Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 200. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\exo\xlt15exo2butapr oduct.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 -0.46106 1.98054 0.59341 C -0.67827 1.24044 -0.70976 C -1.43524 -0.05286 -0.41836 C -0.80127 -0.84551 0.66467 C 0.42 -0.16576 1.23567 C 0.11884 1.25833 1.56542 H -2.96281 0.20238 -1.88181 H -0.75168 3.01794 0.66149 H -1.11612 1.85284 -1.52328 C -2.53527 -0.39584 -1.08938 C -1.22341 -2.03976 1.08795 H 0.88013 -0.73059 2.06579 H 0.3732 1.6284 2.55109 H -0.73585 -2.60368 1.8694 H -3.0859 -1.30864 -0.90362 H -2.07969 -2.55051 0.67095 S 1.60177 -0.0829 -0.22376 O 1.71499 -1.43487 -0.75272 O 0.62883 0.89665 -1.21908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,8) 1.0795 estimate D2E/DX2 ! ! R4 R(2,3) 1.5266 estimate D2E/DX2 ! ! R5 R(2,9) 1.1084 estimate D2E/DX2 ! ! R6 R(2,19) 1.4443 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,10) 1.3334 estimate D2E/DX2 ! ! R9 R(4,5) 1.5098 estimate D2E/DX2 ! ! R10 R(4,11) 1.3355 estimate D2E/DX2 ! ! R11 R(5,6) 1.4925 estimate D2E/DX2 ! ! R12 R(5,12) 1.1045 estimate D2E/DX2 ! ! R13 R(5,17) 1.8797 estimate D2E/DX2 ! ! R14 R(6,13) 1.0831 estimate D2E/DX2 ! ! R15 R(7,10) 1.081 estimate D2E/DX2 ! ! R16 R(10,15) 1.0821 estimate D2E/DX2 ! ! R17 R(11,14) 1.08 estimate D2E/DX2 ! ! R18 R(11,16) 1.0807 estimate D2E/DX2 ! ! R19 R(17,18) 1.4562 estimate D2E/DX2 ! ! R20 R(17,19) 1.702 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.965 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.0346 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.9837 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.7173 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.7235 estimate D2E/DX2 ! ! A6 A(1,2,19) 106.8578 estimate D2E/DX2 ! ! A7 A(3,2,9) 114.3488 estimate D2E/DX2 ! ! A8 A(3,2,19) 108.3244 estimate D2E/DX2 ! ! A9 A(9,2,19) 103.3081 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3273 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.0674 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.6047 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.396 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.0145 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.5752 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.4825 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.0156 estimate D2E/DX2 ! ! A18 A(4,5,17) 103.5774 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.9521 estimate D2E/DX2 ! ! A20 A(6,5,17) 104.8533 estimate D2E/DX2 ! ! A21 A(12,5,17) 110.1318 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.133 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.2012 estimate D2E/DX2 ! ! A24 A(5,6,13) 118.6652 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.5608 estimate D2E/DX2 ! ! A26 A(3,10,15) 123.3936 estimate D2E/DX2 ! ! A27 A(7,10,15) 113.0422 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.611 estimate D2E/DX2 ! ! A29 A(4,11,16) 123.419 estimate D2E/DX2 ! ! A30 A(14,11,16) 112.9617 estimate D2E/DX2 ! ! A31 A(5,17,18) 106.857 estimate D2E/DX2 ! ! A32 A(5,17,19) 96.8932 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.4913 estimate D2E/DX2 ! ! A34 A(2,19,17) 116.6219 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 53.1311 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -177.4305 estimate D2E/DX2 ! ! D3 D(6,1,2,19) -63.5821 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -128.2682 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 1.1701 estimate D2E/DX2 ! ! D6 D(8,1,2,19) 115.0186 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.9072 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 178.3754 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 179.6048 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.1126 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -51.1061 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 129.1505 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 179.2484 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -0.495 estimate D2E/DX2 ! ! D15 D(19,2,3,4) 64.6639 estimate D2E/DX2 ! ! D16 D(19,2,3,10) -115.0795 estimate D2E/DX2 ! ! D17 D(1,2,19,17) 59.525 estimate D2E/DX2 ! ! D18 D(3,2,19,17) -57.4483 estimate D2E/DX2 ! ! D19 D(9,2,19,17) -179.0922 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 1.2742 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -177.3772 estimate D2E/DX2 ! ! D22 D(10,3,4,5) -178.9932 estimate D2E/DX2 ! ! D23 D(10,3,4,11) 2.3554 estimate D2E/DX2 ! ! D24 D(2,3,10,7) 0.4524 estimate D2E/DX2 ! ! D25 D(2,3,10,15) 179.731 estimate D2E/DX2 ! ! D26 D(4,3,10,7) -179.2556 estimate D2E/DX2 ! ! D27 D(4,3,10,15) 0.0229 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 49.0337 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 178.0491 estimate D2E/DX2 ! ! D30 D(3,4,5,17) -62.7882 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -132.277 estimate D2E/DX2 ! ! D32 D(11,4,5,12) -3.2616 estimate D2E/DX2 ! ! D33 D(11,4,5,17) 115.9011 estimate D2E/DX2 ! ! D34 D(3,4,11,14) 179.0957 estimate D2E/DX2 ! ! D35 D(3,4,11,16) 0.2179 estimate D2E/DX2 ! ! D36 D(5,4,11,14) 0.5754 estimate D2E/DX2 ! ! D37 D(5,4,11,16) -178.3025 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -50.4863 estimate D2E/DX2 ! ! D39 D(4,5,6,13) 129.2505 estimate D2E/DX2 ! ! D40 D(12,5,6,1) -178.9949 estimate D2E/DX2 ! ! D41 D(12,5,6,13) 0.742 estimate D2E/DX2 ! ! D42 D(17,5,6,1) 60.5114 estimate D2E/DX2 ! ! D43 D(17,5,6,13) -119.7518 estimate D2E/DX2 ! ! D44 D(4,5,17,18) -52.9463 estimate D2E/DX2 ! ! D45 D(4,5,17,19) 62.029 estimate D2E/DX2 ! ! D46 D(6,5,17,18) -168.8255 estimate D2E/DX2 ! ! D47 D(6,5,17,19) -53.8502 estimate D2E/DX2 ! ! D48 D(12,5,17,18) 68.1801 estimate D2E/DX2 ! ! D49 D(12,5,17,19) -176.8446 estimate D2E/DX2 ! ! D50 D(5,17,19,2) -3.3212 estimate D2E/DX2 ! ! D51 D(18,17,19,2) 107.8725 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461063 1.980543 0.593412 2 6 0 -0.678265 1.240436 -0.709758 3 6 0 -1.435235 -0.052863 -0.418357 4 6 0 -0.801271 -0.845505 0.664674 5 6 0 0.420004 -0.165761 1.235665 6 6 0 0.118842 1.258332 1.565424 7 1 0 -2.962805 0.202381 -1.881813 8 1 0 -0.751675 3.017939 0.661486 9 1 0 -1.116119 1.852839 -1.523275 10 6 0 -2.535274 -0.395842 -1.089376 11 6 0 -1.223407 -2.039761 1.087948 12 1 0 0.880126 -0.730593 2.065789 13 1 0 0.373197 1.628404 2.551092 14 1 0 -0.735849 -2.603678 1.869403 15 1 0 -3.085900 -1.308642 -0.903615 16 1 0 -2.079689 -2.550510 0.670946 17 16 0 1.601768 -0.082899 -0.223764 18 8 0 1.714986 -1.434866 -0.752720 19 8 0 0.628825 0.896645 -1.219084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514327 0.000000 3 C 2.471321 1.526611 0.000000 4 C 2.847344 2.501069 1.484300 0.000000 5 C 2.407361 2.639745 2.488061 1.509833 0.000000 6 C 1.342641 2.410841 2.840735 2.466595 1.492475 7 H 3.943008 2.769548 2.130803 3.500699 4.614932 8 H 1.079481 2.246156 3.326130 3.863764 3.440706 9 H 2.219408 1.108406 2.225843 3.488167 3.747822 10 C 3.575099 2.503996 1.333412 2.507121 3.767283 11 C 4.121720 3.780029 2.502317 1.335518 2.496897 12 H 3.364066 3.743955 3.462831 2.191671 1.104470 13 H 2.156966 3.448077 3.861957 3.325383 2.225212 14 H 4.766418 4.629536 3.497091 2.132328 2.771472 15 H 4.466497 3.511707 2.130059 2.809547 4.263104 16 H 4.812110 4.271019 2.800025 2.131064 3.500629 17 S 3.029990 2.680663 3.043379 2.673104 1.879725 18 O 4.267585 3.589810 3.456244 2.947525 2.690963 19 O 2.376517 1.444330 2.408957 2.937483 2.682929 6 7 8 9 10 6 C 0.000000 7 H 4.742892 0.000000 8 H 2.161278 4.391450 0.000000 9 H 3.379146 2.502561 2.502690 0.000000 10 C 4.102266 1.081023 4.230915 2.694223 0.000000 11 C 3.592636 4.107577 5.097522 4.688532 3.027244 12 H 2.187634 5.587676 4.322769 4.851855 4.661768 13 H 1.083139 5.728272 2.601299 4.343835 5.080333 14 H 3.967117 5.186995 5.749947 5.613859 4.106926 15 H 4.791230 1.804221 5.159210 3.776106 1.082081 16 H 4.487862 3.856797 5.724625 5.013238 2.819377 17 S 2.683126 4.864755 3.992187 3.580883 4.238199 18 O 3.895482 5.083026 5.283168 4.406576 4.388350 19 O 2.853837 3.717663 3.153127 2.012876 3.420361 11 12 13 14 15 11 C 0.000000 12 H 2.663634 0.000000 13 H 4.259738 2.461171 0.000000 14 H 1.079994 2.481610 4.427776 0.000000 15 H 2.823073 4.988072 5.703209 3.858690 0.000000 16 H 1.080728 3.744087 5.197588 1.801397 2.243644 17 S 3.678520 2.486429 3.483930 4.024938 4.892737 18 O 3.519675 3.022745 4.700978 3.774684 4.804915 19 O 4.168410 3.674431 3.849032 4.863471 4.331512 16 17 18 19 16 H 0.000000 17 S 4.521364 0.000000 18 O 4.203694 1.456169 0.000000 19 O 4.774007 1.701995 2.614036 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160542 -1.921136 0.844213 2 6 0 0.485577 -1.394131 -0.537745 3 6 0 1.385434 -0.169126 -0.395759 4 6 0 0.831842 0.830432 0.551641 5 6 0 -0.470698 0.379361 1.167693 6 6 0 -0.345870 -1.012133 1.692710 7 1 0 2.896212 -0.794187 -1.762204 8 1 0 0.325061 -2.966276 1.058442 9 1 0 0.861320 -2.157274 -1.248374 10 6 0 2.529390 -0.049040 -1.070245 11 6 0 1.385339 2.014361 0.826523 12 1 0 -0.874460 1.100500 1.900351 13 1 0 -0.658669 -1.213670 2.709927 14 1 0 0.955041 2.731173 1.510197 15 1 0 3.181079 0.810982 -0.989224 16 1 0 2.302922 2.361982 0.373560 17 16 0 -1.629453 0.236406 -0.305471 18 8 0 -1.572907 1.508332 -1.012178 19 8 0 -0.762916 -0.974240 -1.130236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576310 1.1251966 0.9672154 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.303379734085 -3.630419996658 1.595330529053 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 0.917607540491 -2.634526146575 -1.016190025980 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.618091229065 -0.319602039253 -0.747875620852 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 1.571954084014 1.569289339524 1.042451237941 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 -0.889489892090 0.716889073560 2.206620399546 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 -0.653599481542 -1.912653923570 3.198757684475 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 5.473047032912 -1.500796017514 -3.330083260470 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 0.614275403769 -5.605449928412 2.000164600609 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 1.627659097420 -4.076656269294 -2.359085153985 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 4.779853584277 -0.092671708247 -2.022470717160 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 2.617911685003 3.806591494791 1.561901243369 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 -1.652490636761 2.079643870977 3.591143592215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.244703794797 -2.293504346672 5.121019466671 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 1.804765613708 5.161169685548 2.853859209558 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 6.011367630288 1.532533097304 -1.869362036608 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 4.351892605047 4.463498655287 0.705925591804 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.079220816693 0.446742557381 -0.577257449251 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -2.972364154942 2.850334052412 -1.912740069863 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -1.441702193098 -1.841046080757 -2.135836330654 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8829381350 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) = -0.323428225807E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98366 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03464 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98366 1 1 C 1S 0.17454 -0.27817 0.00421 0.27864 -0.29858 2 1PX -0.01867 0.01300 -0.01447 -0.06891 -0.02396 3 1PY 0.08758 -0.09818 -0.02306 0.08293 -0.02204 4 1PZ -0.02533 0.03635 -0.06041 0.12471 0.02450 5 2 C 1S 0.22306 -0.33491 0.13692 -0.14067 -0.26820 6 1PX -0.06502 0.04776 -0.18590 -0.03214 -0.13069 7 1PY 0.07521 -0.04844 -0.00549 -0.08750 0.04243 8 1PZ 0.03673 -0.04553 -0.08284 0.13451 -0.07833 9 3 C 1S 0.17640 -0.24558 -0.24825 -0.37127 -0.21099 10 1PX -0.07473 0.05245 -0.06455 -0.10888 -0.06976 11 1PY -0.00852 0.04024 -0.10362 -0.02314 0.14203 12 1PZ 0.03082 -0.02059 -0.04948 0.08989 0.09332 13 4 C 1S 0.20812 -0.17407 -0.39796 -0.10848 0.30671 14 1PX -0.06336 -0.00247 -0.04077 -0.13430 -0.02384 15 1PY -0.05463 0.06601 -0.04556 -0.02920 0.15514 16 1PZ -0.01285 0.01275 -0.00991 0.10039 0.08410 17 5 C 1S 0.28140 -0.14102 -0.20693 0.26595 0.20110 18 1PX 0.00538 -0.07577 -0.08984 -0.02281 0.04681 19 1PY -0.03853 0.08292 -0.03859 -0.11251 0.09380 20 1PZ -0.09331 -0.01303 -0.00258 0.05528 -0.02541 21 6 C 1S 0.19181 -0.24153 -0.09589 0.42688 -0.11563 22 1PX 0.01441 -0.03929 -0.01805 0.01375 -0.04576 23 1PY 0.03434 0.00992 -0.05221 -0.00737 0.12678 24 1PZ -0.08673 0.08978 0.00013 -0.06103 0.04478 25 7 H 1S 0.01486 -0.03807 -0.05942 -0.14490 -0.11211 26 8 H 1S 0.04177 -0.08243 0.00555 0.09627 -0.12673 27 9 H 1S 0.05763 -0.11254 0.05398 -0.08254 -0.13249 28 10 C 1S 0.04764 -0.10522 -0.19958 -0.38178 -0.23705 29 1PX -0.03674 0.05674 0.05803 0.10692 0.06234 30 1PY -0.00378 0.01350 -0.02028 0.00674 0.05327 31 1PZ 0.01883 -0.03120 -0.05766 -0.05814 -0.01886 32 11 C 1S 0.06571 -0.06143 -0.30824 -0.13085 0.34950 33 1PX -0.02851 0.01122 0.04575 -0.01719 -0.06687 34 1PY -0.04291 0.04159 0.11324 0.04130 -0.08185 35 1PZ -0.00970 0.00933 0.02802 0.04017 -0.00299 36 12 H 1S 0.08824 -0.03145 -0.09491 0.10493 0.10554 37 13 H 1S 0.04954 -0.06917 -0.03800 0.16714 -0.03781 38 14 H 1S 0.02311 -0.01703 -0.10988 -0.03152 0.14801 39 15 H 1S 0.01416 -0.03205 -0.08987 -0.14785 -0.06664 40 16 H 1S 0.01792 -0.02246 -0.11703 -0.07443 0.11920 41 17 S 1S 0.52364 0.27503 0.07018 0.03552 0.07389 42 1PX 0.16319 -0.03968 0.04706 0.00408 0.08666 43 1PY 0.12018 0.25519 -0.13297 0.00399 -0.14193 44 1PZ -0.07159 -0.13713 -0.08715 0.10377 0.03375 45 1D 0 -0.00830 -0.00736 -0.00668 0.00903 0.00451 46 1D+1 0.00551 -0.00403 -0.01465 0.01370 -0.00131 47 1D-1 -0.03141 -0.04394 0.01405 -0.00093 0.03555 48 1D+2 -0.03528 -0.04712 -0.00391 0.00564 0.01546 49 1D-2 -0.01251 0.00645 -0.01876 0.00324 -0.00992 50 18 O 1S 0.39600 0.50358 -0.05787 -0.05223 -0.24436 51 1PX 0.01979 -0.01364 0.00399 -0.00036 0.02215 52 1PY -0.20442 -0.19322 -0.00619 0.01433 0.03718 53 1PZ 0.11576 0.10838 -0.02556 0.01057 -0.02385 54 19 O 1S 0.30019 -0.21737 0.60764 -0.26351 0.34153 55 1PX 0.03631 -0.12766 0.06659 -0.07583 -0.07679 56 1PY 0.08893 0.06049 0.01317 -0.00491 0.07211 57 1PZ 0.11964 -0.08273 0.10008 -0.00301 0.02996 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 1 1 C 1S 0.24430 0.25830 0.20503 0.09707 0.25347 2 1PX 0.04702 -0.09449 0.03854 0.04096 0.04555 3 1PY -0.05022 -0.01295 -0.04208 -0.09845 -0.17994 4 1PZ -0.11034 0.22342 -0.01762 -0.16541 -0.06191 5 2 C 1S 0.29189 -0.27858 -0.07671 0.18796 -0.12187 6 1PX -0.05386 -0.08596 0.09176 0.02585 -0.15021 7 1PY -0.10964 -0.05328 0.03732 -0.19392 -0.17944 8 1PZ 0.03070 0.04268 0.22876 0.00987 0.10687 9 3 C 1S -0.13216 -0.09613 0.13743 -0.23198 -0.18931 10 1PX -0.15865 0.21547 -0.08375 0.11207 0.07972 11 1PY -0.04399 0.11023 0.06656 -0.15642 0.15075 12 1PZ 0.09117 -0.06163 0.12442 -0.15734 0.06720 13 4 C 1S 0.13953 -0.08590 0.09967 -0.23476 0.21488 14 1PX 0.09619 0.17236 0.08279 -0.06619 -0.15745 15 1PY 0.17013 0.16608 -0.07848 0.21313 -0.01750 16 1PZ 0.03814 0.00583 -0.14135 0.11825 0.08791 17 5 C 1S -0.25259 -0.25439 -0.25930 0.11554 0.14289 18 1PX 0.09554 -0.02431 0.01092 -0.20800 0.15183 19 1PY 0.07599 -0.09353 -0.00387 0.09287 0.20953 20 1PZ -0.00895 0.07451 -0.23600 -0.02850 -0.07937 21 6 C 1S -0.12276 0.29726 -0.19206 -0.15757 -0.23565 22 1PX 0.06972 0.02621 0.07718 -0.05053 0.09913 23 1PY -0.14564 -0.21974 -0.17950 0.02751 -0.05264 24 1PZ -0.03853 0.02909 -0.13144 -0.05500 -0.14961 25 7 H 1S -0.15035 0.11526 -0.12061 0.16475 0.13536 26 8 H 1S 0.13019 0.14227 0.11794 0.08611 0.22392 27 9 H 1S 0.14463 -0.12889 -0.11377 0.16720 -0.05045 28 10 C 1S -0.34433 0.26683 -0.15439 0.18247 0.19667 29 1PX 0.02561 0.05470 -0.06223 0.11302 0.19230 30 1PY 0.00381 0.04890 0.02779 -0.04974 0.06933 31 1PZ -0.01144 -0.00268 0.06753 -0.10019 -0.07213 32 11 C 1S 0.35691 0.25825 -0.04413 0.22979 -0.22850 33 1PX -0.01829 0.05800 0.02384 0.01100 -0.14627 34 1PY -0.02968 0.02772 -0.04962 0.15084 -0.19092 35 1PZ -0.00109 -0.01478 -0.05575 0.06188 -0.00920 36 12 H 1S -0.10405 -0.11230 -0.21292 0.12256 0.08040 37 13 H 1S -0.07065 0.16940 -0.15580 -0.09618 -0.21027 38 14 H 1S 0.15721 0.11118 -0.06634 0.18522 -0.15601 39 15 H 1S -0.14335 0.16641 -0.07916 0.10404 0.18410 40 16 H 1S 0.14635 0.15923 -0.00999 0.13137 -0.21014 41 17 S 1S -0.21734 -0.00731 0.33796 0.32132 -0.14078 42 1PX -0.08166 -0.04178 0.06320 0.02664 0.02121 43 1PY 0.12361 -0.07123 -0.15105 -0.02292 0.03157 44 1PZ -0.08428 -0.14072 -0.05565 0.14783 0.01516 45 1D 0 -0.01350 -0.00604 -0.00528 0.01009 -0.00384 46 1D+1 -0.00536 -0.02055 -0.01414 0.01429 0.00828 47 1D-1 -0.03019 0.00416 0.03046 0.01158 0.00746 48 1D+2 -0.01431 -0.01937 0.00575 0.00795 -0.00061 49 1D-2 0.01013 -0.01325 -0.01609 0.00289 0.00888 50 18 O 1S 0.26461 0.07050 -0.32554 -0.28458 0.10182 51 1PX -0.01747 -0.01589 0.02107 0.00550 0.01503 52 1PY 0.00723 -0.02032 -0.10764 -0.07508 0.07274 53 1PZ -0.00593 -0.03421 0.01739 0.08613 -0.01554 54 19 O 1S -0.03297 0.24655 -0.16075 -0.17592 0.11018 55 1PX 0.16625 -0.16556 -0.25349 -0.01012 -0.05149 56 1PY -0.14512 0.05289 0.23302 -0.01078 -0.10413 57 1PZ -0.00936 -0.02287 0.10507 0.08414 -0.02106 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 1 1 C 1S -0.07353 -0.04209 -0.12471 0.08090 -0.01294 2 1PX -0.09441 -0.13066 -0.02529 -0.11196 0.12366 3 1PY 0.35236 -0.07609 0.15401 -0.03460 -0.30894 4 1PZ -0.13268 0.06236 0.12444 0.30438 -0.00203 5 2 C 1S -0.00311 0.00701 0.10555 -0.15527 0.04805 6 1PX -0.22752 -0.25627 0.09912 -0.08463 0.06336 7 1PY 0.10785 -0.07936 0.05455 0.33905 0.12044 8 1PZ 0.16837 -0.21655 -0.14349 -0.10923 -0.00442 9 3 C 1S -0.13295 -0.04535 -0.16884 0.09429 -0.01327 10 1PX -0.08604 0.00459 -0.16853 -0.05685 -0.31452 11 1PY 0.06034 0.27538 -0.15181 -0.07026 0.02938 12 1PZ 0.08820 0.03587 -0.02141 -0.17569 0.13287 13 4 C 1S -0.06084 0.09495 0.17936 -0.07957 -0.00306 14 1PX 0.00928 0.14687 -0.11186 -0.22344 -0.07293 15 1PY -0.08488 0.04465 0.11452 -0.00197 -0.20181 16 1PZ -0.04610 -0.18050 0.13667 -0.02725 -0.15698 17 5 C 1S -0.03929 -0.09301 -0.18187 0.02274 0.02711 18 1PX 0.03844 -0.17841 0.27260 -0.02758 -0.00059 19 1PY -0.25280 -0.00778 -0.00509 0.21214 0.06932 20 1PZ -0.14370 -0.11610 -0.12945 -0.21898 -0.02189 21 6 C 1S -0.00905 0.06905 0.12735 -0.07232 -0.03176 22 1PX 0.04090 -0.12184 0.06598 0.08614 -0.08248 23 1PY 0.10145 -0.12344 -0.12978 -0.28634 0.02049 24 1PZ -0.31059 0.11046 0.12415 -0.12278 0.32017 25 7 H 1S 0.08719 -0.09500 0.26888 0.03716 0.07061 26 8 H 1S -0.28087 0.02015 -0.15038 0.08985 