DX2 ! ! A34 A(11,17,16) 113.5834 estimate D2E/DX2 ! ! A35 A(11,17,19) 67.9883 estimate D2E/DX2 ! ! A36 A(15,17,16) 128.5824 estimate D2E/DX2 ! ! A37 A(15,17,18) 84.4347 estimate D2E/DX2 ! ! A38 A(15,17,19) 84.4347 estimate D2E/DX2 ! ! A39 A(16,17,18) 139.2998 estimate D2E/DX2 ! ! A40 A(16,17,19) 139.3007 estimate D2E/DX2 ! ! A41 A(18,17,19) 52.2784 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.4898 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.5354 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 178.8018 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.173 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0001 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7193 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7195 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.452 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 171.018 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.531 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -9.965 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0002 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 169.7356 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -169.7353 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.0001 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -5.4218 estimate D2E/DX2 ! ! D18 D(2,3,10,17) -123.9296 estimate D2E/DX2 ! ! D19 D(2,3,10,19) 153.7865 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 163.9559 estimate D2E/DX2 ! ! D21 D(4,3,10,17) 45.4481 estimate D2E/DX2 ! ! D22 D(4,3,10,19) -36.8358 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -1.4522 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.5308 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -171.0182 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 9.9648 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -163.9558 estimate D2E/DX2 ! ! D28 D(3,4,11,17) -45.4484 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 36.8359 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 5.4219 estimate D2E/DX2 ! ! D31 D(5,4,11,17) 123.9293 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -153.7864 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 1.4897 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -178.8018 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.5355 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.173 estimate D2E/DX2 ! ! D37 D(3,10,17,11) -50.4048 estimate D2E/DX2 ! ! D38 D(3,10,17,15) -153.6396 estimate D2E/DX2 ! ! D39 D(3,10,17,16) 58.5416 estimate D2E/DX2 ! ! D40 D(3,10,17,18) -77.1658 estimate D2E/DX2 ! ! D41 D(7,10,17,11) -175.4586 estimate D2E/DX2 ! ! D42 D(7,10,17,15) 81.3066 estimate D2E/DX2 ! ! D43 D(7,10,17,16) -66.5122 estimate D2E/DX2 ! ! D44 D(7,10,17,18) 157.7805 estimate D2E/DX2 ! ! D45 D(4,11,17,10) 50.4048 estimate D2E/DX2 ! ! D46 D(4,11,17,15) 153.6397 estimate D2E/DX2 ! ! D47 D(4,11,17,16) -58.5426 estimate D2E/DX2 ! ! D48 D(4,11,17,19) 77.1658 estimate D2E/DX2 ! ! D49 D(14,11,17,10) 175.4586 estimate D2E/DX2 ! ! D50 D(14,11,17,15) -81.3065 estimate D2E/DX2 ! ! D51 D(14,11,17,16) 66.5111 estimate D2E/DX2 ! ! D52 D(14,11,17,19) -157.7805 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 -2.896379 -0.723983 0.426334 2 6 0 -1.845193 -1.413579 -0.078888 3 6 0 -0.699594 -0.729930 -0.665374 4 6 0 -0.699590 0.729911 -0.665390 5 6 0 -1.845183 1.413580 -0.078916 6 6 0 -2.896374 0.724001 0.426321 7 1 0 0.558048 -2.465560 -0.778371 8 1 0 -3.763131 -1.231811 0.848159 9 1 0 -1.827457 -2.503327 -0.079039 10 6 0 0.441635 -1.413210 -1.010907 11 6 0 0.441642 1.413177 -1.010941 12 1 0 -1.827439 2.503327 -0.079088 13 1 0 -3.763121 1.231844 0.848137 14 1 0 0.558063 2.465532 -0.778427 15 8 0 3.082207 -0.000007 -0.200545 16 8 0 1.378263 0.000036 1.720123 17 16 0 1.767220 0.000001 0.350341 18 1 0 1.134008 1.092252 -1.783465 19 1 0 1.134005 -1.092305 -1.783436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453105 1.457305 0.000000 4 C 2.851587 2.500188 1.459841 0.000000 5 C 2.435050 2.827159 2.500188 1.457305 0.000000 6 C 1.447984 2.435049 2.851588 2.453106 1.354912 7 H 4.051848 2.715052 2.146356 3.435906 4.616545 8 H 1.089534 2.137976 3.453683 3.940110 3.396481 9 H 2.136366 1.089892 2.181926 3.474150 3.916947 10 C 3.699058 2.469462 1.374288 2.452498 3.753516 11 C 4.216112 3.753517 2.452497 1.374288 2.469461 12 H 3.437094 3.916946 3.474150 2.181925 1.089891 13 H 2.180463 3.396481 3.940110 3.453683 2.137976 14 H 4.853620 4.616546 3.435907 2.146357 2.715052 15 O 6.054800 5.127598 3.879545 3.879542 5.127591 16 O 4.524451 3.952900 3.246681 3.246670 3.952879 17 S 4.720072 3.902816 2.765800 2.765796 3.902810 18 H 4.942261 4.249754 2.816482 2.177950 3.447364 19 H 4.611154 3.447364 2.177949 2.816482 4.249754 6 7 8 9 10 6 C 0.000000 7 H 4.853619 0.000000 8 H 2.180462 4.779155 0.000000 9 H 3.437094 2.486187 2.494651 0.000000 10 C 4.216112 1.084004 4.600988 2.684308 0.000000 11 C 3.699059 3.887446 5.303992 4.621283 2.826387 12 H 2.136366 5.556022 4.307893 5.006654 4.621282 13 H 1.089534 5.915135 2.463655 4.307894 5.303992 14 H 4.051849 4.931092 5.915137 5.556025 3.887447 15 O 6.054798 3.575502 7.033902 5.512366 3.102652 16 O 4.524441 3.604773 5.358330 4.447522 3.214508 17 S 4.720070 2.969020 5.687703 4.401445 2.367982 18 H 4.611154 3.741653 6.025669 4.960195 2.711746 19 H 4.942261 1.796583 5.561177 3.696784 1.085890 11 12 13 14 15 11 C 0.000000 12 H 2.684307 0.000000 13 H 4.600987 2.494650 0.000000 14 H 1.084005 2.486186 4.779156 0.000000 15 O 3.102646 5.512355 7.033897 3.575491 0.000000 16 O 3.214489 4.447488 5.358315 3.604740 2.567565 17 S 2.367976 4.401434 5.687698 2.969010 1.425716 18 H 1.085890 3.696783 5.561177 1.796583 2.737544 19 H 2.711744 4.960194 6.025669 3.741652 2.737544 16 17 18 19 16 O 0.000000 17 S 1.423935 0.000000 18 H 3.678006 2.479334 0.000000 19 H 3.678015 2.479334 2.184557 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852834 0.723983 0.446448 2 6 0 1.801648 1.413579 -0.058774 3 6 0 0.656049 0.729930 -0.645260 4 6 0 0.656045 -0.729911 -0.645276 5 6 0 1.801638 -1.413580 -0.058802 6 6 0 2.852829 -0.724001 0.446435 7 1 0 -0.601593 2.465560 -0.758257 8 1 0 3.719586 1.231811 0.868273 9 1 0 1.783912 2.503327 -0.058925 10 6 0 -0.485180 1.413210 -0.990793 11 6 0 -0.485187 -1.413177 -0.990827 12 1 0 1.783894 -2.503327 -0.058974 13 1 0 3.719576 -1.231844 0.868251 14 1 0 -0.601608 -2.465532 -0.758313 15 8 0 -3.125752 0.000007 -0.180431 16 8 0 -1.421808 -0.000036 1.740237 17 16 0 -1.810765 -0.000001 0.370455 18 1 0 -1.177553 -1.092252 -1.763351 19 1 0 -1.177550 1.092305 -1.763322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053108 0.7011253 0.6546399 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.391074975577 1.368129586619 0.843664108988 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.404621333228 2.671277187816 -0.111067107321 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.239752952852 1.379367827353 -1.219365028092 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.239745367751 -1.379331860205 -1.219395263710 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.404602385233 -2.671279056307 -0.111120019653 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.391065500962 -1.368163618181 0.843639542548 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.136845969216 4.659233217941 -1.432898411930 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.028998889820 2.327785413676 1.640797834992 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.371105170091 4.730602461994 -0.111352455967 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.916857299793 2.670579919910 -1.872327767967 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.916870578596 -2.670517455638 -1.872392018655 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371071065176 -4.730602440122 -0.111445052547 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.028979948349 -2.327847822238 1.640756261018 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 -1.136874403597 -4.659180198122 -1.433004236593 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -5.906815239319 0.000013327123 -0.340965519469 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 O16 Shell 16 SP 6 bf 43 - 46 -2.686827733547 -0.000067961678 3.288570992728 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.421849941015 -0.000001814284 0.700058150972 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 H18 Shell 18 S 6 bf 56 - 56 -2.225252696558 -2.064057084017 -3.332250809737 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 -2.225246988178 2.064157367661 -3.332196007679 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 337.7123792794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173776126E-02 A.U. after 19 cycles NFock= 18 Conv=0.92D-08 -V/T= 1.0001 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.00848 0.29617 -0.04784 0.38778 0.17280 2 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 3 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11991 4 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 5 2 C 1S 0.01806 0.32673 -0.04902 0.17465 0.38235 6 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03733 7 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 8 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 9 3 C 1S 0.06067 0.41303 -0.05960 -0.25025 0.30073 10 1PX -0.02543 0.02945 -0.00347 0.18557 0.00027 11 1PY -0.01004 -0.06035 0.00581 0.02707 0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 13 4 C 1S 0.06067 0.41303 -0.05960 -0.25025 -0.30073 14 1PX -0.02543 0.02945 -0.00347 0.18557 -0.00027 15 1PY 0.01004 0.06035 -0.00581 -0.02707 0.20439 16 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 17 5 C 1S 0.01806 0.32673 -0.04902 0.17465 -0.38235 18 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 19 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00332 20 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 21 6 C 1S 0.00848 0.29617 -0.04784 0.38778 -0.17280 22 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 23 1PY 0.00162 0.04477 -0.00723 0.06444 0.11991 24 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 25 7 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 26 8 H 1S 0.00150 0.08381 -0.01418 0.14412 0.06974 27 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 28 10 C 1S 0.06750 0.19936 -0.05041 -0.31640 0.30271 29 1PX -0.00850 0.08853 0.00021 -0.05477 0.09978 30 1PY -0.02723 -0.06519 0.01343 0.07968 0.00184 31 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 32 11 C 1S 0.06750 0.19936 -0.05041 -0.31640 -0.30271 33 1PX -0.00850 0.08853 0.00021 -0.05477 -0.09978 34 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 35 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17474 37 13 H 1S 0.00150 0.08381 -0.01418 0.14412 -0.06974 38 14 