0.21574 27 9 H 1S -0.17243 0.06866 0.11848 -0.20889 -0.01399 28 10 C 1S 0.10178 -0.00687 0.07303 0.00690 0.00781 29 1PX 0.23661 0.03127 0.22974 -0.14668 0.29838 30 1PY 0.11343 0.19701 -0.15282 -0.11139 0.15654 31 1PZ -0.08988 0.04063 -0.26041 -0.05406 -0.14923 32 11 C 1S 0.06502 -0.07402 -0.03142 0.03945 0.00610 33 1PX 0.13006 0.04967 -0.21846 -0.09896 0.20026 34 1PY 0.11640 -0.17541 -0.18247 0.22720 0.19788 35 1PZ -0.02271 -0.17636 0.04949 0.10606 -0.08002 36 12 H 1S -0.19357 -0.05857 -0.21348 0.02083 0.03604 37 13 H 1S -0.21426 0.13996 0.14543 -0.10115 0.21357 38 14 H 1S 0.03661 -0.19339 -0.02674 0.18968 0.00922 39 15 H 1S 0.19883 0.10909 0.03198 -0.11817 0.21821 40 16 H 1S 0.13847 0.00255 -0.18867 -0.01806 0.19626 41 17 S 1S -0.06508 0.17148 0.07351 -0.07257 -0.07172 42 1PX 0.06026 -0.04589 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1S 0.00000 0.85036 38 14 H 1S 0.00000 0.00000 0.83919 39 15 H 1S 0.00000 0.00000 0.00000 0.83925 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83733 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85390 42 1PX 0.00000 1.02932 43 1PY 0.00000 0.00000 0.77200 44 1PZ 0.00000 0.00000 0.00000 0.80367 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06431 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.05043 47 1D-1 0.00000 0.06978 48 1D+2 0.00000 0.00000 0.08176 49 1D-2 0.00000 0.00000 0.00000 0.09771 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88315 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.73712 52 1PY 0.00000 1.40790 53 1PZ 0.00000 0.00000 1.62467 54 19 O 1S 0.00000 0.00000 0.00000 1.88040 55 1PX 0.00000 0.00000 0.00000 0.00000 1.42249 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.62678 57 1PZ 0.00000 1.64277 Gross orbital populations: 1 1 1 C 1S 1.12905 2 1PX 1.03427 3 1PY 1.07423 4 1PZ 1.01294 5 2 C 1S 1.10024 6 1PX 0.81764 7 1PY 0.97515 8 1PZ 0.95052 9 3 C 1S 1.10897 10 1PX 0.97835 11 1PY 0.97740 12 1PZ 0.98105 13 4 C 1S 1.08589 14 1PX 0.92679 15 1PY 0.95272 16 1PZ 0.94932 17 5 C 1S 1.13416 18 1PX 1.09041 19 1PY 1.05867 20 1PZ 1.13048 21 6 C 1S 1.10952 22 1PX 0.99176 23 1PY 0.94931 24 1PZ 1.04494 25 7 H 1S 0.84309 26 8 H 1S 0.83579 27 9 H 1S 0.85104 28 10 C 1S 1.12109 29 1PX 1.03324 30 1PY 1.12317 31 1PZ 1.03551 32 11 C 1S 1.12049 33 1PX 1.10785 34 1PY 1.04002 35 1PZ 1.08957 36 12 H 1S 0.82106 37 13 H 1S 0.85036 38 14 H 1S 0.83919 39 15 H 1S 0.83925 40 16 H 1S 0.83733 41 17 S 1S 1.85390 42 1PX 1.02932 43 1PY 0.77200 44 1PZ 0.80367 45 1D 0 0.06431 46 1D+1 0.05043 47 1D-1 0.06978 48 1D+2 0.08176 49 1D-2 0.09771 50 18 O 1S 1.88315 51 1PX 1.73712 52 1PY 1.40790 53 1PZ 1.62467 54 19 O 1S 1.88040 55 1PX 1.42249 56 1PY 1.62678 57 1PZ 1.64277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250493 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843554 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.045766 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.914721 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.413731 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095521 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.843089 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835789 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851042 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.313011 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357928 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821063 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.850358 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839194 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839248 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837330 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822888 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652837 19 O 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572438 Mulliken charges: 1 1 C -0.250493 2 C 0.156446 3 C -0.045766 4 C 0.085279 5 C -0.413731 6 C -0.095521 7 H 0.156911 8 H 0.164211 9 H 0.148958 10 C -0.313011 11 C -0.357928 12 H 0.178937 13 H 0.149642 14 H 0.160806 15 H 0.160752 16 H 0.162670 17 S 1.177112 18 O -0.652837 19 O -0.572438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086281 2 C 0.305404 3 C -0.045766 4 C 0.085279 5 C -0.234795 6 C 0.054120 10 C 0.004652 11 C -0.034452 17 S 1.177112 18 O -0.652837 19 O -0.572438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7526 Y= -1.5058 Z= 3.4677 Tot= 3.8548 N-N= 3.528829381350D+02 E-N=-6.338406281183D+02 KE=-3.453725742564D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.999079 2 O -1.112491 -0.981184 3 O -1.038663 -0.956226 4 O -1.011926 -1.000541 5 O -0.983655 -0.946555 6 O -0.902933 -0.878586 7 O -0.865634 -0.847375 8 O -0.798892 -0.727832 9 O -0.781767 -0.749978 10 O -0.711253 -0.715706 11 O -0.645824 -0.621755 12 O -0.637419 -0.551202 13 O -0.612838 -0.594906 14 O -0.597572 -0.545200 15 O -0.556855 -0.514592 16 O -0.547885 -0.456043 17 O -0.527909 -0.491694 18 O -0.518986 -0.510552 19 O -0.504747 -0.471614 20 O -0.494079 -0.420162 21 O -0.472679 -0.400285 22 O -0.466960 -0.399074 23 O -0.452831 -0.421820 24 O -0.433211 -0.421770 25 O -0.409318 -0.345899 26 O -0.397337 -0.289718 27 O -0.387827 -0.366195 28 O -0.359941 -0.363840 29 O -0.321811 -0.279243 30 V -0.009073 -0.213042 31 V -0.001550 -0.249586 32 V 0.017742 -0.190483 33 V 0.034635 -0.195794 34 V 0.041524 -0.142035 35 V 0.063437 -0.236780 36 V 0.113920 -0.216594 37 V 0.116393 -0.147275 38 V 0.127109 -0.230151 39 V 0.135547 -0.201911 40 V 0.136106 -0.215289 41 V 0.148377 -0.241374 42 V 0.183347 -0.238107 43 V 0.188898 -0.256779 44 V 0.201563 -0.211826 45 V 0.202719 -0.185708 46 V 0.203933 -0.171159 47 V 0.204266 -0.195810 48 V 0.206967 -0.171016 49 V 0.209755 -0.162862 50 V 0.211860 -0.216261 51 V 0.213563 -0.224542 52 V 0.221277 -0.246531 53 V 0.223959 -0.241739 54 V 0.228131 -0.129269 55 V 0.232126 -0.121847 56 V 0.235230 -0.247626 57 V 0.267516 -0.036190 Total kinetic energy from orbitals=-3.453725742564D+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 -0.000052576 -0.000073387 -0.000035584 2 6 0.000049553 -0.000050710 -0.000033999 3 6 -0.000092327 -0.000110293 -0.000091369 4 6 -0.000094991 -0.000227605 0.000067495 5 6 0.000001054 -0.000053576 -0.000031741 6 6 -0.000049389 -0.000065864 -0.000012273 7 1 0.000001766 0.000000149 0.000011189 8 1 -0.000006657 -0.000019066 -0.000004795 9 1 0.000010012 -0.000010637 0.000000238 10 6 0.000051649 0.000032582 0.000111083 11 6 -0.000104673 0.000251482 0.000109618 12 1 0.000000512 -0.000004599 -0.000003990 13 1 -0.000012194 -0.000014285 -0.000013331 14 1 -0.000026339 0.000044032 -0.000007688 15 1 0.000023587 0.000040489 0.000010319 16 1 0.000000005 0.000034491 0.000021791 17 16 0.000146799 -0.000099211 0.000005575 18 8 0.000087521 0.000266910 -0.000148504 19 8 0.000066690 0.000059098 0.000045967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266910 RMS 0.000080953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341451 RMS 0.000101457 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 --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01912 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05167 0.05389 0.06953 Eigenvalues --- 0.08017 0.08268 0.10584 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31002 0.31956 0.32769 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35906 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.72871152D-05 EMin= 8.59062187D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00607631 RMS(Int)= 0.00001396 Iteration 2 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86166 -0.00012 0.00000 -0.00011 -0.00011 2.86155 R2 2.53722 -0.00007 0.00000 0.00009 0.00009 2.53731 R3 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R4 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R5 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R6 2.72939 0.00002 0.00000 -0.00013 -0.00013 2.72926 R7 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R8 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R9 2.85317 0.00005 0.00000 0.00011 0.00011 2.85328 R10 2.52376 -0.00021 0.00000 -0.00037 -0.00037 2.52339 R11 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82012 R12 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R13 3.55217 0.00027 0.00000 0.00136 0.00136 3.55353 R14 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R15 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R16 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R17 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R18 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R19 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R20 3.21630 -0.00001 0.00000 -0.00034 -0.00034 3.21596 A1 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A2 2.07754 -0.00002 0.00000 -0.00011 -0.00011 2.07743 A3 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A4 1.89747 -0.00014 0.00000 -0.00075 -0.00075 1.89672 A5 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00229 A6 1.86502 -0.00012 0.00000 -0.00037 -0.00037 1.86465 A7 1.99576 0.00000 0.00000 -0.00008 -0.00007 1.99569 A8 1.89062 0.00028 0.00000 0.00154 0.00154 1.89216 A9 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A10 1.96048 0.00001 0.00000 0.00009 0.00008 1.96056 A11 2.13048 0.00001 0.00000 0.00004 0.00003 2.13051 A12 2.19222 -0.00002 0.00000 -0.00010 -0.00010 2.19211 A13 1.96168 -0.00001 0.00000 -0.00007 -0.00008 1.96161 A14 2.18191 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A15 2.13934 0.00004 0.00000 0.00025 0.00024 2.13958 A16 1.92828 -0.00017 0.00000 -0.00228 -0.00229 1.92600 A17 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A18 1.80777 0.00030 0.00000 0.00348 0.00348 1.81125 A19 1.98884 0.00003 0.00000 -0.00025 -0.00026 1.98858 A20 1.83003 -0.00013 0.00000 -0.00087 -0.00086 1.82917 A21 1.92216 0.00002 0.00000 0.00031 0.00031 1.92247 A22 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A23 2.18517 -0.00001 0.00000 0.00011 0.00012 2.18529 A24 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A25 2.15654 0.00001 0.00000 0.00003 0.00003 2.15658 A26 2.15362 -0.00002 0.00000 -0.00010 -0.00010 2.15353 A27 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A28 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A29 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A30 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A31 1.86501 0.00034 0.00000 0.00241 0.00241 1.86742 A32 1.69111 -0.00008 0.00000 -0.00002 -0.00002 1.69109 A33 1.94589 -0.00015 0.00000 -0.00083 -0.00084 1.94506 A34 2.03544 0.00006 0.00000 -0.00009 -0.00009 2.03535 D1 0.92731 0.00011 0.00000 0.00137 0.00137 0.92868 D2 -3.09675 0.00001 0.00000 0.00060 0.00059 -3.09615 D3 -1.10972 -0.00008 0.00000 0.00014 0.00014 -1.10957 D4 -2.23870 0.00010 0.00000 0.00079 0.00079 -2.23792 D5 0.02042 0.00000 0.00000 0.00001 0.00001 0.02044 D6 2.00745 -0.00009 0.00000 -0.00044 -0.00044 2.00701 D7 -0.03329 -0.00002 0.00000 -0.00140 -0.00140 -0.03469 D8 3.11324 -0.00001 0.00000 -0.00036 -0.00036 3.11288 D9 3.13470 -0.00001 0.00000 -0.00077 -0.00077 3.13392 D10 -0.00196 0.00000 0.00000 0.00027 0.00027 -0.00169 D11 -0.89197 -0.00004 0.00000 0.00270 0.00270 -0.88927 D12 2.25410 -0.00009 0.00000 -0.00313 -0.00313 2.25098 D13 3.12847 0.00004 0.00000 0.00343 0.00343 3.13191 D14 -0.00864 0.00000 0.00000 -0.00239 -0.00239 -0.01103 D15 1.12860 -0.00011 0.00000 0.00268 0.00268 1.13128 D16 -2.00852 -0.00015 0.00000 -0.00314 -0.00314 -2.01166 D17 1.03891 0.00006 0.00000 0.00075 0.00075 1.03965 D18 -1.00266 0.00014 0.00000 0.00104 0.00104 -1.00162 D19 -3.12575 0.00002 0.00000 0.00047 0.00047 -3.12527 D20 0.02224 -0.00008 0.00000 -0.00558 -0.00558 0.01666 D21 -3.09582 -0.00011 0.00000 -0.01317 -0.01317 -3.10898 D22 -3.12402 -0.00003 0.00000 0.00049 0.00049 -3.12353 D23 0.04111 -0.00007 0.00000 -0.00710 -0.00710 0.03401 D24 0.00790 0.00002 0.00000 0.00313 0.00313 0.01102 D25 3.13690 0.00004 0.00000 0.00369 0.00369 3.14058 D26 -3.12860 -0.00003 0.00000 -0.00350 -0.00350 -3.13210 D27 0.00040 -0.00001 0.00000 -0.00294 -0.00294 -0.00254 D28 0.85580 0.00014 0.00000 0.00537 0.00537 0.86117 D29 3.10754 0.00002 0.00000 0.00304 0.00304 3.11059 D30 -1.09586 0.00021 0.00000 0.00556 0.00556 -1.09030 D31 -2.30867 0.00018 0.00000 0.01274 0.01274 -2.29593 D32 -0.05693 0.00006 0.00000 0.01041 0.01041 -0.04651 D33 2.02286 0.00025 0.00000 0.01293 0.01293 2.03579 D34 3.12581 0.00005 0.00000 0.00501 0.00501 3.13082 D35 0.00380 -0.00001 0.00000 0.00330 0.00330 0.00710 D36 0.01004 0.00000 0.00000 -0.00331 -0.00331 0.00673 D37 -3.11197 -0.00005 0.00000 -0.00502 -0.00503 -3.11699 D38 -0.88115 -0.00012 0.00000 -0.00147 -0.00147 -0.88263 D39 2.25585 -0.00013 0.00000 -0.00245 -0.00244 2.25340 D40 -3.12405 0.00003 0.00000 0.00078 0.00078 -3.12327 D41 0.01295 0.00003 0.00000 -0.00019 -0.00019 0.01276 D42 1.05612 0.00008 0.00000 0.00112 0.00112 1.05724 D43 -2.09006 0.00008 0.00000 0.00015 0.00015 -2.08991 D44 -0.92409 -0.00005 0.00000 -0.00135 -0.00136 -0.92544 D45 1.08261 -0.00014 0.00000 -0.00160 -0.00160 1.08101 D46 -2.94656 0.00007 0.00000 0.00009 0.00009 -2.94648 D47 -0.93986 -0.00003 0.00000 -0.00016 -0.00016 -0.94002 D48 1.18997 0.00010 0.00000 0.00074 0.00074 1.19071 D49 -3.08652 0.00000 0.00000 0.00050 0.00050 -3.08602 D50 -0.05797 -0.00001 0.00000 -0.00063 -0.00063 -0.05860 D51 1.88273 0.00029 0.00000 0.00180 0.00180 1.88453 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018528 0.001800 NO RMS Displacement 0.006076 0.001200 NO Predicted change in Energy=-8.653660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463116 1.977038 0.594813 2 6 0 -0.677565 1.239756 -0.710342 3 6 0 -1.432345 -0.055547 -0.421749 4 6 0 -0.799774 -0.847252 0.662697 5 6 0 0.422737 -0.168476 1.232352 6 6 0 0.118753 1.254159 1.565215 7 1 0 -2.961550 0.201246 -1.883059 8 1 0 -0.756538 3.013458 0.665270 9 1 0 -1.116522 1.853106 -1.522528 10 6 0 -2.533193 -0.397670 -1.091610 11 6 0 -1.228829 -2.036052 1.093688 12 1 0 0.883685 -0.734068 2.061498 13 1 0 0.371906 1.622475 2.551818 14 1 0 -0.744797 -2.597440 1.879064 15 1 0 -3.084030 -1.310187 -0.905464 16 1 0 -2.088738 -2.543924 0.680750 17 16 0 1.605641 -0.078361 -0.226650 18 8 0 1.724547 -1.427171 -0.762085 19 8 0 0.630923 0.901508 -1.219601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514266 0.000000 3 C 2.470669 1.526692 0.000000 4 C 2.845094 2.501154 1.484239 0.000000 5 C 2.407160 2.639667 2.487997 1.509893 0.000000 6 C 1.342686 2.410911 2.840645 2.464581 1.492345 7 H 3.941504 2.769540 2.130689 3.500499 4.614745 8 H 1.079457 2.246011 3.325224 3.860952 3.440490 9 H 2.219331 1.108390 2.225851 3.488190 3.747729 10 C 3.573300 2.503974 1.333277 2.506882 3.767074 11 C 4.115833 3.780123 2.502072 1.335323 2.496945 12 H 3.363798 3.743872 3.462788 2.191686 1.104469 13 H 2.157045 3.448123 3.861759 3.322824 2.225102 14 H 4.759673 4.629645 3.496810 2.132071 2.771504 15 H 4.463839 3.511602 2.129827 2.809139 4.262766 16 H 4.805115 4.271157 2.799710 2.130833 3.500646 17 S 3.029724 2.680377 3.044330 2.677341 1.880445 18 O 4.267984 3.589613 3.458778 2.956097 2.693846 19 O 2.376086 1.444263 2.410310 2.940766 2.683334 6 7 8 9 10 6 C 0.000000 7 H 4.742097 0.000000 8 H 2.161289 4.389144 0.000000 9 H 3.379172 2.502548 2.502491 0.000000 10 C 4.101229 1.081010 4.228347 2.694186 0.000000 11 C 3.586614 4.107170 5.089612 4.688576 3.026745 12 H 2.187342 5.587501 4.322469 4.851757 4.661578 13 H 1.083110 5.727124 2.601400 4.343835 5.078893 14 H 3.959676 5.186540 5.740697 5.613943 4.106367 15 H 4.789357 1.804196 5.155417 3.776013 1.082016 16 H 4.481153 3.856278 5.714848 5.013333 2.818724 17 S 2.682766 4.866323 3.991836 3.580508 4.240290 18 O 3.896721 5.086042 5.283210 4.405697 4.392813 19 O 2.853399 3.719731 3.152478 2.012676 3.422846 11 12 13 14 15 11 C 0.000000 12 H 2.663556 0.000000 13 H 4.251272 2.460819 0.000000 14 H 1.079935 2.481408 4.416707 0.000000 15 H 2.822279 4.987739 5.700596 3.857800 0.000000 16 H 1.080692 3.743974 5.187923 1.801387 2.242496 17 S 3.689182 2.487327 3.483508 4.037864 4.896039 18 O 3.540770 3.026559 4.702333 3.800376 4.812136 19 O 4.176032 3.674862 3.848439 4.872060 4.334876 16 17 18 19 16 H 0.000000 17 S 4.533301 0.000000 18 O 4.227298 1.456063 0.000000 19 O 4.783189 1.701814 2.613060 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160483 -1.913964 0.853725 2 6 0 0.478075 -1.396779 -0.533595 3 6 0 1.382060 -0.173328 -0.404107 4 6 0 0.838687 0.831632 0.543399 5 6 0 -0.463910 0.389726 1.166082 6 6 0 -0.339687 -0.998613 1.699166 7 1 0 2.884870 -0.812027 -1.772851 8 1 0 0.324346 -2.957975 1.073762 9 1 0 0.847999 -2.165345 -1.241402 10 6 0 2.523938 -0.061807 -1.083301 11 6 0 1.404793 2.009120 0.819318 12 1 0 -0.861682 1.116334 1.896609 13 1 0 -0.647043 -1.192896 2.719418 14 1 0 0.984092 2.728248 1.506432 15 1 0 3.179937 0.795418 -1.008535 16 1 0 2.324888 2.348155 0.365032 17 16 0 -1.632417 0.238899 -0.299495 18 8 0 -1.579685 1.504333 -1.017836 19 8 0 -0.773486 -0.979109 -1.120998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590439 1.1216493 0.9666912 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8241975412 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\exo\xlt15exo2butaproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002518 -0.002437 0.001644 Ang= 0.44 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) = -0.323535509346E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033074 0.000036877 0.000047177 2 6 0.000060736 -0.000083669 -0.000118697 3 6 -0.000009671 0.000116552 0.000073899 4 6 0.000048593 -0.000002709 0.000072991 5 6 0.000142972 -0.000211574 -0.000242716 6 6 -0.000095990 0.000114612 0.000000417 7 1 0.000010801 -0.000010841 -0.000026315 8 1 -0.000008957 -0.000000452 0.000005908 9 1 -0.000004873 -0.000010585 -0.000019902 10 6 -0.000035363 -0.000002836 -0.000018256 11 6 -0.000119488 0.000051004 0.000151536 12 1 0.000054106 -0.000039809 -0.000083549 13 1 -0.000000976 0.000010423 -0.000008166 14 1 0.000014519 -0.000013716 -0.000029611 15 1 0.000018558 -0.000020960 -0.000028746 16 1 0.000017681 -0.000018092 -0.000017422 17 16 -0.000007733 -0.000154863 0.000232582 18 8 -0.000046265 0.000238164 -0.000011815 19 8 -0.000071723 0.000002473 0.000020684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242716 RMS 0.000084187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220054 RMS 0.000049967 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.07D-05 DEPred=-8.65D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 5.0454D-01 9.4273D-02 Trust test= 1.24D+00 RLast= 3.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00630 0.01205 0.01258 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04955 0.05273 0.05362 0.07036 Eigenvalues --- 0.07710 0.08236 0.10416 0.11295 0.12087 Eigenvalues --- 0.13434 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18321 0.20707 0.22691 Eigenvalues --- 0.24997 0.25029 0.28308 0.28585 0.29781 Eigenvalues --- 0.31331 0.32100 0.32773 0.33196 0.34130 Eigenvalues --- 0.35617 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37468 0.51661 0.58388 0.58999 Eigenvalues --- 0.93068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.79850540D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31944 -0.31944 Iteration 1 RMS(Cart)= 0.00493326 RMS(Int)= 0.00000632 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03988 R4 2.88503 -0.00002 0.00005 -0.00003 0.00002 2.88505 R5 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R6 2.72926 -0.00008 -0.00004 -0.00040 -0.00044 2.72882 R7 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R8 2.51953 0.00005 -0.00008 0.00013 0.00005 2.51958 R9 2.85328 -0.00004 0.00004 -0.00023 -0.00019 2.85309 R10 2.52339 0.00004 -0.00012 0.00013 0.00001 2.52341 R11 2.82012 0.00015 -0.00008 0.00063 0.00055 2.82067 R12 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R13 3.55353 -0.00018 0.00043 -0.00116 -0.00072 3.55280 R14 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R15 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R16 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R17 2.04078 -0.00001 -0.00004 -0.00002 -0.00006 2.04073 R18 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R19 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R20 3.21596 0.00003 -0.00011 -0.00009 -0.00020 3.21576 A1 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A2 2.07743 0.00001 -0.00004 0.00007 0.00003 2.07747 A3 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A4 1.89672 -0.00003 -0.00024 0.00007 -0.00018 1.89654 A5 2.00229 0.00002 0.00000 0.00033 0.00032 2.00261 A6 1.86465 -0.00005 -0.00012 -0.00036 -0.00047 1.86417 A7 1.99569 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A8 1.89216 0.00006 0.00049 0.00008 0.00057 1.89273 A9 1.80290 0.00001 -0.00005 -0.00012 -0.00018 1.80272 A10 1.96056 0.00002 0.00003 0.00020 0.00022 1.96079 A11 2.13051 -0.00002 0.00001 -0.00017 -0.00017 2.13034 A12 2.19211 0.00000 -0.00003 -0.00002 -0.00006 2.19206 A13 1.96161 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A14 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A15 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A16 1.92600 -0.00007 -0.00073 -0.00112 -0.00185 1.92414 A17 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A18 1.81125 0.00013 0.00111 0.00156 0.00267 1.81392 A19 1.98858 0.00006 -0.00008 0.00074 0.00066 1.98924 A20 1.82917 -0.00006 -0.00028 -0.00016 -0.00044 1.82874 A21 1.92247 -0.00004 0.00010 -0.00096 -0.00087 1.92161 A22 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A23 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A24 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A25 2.15658 0.00000 0.00001 0.00000 0.00001 2.15658 A26 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A27 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A28 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A29 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A30 1.97167 -0.00001 0.00004 -0.00006 -0.00003 1.97164 A31 1.86742 0.00006 0.00077 0.00036 0.00114 1.86855 A32 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A33 1.94506 -0.00010 -0.00027 -0.00116 -0.00143 1.94363 A34 2.03535 0.00002 -0.00003 -0.00004 -0.00007 2.03528 D1 0.92868 0.00003 0.00044 0.00024 0.00068 0.92936 D2 -3.09615 0.00001 0.00019 0.00050 0.00069 -3.09546 D3 -1.10957 -0.00001 0.00005 0.00030 0.00035 -1.10923 D4 -2.23792 0.00002 0.00025 0.00000 0.00025 -2.23767 D5 0.02044 0.00000 0.00000 0.00026 0.00026 0.02070 D6 2.00701 -0.00001 -0.00014 0.00006 -0.00008 2.00693 D7 -0.03469 0.00000 -0.00045 -0.00067 -0.00112 -0.03581 D8 3.11288 -0.00001 -0.00011 -0.00052 -0.00063 3.11225 D9 3.13392 0.00001 -0.00025 -0.00041 -0.00066 3.13327 D10 -0.00169 -0.00001 0.00009 -0.00026 -0.00017 -0.00186 D11 -0.88927 -0.00003 0.00086 0.00217 0.00304 -0.88624 D12 2.25098 0.00001 -0.00100 0.00455 0.00355 2.25453 D13 3.13191 -0.00002 0.00110 0.00171 0.00280 3.13471 D14 -0.01103 0.00002 -0.00076 0.00409 0.00332 -0.00771 D15 1.13128 -0.00006 0.00086 0.00183 0.00269 1.13397 D16 -2.01166 -0.00003 -0.00100 0.00421 0.00321 -2.00845 D17 1.03965 0.00002 0.00024 0.00086 0.00110 1.04076 D18 -1.00162 0.00005 0.00033 0.00093 0.00127 -1.00035 D19 -3.12527 0.00002 0.00015 0.00101 0.00117 -3.12411 D20 0.01666 -0.00005 -0.00178 -0.00381 -0.00559 0.01107 D21 -3.10898 -0.00003 -0.00421 -0.00463 -0.00884 -3.11782 D22 -3.12353 -0.00009 0.00016 -0.00628 -0.00613 -3.12966 D23 0.03401 -0.00006 -0.00227 -0.00711 -0.00938 0.02463 D24 0.01102 0.00000 0.00100 -0.00024 0.00076 0.01178 D25 3.14058 -0.00005 0.00118 -0.00289 -0.00172 3.13887 D26 -3.13210 0.00004 -0.00112 0.00246 0.00135 -3.13076 D27 -0.00254 -0.00001 -0.00094 -0.00019 -0.00113 -0.00367 D28 0.86117 0.00006 0.00172 0.00323 0.00494 0.86611 D29 3.11059 0.00007 0.00097 0.00329 0.00426 3.11485 D30 -1.09030 0.00009 0.00178 0.00310 0.00488 -1.08542 D31 -2.29593 0.00003 0.00407 0.00403 0.00810 -2.28783 D32 -0.04651 0.00005 0.00333 0.00409 0.00742 -0.03909 D33 2.03579 0.00007 0.00413 0.00391 0.00804 2.04383 D34 3.13082 -0.00004 0.00160 -0.00094 0.00066 3.13148 D35 0.00710 0.00001 0.00105 0.00168 0.00273 0.00983 D36 0.00673 -0.00002 -0.00106 -0.00184 -0.00290 0.00383 D37 -3.11699 0.00004 -0.00161 0.00077 -0.00083 -3.11782 D38 -0.88263 -0.00006 -0.00047 -0.00080 -0.00127 -0.88390 D39 2.25340 -0.00004 -0.00078 -0.00095 -0.00173 2.25168 D40 -3.12327 -0.00002 0.00025 -0.00045 -0.00020 -3.12347 D41 0.01276 -0.00001 -0.00006 -0.00060 -0.00066 0.01210 D42 1.05724 0.00003 0.00036 0.00042 0.00078 1.05803 D43 -2.08991 0.00004 0.00005 0.00028 0.00033 -2.08958 D44 -0.92544 0.00002 -0.00043 0.00082 0.00039 -0.92506 D45 1.08101 -0.00006 -0.00051 -0.00024 -0.00076 1.08025 D46 -2.94648 0.00007 0.00003 0.00149 0.00152 -2.94496 D47 -0.94002 -0.00002 -0.00005 0.00043 0.00037 -0.93965 D48 1.19071 0.00005 0.00024 0.00124 0.00147 1.19218 D49 -3.08602 -0.00004 0.00016 0.00017 0.00033 -3.08570 D50 -0.05860 0.00002 -0.00020 -0.00090 -0.00110 -0.05970 D51 1.88453 0.00007 0.00058 -0.00072 -0.00014 1.88439 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015952 0.001800 NO RMS Displacement 0.004933 0.001200 NO Predicted change in Energy=-2.713158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463991 1.975630 0.597042 2 6 0 -0.678338 1.240358 -0.709424 3 6 0 -1.431513 -0.056254 -0.422459 4 6 0 -0.799914 -0.847328 0.663181 5 6 0 0.424736 -0.170287 1.230030 6 6 0 0.119977 1.251858 1.565562 7 1 0 -2.957183 0.197604 -1.888033 8 1 0 -0.758744 3.011526 0.669603 9 1 0 -1.118412 1.854384 -1.520520 10 6 0 -2.530157 -0.400240 -1.095036 11 6 0 -1.233555 -2.032486 1.099603 12 1 0 0.887619 -0.737246 2.057107 13 1 0 0.373863 1.618909 2.552431 14 1 0 -0.750453 -2.593097 1.886065 15 1 0 -3.079050 -1.314395 -0.911256 16 1 0 -2.095583 -2.538798 0.689192 17 16 0 1.606183 -0.076132 -0.229405 18 8 0 1.725365 -1.422646 -0.770015 19 8 0 0.630345 0.905239 -1.219591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514405 0.000000 3 C 2.470634 1.526704 0.000000 4 C 2.843644 2.501452 1.484361 0.000000 5 C 2.407379 2.639731 2.487847 1.509792 0.000000 6 C 1.342720 2.411017 2.840864 2.463144 1.492634 7 H 3.943726 2.769402 2.130733 3.500626 4.614655 8 H 1.079455 2.246156 3.325130 3.859079 3.440732 9 H 2.219693 1.108409 2.225828 3.488444 3.747817 10 C 3.574482 2.503895 1.333306 2.506981 3.766989 11 C 4.112151 3.780523 2.502269 1.335330 2.496943 12 H 3.364274 3.743907 3.462712 2.191556 1.104427 13 H 2.157034 3.448206 3.862062 3.321046 2.225433 14 H 4.755724 4.630026 3.496955 2.132041 2.771545 15 H 4.465171 3.511540 2.129840 2.809174 4.262700 16 H 4.801109 4.271619 2.799961 2.130846 3.500623 17 S 3.029581 2.680037 3.043888 2.679693 1.880061 18 O 4.267366 3.587904 3.457412 2.960081 2.694480 19 O 2.375597 1.444031 2.410632 2.943121 2.683221 6 7 8 9 10 6 C 0.000000 7 H 4.744226 0.000000 8 H 2.161324 4.392356 0.000000 9 H 3.379430 2.502212 2.502994 0.000000 10 C 4.102611 1.081024 4.229893 2.693954 0.000000 11 C 3.582748 4.107330 5.084525 4.688930 3.026853 12 H 2.188019 5.587538 4.323074 4.851817 4.661628 13 H 1.083095 5.730069 2.601388 4.344107 5.080778 14 H 3.955256 5.186664 5.735123 5.614295 4.106450 15 H 4.791039 1.804185 5.157182 3.775773 1.082006 16 H 4.477254 3.856467 5.709082 5.013755 2.818821 17 S 2.682213 4.863156 3.991832 3.580124 4.238357 18 O 3.896815 5.079511 5.282535 4.403323 4.388670 19 O 2.852664 3.717247 3.151994 2.012358 3.421778 11 12 13 14 15 11 C 0.000000 12 H 2.663426 0.000000 13 H 4.245843 2.461861 0.000000 14 H 1.079905 2.481273 4.410116 0.000000 15 H 2.822244 4.987860 5.702982 3.857778 0.000000 16 H 1.080686 3.743832 5.182311 1.801341 2.242277 17 S 3.695631 2.486271 3.482870 4.045251 4.893835 18 O 3.552828 3.027245 4.702793 3.815023 4.807710 19 O 4.181269 3.674329 3.847500 4.877505 4.333758 16 17 18 19 16 H 0.000000 17 S 4.540001 0.000000 18 O 4.239661 1.455873 0.000000 19 O 4.789105 1.701709 2.611558 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153865 -1.910871 0.859425 2 6 0 0.470227 -1.399886 -0.530623 3 6 0 1.379575 -0.179750 -0.407418 4 6 0 0.844851 0.829110 0.541056 5 6 0 -0.460316 0.396726 1.164798 6 6 0 -0.341223 -0.990577 1.702540 7 1 0 2.872331 -0.825990 -1.783671 8 1 0 0.314159 -2.954709 1.082878 9 1 0 0.835263 -2.172250 -1.236861 10 6 0 2.518328 -0.073699 -1.092764 11 6 0 1.421919 2.000680 0.819482 12 1 0 -0.854077 1.127962 1.892813 13 1 0 -0.647514 -1.180120 2.723987 14 1 0 1.007622 2.722466 1.507652 15 1 0 3.177330 0.781694 -1.023793 16 1 0 2.344489 2.332637 0.365003 17 16 0 -1.632471 0.245358 -0.297314 18 8 0 -1.575457 1.506316 -1.022778 19 8 0 -0.781220 -0.979793 -1.115967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590064 1.1201668 0.9672696 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8106596626 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\exo\xlt15exo2butaproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001194 -0.001076 0.002409 Ang= 0.33 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) = -0.323570288390E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072659 0.000022153 0.000041300 2 6 -0.000019091 -0.000009492 -0.000001517 3 6 0.000006718 0.000048177 0.000051005 4 6 -0.000044761 0.000009606 0.000023234 5 6 0.000131890 -0.000044530 -0.000186180 6 6 -0.000076942 0.000090427 0.000002145 7 1 -0.000020035 0.000020357 0.000018653 8 1 -0.000006078 -0.000005742 0.000004639 9 1 -0.000025827 0.000007626 0.000012399 10 6 0.000090684 -0.000077129 -0.000105750 11 6 0.000015329 -0.000014675 -0.000022798 12 1 0.000035498 -0.000012768 -0.000020897 13 1 -0.000001397 -0.000007953 -0.000007403 14 1 -0.000007330 0.000001515 0.000005742 15 1 -0.000019325 0.000000964 0.000015247 16 1 -0.000015710 0.000010081 0.000020570 17 16 -0.000009492 -0.000077676 0.000228201 18 8 -0.000044786 0.000040684 -0.000004059 19 8 -0.000062003 -0.000001624 -0.000074531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228201 RMS 0.000057257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187100 RMS 0.000027319 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.48D-06 DEPred=-2.71D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 5.0454D-01 7.3856D-02 Trust test= 1.28D+00 RLast= 2.46D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00379 0.01210 0.01284 0.01399 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03280 0.04952 0.05275 0.05326 0.06998 Eigenvalues --- 0.07802 0.08419 0.10461 0.11244 0.12620 Eigenvalues --- 0.13510 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.18474 0.20727 0.23253 Eigenvalues --- 0.24998 0.25030 0.28358 0.28666 0.29797 Eigenvalues --- 0.31380 0.32228 0.32773 0.33206 0.34094 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37427 0.51628 0.58391 0.58998 Eigenvalues --- 0.92977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.64714253D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39183 -0.39082 -0.00101 Iteration 1 RMS(Cart)= 0.00399380 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 0.00004 0.00010 0.00013 0.00023 2.86204 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03985 R4 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R5 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R6 2.72882 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R7 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R8 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R9 2.85309 0.00001 -0.00007 0.00005 -0.00002 2.85307 R10 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R11 2.82067 0.00009 0.00021 0.00012 0.00034 2.82101 R12 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R13 3.55280 -0.00019 -0.00028 -0.00073 -0.00101 3.55179 R14 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R15 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R16 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R17 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R18 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R19 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75102 R20 3.21576 0.00007 -0.00008 0.00029 0.00021 3.21598 A1 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A2 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A3 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A4 1.89654 0.00002 -0.00007 0.00052 0.00045 1.89699 A5 2.00261 0.00000 0.00013 -0.00014 -0.00002 2.00260 A6 1.86417 0.00000 -0.00019 -0.00008 -0.00026 1.86391 A7 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A8 1.89273 -0.00004 0.00023 -0.00055 -0.00033 1.89241 A9 1.80272 0.00002 -0.00007 0.00027 0.00021 1.80293 A10 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A11 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A12 2.19206 -0.00001 -0.00002 -0.00009 -0.00011 2.19195 A13 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A14 2.18201 0.00000 0.00005 0.00001 0.00006 2.18207 A15 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A16 1.92414 -0.00001 -0.00073 -0.00044 -0.00118 1.92297 A17 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A18 1.81392 0.00001 0.00105 0.00043 0.00148 1.81540 A19 1.98924 0.00001 0.00026 0.00001 0.00027 1.98951 A20 1.82874 0.00002 -0.00017 0.00029 0.00012 1.82885 A21 1.92161 -0.00003 -0.00034 -0.00030 -0.00064 1.92097 A22 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02654 A23 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A24 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A25 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A26 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A27 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A28 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A29 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A30 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A31 1.86855 -0.00003 0.00045 -0.00005 0.00040 1.86895 A32 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A33 1.94363 -0.00003 -0.00056 -0.00054 -0.00110 1.94252 A34 2.03528 -0.00002 -0.00003 -0.00026 -0.00029 2.03499 D1 0.92936 -0.00002 0.00027 -0.00043 -0.00016 0.92919 D2 -3.09546 -0.00001 0.00027 -0.00022 0.00005 -3.09541 D3 -1.10923 0.00001 0.00014 -0.00001 0.00013 -1.10910 D4 -2.23767 -0.00001 0.00010 -0.00018 -0.00008 -2.23775 D5 0.02070 0.00000 0.00010 0.00003 0.00014 0.02083 D6 2.00693 0.00002 -0.00003 0.00024 0.00021 2.00715 D7 -0.03581 0.00002 -0.00044 -0.00013 -0.00057 -0.03637 D8 3.11225 0.00001 -0.00025 0.00007 -0.00018 3.11207 D9 3.13327 0.00000 -0.00026 -0.00040 -0.00066 3.13261 D10 -0.00186 0.00000 -0.00007 -0.00020 -0.00027 -0.00213 D11 -0.88624 0.00002 0.00119 0.00206 0.00325 -0.88299 D12 2.25453 0.00003 0.00139 0.00319 0.00458 2.25911 D13 3.13471 0.00001 0.00110 0.00188 0.00298 3.13769 D14 -0.00771 0.00002 0.00130 0.00301 0.00431 -0.00340 D15 1.13397 0.00002 0.00106 0.00195 0.00300 1.13697 D16 -2.00845 0.00003 0.00125 0.00308 0.00433 -2.00412 D17 1.04076 -0.00001 0.00043 0.00057 0.00100 1.04176 D18 -1.00035 -0.00002 0.00050 0.00028 0.00078 -0.99957 D19 -3.12411 0.00000 0.00046 0.00050 0.00096 -3.12314 D20 0.01107 -0.00003 -0.00220 -0.00279 -0.00498 0.00609 D21 -3.11782 -0.00002 -0.00348 -0.00287 -0.00634 -3.12417 D22 -3.12966 -0.00004 -0.00240 -0.00397 -0.00637 -3.13603 D23 0.02463 -0.00003 -0.00368 -0.00404 -0.00773 0.01691 D24 0.01178 -0.00004 0.00030 -0.00211 -0.00181 0.00997 D25 3.13887 0.00001 -0.00067 0.00045 -0.00022 3.13865 D26 -3.13076 -0.00002 0.00052 -0.00082 -0.00030 -3.13105 D27 -0.00367 0.00002 -0.00044 0.00174 0.00129 -0.00238 D28 0.86611 0.00001 0.00194 0.00212 0.00406 0.87017 D29 3.11485 0.00002 0.00167 0.00180 0.00348 3.11832 D30 -1.08542 -0.00001 0.00192 0.00175 0.00367 -1.08175 D31 -2.28783 0.00000 0.00319 0.00219 0.00538 -2.28245 D32 -0.03909 0.00001 0.00292 0.00188 0.00480 -0.03429 D33 2.04383 -0.00002 0.00316 0.00183 0.00499 2.04882 D34 3.13148 0.00000 0.00026 0.00068 0.00095 3.13243 D35 0.00983 -0.00003 0.00107 -0.00130 -0.00022 0.00961 D36 0.00383 0.00001 -0.00114 0.00060 -0.00054 0.00329 D37 -3.11782 -0.00002 -0.00033 -0.00138 -0.00171 -3.11953 D38 -0.88390 -0.00001 -0.00050 -0.00047 -0.00097 -0.88487 D39 2.25168 0.00000 -0.00068 -0.00065 -0.00133 2.25035 D40 -3.12347 -0.00001 -0.00008 -0.00018 -0.00026 -3.12373 D41 0.01210 0.00000 -0.00026 -0.00036 -0.00062 0.01148 D42 1.05803 0.00001 0.00031 -0.00002 0.00029 1.05832 D43 -2.08958 0.00001 0.00013 -0.00020 -0.00007 -2.08965 D44 -0.92506 0.00003 0.00015 0.00080 0.00095 -0.92410 D45 1.08025 0.00000 -0.00030 0.00025 -0.00005 1.08020 D46 -2.94496 0.00003 0.00060 0.00100 0.00160 -2.94336 D47 -0.93965 0.00000 0.00015 0.00045 0.00060 -0.93905 D48 1.19218 0.00002 0.00058 0.00098 0.00156 1.19374 D49 -3.08570 -0.00001 0.00013 0.00043 0.00056 -3.08514 D50 -0.05970 0.00002 -0.00043 -0.00072 -0.00116 -0.06086 D51 1.88439 -0.00001 -0.00005 -0.00087 -0.00093 1.88346 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012581 0.001800 NO RMS Displacement 0.003994 0.001200 NO Predicted change in Energy=-1.004001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464319 1.974965 0.599084 2 6 0 -0.679290 1.241208 -0.708272 3 6 0 -1.430772 -0.056750 -0.422966 4 6 0 -0.800090 -0.847112 0.663716 5 6 0 0.426266 -0.171312 1.228322 6 6 0 0.121241 1.250452 1.566015 7 1 0 -2.953313 0.194350 -1.892264 8 1 0 -0.760016 3.010457 0.673374 9 1 0 -1.120681 1.855964 -1.518118 10 6 0 -2.526673 -0.403133 -1.098771 11 6 0 -1.236660 -2.029868 1.103652 12 1 0 0.890755 -0.739220 2.053848 13 1 0 0.375924 1.616359 2.553074 14 1 0 -0.754636 -2.589601 1.891378 15 1 0 -3.074284 -1.318356 -0.916428 16 1 0 -2.100887 -2.534520 0.695850 17 16 0 1.605831 -0.075073 -0.231809 18 8 0 1.723544 -1.420230 -0.775858 19 8 0 0.629256 0.908019 -1.219749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514527 0.000000 3 C 2.471130 1.526703 0.000000 4 C 2.842716 2.501605 1.484355 0.000000 5 C 2.407401 2.639671 2.487663 1.509780 0.000000 6 C 1.342667 2.411083 