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 39 15 O 1S 0.42851 -0.15837 -0.57015 0.08782 0.00000 40 1PX 0.22784 -0.04865 -0.17944 0.00867 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.01147 42 1PZ 0.12374 -0.03187 -0.04356 0.03046 0.00000 43 16 O 1S 0.44563 0.02140 0.58786 0.06690 0.00000 44 1PX -0.09695 0.01912 -0.02875 -0.02637 0.00000 45 1PY 0.00001 0.00000 0.00000 0.00000 0.01148 46 1PZ -0.24612 -0.00877 -0.18223 -0.00624 0.00000 47 17 S 1S 0.63389 -0.02778 -0.00742 -0.02251 0.00000 48 1PX -0.15142 0.12079 0.30235 -0.09625 0.00000 49 1PY -0.00001 0.00000 -0.00001 0.00000 0.04854 50 1PZ 0.14321 0.00139 0.36664 0.07499 0.00000 51 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 52 1D+1 0.07306 -0.01519 -0.00929 0.01605 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00366 54 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00448 56 18 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 57 19 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.28037 0.29489 0.10219 0.24444 -0.03384 2 1PX 0.06408 0.15314 0.10913 0.06757 -0.05676 3 1PY -0.18573 -0.11616 -0.20262 0.15084 0.03125 4 1PZ 0.03184 0.07638 0.05055 0.03386 -0.02281 5 2 C 1S -0.28201 -0.18681 -0.29078 -0.12658 0.03963 6 1PX -0.16703 0.14968 -0.01807 0.26165 0.01087 7 1PY 0.01299 0.01754 -0.19786 -0.01173 -0.01228 8 1PZ -0.07693 0.07986 -0.01354 0.13105 0.01556 9 3 C 1S 0.13119 -0.19807 0.20640 -0.21134 -0.02955 10 1PX -0.15858 -0.21370 -0.04184 -0.13357 0.03354 11 1PY 0.08666 0.07073 -0.31043 -0.12604 -0.04754 12 1PZ -0.05865 -0.08260 -0.03365 -0.06275 0.05928 13 4 C 1S -0.13120 -0.19806 0.20640 0.21134 -0.02955 14 1PX 0.15858 -0.21370 -0.04183 0.13357 0.03355 15 1PY 0.08666 -0.07073 0.31043 -0.12604 0.04754 16 1PZ 0.05865 -0.08261 -0.03364 0.06275 0.05928 17 5 C 1S 0.28201 -0.18681 -0.29078 0.12658 0.03964 18 1PX 0.16703 0.14968 -0.01807 -0.26165 0.01086 19 1PY 0.01298 -0.01754 0.19786 -0.01173 0.01227 20 1PZ 0.07694 0.07986 -0.01354 -0.13105 0.01556 21 6 C 1S 0.28037 0.29489 0.10220 -0.24444 -0.03384 22 1PX -0.06408 0.15314 0.10913 -0.06756 -0.05677 23 1PY -0.18573 0.11616 0.20262 0.15085 -0.03125 24 1PZ -0.03184 0.07639 0.05055 -0.03385 -0.02281 25 7 H 1S 0.16442 0.13489 -0.18089 0.15850 -0.06270 26 8 H 1S -0.13797 0.18816 0.05355 0.19401 -0.03998 27 9 H 1S -0.11676 -0.07304 -0.24978 -0.06685 0.00924 28 10 C 1S 0.35979 0.28078 -0.16838 0.24340 -0.08832 29 1PX 0.03077 -0.10641 0.06144 -0.20056 -0.06995 30 1PY 0.00315 0.01004 -0.17413 0.06882 -0.05499 31 1PZ 0.00223 -0.04934 0.01182 -0.08762 0.04782 32 11 C 1S -0.35979 0.28078 -0.16838 -0.24340 -0.08833 33 1PX -0.03077 -0.10641 0.06144 0.20056 -0.06995 34 1PY 0.00315 -0.01004 0.17413 0.06881 0.05499 35 1PZ -0.00223 -0.04934 0.01182 0.08762 0.04782 36 12 H 1S 0.11676 -0.07304 -0.24978 0.06684 0.00924 37 13 H 1S 0.13797 0.18816 0.05355 -0.19401 -0.03998 38 14 H 1S -0.16442 0.13489 -0.18089 -0.15849 -0.06270 39 15 O 1S 0.00000 -0.12086 0.02814 0.00000 -0.49636 40 1PX 0.00000 0.02792 -0.00614 0.00000 0.26852 41 1PY 0.02048 0.00000 0.00000 0.04506 0.00000 42 1PZ 0.00000 -0.02671 0.00337 0.00000 0.09321 43 16 O 1S 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0.06542 0.03371 -0.02084 5 2 C 1S 0.01672 0.07897 -0.18145 -0.00933 0.01524 6 1PX -0.04764 0.24749 0.02733 0.03372 -0.01265 7 1PY 0.28503 0.10195 -0.21384 -0.04460 -0.11433 8 1PZ -0.00994 0.10540 0.01297 0.17774 0.01114 9 3 C 1S 0.09118 -0.03619 0.20624 -0.06032 0.03526 10 1PX -0.15951 -0.11666 -0.15309 -0.21486 0.01679 11 1PY 0.08588 -0.24197 0.08107 0.06329 -0.00552 12 1PZ -0.04432 -0.09973 -0.06034 0.19806 0.06003 13 4 C 1S 0.09118 -0.03619 -0.20624 -0.06032 -0.03527 14 1PX -0.15951 -0.11665 0.15308 -0.21486 -0.01682 15 1PY -0.08588 0.24197 0.08106 -0.06329 -0.00553 16 1PZ -0.04433 -0.09972 0.06034 0.19807 -0.06001 17 5 C 1S 0.01672 0.07897 0.18145 -0.00933 -0.01524 18 1PX -0.04764 0.24749 -0.02733 0.03372 0.01266 19 1PY -0.28503 -0.10195 -0.21384 0.04461 -0.11433 20 1PZ -0.00994 0.10540 -0.01297 0.17775 -0.01112 21 6 C 1S 0.03379 -0.02859 -0.19132 0.01652 -0.00964 22 1PX 0.29621 -0.09768 -0.13513 -0.17975 0.05604 23 1PY -0.14650 -0.28808 0.08707 0.01955 -0.00556 24 1PZ 0.15055 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0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.10734 52 1D+1 0.00000 0.20228 53 1D-1 0.00000 0.00000 0.05505 54 1D+2 0.00000 0.00000 0.00000 0.06771 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.04651 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 0.82430 57 19 H 1S 0.00000 0.82430 Gross orbital populations: 1 1 1 C 1S 1.10810 2 1PX 1.03477 3 1PY 0.99097 4 1PZ 0.99167 5 2 C 1S 1.11069 6 1PX 0.98471 7 1PY 1.07192 8 1PZ 1.00485 9 3 C 1S 1.08973 10 1PX 0.94268 11 1PY 0.95305 12 1PZ 0.96333 13 4 C 1S 1.08973 14 1PX 0.94268 15 1PY 0.95305 16 1PZ 0.96333 17 5 C 1S 1.11069 18 1PX 0.98471 19 1PY 1.07192 20 1PZ 1.00485 21 6 C 1S 1.10810 22 1PX 1.03477 23 1PY 0.99098 24 1PZ 0.99167 25 7 H 1S 0.83412 26 8 H 1S 0.84977 27 9 H 1S 0.84451 28 10 C 1S 1.13338 29 1PX 1.05872 30 1PY 1.13172 31 1PZ 1.08882 32 11 C 1S 1.13338 33 1PX 1.05872 34 1PY 1.13173 35 1PZ 1.08882 36 12 H 1S 0.84451 37 13 H 1S 0.84977 38 14 H 1S 0.83411 39 15 O 1S 1.87419 40 1PX 1.51516 41 1PY 1.64442 42 1PZ 1.63912 43 16 O 1S 1.87481 44 1PX 1.66811 45 1PY 1.63619 46 1PZ 1.46481 47 17 S 1S 1.80175 48 1PX 0.81609 49 1PY 0.75529 50 1PZ 0.80752 51 1D 0 0.10734 52 1D+1 0.20228 53 1D-1 0.05505 54 1D+2 0.06771 55 1D-2 0.04651 56 18 H 1S 0.82430 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948799 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948795 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172169 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834115 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412639 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412643 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834114 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672885 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643919 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659559 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C -0.125514 2 C -0.172168 3 C 0.051201 4 C 0.051205 5 C -0.172169 6 C -0.125512 7 H 0.165885 8 H 0.150227 9 H 0.155486 10 C -0.412639 11 C -0.412643 12 H 0.155486 13 H 0.150227 14 H 0.165886 15 O -0.672885 16 O -0.643919 17 S 1.340441 18 H 0.175703 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024713 2 C -0.016682 3 C 0.051201 4 C 0.051205 5 C -0.016683 6 C 0.024714 10 C -0.071051 11 C -0.071054 15 O -0.672885 16 O -0.643919 17 S 1.340441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0001 Z= -1.9530 Tot= 3.7678 N-N= 3.377123792794D+02 E-N=-6.035236399869D+02 KE=-3.434126633396D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911281 2 O -1.109519 -1.101018 3 O -1.091788 -0.871271 4 O -1.031675 -1.024894 5 O -0.997328 -1.002862 6 O -0.910144 -0.910249 7 O -0.858973 -0.859477 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607866 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601197 -0.606866 14 O -0.554958 -0.472076 15 O -0.552545 -0.403010 16 O -0.541595 -0.426800 17 O -0.537174 -0.519992 18 O -0.532717 -0.426763 19 O -0.521925 -0.533830 20 O -0.512254 -0.481293 21 O -0.481914 -0.442142 22 O -0.466791 -0.448289 23 O -0.443618 -0.438848 24 O -0.435141 -0.269252 25 O -0.431658 -0.268671 26 O -0.415216 -0.381815 27 O -0.398900 -0.404878 28 O -0.329450 -0.289225 29 O -0.329427 -0.355047 30 V -0.054841 -0.293506 31 V -0.015584 -0.176840 32 V 0.016250 -0.263524 33 V 0.027784 -0.230580 34 V 0.046745 -0.097463 35 V 0.082053 -0.238586 36 V 0.102041 -0.037337 37 V 0.130769 -0.214234 38 V 0.134066 -0.206933 39 V 0.148559 -0.229273 40 V 0.159656 -0.195999 41 V 0.169936 -0.217927 42 V 0.175799 -0.197582 43 V 0.183567 -0.207583 44 V 0.196615 -0.235346 45 V 0.197517 -0.222740 46 V 0.201912 -0.240600 47 V 0.204241 -0.244158 48 V 0.208171 -0.268416 49 V 0.213879 -0.230421 50 V 0.215101 -0.230319 51 V 0.215318 -0.232412 52 V 0.220597 -0.224929 53 V 0.289534 -0.077381 54 V 0.292939 -0.123734 55 V 0.301226 -0.085604 56 V 0.302111 -0.106763 57 V 0.337420 -0.036235 Total kinetic energy from orbitals=-3.434126633396D+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 -0.000001087 0.000001037 0.000000568 2 6 0.000001175 -0.000001054 -0.000000556 3 6 -0.000000784 -0.000000100 0.000000323 4 6 -0.000000762 0.000000152 0.000000218 5 6 0.000000437 0.000000215 -0.000000239 6 6 -0.000000123 -0.000000627 -0.000000049 7 1 0.000000041 -0.000000160 0.000000062 8 1 0.000000072 -0.000000031 -0.000000030 9 1 0.000000036 0.000000437 -0.000000028 10 6 0.000000716 -0.000000155 -0.000000143 11 6 0.000001127 0.000000613 0.000000159 12 1 0.000000033 -0.000000033 -0.000000008 13 1 -0.000000101 0.000000021 0.000000074 14 1 -0.000000173 -0.000000255 -0.000000133 15 8 0.000000326 -0.000000089 -0.000000254 16 8 0.000000078 -0.000000195 0.000000005 17 16 -0.000000783 0.000000274 0.000000123 18 1 -0.000000126 -0.000000020 -0.000000122 19 1 -0.000000101 -0.000000029 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001207 RMS 0.000000183 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 --- 0.01596 0.01693 0.01851 0.01993 0.02037 Eigenvalues --- 0.02064 0.02084 0.02200 0.02325 0.02392 Eigenvalues --- 0.02652 0.03093 0.03256 0.04801 0.05335 Eigenvalues --- 0.05903 0.07269 0.07515 0.07919 0.09737 Eigenvalues --- 0.14222 0.15395 0.15898 0.15993 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.18939 0.19795 Eigenvalues --- 0.21995 0.22520 0.23728 0.31512 0.32180 Eigenvalues --- 0.33094 0.34825 0.34825 0.34867 0.34867 Eigenvalues --- 0.35515 0.35515 0.35709 0.36765 0.37962 Eigenvalues --- 0.44775 0.48578 0.51533 0.53104 1.07654 Eigenvalues --- 1.08587 RFO step: Lambda= 0.00000000D+00 EMin= 1.59609616D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R7 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47484 0.00000 0.00000 0.00000 0.00000 4.47483 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47483 0.00000 0.00000 0.00000 0.00000 4.47482 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R21 4.68526 0.00000 0.00000 0.00000 0.00000 4.68526 R22 4.68526 0.00000 0.00000 0.00000 0.00000 4.68526 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A10 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A21 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97789 0.00000 0.00000 0.00000 0.00000 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59441 0.00000 0.00000 0.00000 0.00000 1.59441 A26 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97788 0.00000 0.00000 0.00000 0.00000 1.97788 A28 1.95091 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27900 0.00000 0.00000 0.00000 0.00000 1.27900 A30 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A31 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A32 