2.841403 2.462269 1.492813 7 H 3.946201 2.769283 2.130732 3.500578 4.614468 8 H 1.079444 2.246265 3.325602 3.857789 3.440767 9 H 2.219801 1.108422 2.225755 3.488523 3.747775 10 C 3.576502 2.503832 1.333301 2.506904 3.766822 11 C 4.109718 3.780697 2.502286 1.335308 2.497017 12 H 3.364426 3.743854 3.462638 2.191589 1.104429 13 H 2.157007 3.448274 3.862674 3.319844 2.225594 14 H 4.752848 4.630222 3.496953 2.132014 2.771695 15 H 4.467063 3.511509 2.129855 2.809071 4.262571 16 H 4.798247 4.271840 2.800026 2.130833 3.500683 17 S 3.029613 2.679812 3.042669 2.680758 1.879526 18 O 4.266680 3.586284 3.454464 2.961346 2.694339 19 O 2.375380 1.443924 2.410262 2.944649 2.683135 6 7 8 9 10 6 C 0.000000 7 H 4.746360 0.000000 8 H 2.161258 4.395852 0.000000 9 H 3.379481 2.501897 2.503112 0.000000 10 C 4.104495 1.081036 4.232514 2.693730 0.000000 11 C 3.580248 4.107257 5.081063 4.689010 3.026725 12 H 2.188363 5.587505 4.323289 4.851782 4.661628 13 H 1.083067 5.732971 2.601372 4.344173 5.083246 14 H 3.952092 5.186570 5.730986 5.614418 4.106305 15 H 4.792982 1.804209 5.159644 3.775566 1.082016 16 H 4.474490 3.856384 5.704841 5.013861 2.818646 17 S 2.682014 4.859578 3.992128 3.580134 4.235190 18 O 3.896703 5.072102 5.281981 4.401591 4.382134 19 O 2.852337 3.714351 3.151862 2.012437 3.419597 11 12 13 14 15 11 C 0.000000 12 H 2.663557 0.000000 13 H 4.242195 2.462322 0.000000 14 H 1.079889 2.481454 4.405236 0.000000 15 H 2.822026 4.987932 5.705604 3.857538 0.000000 16 H 1.080678 3.743953 5.178191 1.801309 2.241873 17 S 3.699247 2.485287 3.482698 4.050009 4.890596 18 O 3.559076 3.027300 4.703056 3.823997 4.800967 19 O 4.184617 3.673992 3.847091 4.881354 4.331854 16 17 18 19 16 H 0.000000 17 S 4.544138 0.000000 18 O 4.246627 1.455779 0.000000 19 O 4.793149 1.701821 2.610603 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146646 -1.909803 0.862502 2 6 0 0.463862 -1.402431 -0.528807 3 6 0 1.377424 -0.185097 -0.409133 4 6 0 0.849392 0.825838 0.540869 5 6 0 -0.458392 0.400727 1.164098 6 6 0 -0.344576 -0.986273 1.704254 7 1 0 2.862635 -0.836004 -1.791336 8 1 0 0.303474 -2.953765 1.087778 9 1 0 0.825624 -2.177398 -1.233899 10 6 0 2.513328 -0.082208 -1.099660 11 6 0 1.434727 1.992630 0.821988 12 1 0 -0.849292 1.134914 1.890686 13 1 0 -0.650977 -1.172819 2.726190 14 1 0 1.025598 2.715705 1.511869 15 1 0 3.175184 0.771212 -1.033485 16 1 0 2.360124 2.318689 0.369008 17 16 0 -1.631615 0.251806 -0.296719 18 8 0 -1.568557 1.510235 -1.025877 19 8 0 -0.786567 -0.978950 -1.113620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584660 1.1196899 0.9681477 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8157749244 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\exo\xlt15exo2butaproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000415 -0.000471 0.002156 Ang= 0.26 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) = -0.323582794732E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020818 0.000013227 -0.000027732 2 6 -0.000036601 0.000028195 0.000054257 3 6 0.000015614 0.000027773 0.000015403 4 6 -0.000028266 -0.000011486 -0.000021981 5 6 0.000092976 0.000027001 -0.000078996 6 6 -0.000032752 0.000028314 0.000038013 7 1 0.000003673 -0.000000468 -0.000007769 8 1 0.000001842 0.000002360 -0.000005802 9 1 -0.000017879 0.000011886 0.000024859 10 6 -0.000006017 -0.000013203 -0.000021447 11 6 -0.000008365 -0.000001403 0.000017352 12 1 0.000009406 -0.000004136 0.000018950 13 1 0.000003433 -0.000010568 -0.000000015 14 1 0.000009616 -0.000011793 -0.000008449 15 1 0.000006802 -0.000018382 -0.000014254 16 1 0.000000337 -0.000003697 -0.000001025 17 16 -0.000002459 -0.000001299 0.000132323 18 8 -0.000011839 -0.000080370 -0.000013987 19 8 -0.000020339 0.000018051 -0.000099701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132323 RMS 0.000034228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086912 RMS 0.000021858 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.25D-06 DEPred=-1.00D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0232D-02 Trust test= 1.25D+00 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 0.01207 0.01291 0.01378 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03581 0.04958 0.05272 0.05338 0.06944 Eigenvalues --- 0.07973 0.08377 0.10616 0.11391 0.12933 Eigenvalues --- 0.14087 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18221 0.20716 0.22110 Eigenvalues --- 0.25007 0.25044 0.28275 0.28636 0.29772 Eigenvalues --- 0.31232 0.32363 0.32781 0.33251 0.33749 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37564 0.51916 0.58385 0.59032 Eigenvalues --- 0.94215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.31303336D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37350 -0.25160 -0.27727 0.15537 Iteration 1 RMS(Cart)= 0.00245005 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86204 0.00000 0.00014 -0.00013 0.00001 2.86205 R2 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R3 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R4 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R5 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R6 2.72862 0.00004 -0.00011 0.00019 0.00008 2.72870 R7 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R8 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R9 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R10 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R11 2.82101 0.00004 0.00023 -0.00008 0.00015 2.82115 R12 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R13 3.55179 -0.00009 -0.00068 0.00006 -0.00062 3.55117 R14 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R15 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R16 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R19 2.75102 0.00008 -0.00008 0.00012 0.00005 2.75107 R20 3.21598 0.00008 0.00011 0.00032 0.00042 3.21640 A1 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A2 2.07748 0.00000 0.00003 -0.00009 -0.00006 2.07741 A3 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A4 1.89699 0.00003 0.00026 0.00033 0.00059 1.89759 A5 2.00260 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A6 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86389 A7 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A8 1.89241 -0.00005 -0.00029 -0.00030 -0.00059 1.89182 A9 1.80293 0.00001 0.00008 0.00021 0.00030 1.80322 A10 1.96098 0.00000 0.00009 0.00000 0.00008 1.96106 A11 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A12 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A13 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A14 2.18207 0.00001 0.00004 0.00004 0.00009 2.18216 A15 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A16 1.92297 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A17 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A18 1.81540 -0.00003 0.00034 -0.00001 0.00033 1.81573 A19 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A20 1.82885 0.00004 0.00013 0.00027 0.00039 1.82925 A21 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A22 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A23 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A24 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A25 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A26 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A27 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A28 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A29 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A30 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A31 1.86895 -0.00004 -0.00009 0.00007 -0.00001 1.86894 A32 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A33 1.94252 0.00001 -0.00046 0.00006 -0.00040 1.94213 A34 2.03499 -0.00003 -0.00010 -0.00025 -0.00035 2.03464 D1 0.92919 -0.00002 -0.00019 -0.00033 -0.00052 0.92867 D2 -3.09541 -0.00001 0.00001 -0.00034 -0.00033 -3.09574 D3 -1.10910 0.00001 0.00007 -0.00020 -0.00013 -1.10923 D4 -2.23775 -0.00001 -0.00012 -0.00034 -0.00047 -2.23821 D5 0.02083 0.00000 0.00008 -0.00036 -0.00028 0.02056 D6 2.00715 0.00002 0.00014 -0.00021 -0.00007 2.00707 D7 -0.03637 0.00002 -0.00013 0.00014 0.00001 -0.03637 D8 3.11207 0.00001 -0.00009 0.00005 -0.00004 3.11203 D9 3.13261 0.00001 -0.00021 0.00015 -0.00005 3.13256 D10 -0.00213 0.00000 -0.00016 0.00006 -0.00010 -0.00223 D11 -0.88299 0.00002 0.00116 0.00093 0.00210 -0.88089 D12 2.25911 0.00002 0.00263 0.00142 0.00405 2.26316 D13 3.13769 0.00001 0.00092 0.00110 0.00202 3.13971 D14 -0.00340 0.00002 0.00238 0.00159 0.00397 0.00057 D15 1.13697 0.00003 0.00103 0.00104 0.00208 1.13905 D16 -2.00412 0.00004 0.00250 0.00154 0.00403 -2.00009 D17 1.04176 -0.00001 0.00039 0.00026 0.00065 1.04241 D18 -0.99957 -0.00003 0.00028 -0.00002 0.00027 -0.99931 D19 -3.12314 -0.00001 0.00043 0.00005 0.00048 -3.12266 D20 0.00609 -0.00001 -0.00168 -0.00114 -0.00282 0.00327 D21 -3.12417 -0.00001 -0.00140 -0.00134 -0.00274 -3.12691 D22 -3.13603 -0.00002 -0.00320 -0.00166 -0.00486 -3.14089 D23 0.01691 -0.00002 -0.00293 -0.00186 -0.00478 0.01212 D24 0.00997 0.00000 -0.00107 -0.00008 -0.00115 0.00883 D25 3.13865 -0.00002 -0.00086 -0.00090 -0.00176 3.13688 D26 -3.13105 0.00001 0.00060 0.00049 0.00108 -3.12997 D27 -0.00238 -0.00001 0.00080 -0.00034 0.00046 -0.00191 D28 0.87017 -0.00001 0.00128 0.00085 0.00213 0.87230 D29 3.11832 -0.00001 0.00135 0.00034 0.00168 3.12001 D30 -1.08175 -0.00004 0.00110 0.00061 0.00171 -1.08004 D31 -2.28245 -0.00001 0.00102 0.00104 0.00206 -2.28039 D32 -0.03429 -0.00001 0.00108 0.00053 0.00161 -0.03269 D33 2.04882 -0.00004 0.00084 0.00080 0.00163 2.05046 D34 3.13243 -0.00002 -0.00035 -0.00020 -0.00054 3.13189 D35 0.00961 0.00000 -0.00026 -0.00003 -0.00029 0.00932 D36 0.00329 -0.00001 -0.00004 -0.00041 -0.00046 0.00283 D37 -3.11953 0.00000 0.00004 -0.00025 -0.00021 -3.11974 D38 -0.88487 0.00001 -0.00029 -0.00027 -0.00056 -0.88543 D39 2.25035 0.00001 -0.00033 -0.00019 -0.00052 2.24983 D40 -3.12373 0.00000 -0.00024 0.00009 -0.00015 -3.12388 D41 0.01148 0.00000 -0.00028 0.00018 -0.00011 0.01138 D42 1.05832 -0.00001 0.00003 -0.00021 -0.00018 1.05814 D43 -2.08965 0.00000 -0.00001 -0.00013 -0.00014 -2.08979 D44 -0.92410 0.00001 0.00061 0.00013 0.00074 -0.92336 D45 1.08020 0.00002 0.00014 0.00023 0.00037 1.08057 D46 -2.94336 0.00000 0.00077 0.00019 0.00096 -2.94240 D47 -0.93905 0.00001 0.00029 0.00029 0.00059 -0.93847 D48 1.19374 0.00000 0.00065 0.00024 0.00088 1.19462 D49 -3.08514 0.00000 0.00017 0.00034 0.00051 -3.08463 D50 -0.06086 0.00000 -0.00047 -0.00034 -0.00081 -0.06167 D51 1.88346 -0.00003 -0.00064 -0.00022 -0.00087 1.88259 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007701 0.001800 NO RMS Displacement 0.002450 0.001200 NO Predicted change in Energy=-3.472053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464126 1.975106 0.600420 2 6 0 -0.680243 1.242069 -0.707157 3 6 0 -1.430837 -0.056609 -0.422699 4 6 0 -0.800555 -0.846615 0.664487 5 6 0 0.426945 -0.171532 1.227644 6 6 0 0.122246 1.250114 1.566473 7 1 0 -2.950412 0.191881 -1.895522 8 1 0 -0.759810 3.010544 0.675485 9 1 0 -1.122636 1.857424 -1.515990 10 6 0 -2.524544 -0.404930 -1.101095 11 6 0 -1.238202 -2.028418 1.105903 12 1 0 0.892290 -0.739876 2.052445 13 1 0 0.377859 1.615378 2.553511 14 1 0 -0.756121 -2.588083 1.893640 15 1 0 -3.070605 -1.321444 -0.920503 16 1 0 -2.103348 -2.532432 0.699266 17 16 0 1.604803 -0.075218 -0.233436 18 8 0 1.720587 -1.420051 -0.778763 19 8 0 0.627905 0.909293 -1.220030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514532 0.000000 3 C 2.471674 1.526720 0.000000 4 C 2.842428 2.501696 1.484365 0.000000 5 C 2.407378 2.639618 2.487608 1.509848 0.000000 6 C 1.342648 2.411109 2.841901 2.461993 1.492890 7 H 3.948575 2.769256 2.130742 3.500572 4.614410 8 H 1.079442 2.246226 3.326216 3.857389 3.440766 9 H 2.219612 1.108415 2.225712 3.488559 3.747718 10 C 3.578414 2.503845 1.333320 2.506891 3.766801 11 C 4.108882 3.780819 2.502352 1.335306 2.497111 12 H 3.364427 3.743844 3.462675 2.191699 1.104472 13 H 2.157060 3.448318 3.863257 3.319410 2.225619 14 H 4.751881 4.630331 3.497003 2.132018 2.771807 15 H 4.469249 3.511545 2.129895 2.809054 4.262592 16 H 4.797366 4.272015 2.800139 2.130835 3.500774 17 S 3.029788 2.679756 3.041591 2.680871 1.879197 18 O 4.266405 3.585526 3.452134 2.961074 2.694064 19 O 2.375401 1.443963 2.409798 2.945356 2.683221 6 7 8 9 10 6 C 0.000000 7 H 4.748315 0.000000 8 H 2.161248 4.399282 0.000000 9 H 3.379369 2.501769 2.502777 0.000000 10 C 4.106165 1.081046 4.235090 2.693646 0.000000 11 C 3.579346 4.107304 5.079887 4.689077 3.026752 12 H 2.188423 5.587574 4.323321 4.851765 4.661734 13 H 1.083052 5.735646 2.601491 4.344066 5.085443 14 H 3.950990 5.186604 5.729619 5.614485 4.106326 15 H 4.795024 1.804234 5.162661 3.775499 1.082033 16 H 4.473586 3.856465 5.703529 5.013980 2.818683 17 S 2.682192 4.856321 3.992425 3.580359 4.232381 18 O 3.896743 5.065936 5.281796 4.401052 4.376700 19 O 2.852446 3.711513 3.151822 2.012694 3.417494 11 12 13 14 15 11 C 0.000000 12 H 2.663697 0.000000 13 H 4.240811 2.462302 0.000000 14 H 1.079887 2.481602 4.403456 0.000000 15 H 2.822027 4.988104 5.708380 3.857540 0.000000 16 H 1.080677 3.744089 5.176770 1.801291 2.241814 17 S 3.700202 2.484894 3.482899 4.051284 4.887185 18 O 3.560409 3.027285 4.703275 3.826241 4.794302 19 O 4.185985 3.674065 3.847167 4.882838 4.329537 16 17 18 19 16 H 0.000000 17 S 4.545131 0.000000 18 O 4.247875 1.455803 0.000000 19 O 4.794676 1.702046 2.610463 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141359 -1.910370 0.862976 2 6 0 0.460468 -1.403877 -0.528226 3 6 0 1.376413 -0.188260 -0.409090 4 6 0 0.851634 0.823132 0.542242 5 6 0 -0.458066 0.401662 1.164083 6 6 0 -0.347953 -0.985626 1.704478 7 1 0 2.856928 -0.839706 -1.796085 8 1 0 0.295568 -2.954700 1.088341 9 1 0 0.820916 -2.179929 -1.232786 10 6 0 2.510453 -0.086056 -1.102812 11 6 0 1.440988 1.987382 0.825485 12 1 0 -0.847630 1.136858 1.890434 13 1 0 -0.655336 -1.171242 2.726272 14 1 0 1.033875 2.711038 1.515947 15 1 0 3.173167 0.766846 -1.038297 16 1 0 2.367893 2.310748 0.373662 17 16 0 -1.630454 0.256190 -0.297329 18 8 0 -1.562524 1.514134 -1.026935 19 8 0 -0.788712 -0.977492 -1.113697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576722 1.1198691 0.9688637 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8224679406 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\exo\xlt15exo2butaproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000195 0.000036 0.001305 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587797151E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000258 -0.000008241 -0.000031605 2 6 -0.000036552 0.000025681 0.000062406 3 6 0.000018584 0.000000487 -0.000014935 4 6 -0.000009441 -0.000011277 -0.000029469 5 6 0.000019512 0.000030698 -0.000001054 6 6 0.000005386 -0.000001384 0.000018433 7 1 -0.000004696 0.000006202 0.000005508 8 1 0.000003381 0.000006165 -0.000003877 9 1 -0.000003999 0.000004491 0.000011352 10 6 0.000012661 -0.000013850 -0.000017776 11 6 0.000008788 0.000000535 0.000002732 12 1 -0.000006621 -0.000000068 0.000015341 13 1 -0.000000908 -0.000005240 0.000001489 14 1 0.000002107 -0.000003165 0.000000188 15 1 -0.000001203 -0.000001282 0.000001820 16 1 -0.000003662 0.000000920 0.000002386 17 16 -0.000002216 0.000038977 0.000035752 18 8 0.000002577 -0.000081946 -0.000011111 19 8 -0.000003438 0.000012297 -0.000047579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081946 RMS 0.000020435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080067 RMS 0.000013380 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.00D-07 DEPred=-3.47D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00246 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02919 0.02961 0.02967 Eigenvalues --- 0.03752 0.04961 0.05281 0.05394 0.06937 Eigenvalues --- 0.08022 0.08233 0.10619 0.11449 0.12226 Eigenvalues --- 0.13618 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20636 0.21732 Eigenvalues --- 0.25011 0.25047 0.28144 0.28692 0.29757 Eigenvalues --- 0.31309 0.32187 0.32782 0.33180 0.33620 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36064 0.37608 0.51868 0.58401 0.59052 Eigenvalues --- 0.94143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.34793100D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53621 -0.55053 -0.17415 0.23577 -0.04730 Iteration 1 RMS(Cart)= 0.00077793 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R2 2.53724 0.00002 -0.00003 0.00002 0.00000 2.53724 R3 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R4 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88506 R5 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R6 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R7 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R8 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R9 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R10 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R11 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R12 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R13 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R14 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R15 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R16 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R17 2.04069 0.00000 0.00000 0.00000 0.00001 2.04070 R18 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R19 2.75107 0.00008 0.00009 0.00004 0.00013 2.75120 R20 3.21640 0.00003 0.00025 0.00003 0.00027 3.21667 A1 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A2 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A3 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A4 1.89759 0.00002 0.00031 0.00011 0.00042 1.89800 A5 2.00232 -0.00001 -0.00021 0.00002 -0.00019 2.00214 A6 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A7 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A8 1.89182 -0.00003 -0.00035 -0.00010 -0.00045 1.89137 A9 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A10 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A11 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A12 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A13 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A14 2.18216 0.00001 0.00002 0.00006 0.00008 2.18225 A15 2.13990 -0.00001 0.00001 -0.00007 -0.00005 2.13985 A16 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A17 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A18 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A19 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98932 A20 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A21 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A22 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A23 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18556 A24 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A25 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A26 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A27 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A28 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A31 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A32 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A33 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 A34 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 D1 0.92867 -0.00001 -0.00034 -0.00004 -0.00038 0.92829 D2 -3.09574 0.00000 -0.00028 0.00010 -0.00018 -3.09593 D3 -1.10923 0.00000 -0.00013 0.00003 -0.00010 -1.10932 D4 -2.23821 -0.00001 -0.00026 -0.00022 -0.00048 -2.23869 D5 0.02056 0.00000 -0.00020 -0.00008 -0.00028 0.02028 D6 2.00707 0.00001 -0.00005 -0.00015 -0.00020 2.00688 D7 -0.03637 0.00001 0.00016 -0.00009 0.00006 -0.03631 D8 3.11203 0.00001 0.00008 -0.00002 0.00007 3.11210 D9 3.13256 0.00000 0.00007 0.00010 0.00017 3.13272 D10 -0.00223 0.00000 -0.00001 0.00018 0.00017 -0.00206 D11 -0.88089 0.00001 0.00063 0.00020 0.00083 -0.88006 D12 2.26316 0.00001 0.00129 0.00007 0.00136 2.26452 D13 3.13971 0.00001 0.00067 0.00006 0.00074 3.14044 D14 0.00057 0.00000 0.00133 -0.00007 0.00126 0.00183 D15 1.13905 0.00003 0.00069 0.00020 0.00089 1.13994 D16 -2.00009 0.00002 0.00135 0.00006 0.00141 -1.99867 D17 1.04241 0.00000 0.00016 0.00010 0.00026 1.04267 D18 -0.99931 -0.00002 -0.00006 0.00003 -0.00003 -0.99934 D19 -3.12266 0.00000 0.00005 0.00009 0.00014 -3.12253 D20 0.00327 0.00000 -0.00065 -0.00021 -0.00086 0.00240 D21 -3.12691 -0.00001 -0.00034 -0.00048 -0.00082 -3.12773 D22 -3.14089 0.00000 -0.00134 -0.00007 -0.00141 3.14089 D23 0.01212 0.00000 -0.00102 -0.00035 -0.00137 0.01075 D24 0.00883 0.00000 -0.00058 -0.00008 -0.00067 0.00816 D25 3.13688 0.00000 -0.00044 0.00007 -0.00037 3.13651 D26 -3.12997 -0.00001 0.00017 -0.00024 -0.00007 -3.13004 D27 -0.00191 0.00000 0.00030 -0.00008 0.00022 -0.00169 D28 0.87230 -0.00001 0.00041 0.00006 0.00047 0.87277 D29 3.12001 -0.00001 0.00019 0.00011 0.00031 3.12031 D30 -1.08004 -0.00002 0.00021 0.00009 0.00030 -1.07974 D31 -2.28039 0.00000 0.00010 0.00033 0.00043 -2.27996 D32 -0.03269 0.00000 -0.00011 0.00038 0.00027 -0.03242 D33 2.05046 -0.00002 -0.00010 0.00036 0.00026 2.05072 D34 3.13189 0.00000 -0.00019 -0.00003 -0.00023 3.13166 D35 0.00932 0.00000 -0.00051 0.00030 -0.00021 0.00911 D36 0.00283 -0.00001 0.00015 -0.00033 -0.00018 0.00265 D37 -3.11974 -0.00001 -0.00017 0.00000 -0.00017 -3.11991 D38 -0.88543 0.00001 -0.00012 0.00011 0.00000 -0.88543 D39 2.24983 0.00001 -0.00005 0.00004 -0.00001 2.24982 D40 -3.12388 0.00001 0.00000 0.00012 0.00012 -3.12376 D41 0.01138 0.00000 0.00007 0.00005 0.00011 0.01149 D42 1.05814 -0.00001 -0.00020 0.00004 -0.00016 1.05798 D43 -2.08979 -0.00001 -0.00013 -0.00003 -0.00016 -2.08996 D44 -0.92336 0.00000 0.00025 0.00003 0.00028 -0.92308 D45 1.08057 0.00002 0.00027 0.00009 0.00036 1.08093 D46 -2.94240 -0.00001 0.00021 0.00001 0.00022 -2.94217 D47 -0.93847 0.00001 0.00023 0.00008 0.00030 -0.93816 D48 1.19462 -0.00001 0.00021 -0.00007 0.00014 1.19477 D49 -3.08463 0.00000 0.00023 0.00000 0.00022 -3.08441 D50 -0.06167 0.00000 -0.00024 -0.00011 -0.00036 -0.06203 D51 1.88259 -0.00002 -0.00034 -0.00018 -0.00052 1.88208 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002795 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-7.472362D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464006 1.975271 0.600835 2 6 0 -0.680643 1.242433 -0.706697 3 6 0 -1.430814 -0.056571 -0.422688 4 6 0 -0.800646 -0.846452 0.664651 5 6 0 0.427068 -0.171459 1.227549 6 6 0 0.122593 1.250156 1.566657 7 1 0 -2.949617 0.191240 -1.896420 8 1 0 -0.759472 3.010772 0.676025 9 1 0 -1.123398 1.858039 -1.515125 10 6 0 -2.523780 -0.405544 -1.101951 11 6 0 -1.238427 -2.028070 1.106428 12 1 0 0.892510 -0.739889 2.052272 13 1 0 0.378538 1.615232 2.553675 14 1 0 -0.756252 -2.587690 1.894146 15 1 0 -3.069339 -1.322473 -0.921911 16 1 0 -2.103791 -2.531986 0.700125 17 16 0 1.604249 -0.075511 -0.234006 18 8 0 1.719108 -1.420516 -0.779287 19 8 0 0.627314 0.909613 -1.220200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514471 0.000000 3 C 2.471983 1.526705 0.000000 4 C 2.842450 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842200 2.462062 1.492879 7 H 3.949343 2.769240 2.130742 3.500566 4.614405 8 H 1.079452 2.246142 3.326630 3.857461 3.440734 9 H 2.219421 1.108404 2.225681 3.488533 3.747675 10 C 3.579166 2.503839 1.333325 2.506885 3.766812 11 C 4.108782 3.780838 2.502402 1.335305 2.497108 12 H 3.364357 3.743837 3.462684 2.191717 1.104499 13 H 2.157103 3.448313 3.863601 3.319454 2.225585 14 H 4.751702 4.630329 3.497044 2.132027 2.771781 15 H 4.470081 3.511542 2.129905 2.809046 4.262613 16 H 4.797303 4.272088 2.800230 2.130838 3.500787 17 S 3.029909 2.679766 3.040981 2.680570 1.879123 18 O 4.266391 3.585439 3.451017 2.960349 2.693863 19 O 2.375452 1.444024 2.409445 2.945419 2.683335 6 7 8 9 10 6 C 0.000000 7 H 4.748966 0.000000 8 H 2.161257 4.400451 0.000000 9 H 3.379260 2.501735 2.502474 0.000000 10 C 4.106836 1.081050 4.236178 2.693621 0.000000 11 C 3.579239 4.107384 5.079821 4.689095 3.026823 12 H 2.188349 5.587585 4.323258 4.851745 4.661753 13 H 1.083048 5.736524 2.601570 4.343950 5.086313 14 H 3.950782 5.186684 5.729451 5.614484 4.106399 15 H 4.795812 1.804253 5.163903 3.775479 1.082038 16 H 4.473506 3.856608 5.703503 5.014063 2.818798 17 S 2.682366 4.855149 3.992553 3.580494 4.231179 18 O 3.896768 5.063866 5.281819 4.401161 4.374515 19 O 2.852592 3.710494 3.151779 2.012830 3.416579 11 12 13 14 15 11 C 0.000000 12 H 2.663630 0.000000 13 H 4.240607 2.462146 0.000000 14 H 1.079892 2.481489 4.403099 0.000000 15 H 2.822103 4.988127 5.709436 3.857632 0.000000 16 H 1.080679 3.744026 5.176584 1.801291 2.241920 17 S 3.700008 2.484963 3.483123 4.051178 4.885750 18 O 3.559783 3.027250 4.703353 3.825826 4.791574 19 O 4.186188 3.674269 3.847326 4.883086 4.328559 16 17 18 19 16 H 0.000000 17 S 4.544935 0.000000 18 O 4.247185 1.455872 0.000000 19 O 4.794912 1.702189 2.610732 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139616 -1.910895 0.862732 2 6 0 0.459720 -1.404292 -0.528134 3 6 0 1.376085 -0.189022 -0.408880 4 6 0 0.851958 0.822207 0.542980 5 6 0 -0.458297 0.401429 1.164211 6 6 0 -0.349391 -0.986058 1.704309 7 1 0 2.855668 -0.840234 -1.796978 8 1 0 0.292877 -2.955437 1.087808 9 1 0 0.820061 -2.180527 -1.232530 10 6 0 2.509636 -0.086667 -1.103387 11 6 0 1.442158 1.985798 0.827167 12 1 0 -0.847544 1.136667 1.890730 13 1 0 -0.657327 -1.171670 2.725933 14 1 0 1.035343 2.709402 1.517866 15 1 0 3.172470 0.766163 -1.039052 16 1 0 2.369534 2.308657 0.375943 17 16 0 -1.629880 0.257548 -0.297909 18 8 0 -1.560084 1.515804 -1.026938 19 8 0 -0.788905 -0.976903 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201247 0.9691569 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268332368 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\exo\xlt15exo2butaproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 0.000130 0.000362 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588811633E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001564 -0.000006421 -0.000008090 2 6 -0.000015847 0.000003795 0.000016872 3 6 -0.000002510 -0.000003411 0.000001023 4 6 -0.000008746 -0.000005734 -0.000013618 5 6 -0.000001930 0.000008636 0.000015915 6 6 0.000003662 -0.000006952 0.000001639 7 1 0.000000916 -0.000000003 -0.000000065 8 1 0.000000982 0.000003458 0.000001095 9 1 -0.000000796 0.000001392 -0.000002768 10 6 -0.000002601 0.000000405 0.000005135 11 6 0.000003934 0.000002379 -0.000001066 12 1 -0.000002400 0.000000548 0.000000818 13 1 -0.000000861 0.000000524 -0.000000485 14 1 -0.000001520 0.000001318 0.000001410 15 1 0.000003291 -0.000001196 -0.000002039 16 1 -0.000000731 0.000000684 0.000000273 17 16 0.000001264 0.000028098 -0.000014494 18 8 0.000002815 -0.000025853 -0.000002037 19 8 0.000019512 -0.000001667 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028098 RMS 0.000007888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024870 RMS 0.000003983 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.01D-07 DEPred=-7.47D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.09D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.01196 0.01228 0.01322 0.01762 Eigenvalues --- 0.01898 0.02055 0.02898 0.02955 0.02995 Eigenvalues --- 0.03855 0.04960 0.05279 0.05323 0.07016 Eigenvalues --- 0.07155 0.08248 0.09998 0.11240 0.11811 Eigenvalues --- 0.13322 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16006 0.16016 0.17899 0.20685 0.22400 Eigenvalues --- 0.24955 0.25056 0.28108 0.28695 0.29815 Eigenvalues --- 0.31375 0.31940 0.32793 0.33195 0.33902 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35993 Eigenvalues --- 0.36060 0.37630 0.51680 0.58424 0.59198 Eigenvalues --- 0.91274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.15849776D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09793 -0.09037 -0.03512 0.03144 -0.00388 Iteration 1 RMS(Cart)= 0.00008281 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R4 2.88506 0.00000 0.00000 0.00001 0.00000 2.88506 R5 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R6 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R8 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R9 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R10 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R11 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R12 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R13 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R16 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R20 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 A1 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A2 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A3 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A4 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A5 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A6 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A7 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A8 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A9 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A10 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A11 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A13 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A14 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A15 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A16 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A17 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A18 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A19 1.98932 0.00000 -0.00002 0.00000 -0.00001 1.98931 A20 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A21 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A22 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A23 2.18556 0.00000 0.00001 -0.00001 0.00000 2.18556 A24 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A25 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A26 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A28 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A32 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A33 1.94223 0.00001 0.00003 0.00004 0.00007 1.94230 A34 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 D1 0.92829 0.00000 -0.00003 -0.00003 -0.00006 0.92823 D2 -3.09593 0.00000 -0.00002 0.00000 -0.00002 -3.09595 D3 -1.10932 0.00000 -0.00001 -0.00003 -0.00004 -1.10936 D4 -2.23869 0.00000 -0.00005 -0.00003 -0.00008 -2.23877 D5 0.02028 0.00000 -0.00003 0.00000 -0.00004 0.02024 D6 2.00688 0.00000 -0.00003 -0.00003 -0.00006 2.00682 D7 -0.03631 0.00000 0.00002 0.00002 0.00004 -0.03627 D8 3.11210 0.00000 0.00001 0.00001 0.00002 3.11212 D9 3.13272 0.00000 0.00003 0.00002 0.00005 3.13278 D10 -0.00206 0.00000 0.00002 0.00001 0.00004 -0.00202 D11 -0.88006 0.00000 0.00002 0.00004 0.00006 -0.88000 D12 2.26452 0.00000 0.00005 0.00009 0.00014 2.26466 D13 3.14044 0.00000 0.00002 0.00001 0.00002 3.14046 D14 0.00183 0.00000 0.00005 0.00006 0.00011 0.00194 D15 1.13994 0.00000 0.00003 0.00002 0.00005 1.13999 D16 -1.99867 0.00000 0.00006 0.00007 0.00013 -1.99854 D17 1.04267 0.00000 0.00001 0.00002 0.00002 1.04269 D18 -0.99934 0.00000 -0.00002 0.00000 -0.00002 -0.99936 D19 -3.12253 0.00000 0.00000 0.00001 0.00001 -3.12252 D20 0.00240 0.00000 0.00001 -0.00003 -0.00002 0.00238 D21 -3.12773 0.00000 0.00004 -0.00013 -0.00009 -3.12782 D22 3.14089 0.00000 -0.00002 -0.00009 -0.00011 3.14078 D23 0.01075 0.00000 0.00001 -0.00019 -0.00018 0.01057 D24 0.00816 0.00000 -0.00002 -0.00003 -0.00006 0.00810 D25 3.13651 0.00000 -0.00005 -0.00012 -0.00017 3.13634 D26 -3.13004 0.00000 0.00001 0.00002 0.00004 -3.13000 D27 -0.00169 0.00000 -0.00001 -0.00006 -0.00007 -0.00176 D28 0.87277 0.00000 -0.00003 0.00002 -0.00001 0.87276 D29 3.12031 0.00000 -0.00004 0.00002 -0.00002 3.12029 D30 -1.07974 0.00000 -0.00004 0.00002 -0.00002 -1.07976 D31 -2.27996 0.00000 -0.00006 0.00012 0.00006 -2.27990 D32 -0.03242 0.00000 -0.00006 0.00011 0.00005 -0.03237 D33 2.05072 0.00000 -0.00007 0.00012 0.00005 2.05077 D34 3.13166 0.00000 -0.00005 0.00015 0.00010 3.13176 D35 0.00911 0.00000 -0.00001 0.00001 0.00000 0.00911 D36 0.00265 0.00000 -0.00002 0.00004 0.00002 0.00267 D37 -3.11991 0.00000 0.00003 -0.00010 -0.00008 -3.11999 D38 -0.88543 0.00000 0.00002 -0.00001 0.00001 -0.88542 D39 2.24982 0.00000 0.00003 0.00000 0.00003 2.24985 D40 -3.12376 0.00000 0.00002 0.00000 0.00002 -3.12374 D41 0.01149 0.00000 0.00002 0.00001 0.00003 0.01152 D42 1.05798 0.00000 -0.00002 0.00000 -0.00002 1.05796 D43 -2.08996 0.00000 -0.00001 0.00001 -0.00001 -2.08996 D44 -0.92308 0.00000 0.00001 -0.00004 -0.00003 -0.92312 D45 1.08093 0.00000 0.00004 -0.00001 0.00003 1.08096 D46 -2.94217 0.00000 -0.00001 -0.00004 -0.00005 -2.94222 D47 -0.93816 0.00000 0.00002 -0.00001 0.00001 -0.93815 D48 1.19477 0.00000 -0.00002 -0.00004 -0.00006 1.19471 D49 -3.08441 0.00000 0.00001 -0.00001 0.00001 -3.08440 D50 -0.06203 0.00000 -0.00001 -0.00001 -0.00002 -0.06205 D51 1.88208 -0.00001 -0.00003 -0.00005 -0.00008 1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-4.194290D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,19) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,13) 1.083 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0811 -DE/DX = 0.0 ! ! R16 R(10,15) 1.082 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9744 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0238 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7476 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.714 -DE/DX = 0.0 ! ! A6 A(1,2,19) 106.7967 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3285 -DE/DX = 0.0 ! ! A8 A(3,2,19) 108.3676 -DE/DX = 0.0 ! ! A9 A(9,2,19) 103.3239 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6045 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1547 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0138 -DE/DX = 0.0 ! ! A18 A(4,5,17) 104.0188 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9799 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.8221 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.0632 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6725 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5601 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.3897 -DE/DX = 0.0 ! ! A27 A(7,10,15) 113.0464 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6087 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.4198 -DE/DX = 0.0 ! ! A30 A(14,11,16) 112.9636 -DE/DX = 0.0 ! ! A31 A(5,17,18) 107.0713 -DE/DX = 0.0 ! ! A32 A(5,17,19) 96.9288 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2815 -DE/DX = 0.0 ! ! A34 A(2,19,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 53.1872 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -177.3835 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -63.5596 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.2675 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 1.1618 -DE/DX = 0.0 ! ! D6 D(8,1,2,19) 114.9857 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 178.3099 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 179.4918 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.4235 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 129.7473 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 179.9341 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 0.105 -DE/DX = 0.0 ! ! D15 D(19,2,3,4) 65.3136 -DE/DX = 0.0 ! ! D16 D(19,2,3,10) -114.5156 -DE/DX = 0.0 ! ! D17 D(1,2,19,17) 59.7406 -DE/DX = 0.0 ! ! D18 D(3,2,19,17) -57.258 -DE/DX = 0.0 ! ! D19 D(9,2,19,17) -178.9076 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.1378 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.2057 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 179.9597 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 0.6162 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 0.4674 -DE/DX = 0.0 ! ! D25 D(2,3,10,15) 179.7088 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.3382 -DE/DX = 0.0 ! ! D27 D(4,3,10,15) -0.0969 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 50.0059 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 178.7807 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) -61.8645 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -130.6322 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -1.8574 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) 117.4974 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 179.4309 -DE/DX = 0.0 ! ! D35 D(3,4,11,16) 0.5217 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) 0.1517 -DE/DX = 0.0 ! ! D37 D(5,4,11,16) -178.7576 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.7314 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 128.9053 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -178.9784 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) 0.6584 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) 60.6176 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) -119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -52.8888 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) 61.9326 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) -168.5741 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) -53.7527 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) 68.4551 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) -176.7235 -DE/DX = 0.0 ! ! D50 D(5,17,19,2) -3.554 -DE/DX = 0.0 ! ! D51 D(18,17,19,2) 107.835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464006 1.975271 0.600835 2 6 0 -0.680643 1.242433 -0.706697 3 6 0 -1.430814 -0.056571 -0.422688 4 6 0 -0.800646 -0.846452 0.664651 5 6 0 0.427068 -0.171459 1.227549 6 6 0 0.122593 1.250156 1.566657 7 1 0 -2.949617 0.191240 -1.896420 8 1 0 -0.759472 3.010772 0.676025 9 1 0 -1.123398 1.858039 -1.515125 10 6 0 -2.523780 -0.405544 -1.101951 11 6 0 -1.238427 -2.028070 1.106428 12 1 0 0.892510 -0.739889 2.052272 13 1 0 0.378538 1.615232 2.553675 14 1 0 -0.756252 -2.587690 1.894146 15 1 0 -3.069339 -1.322473 -0.921911 16 1 0 -2.103791 -2.531986 0.700125 17 16 0 1.604249 -0.075511 -0.234006 18 8 0 1.719108 -1.420516 -0.779287 19 8 0 0.627314 0.909613 -1.220200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514471 0.000000 3 C 2.471983 1.526705 0.000000 4 C 2.842450 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842200 2.462062 1.492879 7 H 3.949343 2.769240 2.130742 3.500566 4.614405 8 H 1.079452 2.246142 3.326630 3.857461 3.440734 9 H 2.219421 1.108404 2.225681 3.488533 3.747675 10 C 3.579166 2.503839 1.333325 2.506885 3.766812 11 C 4.108782 3.780838 2.502402 1.335305 2.497108 12 H 3.364357 3.743837 3.462684 2.191717 1.104499 13 H 2.157103 3.448313 3.863601 3.319454 2.225585 14 H 4.751702 4.630329 3.497044 2.132027 2.771781 15 H 4.470081 3.511542 2.129905 2.809046 4.262613 16 H 4.797303 4.272088 2.800230 2.130838 3.500787 17 S 3.029909 2.679766 3.040981 2.680570 1.879123 18 O 4.266391 3.585439 3.451017 2.960349 2.693863 19 O 2.375452 1.444024 2.409445 2.945419 2.683335 6 7 8 9 10 6 C 0.000000 7 H 4.748966 0.000000 8 H 2.161257 4.400451 0.000000 9 H 3.379260 2.501735 2.502474 0.000000 10 C 4.106836 1.081050 4.236178 2.693621 0.000000 11 C 3.579239 4.107384 5.079821 4.689095 3.026823 12 H 2.188349 5.587585 4.323258 4.851745 4.661753 13 H 1.083048 5.736524 2.601570 4.343950 5.086313 14 H 3.950782 5.186684 5.729451 5.614484 4.106399 15 H 4.795812 1.804253 5.163903 3.775479 1.082038 16 H 4.473506 3.856608 5.703503 5.014063 2.818798 17 S 2.682366 4.855149 3.992553 3.580494 4.231179 18 O 3.896768 5.063866 5.281819 4.401161 4.374515 19 O 2.852592 3.710494 3.151779 2.012830 3.416579 11 12 13 14 15 11 C 0.000000 12 H 2.663630 0.000000 13 H 4.240607 2.462146 0.000000 14 H 1.079892 2.481489 4.403099 0.000000 15 H 2.822103 4.988127 5.709436 3.857632 0.000000 16 H 1.080679 3.744026 5.176584 1.801291 2.241920 17 S 3.700008 2.484963 3.483123 4.051178 4.885750 18 O 3.559783 3.027250 4.703353 3.825826 4.791574 19 O 4.186188 3.674269 3.847326 4.883086 4.328559 16 17 18 19 16 H 0.000000 17 S 4.544935 0.000000 18 O 4.247185 1.455872 0.000000 19 O 4.794912 1.702189 2.610732 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139616 -1.910895 0.862732 2 6 0 0.459720 -1.404292 -0.528134 3 6 0 1.376085 -0.189022 -0.408880 4 6 0 0.851958 0.822207 0.542980 5 6 0 -0.458297 0.401429 1.164211 6 6 0 -0.349391 -0.986058 1.704309 7 1 0 2.855668 -0.840234 -1.796978 8 1 0 0.292877 -2.955437 1.087808 9 1 0 0.820061 -2.180527 -1.232530 10 6 0 2.509636 -0.086667 -1.103387 11 6 0 1.442158 1.985798 0.827167 12 1 0 -0.847544 1.136667 1.890730 13 1 0 -0.657327 -1.171670 2.725933 14 1 0 1.035343 2.709402 1.517866 15 1 0 3.172470 0.766163 -1.039052 16 1 0 2.369534 2.308657 0.375943 17 16 0 -1.629880 0.257548 -0.297909 18 8 0 -1.560084 1.515804 -1.026938 19 8 0 -0.788905 -0.976903 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201247 0.9691569 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 2 1PX -0.01779 0.01212 -0.01511 -0.06695 -0.02349 3 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 4 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 5 2 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 6 1PX -0.06395 0.04650 -0.18652 -0.03324 -0.13120 7 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 8 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 9 3 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 10 1PX -0.07431 0.05256 -0.06637 -0.10896 -0.06549 11 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 12 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 13 4 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 14 1PX -0.06396 -0.00081 -0.04195 -0.13481 -0.01802 15 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 16 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 17 5 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 18 1PX 0.00425 -0.07518 -0.09087 -0.02396 0.04847 19 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 20 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 21 6 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 22 1PX 0.01441 -0.03865 -0.01887 0.01313 -0.04371 23 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 24 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 25 7 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 26 8 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 27 9 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 28 10 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 29 1PX -0.03650 0.05631 0.05601 0.10653 0.06223 30 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 31 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 32 11 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 33 1PX -0.02933 0.01294 0.04949 -0.01612 -0.06917 34 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 35 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 36 12 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 37 13 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 38 14 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 39 15 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 40 16 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 41 17 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 42 1PX 0.16420 -0.03688 0.04444 0.00563 0.08425 43 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 44 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 45 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 46 1D+1 0.00534 -0.00455 -0.01422 0.01370 -0.00088 47 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 48 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 49 1D-2 -0.01166 0.00740 -0.01861 0.00313 -0.01021 50 18 O 1S 0.39643 0.50345 -0.06001 -0.05327 -0.24208 51 1PX 0.01756 -0.01562 0.00394 0.00010 0.02210 52 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 53 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 54 19 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 55 1PX 0.03878 -0.12743 0.06894 -0.07623 -0.07508 56 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 57 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 2 1PX 0.04530 -0.09330 0.03761 0.03840 0.04307 3 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 4 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 5 2 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 6 1PX -0.05508 -0.08621 0.09387 0.02394 -0.15169 7 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 8 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 9 3 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 10 1PX -0.15599 0.21682 -0.08148 0.10670 0.08205 11 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 12 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 13 4 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 14 1PX 0.10242 0.17584 0.08186 -0.05817 -0.15819 15 1PY 0.16715 0.16060 -0.08138 0.21384 -0.01250 16 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 17 5 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 18 1PX 0.09732 -0.02550 0.00985 -0.20744 0.15375 19 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 20 1PZ -0.00908 0.07609 -0.23582 -0.02913 -0.08231 21 6 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 22 1PX 0.06777 0.02324 0.07391 -0.05041 0.09734 23 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 24 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 25 7 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 26 8 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 27 9 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 28 10 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 29 1PX 0.02576 0.05545 -0.06129 0.11016 0.19201 30 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 31 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 32 11 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 33 1PX -0.01891 0.05853 0.02288 0.01657 -0.15203 34 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 35 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 36 12 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 37 13 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 38 14 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15581 39 15 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 40 16 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 41 17 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 42 1PX 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1.12114 29 1PX 1.03337 30 1PY 1.12303 31 1PZ 1.03425 32 11 C 1S 1.12038 33 1PX 1.10700 34 1PY 1.04192 35 1PZ 1.09081 36 12 H 1S 0.82108 37 13 H 1S 0.85033 38 14 H 1S 0.83919 39 15 H 1S 0.83930 40 16 H 1S 0.83723 41 17 S 1S 1.85370 42 1PX 1.03371 43 1PY 0.76810 44 1PZ 0.80303 45 1D 0 0.06488 46 1D+1 0.05177 47 1D-1 0.06994 48 1D+2 0.08304 49 1D-2 0.09435 50 18 O 1S 1.88300 51 1PX 1.73934 52 1PY 1.41170 53 1PZ 1.61867 54 19 O 1S 1.88038 55 1PX 1.42523 56 1PY 1.61762 57 1PZ 1.64917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912294 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095680 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 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0.000000 7 H 0.843083 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835805 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311786 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821077 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839187 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839298 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837229 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652713 19 O 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572395 Mulliken charges: 1 1 C -0.250173 2 C 0.156561 3 C -0.047123 4 C 0.087706 5 C -0.414659 6 C -0.095680 7 H 0.156917 8 H 0.164195 9 H 0.148924 10 C -0.311786 11 C -0.360114 12 H 0.178923 13 H 0.149671 14 H 0.160813 15 H 0.160702 16 H 0.162771 17 S 1.177460 18 O -0.652713 19 O -0.572395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085979 2 C 0.305485 3 C -0.047123 4 C 0.087706 5 C -0.235736 6 C 0.053991 10 C 0.005833 11 C -0.036530 17 S 1.177460 18 O -0.652713 19 O -0.572395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268332368D+02 E-N=-6.337255053075D+02 KE=-3.453672811483D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173107 -0.998784 2 O -1.112681 -0.981539 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781786 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455884 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250402 32 V 0.017882 -0.189957 33 V 0.034456 -0.194829 34 V 0.041621 -0.142668 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215747 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213126 45 V 0.202662 -0.185796 46 V 0.203841 -0.172920 47 V 0.204274 -0.195070 48 V 0.206949 -0.169116 49 V 0.209804 -0.164202 50 V 0.211839 -0.215106 51 V 0.213486 -0.223919 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672811483D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|XLT15|09-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.4640063586,1.975271312 8,0.6008349274|C,-0.6806427542,1.2424334987,-0.7066965764|C,-1.4308136 618,-0.0565707698,-0.4226882018|C,-0.8006460069,-0.8464519919,0.664650 7814|C,0.4270683438,-0.1714587363,1.2275485447|C,0.122592649,1.2501560 42,1.5666569652|H,-2.9496169658,0.1912404749,-1.8964200179|H,-0.759471 6402,3.0107724782,0.6760247524|H,-1.123397554,1.8580389757,-1.51512533 64|C,-2.5237797512,-0.4055441342,-1.1019511746|C,-1.2384269482,-2.0280 699589,1.1064279936|H,0.8925096105,-0.7398886381,2.0522720834|H,0.3785 379759,1.6152320828,2.5536745959|H,-0.7562520164,-2.5876896623,1.89414 63|H,-3.0693387332,-1.3224726677,-0.9219113594|H,-2.1037913027,-2.5319 855275,0.7001253901|S,1.6042492294,-0.0755107011,-0.2340062567|O,1.719 1080393,-1.4205160857,-0.77928672|O,0.6273138454,0.9096130085,-1.22019 96908||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.724e-00 9|RMSF=7.888e-006|Dipole=-0.4068653,0.7352341,1.279254|PG=C01 [X(C8H8O 2S1)]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 09:14:27 2018. 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\exo\xlt15exo2butaproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4640063586,1.9752713128,0.6008349274 C,0,-0.6806427542,1.2424334987,-0.7066965764 C,0,-1.4308136618,-0.0565707698,-0.4226882018 C,0,-0.8006460069,-0.8464519919,0.6646507814 C,0,0.4270683438,-0.1714587363,1.2275485447 C,0,0.122592649,1.250156042,1.5666569652 H,0,-2.9496169658,0.1912404749,-1.8964200179 H,0,-0.7594716402,3.0107724782,0.6760247524 H,0,-1.123397554,1.8580389757,-1.5151253364 C,0,-2.5237797512,-0.4055441342,-1.1019511746 C,0,-1.2384269482,-2.0280699589,1.1064279936 H,0,0.8925096105,-0.7398886381,2.0522720834 H,0,0.3785379759,1.6152320828,2.5536745959 H,0,-0.7562520164,-2.5876896623,1.8941463 H,0,-3.0693387332,-1.3224726677,-0.9219113594 H,0,-2.1037913027,-2.5319855275,0.7001253901 S,0,1.6042492294,-0.0755107011,-0.2340062567 O,0,1.7191080393,-1.4205160857,-0.77928672 O,0,0.6273138454,0.9096130085,-1.2201996908 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.444 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5099 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4929 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.8791 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.083 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.082 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7022 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9744 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0238 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.9837 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7476 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.714 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 106.7967 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.3285 calculate D2E/DX2 analytically ! ! A8 A(3,2,19) 108.3676 calculate D2E/DX2 analytically ! ! A9 A(9,2,19) 103.3239 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3607 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.0535 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.5855 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3586 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.0336 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.6045 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.1547 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.0138 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 104.0188 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.9799 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 104.8221 calculate D2E/DX2 analytically ! ! A21 A(12,5,17) 110.0632 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1033 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2231 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.6725 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5601 calculate D2E/DX2 analytically ! ! A26 A(3,10,15) 123.3897 calculate D2E/DX2 analytically ! ! A27 A(7,10,15) 113.0464 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.6087 calculate D2E/DX2 analytically ! ! A29 A(4,11,16) 123.4198 calculate D2E/DX2 analytically ! ! A30 A(14,11,16) 112.9636 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 107.0713 calculate D2E/DX2 analytically ! ! A32 A(5,17,19) 96.9288 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2815 calculate D2E/DX2 analytically ! ! A34 A(2,19,17) 116.5649 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 53.1872 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -177.3835 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) -63.5596 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -128.2675 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 1.1618 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,19) 114.9857 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 178.3099 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 179.4918 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -50.4235 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 129.7473 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 179.9341 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 0.105 calculate D2E/DX2 analytically ! ! D15 D(19,2,3,4) 65.3136 calculate D2E/DX2 analytically ! ! D16 D(19,2,3,10) -114.5156 calculate D2E/DX2 analytically ! ! D17 D(1,2,19,17) 59.7406 calculate D2E/DX2 analytically ! ! D18 D(3,2,19,17) -57.258 calculate D2E/DX2 analytically ! ! D19 D(9,2,19,17) -178.9076 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.1378 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.2057 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 179.9597 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 0.6162 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 0.4674 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,15) 179.7088 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.3382 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,15) -0.0969 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 50.0059 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 178.7807 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) -61.8645 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -130.6322 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) -1.8574 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,17) 117.4974 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) 179.4309 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,16) 0.5217 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) 0.1517 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,16) -178.7576 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -50.7314 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) 128.9053 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) -178.9784 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) 0.6584 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,1) 60.6176 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,13) -119.7456 calculate D2E/DX2 analytically ! ! D44 D(4,5,17,18) -52.8888 calculate D2E/DX2 analytically ! ! D45 D(4,5,17,19) 61.9326 calculate D2E/DX2 analytically ! ! D46 D(6,5,17,18) -168.5741 calculate D2E/DX2 analytically ! ! D47 D(6,5,17,19) -53.7527 calculate D2E/DX2 analytically ! ! D48 D(12,5,17,18) 68.4551 calculate D2E/DX2 analytically ! ! D49 D(12,5,17,19) -176.7235 calculate D2E/DX2 analytically ! ! D50 D(5,17,19,2) -3.554 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,2) 107.835 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464006 1.975271 0.600835 2 6 0 -0.680643 