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A33 1.86941 0.00000 0.00000 0.00000 0.00000 1.86941 A34 1.98240 0.00000 0.00000 0.00000 0.00000 1.98240 A35 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A36 2.24419 0.00000 0.00000 0.00000 0.00000 2.24419 A37 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A38 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A39 2.43124 0.00000 0.00000 0.00000 0.00000 2.43124 A40 2.43126 0.00000 0.00000 0.00000 0.00000 2.43126 A41 0.91243 0.00000 0.00000 0.00000 0.00000 0.91243 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D3 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D7 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D10 2.98483 0.00000 0.00000 0.00000 0.00000 2.98483 D11 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D12 -0.17392 0.00000 0.00000 0.00000 0.00000 -0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96244 0.00000 0.00000 0.00000 0.00000 2.96244 D15 -2.96244 0.00000 0.00000 0.00000 0.00000 -2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.09463 0.00000 0.00000 0.00000 0.00000 -0.09463 D18 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D19 2.68408 0.00000 0.00000 0.00000 0.00000 2.68408 D20 2.86157 0.00000 0.00000 0.00000 0.00000 2.86157 D21 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D22 -0.64291 0.00000 0.00000 0.00000 0.00000 -0.64291 D23 -0.02535 0.00000 0.00000 0.00000 0.00000 -0.02535 D24 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D25 -2.98483 0.00000 0.00000 0.00000 0.00000 -2.98483 D26 0.17392 0.00000 0.00000 0.00000 0.00000 0.17392 D27 -2.86157 0.00000 0.00000 0.00000 0.00000 -2.86157 D28 -0.79322 0.00000 0.00000 0.00000 0.00000 -0.79322 D29 0.64291 0.00000 0.00000 0.00000 0.00000 0.64291 D30 0.09463 0.00000 0.00000 0.00000 0.00000 0.09463 D31 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 D32 -2.68408 0.00000 0.00000 0.00000 0.00000 -2.68408 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D35 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13348 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 -0.87973 0.00000 0.00000 0.00000 0.00000 -0.87973 D38 -2.68152 0.00000 0.00000 0.00000 0.00000 -2.68152 D39 1.02174 0.00000 0.00000 0.00000 0.00000 1.02174 D40 -1.34680 0.00000 0.00000 0.00000 0.00000 -1.34680 D41 -3.06233 0.00000 0.00000 0.00000 0.00000 -3.06233 D42 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D43 -1.16086 0.00000 0.00000 0.00000 0.00000 -1.16086 D44 2.75379 0.00000 0.00000 0.00000 0.00000 2.75379 D45 0.87973 0.00000 0.00000 0.00000 0.00000 0.87973 D46 2.68152 0.00000 0.00000 0.00000 0.00000 2.68152 D47 -1.02176 0.00000 0.00000 0.00000 0.00000 -1.02176 D48 1.34680 0.00000 0.00000 0.00000 0.00000 1.34680 D49 3.06233 0.00000 0.00000 0.00000 0.00000 3.06233 D50 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D51 1.16084 0.00000 0.00000 0.00000 0.00000 1.16084 D52 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-5.849803D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,17) 2.368 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.084 -DE/DX = 0.0 ! ! R17 R(11,17) 2.368 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4239 -DE/DX = 0.0 ! ! R21 R(17,18) 2.4793 -DE/DX = 0.0 ! ! R22 R(17,19) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6236 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4122 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1427 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9775 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3819 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8138 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9776 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8138 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3819 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4122 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1427 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5941 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7817 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1924 -DE/DX = 0.0 ! ! A20 A(3,10,17) 91.3527 -DE/DX = 0.0 ! ! A21 A(3,10,19) 124.1539 -DE/DX = 0.0 ! ! A22 A(7,10,17) 113.3246 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.7792 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.1925 -DE/DX = 0.0 ! ! A25 A(4,11,17) 91.3527 -DE/DX = 0.0 ! ! A26 A(4,11,18) 124.154 -DE/DX = 0.0 ! ! A27 A(14,11,17) 113.3242 -DE/DX = 0.0 ! ! A28 A(14,11,18) 111.7792 -DE/DX = 0.0 ! ! A29 A(10,17,11) 73.2811 -DE/DX = 0.0 ! ! A30 A(10,17,15) 107.1093 -DE/DX = 0.0 ! ! A31 A(10,17,16) 113.5842 -DE/DX = 0.0 ! ! A32 A(10,17,18) 67.9883 -DE/DX = 0.0 ! ! A33 A(11,17,15) 107.1092 -DE/DX = 0.0 ! ! A34 A(11,17,16) 113.5834 -DE/DX = 0.0 ! ! A35 A(11,17,19) 67.9883 -DE/DX = 0.0 ! ! A36 A(15,17,16) 128.5824 -DE/DX = 0.0 ! ! A37 A(15,17,18) 84.4347 -DE/DX = 0.0 ! ! A38 A(15,17,19) 84.4347 -DE/DX = 0.0 ! ! A39 A(16,17,18) 139.2998 -DE/DX = 0.0 ! ! A40 A(16,17,19) 139.3007 -DE/DX = 0.0 ! ! A41 A(18,17,19) 52.2784 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5354 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8018 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.173 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7193 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7195 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.452 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 171.018 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.531 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -9.965 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7356 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -169.7353 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0001 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.4218 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -123.9296 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 153.7865 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 163.9559 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 45.4481 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -36.8358 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4522 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5308 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.0182 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 9.9648 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -163.9558 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -45.4484 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 36.8359 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 5.4219 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 123.9293 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -153.7864 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4897 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.8018 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.5355 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.173 -DE/DX = 0.0 ! ! D37 D(3,10,17,11) -50.4048 -DE/DX = 0.0 ! ! D38 D(3,10,17,15) -153.6396 -DE/DX = 0.0 ! ! D39 D(3,10,17,16) 58.5416 -DE/DX = 0.0 ! ! D40 D(3,10,17,18) -77.1658 -DE/DX = 0.0 ! ! D41 D(7,10,17,11) -175.4586 -DE/DX = 0.0 ! ! D42 D(7,10,17,15) 81.3066 -DE/DX = 0.0 ! ! D43 D(7,10,17,16) -66.5122 -DE/DX = 0.0 ! ! D44 D(7,10,17,18) 157.7805 -DE/DX = 0.0 ! ! D45 D(4,11,17,10) 50.4048 -DE/DX = 0.0 ! ! D46 D(4,11,17,15) 153.6397 -DE/DX = 0.0 ! ! D47 D(4,11,17,16) -58.5426 -DE/DX = 0.0 ! ! D48 D(4,11,17,19) 77.1658 -DE/DX = 0.0 ! ! D49 D(14,11,17,10) 175.4586 -DE/DX = 0.0 ! ! D50 D(14,11,17,15) -81.3065 -DE/DX = 0.0 ! ! D51 D(14,11,17,16) 66.5111 -DE/DX = 0.0 ! ! D52 D(14,11,17,19) -157.7805 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896379 -0.723983 0.426334 2 6 0 -1.845193 -1.413579 -0.078888 3 6 0 -0.699594 -0.729930 -0.665374 4 6 0 -0.699590 0.729911 -0.665390 5 6 0 -1.845183 1.413580 -0.078916 6 6 0 -2.896374 0.724001 0.426321 7 1 0 0.558048 -2.465560 -0.778371 8 1 0 -3.763131 -1.231811 0.848159 9 1 0 -1.827457 -2.503327 -0.079039 10 6 0 0.441635 -1.413210 -1.010907 11 6 0 0.441642 1.413177 -1.010941 12 1 0 -1.827439 2.503327 -0.079088 13 1 0 -3.763121 1.231844 0.848137 14 1 0 0.558063 2.465532 -0.778427 15 8 0 3.082207 -0.000007 -0.200545 16 8 0 1.378263 0.000036 1.720123 17 16 0 1.767220 0.000001 0.350341 18 1 0 1.134008 1.092252 -1.783465 19 1 0 1.134005 -1.092305 -1.783436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453105 1.457305 0.000000 4 C 2.851587 2.500188 1.459841 0.000000 5 C 2.435050 2.827159 2.500188 1.457305 0.000000 6 C 1.447984 2.435049 2.851588 2.453106 1.354912 7 H 4.051848 2.715052 2.146356 3.435906 4.616545 8 H 1.089534 2.137976 3.453683 3.940110 3.396481 9 H 2.136366 1.089892 2.181926 3.474150 3.916947 10 C 3.699058 2.469462 1.374288 2.452498 3.753516 11 C 4.216112 3.753517 2.452497 1.374288 2.469461 12 H 3.437094 3.916946 3.474150 2.181925 1.089891 13 H 2.180463 3.396481 3.940110 3.453683 2.137976 14 H 4.853620 4.616546 3.435907 2.146357 2.715052 15 O 6.054800 5.127598 3.879545 3.879542 5.127591 16 O 4.524451 3.952900 3.246681 3.246670 3.952879 17 S 4.720072 3.902816 2.765800 2.765796 3.902810 18 H 4.942261 4.249754 2.816482 2.177950 3.447364 19 H 4.611154 3.447364 2.177949 2.816482 4.249754 6 7 8 9 10 6 C 0.000000 7 H 4.853619 0.000000 8 H 2.180462 4.779155 0.000000 9 H 3.437094 2.486187 2.494651 0.000000 10 C 4.216112 1.084004 4.600988 2.684308 0.000000 11 C 3.699059 3.887446 5.303992 4.621283 2.826387 12 H 2.136366 5.556022 4.307893 5.006654 4.621282 13 H 1.089534 5.915135 2.463655 4.307894 5.303992 14 H 4.051849 4.931092 5.915137 5.556025 3.887447 15 O 6.054798 3.575502 7.033902 5.512366 3.102652 16 O 4.524441 3.604773 5.358330 4.447522 3.214508 17 S 4.720070 2.969020 5.687703 4.401445 2.367982 18 H 4.611154 3.741653 6.025669 4.960195 2.711746 19 H 4.942261 1.796583 5.561177 3.696784 1.085890 11 12 13 14 15 11 C 0.000000 12 H 2.684307 0.000000 13 H 4.600987 2.494650 0.000000 14 H 1.084005 2.486186 4.779156 0.000000 15 O 3.102646 5.512355 7.033897 3.575491 0.000000 16 O 3.214489 4.447488 5.358315 3.604740 2.567565 17 S 2.367976 4.401434 5.687698 2.969010 1.425716 18 H 1.085890 3.696783 5.561177 1.796583 2.737544 19 H 2.711744 4.960194 6.025669 3.741652 2.737544 16 17 18 19 16 O 0.000000 17 S 1.423935 0.000000 18 H 3.678006 2.479334 0.000000 19 H 3.678015 2.479334 2.184557 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852834 0.723983 0.446448 2 6 0 1.801648 1.413579 -0.058774 3 6 0 0.656049 0.729930 -0.645260 4 6 0 0.656045 -0.729911 -0.645276 5 6 0 1.801638 -1.413580 -0.058802 6 6 0 2.852829 -0.724001 0.446435 7 1 0 -0.601593 2.465560 -0.758257 8 1 0 3.719586 1.231811 0.868273 9 1 0 1.783912 2.503327 -0.058925 10 6 0 -0.485180 1.413210 -0.990793 11 6 0 -0.485187 -1.413177 -0.990827 12 1 0 1.783894 -2.503327 -0.058974 13 1 0 3.719576 -1.231844 0.868251 14 1 0 -0.601608 -2.465532 -0.758313 15 8 0 -3.125752 0.000007 -0.180431 16 8 0 -1.421808 -0.000036 1.740237 17 16 0 -1.810765 -0.000001 0.370455 18 1 0 -1.177553 -1.092252 -1.763351 19 1 0 -1.177550 1.092305 -1.763322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053108 0.7011253 0.6546399 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|EO1013|15-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.89637932,-0.72398331, 0.42633442|C,-1.84519332,-1.41357931,-0.07888758|C,-0.69959432,-0.7299 3031,-0.66537358|C,-0.69959032,0.72991069,-0.66538958|C,-1.84518332,1. 