1.242433 -0.706697 3 6 0 -1.430814 -0.056571 -0.422688 4 6 0 -0.800646 -0.846452 0.664651 5 6 0 0.427068 -0.171459 1.227549 6 6 0 0.122593 1.250156 1.566657 7 1 0 -2.949617 0.191240 -1.896420 8 1 0 -0.759472 3.010772 0.676025 9 1 0 -1.123398 1.858039 -1.515125 10 6 0 -2.523780 -0.405544 -1.101951 11 6 0 -1.238427 -2.028070 1.106428 12 1 0 0.892510 -0.739889 2.052272 13 1 0 0.378538 1.615232 2.553675 14 1 0 -0.756252 -2.587690 1.894146 15 1 0 -3.069339 -1.322473 -0.921911 16 1 0 -2.103791 -2.531986 0.700125 17 16 0 1.604249 -0.075511 -0.234006 18 8 0 1.719108 -1.420516 -0.779287 19 8 0 0.627314 0.909613 -1.220200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514471 0.000000 3 C 2.471983 1.526705 0.000000 4 C 2.842450 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842200 2.462062 1.492879 7 H 3.949343 2.769240 2.130742 3.500566 4.614405 8 H 1.079452 2.246142 3.326630 3.857461 3.440734 9 H 2.219421 1.108404 2.225681 3.488533 3.747675 10 C 3.579166 2.503839 1.333325 2.506885 3.766812 11 C 4.108782 3.780838 2.502402 1.335305 2.497108 12 H 3.364357 3.743837 3.462684 2.191717 1.104499 13 H 2.157103 3.448313 3.863601 3.319454 2.225585 14 H 4.751702 4.630329 3.497044 2.132027 2.771781 15 H 4.470081 3.511542 2.129905 2.809046 4.262613 16 H 4.797303 4.272088 2.800230 2.130838 3.500787 17 S 3.029909 2.679766 3.040981 2.680570 1.879123 18 O 4.266391 3.585439 3.451017 2.960349 2.693863 19 O 2.375452 1.444024 2.409445 2.945419 2.683335 6 7 8 9 10 6 C 0.000000 7 H 4.748966 0.000000 8 H 2.161257 4.400451 0.000000 9 H 3.379260 2.501735 2.502474 0.000000 10 C 4.106836 1.081050 4.236178 2.693621 0.000000 11 C 3.579239 4.107384 5.079821 4.689095 3.026823 12 H 2.188349 5.587585 4.323258 4.851745 4.661753 13 H 1.083048 5.736524 2.601570 4.343950 5.086313 14 H 3.950782 5.186684 5.729451 5.614484 4.106399 15 H 4.795812 1.804253 5.163903 3.775479 1.082038 16 H 4.473506 3.856608 5.703503 5.014063 2.818798 17 S 2.682366 4.855149 3.992553 3.580494 4.231179 18 O 3.896768 5.063866 5.281819 4.401161 4.374515 19 O 2.852592 3.710494 3.151779 2.012830 3.416579 11 12 13 14 15 11 C 0.000000 12 H 2.663630 0.000000 13 H 4.240607 2.462146 0.000000 14 H 1.079892 2.481489 4.403099 0.000000 15 H 2.822103 4.988127 5.709436 3.857632 0.000000 16 H 1.080679 3.744026 5.176584 1.801291 2.241920 17 S 3.700008 2.484963 3.483123 4.051178 4.885750 18 O 3.559783 3.027250 4.703353 3.825826 4.791574 19 O 4.186188 3.674269 3.847326 4.883086 4.328559 16 17 18 19 16 H 0.000000 17 S 4.544935 0.000000 18 O 4.247185 1.455872 0.000000 19 O 4.794912 1.702189 2.610732 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139616 -1.910895 0.862732 2 6 0 0.459720 -1.404292 -0.528134 3 6 0 1.376085 -0.189022 -0.408880 4 6 0 0.851958 0.822207 0.542980 5 6 0 -0.458297 0.401429 1.164211 6 6 0 -0.349391 -0.986058 1.704309 7 1 0 2.855668 -0.840234 -1.796978 8 1 0 0.292877 -2.955437 1.087808 9 1 0 0.820061 -2.180527 -1.232530 10 6 0 2.509636 -0.086667 -1.103387 11 6 0 1.442158 1.985798 0.827167 12 1 0 -0.847544 1.136667 1.890730 13 1 0 -0.657327 -1.171670 2.725933 14 1 0 1.035343 2.709402 1.517866 15 1 0 3.172470 0.766163 -1.039052 16 1 0 2.369534 2.308657 0.375943 17 16 0 -1.629880 0.257548 -0.297909 18 8 0 -1.560084 1.515804 -1.026938 19 8 0 -0.788905 -0.976903 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572622 1.1201247 0.9691569 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.263835840957 -3.611068045769 1.630326614742 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 0.868744544552 -2.653727846672 -0.998029401760 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.600424184736 -0.357199727889 -0.772670576245 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 1.609967987920 1.553746714535 1.026082718495 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 -0.866056372623 0.758591763517 2.200039847943 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 -0.660252914543 -1.863379970654 3.220677154672 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 5.396430075562 -1.587812549456 -3.395796489203 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 0.553456906902 -5.584966162361 2.055658763069 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 1.549691247896 -4.120598633380 -2.329143772018 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 4.742525098734 -0.163776280237 -2.085100048538 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 2.725282950266 3.752613787828 1.563119592171 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 -1.601626524346 2.147989372728 3.572961444593 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.242168548438 -2.214134623722 5.151266974617 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 1.956514285256 5.120028461700 2.868351321503 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.995100142210 1.447838556167 -1.963524309213 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 4.477769510263 4.362730097917 0.710428597761 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.080026932357 0.486695186143 -0.562966759899 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -2.948131114058 2.864454255107 -1.940632025018 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -1.490814398139 -1.846079238335 -2.105544197684 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268332368 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\exo\xlt15exo2butaproduct.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) = -0.323588811628E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 2 1PX -0.01779 0.01212 -0.01511 -0.06695 -0.02349 3 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 4 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 5 2 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 6 1PX -0.06395 0.04650 -0.18652 -0.03324 -0.13120 7 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 8 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 9 3 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 10 1PX -0.07431 0.05256 -0.06637 -0.10896 -0.06549 11 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 12 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 13 4 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 14 1PX -0.06396 -0.00081 -0.04195 -0.13481 -0.01802 15 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 16 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 17 5 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 18 1PX 0.00425 -0.07518 -0.09087 -0.02396 0.04847 19 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 20 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 21 6 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 22 1PX 0.01441 -0.03865 -0.01887 0.01313 -0.04371 23 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 24 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 25 7 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 26 8 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 27 9 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 28 10 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 29 1PX -0.03650 0.05631 0.05601 0.10653 0.06223 30 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 31 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 32 11 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 33 1PX -0.02933 0.01294 0.04949 -0.01612 -0.06917 34 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 35 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 36 12 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 37 13 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 38 14 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 39 15 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 40 16 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 41 17 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 42 1PX 0.16420 -0.03688 0.04444 0.00563 0.08425 43 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 44 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 45 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 46 1D+1 0.00534 -0.00455 -0.01422 0.01370 -0.00088 47 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 48 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 49 1D-2 -0.01166 0.00740 -0.01861 0.00313 -0.01021 50 18 O 1S 0.39643 0.50345 -0.06001 -0.05327 -0.24208 51 1PX 0.01756 -0.01562 0.00394 0.00010 0.02210 52 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 53 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 54 19 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 55 1PX 0.03878 -0.12743 0.06894 -0.07623 -0.07508 56 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 57 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 2 1PX 0.04530 -0.09330 0.03761 0.03840 0.04307 3 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 4 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 5 2 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 6 1PX -0.05508 -0.08621 0.09387 0.02394 -0.15169 7 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 8 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 9 3 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 10 1PX -0.15599 0.21682 -0.08148 0.10670 0.08205 11 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 12 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 13 4 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 14 1PX 0.10242 0.17584 0.08186 -0.05817 -0.15819 15 1PY 0.16715 0.16060 -0.08138 0.21384 -0.01250 16 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 17 5 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 18 1PX 0.09732 -0.02550 0.00985 -0.20744 0.15375 19 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 20 1PZ -0.00908 0.07609 -0.23582 -0.02913 -0.08231 21 6 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 22 1PX 0.06777 0.02324 0.07391 -0.05041 0.09734 23 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 24 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 25 7 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 26 8 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 27 9 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 28 10 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 29 1PX 0.02576 0.05545 -0.06129 0.11016 0.19201 30 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 31 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 32 11 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 33 1PX -0.01891 0.05853 0.02288 0.01657 -0.15203 34 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 35 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 36 12 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 37 13 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 38 14 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15581 39 15 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 40 16 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 41 17 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 42 1PX 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1.12114 29 1PX 1.03337 30 1PY 1.12303 31 1PZ 1.03425 32 11 C 1S 1.12038 33 1PX 1.10700 34 1PY 1.04192 35 1PZ 1.09081 36 12 H 1S 0.82108 37 13 H 1S 0.85033 38 14 H 1S 0.83919 39 15 H 1S 0.83930 40 16 H 1S 0.83723 41 17 S 1S 1.85370 42 1PX 1.03371 43 1PY 0.76810 44 1PZ 0.80303 45 1D 0 0.06488 46 1D+1 0.05177 47 1D-1 0.06994 48 1D+2 0.08304 49 1D-2 0.09435 50 18 O 1S 1.88300 51 1PX 1.73934 52 1PY 1.41170 53 1PZ 1.61867 54 19 O 1S 1.88038 55 1PX 1.42523 56 1PY 1.61762 57 1PZ 1.64917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912294 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095680 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.843083 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835805 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311786 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821077 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839187 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839298 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837229 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652713 19 O 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572395 Mulliken charges: 1 1 C -0.250173 2 C 0.156561 3 C -0.047123 4 C 0.087706 5 C -0.414659 6 C -0.095680 7 H 0.156917 8 H 0.164195 9 H 0.148924 10 C -0.311786 11 C -0.360114 12 H 0.178923 13 H 0.149671 14 H 0.160813 15 H 0.160702 16 H 0.162771 17 S 1.177460 18 O -0.652713 19 O -0.572395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085979 2 C 0.305485 3 C -0.047123 4 C 0.087706 5 C -0.235736 6 C 0.053991 10 C 0.005833 11 C -0.036530 17 S 1.177460 18 O -0.652713 19 O -0.572395 APT charges: 1 1 C -0.365460 2 C 0.368577 3 C -0.046814 4 C 0.177798 5 C -0.547229 6 C -0.051667 7 H 0.202104 8 H 0.202666 9 H 0.104675 10 C -0.393365 11 C -0.468797 12 H 0.170822 13 H 0.173206 14 H 0.205941 15 H 0.170109 16 H 0.175469 17 S 1.409616 18 O -0.714674 19 O -0.772970 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162794 2 C 0.473252 3 C -0.046814 4 C 0.177798 5 C -0.376408 6 C 0.121539 10 C -0.021153 11 C -0.087387 17 S 1.409616 18 O -0.714674 19 O -0.772970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268332368D+02 E-N=-6.337255053513D+02 KE=-3.453672811682D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173107 -0.998784 2 O -1.112681 -0.981539 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781786 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455884 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250402 32 V 0.017882 -0.189957 33 V 0.034456 -0.194829 34 V 0.041621 -0.142668 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215747 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213126 45 V 0.202662 -0.185796 46 V 0.203841 -0.172920 47 V 0.204274 -0.195070 48 V 0.206949 -0.169116 49 V 0.209804 -0.164202 50 V 0.211839 -0.215106 51 V 0.213486 -0.223919 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672811682D+01 Exact polarizability: 89.173 -7.483 110.076 -9.825 12.792 79.807 Approx polarizability: 63.263 -7.822 92.942 -9.998 9.843 63.872 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 --- -1.5178 -0.7602 -0.0920 0.1473 0.2625 0.7306 Low frequencies --- 55.6703 111.0945 177.5277 Diagonal vibrational polarizability: 31.2514489 11.5906516 24.4037209 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 -- 55.6703 111.0944 177.5277 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 2 6 -0.01 0.02 -0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 3 6 0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 4 6 -0.01 0.01 -0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 5 6 0.04 -0.02 0.00 0.02 0.11 -0.09 -0.01 0.01 -0.02 6 6 0.03 -0.04 -0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 7 1 0.24 -0.21 0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 8 1 -0.04 -0.04 -0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 9 1 -0.04 0.03 -0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 10 6 0.19 -0.16 0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 11 6 -0.11 0.10 -0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 12 1 0.07 -0.04 0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 13 1 0.06 -0.06 -0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 14 1 -0.16 0.15 -0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 15 1 0.26 -0.23 0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 16 1 -0.16 0.14 -0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 17 16 -0.02 0.00 0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 18 8 -0.12 0.05 0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 19 8 0.02 0.09 -0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 4 5 6 A A A Frequencies -- 226.3985 293.3062 302.7520 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5740 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.06 0.10 0.20 -0.10 0.07 0.02 -0.05 0.00 2 6 0.02 -0.04 0.02 0.06 -0.05 0.07 0.05 -0.03 0.01 3 6 -0.04 0.00 -0.08 0.10 -0.08 0.04 0.03 -0.03 -0.01 4 6 -0.09 0.00 -0.11 0.03 -0.10 0.04 0.00 -0.05 0.00 5 6 -0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 -0.01 -0.01 6 6 0.10 0.08 0.02 0.02 -0.12 -0.01 -0.13 -0.06 -0.07 7 1 0.10 -0.15 0.14 -0.14 -0.16 -0.15 0.27 0.37 0.03 8 1 0.46 0.13 0.23 0.40 -0.06 0.11 0.01 -0.05 0.01 9 1 -0.01 -0.07 0.04 -0.07 -0.02 -0.03 0.01 -0.01 -0.03 10 6 0.04 -0.09 0.04 0.00 -0.12 -0.12 0.06 0.22 0.09 11 6 -0.01 -0.08 0.09 -0.18 -0.01 0.07 0.13 -0.08 -0.15 12 1 -0.17 0.03 -0.20 0.05 -0.16 0.08 0.05 -0.02 0.03 13 1 0.21 0.15 0.07 -0.03 -0.12 -0.03 -0.32 -0.10 -0.13 14 1 -0.02 -0.13 0.13 -0.38 -0.08 0.04 0.28 0.04 -0.20 15 1 0.05 -0.10 0.03 0.04 -0.14 -0.26 -0.10 0.35 0.25 16 1 0.06 -0.11 0.21 -0.20 0.16 0.16 0.14 -0.24 -0.26 17 16 -0.04 -0.02 -0.19 0.02 0.19 -0.03 -0.01 0.05 -0.01 18 8 -0.01 0.27 0.31 -0.24 0.09 -0.22 -0.07 0.05 -0.01 19 8 -0.07 -0.15 0.07 0.04 0.08 0.17 -0.06 -0.09 0.15 7 8 9 A A A Frequencies -- 345.4410 363.7085 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0481 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 -0.16 -0.11 -0.10 0.13 0.00 -0.02 2 6 -0.09 -0.06 0.01 -0.05 -0.03 -0.03 0.03 0.08 0.00 3 6 -0.09 -0.08 0.07 -0.11 0.06 0.06 -0.05 0.11 0.10 4 6 -0.07 -0.05 0.05 0.11 0.13 0.11 -0.05 0.08 0.13 5 6 -0.04 -0.04 0.06 0.17 0.01 0.06 -0.06 -0.02 0.06 6 6 0.23 0.00 0.13 0.13 -0.02 -0.02 -0.06 -0.08 -0.05 7 1 0.02 0.21 0.05 -0.17 -0.01 0.03 -0.35 -0.25 0.01 8 1 0.13 -0.01 0.07 -0.51 -0.18 -0.21 0.30 0.02 -0.03 9 1 -0.09 -0.07 0.02 0.11 0.05 -0.03 0.09 0.14 -0.04 10 6 -0.09 0.10 0.10 -0.10 -0.02 0.08 -0.10 -0.12 0.00 11 6 0.05 -0.08 -0.09 0.02 0.19 0.07 0.14 0.05 -0.08 12 1 -0.11 -0.06 0.04 0.03 -0.06 0.04 -0.13 -0.10 0.09 13 1 0.60 0.06 0.26 0.20 -0.02 0.01 -0.18 -0.18 -0.10 14 1 0.19 0.03 -0.14 0.01 0.11 0.15 0.37 0.22 -0.13 15 1 -0.20 0.18 0.20 0.00 -0.10 0.14 0.10 -0.27 -0.14 16 1 0.06 -0.24 -0.19 -0.06 0.32 0.00 0.13 -0.20 -0.27 17 16 0.01 0.03 -0.05 0.19 0.01 -0.10 -0.02 -0.02 -0.03 18 8 -0.04 0.02 -0.07 -0.19 0.07 -0.02 0.00 0.00 0.00 19 8 0.04 0.10 -0.13 -0.16 -0.26 0.04 0.02 0.01 0.00 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2415 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1991 7.9504 10.0214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.11 0.17 0.02 -0.09 0.08 0.03 2 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 3 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 4 6 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 5 6 0.02 0.00 -0.08 -0.01 0.05 0.05 0.04 -0.10 0.14 6 6 0.09 0.03 -0.02 -0.12 0.05 0.02 0.00 -0.05 0.21 7 1 -0.23 0.23 -0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 8 1 -0.11 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 9 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 10 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 11 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 12 