41357969,-0.07891558|C,-2.89637432,0.72400069,0.42632142|H,0.55804768, -2.46556031,-0.77837058|H,-3.76313132,-1.23181131,0.84815942|H,-1.8274 5732,-2.50332731,-0.07903858|C,0.44163468,-1.41321031,-1.01090658|C,0. 44164168,1.41317669,-1.01094058|H,-1.82743932,2.50332669,-0.07908758|H ,-3.76312132,1.23184369,0.84813742|H,0.55806268,2.46553169,-0.77842658 |O,3.08220668,-0.00000731,-0.20054458|O,1.37826268,0.00003569,1.720123 42|S,1.76721968,0.00000069,0.35034142|H,1.13400768,1.09225169,-1.78346 458|H,1.13400468,-1.09230531,-1.78343558||Version=EM64W-G09RevD.01|Sta te=1-A|HF=0.0040017|RMSD=9.154e-009|RMSF=4.398e-007|Dipole=-1.2677086, -0.0000299,-0.7683572|PG=C01 [X(C8H8O2S1)]||@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:22:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder\ts_optimised_final_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.89637932,-0.72398331,0.42633442 C,0,-1.84519332,-1.41357931,-0.07888758 C,0,-0.69959432,-0.72993031,-0.66537358 C,0,-0.69959032,0.72991069,-0.66538958 C,0,-1.84518332,1.41357969,-0.07891558 C,0,-2.89637432,0.72400069,0.42632142 H,0,0.55804768,-2.46556031,-0.77837058 H,0,-3.76313132,-1.23181131,0.84815942 H,0,-1.82745732,-2.50332731,-0.07903858 C,0,0.44163468,-1.41321031,-1.01090658 C,0,0.44164168,1.41317669,-1.01094058 H,0,-1.82743932,2.50332669,-0.07908758 H,0,-3.76312132,1.23184369,0.84813742 H,0,0.55806268,2.46553169,-0.77842658 O,0,3.08220668,-0.00000731,-0.20054458 O,0,1.37826268,0.00003569,1.72012342 S,0,1.76721968,0.00000069,0.35034142 H,0,1.13400768,1.09225169,-1.78346458 H,0,1.13400468,-1.09230531,-1.78343558 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.368 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.368 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4239 calculate D2E/DX2 analytically ! ! R21 R(17,18) 2.4793 calculate D2E/DX2 analytically ! ! R22 R(17,19) 2.4793 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6236 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4122 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4376 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1427 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9775 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3819 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.8138 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9776 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8138 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3819 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4122 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1427 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4376 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5941 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7817 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6235 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1924 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 91.3527 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 124.1539 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 113.3246 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.7792 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.1925 calculate D2E/DX2 analytically ! ! A25 A(4,11,17) 91.3527 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 124.154 calculate D2E/DX2 analytically ! ! A27 A(14,11,17) 113.3242 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 111.7792 calculate D2E/DX2 analytically ! ! A29 A(10,17,11) 73.2811 calculate D2E/DX2 analytically ! ! A30 A(10,17,15) 107.1093 calculate D2E/DX2 analytically ! ! A31 A(10,17,16) 113.5842 calculate D2E/DX2 analytically ! ! A32 A(10,17,18) 67.9883 calculate D2E/DX2 analytically ! ! A33 A(11,17,15) 107.1092 calculate D2E/DX2 analytically ! ! A34 A(11,17,16) 113.5834 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 67.9883 calculate D2E/DX2 analytically ! ! A36 A(15,17,16) 128.5824 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 84.4347 calculate D2E/DX2 analytically ! ! A38 A(15,17,19) 84.4347 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 139.2998 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 139.3007 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 52.2784 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5354 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8018 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.173 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7193 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7195 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.452 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 171.018 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.531 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -9.965 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0002 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 169.7356 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -169.7353 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0001 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.4218 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -123.9296 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 153.7865 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 163.9559 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 45.4481 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -36.8358 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.4522 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.5308 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.0182 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 9.9648 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -163.9558 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -45.4484 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 36.8359 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 5.4219 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) 123.9293 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -153.7864 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4897 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.8018 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.5355 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.173 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,11) -50.4048 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,15) -153.6396 calculate D2E/DX2 analytically ! ! D39 D(3,10,17,16) 58.5416 calculate D2E/DX2 analytically ! ! D40 D(3,10,17,18) -77.1658 calculate D2E/DX2 analytically ! ! D41 D(7,10,17,11) -175.4586 calculate D2E/DX2 analytically ! ! D42 D(7,10,17,15) 81.3066 calculate D2E/DX2 analytically ! ! D43 D(7,10,17,16) -66.5122 calculate D2E/DX2 analytically ! ! D44 D(7,10,17,18) 157.7805 calculate D2E/DX2 analytically ! ! D45 D(4,11,17,10) 50.4048 calculate D2E/DX2 analytically ! ! D46 D(4,11,17,15) 153.6397 calculate D2E/DX2 analytically ! ! D47 D(4,11,17,16) -58.5426 calculate D2E/DX2 analytically ! ! D48 D(4,11,17,19) 77.1658 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,10) 175.4586 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,15) -81.3065 calculate D2E/DX2 analytically ! ! D51 D(14,11,17,16) 66.5111 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,19) -157.7805 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896379 -0.723983 0.426334 2 6 0 -1.845193 -1.413579 -0.078888 3 6 0 -0.699594 -0.729930 -0.665374 4 6 0 -0.699590 0.729911 -0.665390 5 6 0 -1.845183 1.413580 -0.078916 6 6 0 -2.896374 0.724001 0.426321 7 1 0 0.558048 -2.465560 -0.778371 8 1 0 -3.763131 -1.231811 0.848159 9 1 0 -1.827457 -2.503327 -0.079039 10 6 0 0.441635 -1.413210 -1.010907 11 6 0 0.441642 1.413177 -1.010941 12 1 0 -1.827439 2.503327 -0.079088 13 1 0 -3.763121 1.231844 0.848137 14 1 0 0.558063 2.465532 -0.778427 15 8 0 3.082207 -0.000007 -0.200545 16 8 0 1.378263 0.000036 1.720123 17 16 0 1.767220 0.000001 0.350341 18 1 0 1.134008 1.092252 -1.783465 19 1 0 1.134005 -1.092305 -1.783436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453105 1.457305 0.000000 4 C 2.851587 2.500188 1.459841 0.000000 5 C 2.435050 2.827159 2.500188 1.457305 0.000000 6 C 1.447984 2.435049 2.851588 2.453106 1.354912 7 H 4.051848 2.715052 2.146356 3.435906 4.616545 8 H 1.089534 2.137976 3.453683 3.940110 3.396481 9 H 2.136366 1.089892 2.181926 3.474150 3.916947 10 C 3.699058 2.469462 1.374288 2.452498 3.753516 11 C 4.216112 3.753517 2.452497 1.374288 2.469461 12 H 3.437094 3.916946 3.474150 2.181925 1.089891 13 H 2.180463 3.396481 3.940110 3.453683 2.137976 14 H 4.853620 4.616546 3.435907 2.146357 2.715052 15 O 6.054800 5.127598 3.879545 3.879542 5.127591 16 O 4.524451 3.952900 3.246681 3.246670 3.952879 17 S 4.720072 3.902816 2.765800 2.765796 3.902810 18 H 4.942261 4.249754 2.816482 2.177950 3.447364 19 H 4.611154 3.447364 2.177949 2.816482 4.249754 6 7 8 9 10 6 C 0.000000 7 H 4.853619 0.000000 8 H 2.180462 4.779155 0.000000 9 H 3.437094 2.486187 2.494651 0.000000 10 C 4.216112 1.084004 4.600988 2.684308 0.000000 11 C 3.699059 3.887446 5.303992 4.621283 2.826387 12 H 2.136366 5.556022 4.307893 5.006654 4.621282 13 H 1.089534 5.915135 2.463655 4.307894 5.303992 14 H 4.051849 4.931092 5.915137 5.556025 3.887447 15 O 6.054798 3.575502 7.033902 5.512366 3.102652 16 O 4.524441 3.604773 5.358330 4.447522 3.214508 17 S 4.720070 2.969020 5.687703 4.401445 2.367982 18 H 4.611154 3.741653 6.025669 4.960195 2.711746 19 H 4.942261 1.796583 5.561177 3.696784 1.085890 11 12 13 14 15 11 C 0.000000 12 H 2.684307 0.000000 13 H 4.600987 2.494650 0.000000 14 H 1.084005 2.486186 4.779156 0.000000 15 O 3.102646 5.512355 7.033897 3.575491 0.000000 16 O 3.214489 4.447488 5.358315 3.604740 2.567565 17 S 2.367976 4.401434 5.687698 2.969010 1.425716 18 H 1.085890 3.696783 5.561177 1.796583 2.737544 19 H 2.711744 4.960194 6.025669 3.741652 2.737544 16 17 18 19 16 O 0.000000 17 S 1.423935 0.000000 18 H 3.678006 2.479334 0.000000 19 H 3.678015 2.479334 2.184557 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852834 0.723983 0.446448 2 6 0 1.801648 1.413579 -0.058774 3 6 0 0.656049 0.729930 -0.645260 4 6 0 0.656045 -0.729911 -0.645276 5 6 0 1.801638 -1.413580 -0.058802 6 6 0 2.852829 -0.724001 0.446435 7 1 0 -0.601593 2.465560 -0.758257 8 1 0 3.719586 1.231811 0.868273 9 1 0 1.783912 2.503327 -0.058925 10 6 0 -0.485180 1.413210 -0.990793 11 6 0 -0.485187 -1.413177 -0.990827 12 1 0 1.783894 -2.503327 -0.058974 13 1 0 3.719576 -1.231844 0.868251 14 1 0 -0.601608 -2.465532 -0.758313 15 8 0 -3.125752 0.000007 -0.180431 16 8 0 -1.421808 -0.000036 1.740237 17 16 0 -1.810765 -0.000001 0.370455 18 1 0 -1.177553 -1.092252 -1.763351 19 1 0 -1.177550 1.092305 -1.763322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053108 0.7011253 0.6546399 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.391074975577 1.368129586619 0.843664108988 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.404621333228 2.671277187816 -0.111067107321 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.239752952852 1.379367827353 -1.219365028092 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.239745367751 -1.379331860205 -1.219395263710 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.404602385233 -2.671279056307 -0.111120019653 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.391065500962 -1.368163618181 0.843639542548 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.136845969216 4.659233217941 -1.432898411930 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.028998889820 2.327785413676 1.640797834992 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.371105170091 4.730602461994 -0.111352455967 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.916857299793 2.670579919910 -1.872327767967 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.916870578596 -2.670517455638 -1.872392018655 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371071065176 -4.730602440122 -0.111445052547 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.028979948349 -2.327847822238 1.640756261018 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 -1.136874403597 -4.659180198122 -1.433004236593 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -5.906815239319 0.000013327123 -0.340965519469 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 O16 Shell 16 SP 6 bf 43 - 46 -2.686827733547 -0.000067961678 3.288570992728 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.421849941015 -0.000001814284 0.700058150972 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 H18 Shell 18 S 6 bf 56 - 56 -2.225252696558 -2.064057084017 -3.332250809737 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 -2.225246988178 2.064157367661 -3.332196007679 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 337.7123792794 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder\ts_optimised_final_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173776325E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0001 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=3.33D-01 Max=5.98D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.00848 0.29617 -0.04784 0.38778 0.17280 2 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 3 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11991 4 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 5 2 C 1S 0.01806 0.32673 -0.04902 0.17465 0.38235 6 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03733 7 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 8 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 9 3 C 1S 0.06067 0.41303 -0.05960 -0.25025 0.30073 10 1PX -0.02543 0.02945 -0.00347 0.18557 0.00027 11 1PY -0.01004 -0.06035 0.00581 0.02707 0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 13 4 C 1S 0.06067 0.41303 -0.05960 -0.25025 -0.30073 14 1PX -0.02543 0.02945 -0.00347 0.18557 -0.00027 15 1PY 0.01004 0.06035 -0.00581 -0.02707 0.20439 16 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 17 5 C 1S 0.01806 0.32673 -0.04902 0.17465 -0.38235 18 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 19 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00332 20 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 21 6 C 1S 0.00848 0.29617 -0.04784 0.38778 -0.17280 22 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 23 1PY 0.00162 0.04477 -0.00723 0.06444 0.11991 24 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 25 7 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 26 8 H 1S 0.00150 0.08381 -0.01418 0.14412 0.06974 27 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 28 10 C 1S 0.06750 0.19936 -0.05041 -0.31640 0.30271 29 1PX -0.00850 0.08853 0.00021 -0.05477 0.09978 30 1PY -0.02723 -0.06519 0.01343 0.07968 0.00184 31 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 32 11 C 1S 0.06750 0.19936 -0.05041 -0.31640 -0.30271 33 1PX -0.00850 0.08853 0.00021 -0.05477 -0.09978 34 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 35 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17474 37 13 H 1S 0.00150 0.08381 -0.01418 0.14412 -0.06974 38 14 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 39 15 O 1S 0.42851 -0.15837 -0.57015 0.08782 0.00000 40 1PX 0.22784 -0.04865 -0.17944 0.00867 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.01147 42 1PZ 0.12374 -0.03187 -0.04356 0.03046 0.00000 43 16 O 1S 0.44563 0.02140 0.58786 0.06690 0.00000 44 1PX -0.09695 0.01912 -0.02875 -0.02637 0.00000 45 1PY 0.00001 0.00000 0.00000 0.00000 0.01148 46 1PZ -0.24612 -0.00877 -0.18223 -0.00624 0.00000 47 17 S 1S 0.63389 -0.02778 -0.00742 -0.02251 0.00000 48 1PX -0.15142 0.12079 0.30235 -0.09625 0.00000 49 1PY -0.00001 0.00000 -0.00001 0.00000 0.04854 50 1PZ 0.14321 0.00139 0.36664 0.07499 0.00000 51 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 52 1D+1 0.07306 -0.01519 -0.00929 0.01605 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00366 54 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00448 56 18 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 57 19 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.28037 0.29489 0.10219 0.24444 -0.03384 2 1PX 0.06408 0.15314 0.10913 0.06757 -0.05676 3 1PY -0.18573 -0.11616 -0.20262 0.15084 0.03125 4 1PZ 0.03184 0.07638 0.05055 0.03386 -0.02281 5 2 C 1S -0.28201 -0.18681 -0.29078 -0.12658 0.03963 6 1PX -0.16703 0.14968 -0.01807 0.26165 0.01087 7 1PY 0.01299 0.01754 -0.19786 -0.01173 -0.01228 8 1PZ -0.07693 0.07986 -0.01354 0.13105 0.01556 9 3 C 1S 0.13119 -0.19807 0.20640 -0.21134 -0.02955 10 1PX -0.15858 -0.21370 -0.04184 -0.13357 0.03354 11 1PY 0.08666 0.07073 -0.31043 -0.12604 -0.04754 12 1PZ -0.05865 -0.08260 -0.03365 -0.06275 0.05928 13 4 C 1S -0.13120 -0.19806 0.20640 0.21134 -0.02955 14 1PX 0.15858 -0.21370 -0.04183 0.13357 0.03355 15 1PY 0.08666 -0.07073 0.31043 -0.12604 0.04754 16 1PZ 0.05865 -0.08261 -0.03364 0.06275 0.05928 17 5 C 1S 0.28201 -0.18681 -0.29078 0.12658 0.03964 18 1PX 0.16703 0.14968 -0.01807 -0.26165 0.01086 19 1PY 0.01298 -0.01754 0.19786 -0.01173 0.01227 20 1PZ 0.07694 0.07986 -0.01354 -0.13105 0.01556 21 6 C 1S 0.28037 0.29489 0.10220 -0.24444 -0.03384 22 1PX -0.06408 0.15314 0.10913 -0.06756 -0.05677 23 1PY -0.18573 0.11616 0.20262 0.15085 -0.03125 24 1PZ -0.03184 0.07639 0.05055 -0.03385 -0.02281 25 7 H 1S 0.16442 0.13489 -0.18089 0.15850 -0.06270 26 8 H 1S -0.13797 0.18816 0.05355 0.19401 -0.03998 27 9 H 1S -0.11676 -0.07304 -0.24978 -0.06685 0.00924 28 10 C 1S 0.35979 0.28078 -0.16838 0.24340 -0.08832 29 1PX 0.03077 -0.10641 0.06144 -0.20056 -0.06995 30 1PY 0.00315 0.01004 -0.17413 0.06882 -0.05499 31 1PZ 0.00223 -0.04934 0.01182 -0.08762 0.04782 32 11 C 1S -0.35979 0.28078 -0.16838 -0.24340 -0.08833 33 1PX -0.03077 -0.10641 0.06144 0.20056 -0.06995 34 1PY 0.00315 -0.01004 0.17413 0.06881 0.05499 35 1PZ -0.00223 -0.04934 0.01182 0.08762 0.04782 36 12 H 1S 0.11676 -0.07304 -0.24978 0.06684 0.00924 37 13 H 1S 0.13797 0.18816 0.05355 -0.19401 -0.03998 38 14 H 1S -0.16442 0.13489 -0.18089 -0.15849 -0.06270 39 15 O 1S 0.00000 -0.12086 0.02814 0.00000 -0.49636 40 1PX 0.00000 0.02792 -0.00614 0.00000 0.26852 41 1PY 0.02048 0.00000 0.00000 0.04506 0.00000 42 1PZ 0.00000 -0.02671 0.00337 0.00000 0.09321 43 16 O 1S 0.00000 -0.06140 -0.00523 0.00000 -0.49784 44 1PX 0.00000 0.01718 0.00462 0.00000 -0.05775 45 1PY 0.01826 0.00000 0.00000 0.03524 0.00001 46 1PZ 0.00000 -0.02297 -0.00206 0.00000 -0.28197 47 17 S 1S 0.00000 0.09480 -0.00699 0.00000 0.50447 48 1PX 0.00000 0.08008 0.00409 0.00000 0.06770 49 1PY 0.06998 0.00000 0.00000 0.09162 0.00000 50 1PZ 0.00000 -0.07204 0.00409 0.00000 -0.05752 51 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 52 1D+1 0.00000 -0.01224 0.00061 0.00000 -0.00939 53 1D-1 -0.00591 0.00000 0.00000 -0.00685 0.00000 54 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00919 55 1D-2 0.00545 0.00000 0.00000 0.00140 0.00000 56 18 H 1S -0.14828 0.19272 -0.08304 -0.20663 -0.02089 57 19 H 1S 0.14828 0.19272 -0.08304 0.20663 -0.02088 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S 0.03379 -0.02859 0.19132 0.01652 0.00965 2 1PX 0.29621 -0.09767 0.13513 -0.17975 -0.05607 3 1PY 0.14649 0.28809 0.08707 -0.01954 -0.00556 4 1PZ 0.15055 -0.05452 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0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 0.84451 37 13 H 1S 0.00000 0.84977 38 14 H 1S 0.00000 0.00000 0.83411 39 15 O 1S 0.00000 0.00000 0.00000 1.87419 40 1PX 0.00000 0.00000 0.00000 0.00000 1.51516 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.64442 42 1PZ 0.00000 1.63912 43 16 O 1S 0.00000 0.00000 1.87481 44 1PX 0.00000 0.00000 0.00000 1.66811 45 1PY 0.00000 0.00000 0.00000 0.00000 1.63619 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.46481 47 17 S 1S 0.00000 1.80175 48 1PX 0.00000 0.00000 0.81609 49 1PY 0.00000 0.00000 0.00000 0.75529 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.80752 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.10734 52 1D+1 0.00000 0.20228 53 1D-1 0.00000 0.00000 0.05505 54 1D+2 0.00000 0.00000 0.00000 0.06771 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.04651 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 0.82430 57 19 H 1S 0.00000 0.82430 Gross orbital populations: 1 1 1 C 1S 1.10810 2 1PX 1.03477 3 1PY 0.99097 4 1PZ 0.99167 5 2 C 1S 1.11069 6 1PX 0.98471 7 1PY 1.07192 8 1PZ 1.00485 9 3 C 1S 1.08973 10 1PX 0.94268 11 1PY 0.95305 12 1PZ 0.96333 13 4 C 1S 1.08973 14 1PX 0.94268 15 1PY 0.95305 16 1PZ 0.96333 17 5 C 1S 1.11069 18 1PX 0.98471 19 1PY 1.07192 20 1PZ 1.00485 21 6 C 1S 1.10810 22 1PX 1.03477 23 1PY 0.99098 24 1PZ 0.99167 25 7 H 1S 0.83412 26 8 H 1S 0.84977 27 9 H 1S 0.84451 28 10 C 1S 1.13338 29 1PX 1.05872 30 1PY 1.13172 31 1PZ 1.08882 32 11 C 1S 1.13338 33 1PX 1.05872 34 1PY 1.13173 35 1PZ 1.08882 36 12 H 1S 0.84451 37 13 H 1S 0.84977 38 14 H 1S 0.83411 39 15 O 1S 1.87419 40 1PX 1.51516 41 1PY 1.64442 42 1PZ 1.63912 43 16 O 1S 1.87481 44 1PX 1.66811 45 1PY 1.63619 46 1PZ 1.46481 47 17 S 1S 1.80175 48 1PX 0.81609 49 1PY 0.75529 50 1PZ 0.80752 51 1D 0 0.10734 52 1D+1 0.20228 53 1D-1 0.05505 54 1D+2 0.06771 55 1D-2 0.04651 56 18 H 1S 0.82430 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948799 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948795 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172169 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834115 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412639 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412643 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834114 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672885 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643919 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659559 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C -0.125514 2 C -0.172168 3 C 0.051201 4 C 0.051205 5 C -0.172169 6 C -0.125512 7 H 0.165885 8 H 0.150227 9 H 0.155486 10 C -0.412639 11 C -0.412643 12 H 0.155486 13 H 0.150227 14 H 0.165886 15 O -0.672885 16 O -0.643919 17 S 1.340441 18 H 0.175703 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024713 2 C -0.016682 3 C 0.051201 4 C 0.051205 5 C -0.016683 6 C 0.024714 10 C -0.071051 11 C -0.071054 15 O -0.672885 16 O -0.643919 17 S 1.340441 APT charges: 1 1 C -0.161562 2 C -0.166450 3 C -0.082020 4 C -0.082010 5 C -0.166454 6 C -0.161558 7 H 0.220276 8 H 0.190464 9 H 0.179004 10 C -0.264615 11 C -0.264626 12 H 0.179004 13 H 0.190464 14 H 0.220277 15 O -0.955884 16 O -0.792401 17 S 1.671586 18 H 0.123254 19 H 0.123253 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028902 2 C 0.012554 3 C -0.082020 4 C -0.082010 5 C 0.012550 6 C 0.028906 10 C 0.078914 11 C 0.078905 15 O -0.955884 16 O -0.792401 17 S 1.671586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0001 Z= -1.9530 Tot= 3.7678 N-N= 3.377123792794D+02 E-N=-6.035236399712D+02 KE=-3.434126633348D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911281 2 O -1.109519 -1.101018 3 O -1.091788 -0.871271 4 O -1.031675 -1.024894 5 O -0.997328 -1.002862 6 O -0.910144 -0.910249 7 O -0.858973 -0.859477 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607866 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601197 -0.606866 14 O -0.554958 -0.472076 15 O -0.552545 -0.403010 16 O -0.541595 -0.426800 17 O -0.537174 -0.519992 18 O -0.532717 -0.426763 19 O -0.521925 -0.533830 20 O -0.512254 -0.481293 21 O -0.481914 -0.442142 22 O -0.466791 -0.448289 23 O -0.443618 -0.438848 24 O -0.435141 -0.269252 25 O -0.431658 -0.268671 26 O -0.415216 -0.381815 27 O -0.398900 -0.404878 28 O -0.329450 -0.289225 29 O -0.329427 -0.355047 30 V -0.054841 -0.293506 31 V -0.015584 -0.176840 32 V 0.016250 -0.263524 33 V 0.027784 -0.230580 34 V 0.046745 -0.097463 35 V 0.082053 -0.238586 36 V 0.102041 -0.037337 37 V 0.130769 -0.214234 38 V 0.134066 -0.206933 39 V 0.148559 -0.229273 40 V 0.159656 -0.195999 41 V 0.169936 -0.217927 42 V 0.175799 -0.197582 43 V 0.183567 -0.207583 44 V 0.196615 -0.235346 45 V 0.197517 -0.222740 46 V 0.201912 -0.240600 47 V 0.204241 -0.244158 48 V 0.208171 -0.268416 49 V 0.213879 -0.230421 50 V 0.215101 -0.230319 51 V 0.215318 -0.232412 52 V 0.220597 -0.224929 53 V 0.289533 -0.077381 54 V 0.292939 -0.123734 55 V 0.301226 -0.085604 56 V 0.302111 -0.106763 57 V 0.337420 -0.036235 Total kinetic energy from orbitals=-3.434126633348D+01 Exact polarizability: 160.787 0.000 107.372 19.753 0.000 61.762 Approx polarizability: 131.072 0.000 83.336 27.277 0.000 56.606 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 --- -486.7330 -1.4830 -1.3670 -0.2893 -0.0181 0.8225 Low frequencies --- 1.5008 73.6359 77.7519 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2124624 77.6545143 29.4634306 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 -- -486.7330 73.6359 77.7519 Red. masses -- 5.9712 7.6308 6.2045 Frc consts -- 0.8335 0.0244 0.0221 IR Inten -- 10.2184 3.4692 1.5955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 2 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 3 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 4 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 5 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 6 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 7 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 8 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 10 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 11 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 14 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 15 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 19 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 4 5 6 A A A Frequencies -- 97.9751 149.9382 165.3753 Red. masses -- 6.5292 10.1518 4.0960 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4860 4.9925 16.4841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 2 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 3 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 4 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 5 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 6 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 7 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 8 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 11 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 14 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 15 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 18 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 19 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 7 8 9 A A A Frequencies -- 227.6312 241.4533 287.6739 Red. masses -- 5.2895 13.2219 3.8462 Frc consts -- 0.1615 0.4542 0.1875 IR Inten -- 5.2487 83.8479 24.9286 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 2 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 3 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 4 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 5 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 6 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 7 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 8 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 9 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 10 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 11 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 12 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 -0.12 -0.01 0.26 13 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 14 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 15 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 16 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 19 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 10 11 12 A A A Frequencies -- 366.2203 410.2159 442.5116 Red. masses -- 3.6331 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4923 0.5063 0.9946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 2 6 -0.06 -0.02 0.03 0.03 0.02 0.08 0.08 0.01 -0.10 3 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 4 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 5 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 6 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 7 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 8 1 -0.03 0.00 -0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 9 1 -0.10 -0.02 0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 11 6 0.07 -0.22 0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 12 1 -0.10 0.02 0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 14 1 0.27 -0.21 0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 15 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 19 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 13 14 15 A A A Frequencies -- 449.2755 486.3409 558.3651 Red. masses -- 2.9832 4.8321 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1067 0.3611 1.1513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 2 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 3 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 4 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 5 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 6 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 7 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 8 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 11 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 14 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 15 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 19 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 16 17 18 A A A Frequencies -- 708.2478 729.4400 741.3283 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0286 3.3454 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 0.01 0.00 2 6 0.00 -0.02 -0.04 0.02 0.01 -0.02 0.01 0.00 0.01 3 6 -0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 4 6 0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 5 6 0.00 -0.02 0.04 0.02 -0.01 -0.02 -0.01 0.00 -0.01 6 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 0.01 0.00 7 1 -0.02 0.06 -0.17 0.19 0.10 -0.38 0.22 0.13 -0.45 8 1 -0.06 0.03 0.07 -0.09 0.00 0.21 0.02 -0.01 0.01 9 1 0.20 -0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 10 6 0.02 0.04 -0.03 -0.02 -0.02 0.05 -0.02 -0.01 0.04 11 6 -0.02 0.04 0.03 -0.02 0.02 0.05 0.02 -0.01 -0.04 12 1 -0.20 -0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 13 1 0.06 0.03 -0.07 -0.09 0.00 0.21 -0.02 -0.01 -0.01 14 1 0.02 0.06 0.17 0.19 -0.10 -0.38 -0.22 0.13 0.45 15 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 18 1 -0.16 -0.06 0.12 -0.27 0.15 0.32 0.28 -0.17 -0.34 19 1 0.16 -0.06 -0.12 -0.27 -0.15 0.32 -0.28 -0.17 0.34 19 20 21 A A A Frequencies -- 813.0159 820.6284 859.5290 Red. masses -- 1.2593 5.6165 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9830 2.3846 6.3432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 2 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 3 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 4 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 5 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 6 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 7 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 8 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 11 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 14 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 19 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 22 23 24 A A A Frequencies -- 894.3100 944.5304 955.8832 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1305 5.6569 7.1872 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 2 6 0.03 -0.03 -0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 3 6 -0.03 0.00 0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 4 6 0.03 0.00 -0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 5 6 -0.03 -0.03 0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 6 6 -0.03 0.01 0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 7 1 -0.11 0.02 -0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 8 1 -0.16 0.03 0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 9 1 -0.27 -0.03 0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 6 0.01 0.03 0.01 0.05 0.07 0.07 0.04 0.07 0.07 11 6 -0.01 0.03 -0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 12 1 0.27 -0.03 -0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 13 1 0.16 0.03 -0.31 0.04 -0.04 -0.22 -0.03 0.14 0.20 14 1 0.11 0.02 0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 15 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 -0.08 0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 19 1 0.14 -0.08 -0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 25 26 27 A A A Frequencies -- 956.6643 976.2020 985.6470 Red. masses -- 1.6689 2.9036 1.6946 Frc consts -- 0.8999 1.6303 0.9700 IR Inten -- 21.3492 194.9020 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 2 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 3 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 4 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 5 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 6 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 7 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 8 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 0.15 -0.01 -0.33 10 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 0.01 0.01 0.01 11 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 13 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 14 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 0.06 0.00 0.02 15 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 16 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 17 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 18 1 0.03 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 19 1 0.03 0.21 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 28 29 30 A A A Frequencies -- 1025.1331 1049.1259 1103.5130 Red. masses -- 1.7313 1.1966 1.8017 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.3779 2.1921 3.3100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 0.03 2 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 3 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 4 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 5 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 7 1 -0.25 -0.15 0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 8 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 9 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 11 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 12 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 14 1 -0.25 0.15 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 15 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 19 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 31 32 33 A A A Frequencies -- 1165.0152 1193.3601 1223.1895 Red. masses -- 1.3488 1.0583 17.7481 Frc consts -- 1.0786 0.8880 15.6455 IR Inten -- 11.2416 1.5607 220.8435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.00 3 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 -0.01 4 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 -0.01 5 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 -0.02 0.02 8 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 0.01 -0.02 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 -0.01 -0.02 10 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.01 11 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 0.01 0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 0.01 -0.02 13 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 0.01 0.02 -0.01 14 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 0.02 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.20 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.54 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 -0.38 18 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 -0.13 0.13 0.19 19 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 -0.13 -0.13 0.19 34 35 36 A A A Frequencies -- 1268.8138 1304.7029 1314.1169 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4130 56.0366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 2 6 -0.01 0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 3 6 -0.05 -0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 4 6 0.05 -0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 5 6 0.01 0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 7 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 8 1 0.05 -0.07 0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 9 1 0.61 0.04 0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 6 0.00 0.03 0.01 0.01 0.00 0.01 -0.02 0.01 0.00 11 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 12 1 -0.61 0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 -0.05 -0.07 -0.02 0.10 0.20 0.05 0.05 0.03 0.02 14 1 0.07 0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.05 -0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 19 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7701 1381.9418 1449.3226 Red. masses -- 2.0054 1.9509 6.6478 Frc consts -- 2.1686 2.1952 8.2273 IR Inten -- 0.1101 1.9069 28.9050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 0.02 0.15 0.01 0.03 0.17 0.02 2 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 -0.19 -0.11 -0.10 3 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 0.17 0.36 0.08 4 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 0.17 -0.36 0.08 5 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 -0.19 0.11 -0.10 6 6 0.04 0.07 0.02 0.02 -0.15 0.01 0.03 -0.17 0.02 7 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 0.26 0.03 0.10 8 1 0.20 -0.45 0.10 0.13 -0.14 0.06 0.22 -0.31 0.11 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 -0.02 -0.04 0.00 10 6 0.06 -0.06 0.01 0.07 -0.04 0.03 -0.04 -0.02 -0.02 11 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 -0.04 0.02 -0.02 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 -0.02 0.04 0.00 13 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 0.22 0.31 0.11 14 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 0.26 -0.03 0.10 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 -0.02 -0.07 -0.02 19 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 -0.02 0.07 -0.02 40 41 42 A A A Frequencies -- 1532.3884 1640.6101 1652.0014 Red. masses -- 7.0141 9.5786 9.8628 Frc consts -- 9.7042 15.1903 15.8589 IR Inten -- 73.3739 3.5662 2.3323 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 -0.28 0.32 -0.14 2 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 3 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 4 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 5 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 6 6 0.08 0.02 0.04 0.08 0.05 0.04 -0.28 -0.32 -0.14 7 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 8 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 9 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 10 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 11 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 12 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 0.04 0.18 0.01 13 1 0.10 0.08 0.04 0.00 -0.12 0.01 -0.19 -0.04 -0.10 14 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 15 8 0.01 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 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 19 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 43 44 45 A A A Frequencies -- 1729.2821 2698.7276 2702.1287 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4877 17.2390 90.0468 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 -0.07 0.36 0.07 -0.07 0.38 0.07 8 1 0.03 0.27 0.02 0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.08 0.17 0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 10 6 -0.01 0.02 -0.01 -0.03 -0.04 -0.04 -0.03 -0.04 -0.04 11 6 0.01 0.02 0.01 0.03 -0.04 0.04 -0.03 0.04 -0.04 12 1 -0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 0.02 0.00 13 1 -0.03 0.27 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.02 0.00 0.07 0.36 -0.07 -0.07 -0.38 0.07 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.02 -0.39 0.15 -0.42 0.38 -0.14 0.42 19 1 -0.01 0.00 0.02 0.39 0.15 0.42 0.38 0.14 0.42 46 47 48 A A A Frequencies -- 2744.0349 2748.4187 2753.7098 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4889 53.1366 58.9279 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 7 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 8 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 14 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 19 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 49 50 51 A A A Frequencies -- 2761.0131 2761.6555 2770.5857 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.0950 249.3998 21.1334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 6 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 7 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 8 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 11 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 14 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 19 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 899.980782574.063792756.84563 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00531 0.70113 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.9 (Joules/Mol) 82.55398 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.87 140.96 215.73 237.94 (Kelvin) 327.51 347.40 413.90 526.91 590.21 636.67 646.41 699.74 803.36 1019.01 1049.50 1066.60 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.42 1404.54 1418.12 1474.94 1509.46 1587.71 1676.19 1716.98 1759.89 1825.54 1877.17 1890.72 1949.21 1988.30 2085.25 2204.76 2360.47 2376.86 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188498D-43 -43.724692 -100.679824 Total V=0 0.613374D+17 16.787725 38.655166 Vib (Bot) 0.243397D-57 -57.613685 -132.660413 Vib (Bot) 1 0.279943D+01 0.447070 1.029417 Vib (Bot) 2 0.264964D+01 0.423186 0.974422 Vib (Bot) 3 0.209550D+01 0.321289 0.739794 Vib (Bot) 4 0.135237D+01 0.131097 0.301862 Vib (Bot) 5 0.122041D+01 0.086507 0.199190 Vib (Bot) 6 0.866145D+00 -0.062409 -0.143703 Vib (Bot) 7 0.811547D+00 -0.090686 -0.208813 Vib (Bot) 8 0.665598D+00 -0.176788 -0.407070 Vib (Bot) 9 0.498408D+00 -0.302415 -0.696336 Vib (Bot) 10 0.431221D+00 -0.365300 -0.841135 Vib (Bot) 11 0.389877D+00 -0.409072 -0.941924 Vib (Bot) 12 0.381922D+00 -0.418026 -0.962539 Vib (Bot) 13 0.342012D+00 -0.465958 -1.072909 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277276 Vib (V=0) 0.792013D+03 2.898732 6.674578 Vib (V=0) 1 0.334373D+01 0.524232 1.207088 Vib (V=0) 2 0.319640D+01 0.504661 1.162025 Vib (V=0) 3 0.265433D+01 0.423955 0.976192 Vib (V=0) 4 0.194185D+01 0.288215 0.663639 Vib (V=0) 5 0.181887D+01 0.259801 0.598214 Vib (V=0) 6 0.150010D+01 0.176121 0.405534 Vib (V=0) 7 0.145321D+01 0.162328 0.373775 Vib (V=0) 8 0.133248D+01 0.124660 0.287041 Vib (V=0) 9 0.120598D+01 0.081341 0.187294 Vib (V=0) 10 0.116027D+01 0.064558 0.148649 Vib (V=0) 11 0.113404D+01 0.054628 0.125785 Vib (V=0) 12 0.112918D+01 0.052762 0.121489 Vib (V=0) 13 0.110578D+01 0.043670 0.100553 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904647D+06 5.956479 13.715300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001088 0.000001040 0.000000569 2 6 0.000001179 -0.000001054 -0.000000556 3 6 -0.000000786 -0.000000104 0.000000325 4 6 -0.000000765 0.000000156 0.000000219 5 6 0.000000442 0.000000215 -0.000000238 6 6 -0.000000125 -0.000000630 -0.000000048 7 1 0.000000041 -0.000000159 0.000000062 8 1 0.000000071 -0.000000032 -0.000000031 9 1 0.000000036 0.000000437 -0.000000028 10 6 0.000000716 -0.000000155 -0.000000144 11 6 0.000001126 0.000000614 0.000000158 12 1 0.000000033 -0.000000033 -0.000000008 13 1 -0.000000102 0.000000021 0.000000073 14 1 -0.000000173 -0.000000255 -0.000000133 15 8 0.000000331 -0.000000090 -0.000000252 16 8 0.000000079 -0.000000196 0.000000007 17 16 -0.000000790 0.000000276 0.000000119 18 1 -0.000000125 -0.000000020 -0.000000122 19 1 -0.000000101 -0.000000030 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001179 RMS 0.000000441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001209 RMS 0.000000184 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 --- -0.04103 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04570 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35678 0.38932 0.42780 Eigenvalues --- 0.49748 0.52278 0.55778 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvalue 1 is -4.10D-02 should be greater than 0.000000 Eigenvector: R14 R17 D29 D22 D19 1 -0.52913 -0.52913 0.29143 -0.29143 -0.24289 D32 R22 R21 A29 R9 1 0.24289 -0.11449 -0.11449 0.10810 0.09884 Angle between quadratic step and forces= 67.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R7 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47484 0.00000 0.00000 -0.00001 -0.00001 4.47483 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47483 0.00000 0.00000 0.00000 0.00000 4.47483 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R21 4.68526 0.00000 0.00000 0.00000 0.00000 4.68526 R22 4.68526 0.00000 0.00000 0.00000 0.00000 4.68526 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09115 0.00000 0.00000 0.00000 0.00000 2.09114 A10 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09115 0.00000 0.00000 0.00000 0.00000 2.09114 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A21 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97789 0.00000 0.00000 0.00000 0.00000 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59441 0.00000 0.00000 0.00000 0.00000 1.59440 A26 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97788 0.00000 0.00000 0.00001 0.00001 1.97789 A28 1.95091 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27900 0.00000 0.00000 0.00000 0.00000 1.27900 A30 1.86941 0.00000 0.00000 -0.00001 -0.00001 1.86940 A31 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A32 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A33 1.86941 0.00000 0.00000 0.00000 0.00000 1.86940 A34 1.98240 0.00000 0.00000 0.00001 0.00001 1.98242 A35 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A36 2.24419 0.00000 0.00000 0.00000 0.00000 2.24419 A37 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A38 1.47366 0.00000 0.00000 -0.00001 -0.00001 1.47366 A39 2.43124 0.00000 0.00000 0.00001 0.00001 2.43125 A40 2.43126 0.00000 0.00000 0.00000 0.00000 2.43125 A41 0.91243 0.00000 0.00000 0.00000 0.00000 0.91243 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D3 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D7 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D10 2.98483 0.00000 0.00000 0.00000 0.00000 2.98483 D11 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D12 -0.17392 0.00000 0.00000 0.00000 0.00000 -0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96244 0.00000 0.00000 0.00000 0.00000 2.96244 D15 -2.96244 0.00000 0.00000 0.00000 0.00000 -2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.09463 0.00000 0.00000 0.00000 0.00000 -0.09463 D18 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D19 2.68408 0.00000 0.00000 0.00000 0.00000 2.68408 D20 2.86157 0.00000 0.00000 0.00000 0.00000 2.86157 D21 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D22 -0.64291 0.00000 0.00000 0.00000 0.00000 -0.64291 D23 -0.02535 0.00000 0.00000 0.00000 0.00000 -0.02534 D24 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D25 -2.98483 0.00000 0.00000 0.00000 0.00000 -2.98483 D26 0.17392 0.00000 0.00000 0.00000 0.00000 0.17392 D27 -2.86157 0.00000 0.00000 0.00000 0.00000 -2.86157 D28 -0.79322 0.00000 0.00000 0.00000 0.00000 -0.79322 D29 0.64291 0.00000 0.00000 0.00000 0.00000 0.64291 D30 0.09463 0.00000 0.00000 0.00000 0.00000 0.09463 D31 2.16297 0.00000 0.00000 0.00000 0.00000 2.16298 D32 -2.68408 0.00000 0.00000 0.00000 0.00000 -2.68408 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D35 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13348 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 -0.87973 0.00000 0.00000 0.00000 0.00000 -0.87973 D38 -2.68152 0.00000 0.00000 0.00000 0.00000 -2.68152 D39 1.02174 0.00000 0.00000 0.00001 0.00001 1.02176 D40 -1.34680 0.00000 0.00000 0.00000 0.00000 -1.34680 D41 -3.06233 0.00000 0.00000 0.00000 0.00000 -3.06233 D42 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D43 -1.16086 0.00000 0.00000 0.00001 0.00001 -1.16084 D44 2.75379 0.00000 0.00000 0.00000 0.00000 2.75379 D45 0.87973 0.00000 0.00000 0.00000 0.00000 0.87973 D46 2.68152 0.00000 0.00000 0.00000 0.00000 2.68152 D47 -1.02176 0.00000 0.00000 0.00001 0.00001 -1.02176 D48 1.34680 0.00000 0.00000 0.00000 0.00000 1.34680 D49 3.06233 0.00000 0.00000 0.00000 0.00000 3.06233 D50 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D51 1.16084 0.00000 0.00000 0.00001 0.00001 1.16084 D52 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.872757D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,17) 2.368 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.084 -DE/DX = 0.0 ! ! R17 R(11,17) 2.368 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4239 -DE/DX = 0.0 ! ! R21 R(17,18) 2.4793 -DE/DX = 0.0 ! ! R22 R(17,19) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6236 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4122 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1427 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9775 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3819 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8138 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9776 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8138 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3819 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4122 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1427 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5941 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7817 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1924 -DE/DX = 0.0 ! ! A20 A(3,10,17) 91.3527 -DE/DX = 0.0 ! ! A21 A(3,10,19) 124.1539 -DE/DX = 0.0 ! ! A22 A(7,10,17) 113.3246 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.7792 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.1925 -DE/DX = 0.0 ! ! A25 A(4,11,17) 91.3527 -DE/DX = 0.0 ! ! A26 A(4,11,18) 124.154 -DE/DX = 0.0 ! ! A27 A(14,11,17) 113.3242 -DE/DX = 0.0 ! ! A28 A(14,11,18) 111.7792 -DE/DX = 0.0 ! ! A29 A(10,17,11) 73.2811 -DE/DX = 0.0 ! ! A30 A(10,17,15) 107.1093 -DE/DX = 0.0 ! ! A31 A(10,17,16) 113.5842 -DE/DX = 0.0 ! ! A32 A(10,17,18) 67.9883 -DE/DX = 0.0 ! ! A33 A(11,17,15) 107.1092 -DE/DX = 0.0 ! ! A34 A(11,17,16) 113.5834 -DE/DX = 0.0 ! ! A35 A(11,17,19) 67.9883 -DE/DX = 0.0 ! ! A36 A(15,17,16) 128.5824 -DE/DX = 0.0 ! ! A37 A(15,17,18) 84.4347 -DE/DX = 0.0 ! ! A38 A(15,17,19) 84.4347 -DE/DX = 0.0 ! ! A39 A(16,17,18) 139.2998 -DE/DX = 0.0 ! ! A40 A(16,17,19) 139.3007 -DE/DX = 0.0 ! ! A41 A(18,17,19) 52.2784 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5354 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8018 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.173 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7193 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7195 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.452 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 171.018 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.531 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -9.965 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7356 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -169.7353 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0001 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.4218 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -123.9296 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 153.7865 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 163.9559 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 45.4481 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -36.8358 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4522 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5308 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.0182 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 9.9648 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -163.9558 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -45.4484 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 36.8359 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 5.4219 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 123.9293 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -153.7864 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4897 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.8018 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.5355 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.173 -DE/DX = 0.0 ! ! D37 D(3,10,17,11) -50.4048 -DE/DX = 0.0 ! ! D38 D(3,10,17,15) -153.6396 -DE/DX = 0.0 ! ! D39 D(3,10,17,16) 58.5416 -DE/DX = 0.0 ! ! D40 D(3,10,17,18) -77.1658 -DE/DX = 0.0 ! ! D41 D(7,10,17,11) -175.4586 -DE/DX = 0.0 ! ! D42 D(7,10,17,15) 81.3066 -DE/DX = 0.0 ! ! D43 D(7,10,17,16) -66.5122 -DE/DX = 0.0 ! ! D44 D(7,10,17,18) 157.7805 -DE/DX = 0.0 ! ! D45 D(4,11,17,10) 50.4048 -DE/DX = 0.0 ! ! D46 D(4,11,17,15) 153.6397 -DE/DX = 0.0 ! ! D47 D(4,11,17,16) -58.5426 -DE/DX = 0.0 ! ! D48 D(4,11,17,19) 77.1658 -DE/DX = 0.0 ! ! D49 D(14,11,17,10) 175.4586 -DE/DX = 0.0 ! ! D50 D(14,11,17,15) -81.3065 -DE/DX = 0.0 ! ! D51 D(14,11,17,16) 66.5111 -DE/DX = 0.0 ! ! 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