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 13 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 14 1 -0.28 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 15 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 16 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 17 16 -0.13 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 18 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 19 8 -0.07 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 13 14 15 A A A Frequencies -- 562.0278 614.5656 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0200 6.2738 5.1198 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.11 0.00 0.03 -0.07 0.02 0.06 -0.02 2 6 -0.10 -0.04 0.06 0.06 -0.06 -0.05 -0.02 0.03 -0.03 3 6 -0.05 -0.03 -0.02 0.01 -0.07 0.07 0.05 -0.03 0.04 4 6 0.15 0.05 0.00 0.00 -0.05 0.06 0.03 -0.03 0.05 5 6 0.14 -0.06 -0.07 -0.04 0.10 0.02 0.02 0.00 0.04 6 6 -0.06 -0.06 0.00 0.04 0.09 -0.10 -0.02 0.00 0.02 7 1 0.12 0.08 0.07 -0.03 -0.01 0.01 0.34 -0.29 0.47 8 1 0.32 -0.02 0.19 -0.08 0.04 0.01 0.11 0.07 -0.03 9 1 -0.13 -0.06 0.07 0.01 -0.02 -0.12 -0.05 0.04 -0.05 10 6 -0.03 0.02 0.04 -0.04 -0.01 0.01 0.01 0.00 -0.01 11 6 0.06 0.12 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.00 12 1 0.14 -0.04 -0.08 -0.06 0.10 0.00 0.00 0.02 0.02 13 1 -0.24 0.02 -0.04 0.12 0.05 -0.08 -0.02 -0.05 0.01 14 1 0.16 -0.16 0.39 0.28 -0.29 0.45 -0.07 0.05 -0.10 15 1 -0.14 0.11 0.10 -0.09 0.03 -0.05 -0.34 0.32 -0.54 16 1 -0.21 0.48 -0.25 -0.38 0.27 -0.52 0.02 -0.02 0.04 17 16 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 18 8 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 19 8 -0.02 0.05 -0.09 0.03 0.02 0.07 -0.06 -0.01 -0.03 16 17 18 A A A Frequencies -- 630.4325 698.0357 751.3024 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5105 1.0141 1.5960 IR Inten -- 59.8103 47.3913 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 2 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 3 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 0.21 -0.17 0.27 4 6 0.00 0.02 -0.07 0.03 -0.02 -0.01 -0.18 0.17 -0.28 5 6 0.07 0.04 0.06 0.15 0.10 0.28 0.05 0.01 0.15 6 6 -0.02 0.02 -0.05 0.04 0.03 0.00 -0.01 -0.04 0.06 7 1 0.05 0.09 -0.01 0.04 0.03 0.02 -0.20 0.22 -0.37 8 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 9 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 10 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 11 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 12 1 0.04 0.06 -0.01 0.30 0.07 0.34 0.16 -0.04 0.23 13 1 -0.25 -0.07 -0.13 -0.35 -0.26 -0.16 -0.25 -0.22 -0.05 14 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 15 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 0.02 0.01 -0.02 16 1 0.16 -0.04 0.33 0.14 -0.01 0.32 0.03 0.02 0.07 17 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 0.01 -0.01 -0.02 18 8 0.00 -0.09 0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 19 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 -0.09 -0.03 -0.07 19 20 21 A A A Frequencies -- 821.3055 837.5968 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 2 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 3 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 4 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 5 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 6 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 7 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 8 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 9 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 10 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 -0.05 0.03 0.06 11 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 12 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 13 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 14 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 15 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 16 1 0.04 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 17 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 22 23 24 A A A Frequencies -- 932.0451 948.8258 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8300 3.1970 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 2 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 3 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 4 6 0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 5 6 -0.08 0.05 0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 6 6 -0.01 -0.02 -0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 7 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 8 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 9 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 10 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 11 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 12 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 13 1 0.18 -0.05 0.01 0.13 -0.10 0.05 0.63 0.19 0.23 14 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 15 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 16 1 0.01 0.18 0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 17 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 25 26 27 A A A Frequencies -- 1029.6130 1035.9540 1042.0023 Red. masses -- 1.3837 3.1412 1.4158 Frc consts -- 0.8642 1.9862 0.9057 IR Inten -- 15.1398 66.3631 132.8092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 -0.01 -0.02 0.01 2 6 0.03 -0.01 0.01 0.29 -0.08 0.07 0.06 -0.01 -0.01 3 6 0.01 -0.01 0.02 -0.03 0.06 -0.01 0.02 -0.01 0.04 4 6 -0.03 0.03 -0.04 -0.02 0.00 0.02 0.00 -0.01 0.01 5 6 -0.01 -0.01 -0.01 0.04 -0.06 0.01 0.01 -0.01 0.01 6 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.00 0.01 7 1 0.10 -0.07 0.13 -0.01 0.26 -0.33 0.37 -0.26 0.45 8 1 0.01 0.01 0.04 0.08 0.11 0.44 0.01 0.01 0.12 9 1 0.03 0.01 0.00 0.45 0.13 -0.01 0.10 0.11 -0.11 10 6 -0.03 0.02 -0.04 0.02 -0.10 0.04 -0.08 0.05 -0.12 11 6 0.09 -0.07 0.12 0.01 -0.02 -0.03 -0.02 0.02 -0.04 12 1 0.05 -0.04 0.06 -0.15 -0.06 -0.09 -0.06 0.03 -0.06 13 1 -0.01 0.00 0.00 0.09 0.04 0.03 0.02 0.05 0.03 14 1 -0.34 0.28 -0.50 -0.09 -0.10 0.02 0.08 -0.11 0.15 15 1 0.08 -0.08 0.15 -0.32 0.20 -0.06 0.28 -0.27 0.52 16 1 -0.34 0.30 -0.49 0.03 0.05 0.08 0.10 -0.07 0.16 17 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.20 0.08 -0.08 -0.04 0.01 -0.02 28 29 30 A A A Frequencies -- 1060.8692 1074.0076 1091.9268 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3827 IR Inten -- 9.5107 138.7828 118.8286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 2 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 3 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 4 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 5 6 -0.01 -0.09 -0.03 -0.02 -0.06 -0.02 0.06 0.06 0.04 6 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 7 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 8 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.20 9 1 -0.02 -0.44 0.60 0.10 0.26 -0.33 0.11 0.02 0.03 10 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 11 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 12 1 0.05 -0.35 0.27 0.24 -0.34 0.42 -0.45 0.43 -0.64 13 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 14 1 0.02 -0.03 0.04 -0.10 -0.09 0.00 -0.01 0.08 -0.08 15 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 16 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 18 8 0.00 -0.10 0.05 -0.01 -0.17 0.10 0.00 -0.15 0.09 19 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1118.4908 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4604 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3554 3.5693 6.1182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 2 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 3 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 4 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 5 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 6 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 7 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.08 0.05 8 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 9 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 10 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 11 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 12 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 13 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 14 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 15 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 16 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 17 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1198.6420 1225.2982 1258.0410 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4607 13.9249 41.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 2 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 3 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 4 6 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 5 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 6 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 7 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 8 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 9 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 10 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 11 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 12 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 13 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 14 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 15 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 16 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1311.3355 1312.7009 1330.4695 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4337 0.2459 18.1644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 2 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 -0.02 -0.02 0.01 3 6 0.00 0.00 0.00 0.06 0.20 0.08 0.04 0.02 -0.01 4 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 -0.04 -0.03 0.01 5 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 0.03 0.03 -0.02 6 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 7 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 -0.38 -0.29 0.08 8 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 -0.01 0.00 0.00 9 1 0.04 -0.01 -0.02 -0.14 -0.15 0.02 0.06 0.04 -0.02 10 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.03 11 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.05 -0.01 12 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 -0.05 -0.07 0.04 13 1 0.18 -0.60 -0.12 -0.05 0.11 0.00 0.01 -0.03 0.00 14 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 0.39 0.27 -0.10 15 1 0.01 -0.02 -0.03 -0.37 0.26 0.41 -0.28 0.23 0.33 16 1 0.00 0.15 0.10 0.03 -0.42 -0.26 -0.05 0.43 0.28 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8160 1736.9563 1790.8906 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4267 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.21 0.37 0.40 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.02 0.00 -0.01 3 6 -0.01 0.09 0.07 0.00 0.01 0.00 -0.25 -0.07 0.12 4 6 0.07 -0.06 -0.08 0.00 -0.01 -0.01 0.29 0.54 0.12 5 6 -0.01 0.02 0.01 -0.02 0.03 0.03 -0.04 -0.03 0.01 6 6 0.00 -0.01 0.01 0.21 -0.44 -0.33 0.00 -0.02 0.00 7 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 8 1 0.00 0.00 0.00 -0.03 0.30 -0.12 0.00 0.01 0.00 9 1 -0.13 -0.10 0.03 0.02 0.16 -0.15 -0.02 -0.04 -0.01 10 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 11 6 -0.05 -0.06 0.00 0.00 0.01 0.00 -0.23 -0.44 -0.11 12 1 -0.14 -0.11 0.06 0.03 0.16 -0.17 0.09 0.07 -0.03 13 1 -0.02 0.04 0.01 0.06 0.11 -0.29 0.00 0.01 0.01 14 1 0.44 0.30 -0.12 0.00 0.01 0.00 0.11 -0.18 -0.18 15 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 16 1 -0.05 0.32 0.22 0.00 -0.01 0.00 -0.23 -0.07 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4506 2705.5047 2720.2203 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5809 39.9291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 8 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 9 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 10 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 12 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 13 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 14 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 15 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 16 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8729 75.9151 100.4167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 7 1 -0.25 0.43 0.43 -0.05 0.08 0.08 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 9 1 -0.03 0.07 0.06 -0.01 0.02 0.01 0.00 0.01 0.01 10 6 -0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 -0.06 0.02 0.05 0.00 0.00 0.00 12 1 -0.03 0.06 0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 13 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 14 1 -0.03 0.07 0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 15 1 0.47 0.54 0.01 0.08 0.09 0.00 0.00 0.00 0.00 16 1 -0.11 -0.04 0.05 0.60 0.25 -0.27 -0.02 -0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0167 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4945 169.4839 124.1995 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.05 -0.05 -0.21 0.46 0.42 0.10 -0.22 -0.20 8 1 -0.13 0.85 -0.17 -0.01 0.06 -0.01 0.01 -0.07 0.01 9 1 -0.02 0.04 0.04 -0.01 0.02 0.02 0.01 -0.01 -0.01 10 6 -0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.05 -0.01 12 1 0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 0.03 0.03 13 1 0.13 0.07 -0.42 0.01 0.00 -0.03 -0.02 -0.01 0.05 14 1 -0.01 0.02 0.02 -0.12 0.22 0.21 -0.24 0.44 0.42 15 1 0.05 0.06 0.00 -0.37 -0.48 -0.04 0.19 0.24 0.02 16 1 0.03 0.01 -0.02 0.25 0.09 -0.12 0.52 0.18 -0.25 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.692421611.196701862.17649 X 0.99514 0.07499 -0.06379 Y -0.07168 0.99603 0.05282 Z 0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841794 -105.554631 Total V=0 0.104883D+17 16.020704 36.889033 Vib (Bot) 0.235172D-59 -59.628614 -137.299959 Vib (Bot) 1 0.371119D+01 0.569513 1.311353 Vib (Bot) 2 0.184315D+01 0.265561 0.611477 Vib (Bot) 3 0.113234D+01 0.053975 0.124283 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137741 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026644 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147755 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429947 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233883 5.143705 Vib (V=0) 1 0.424472D+01 0.627849 1.445676 Vib (V=0) 2 0.240977D+01 0.381975 0.879530 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001564 -0.000006421 -0.000008091 2 6 -0.000015847 0.000003795 0.000016872 3 6 -0.000002507 -0.000003412 0.000001021 4 6 -0.000008748 -0.000005734 -0.000013616 5 6 -0.000001930 0.000008638 0.000015918 6 6 0.000003662 -0.000006952 0.000001639 7 1 0.000000917 -0.000000003 -0.000000066 8 1 0.000000982 0.000003458 0.000001094 9 1 -0.000000796 0.000001392 -0.000002767 10 6 -0.000002602 0.000000406 0.000005136 11 6 0.000003935 0.000002379 -0.000001066 12 1 -0.000002400 0.000000548 0.000000818 13 1 -0.000000861 0.000000524 -0.000000485 14 1 -0.000001521 0.000001319 0.000001411 15 1 0.000003291 -0.000001196 -0.000002038 16 1 -0.000000730 0.000000684 0.000000273 17 16 0.000001264 0.000028093 -0.000014498 18 8 0.000002816 -0.000025851 -0.000002036 19 8 0.000019513 -0.000001667 0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028093 RMS 0.000007888 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024867 RMS 0.000003983 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014821 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R4 2.88506 0.00000 0.00000 -0.00001 -0.00001 2.88504 R5 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R6 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R8 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R9 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R10 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R11 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R12 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R13 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R16 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R20 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 A1 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A2 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A3 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A4 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A5 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A6 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A7 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A8 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A9 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A10 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A11 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A13 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A14 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A15 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A16 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A17 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A18 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A19 1.98932 0.00000 0.00000 0.00002 0.00002 1.98935 A20 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A21 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A22 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A23 2.18556 0.00000 0.00000 -0.00002 -0.00002 2.18553 A24 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A25 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A26 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A28 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A32 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A33 1.94223 0.00001 0.00000 0.00020 0.00020 1.94242 A34 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 D1 0.92829 0.00000 0.00000 -0.00007 -0.00007 0.92822 D2 -3.09593 0.00000 0.00000 0.00003 0.00003 -3.09590 D3 -1.10932 0.00000 0.00000 -0.00003 -0.00003 -1.10935 D4 -2.23869 0.00000 0.00000 -0.00013 -0.00013 -2.23882 D5 0.02028 0.00000 0.00000 -0.00002 -0.00002 0.02025 D6 2.00688 0.00000 0.00000 -0.00008 -0.00008 2.00680 D7 -0.03631 0.00000 0.00000 0.00001 0.00001 -0.03630 D8 3.11210 0.00000 0.00000 -0.00001 -0.00001 3.11209 D9 3.13272 0.00000 0.00000 0.00006 0.00006 3.13279 D10 -0.00206 0.00000 0.00000 0.00005 0.00005 -0.00201 D11 -0.88006 0.00000 0.00000 0.00016 0.00016 -0.87990 D12 2.26452 0.00000 0.00000 0.00021 0.00021 2.26472 D13 3.14044 0.00000 0.00000 0.00005 0.00005 3.14049 D14 0.00183 0.00000 0.00000 0.00010 0.00010 0.00193 D15 1.13994 0.00000 0.00000 0.00010 0.00010 1.14004 D16 -1.99867 0.00000 0.00000 0.00015 0.00015 -1.99852 D17 1.04267 0.00000 0.00000 0.00012 0.00012 1.04280 D18 -0.99934 0.00000 0.00000 0.00008 0.00008 -0.99926 D19 -3.12253 0.00000 0.00000 0.00011 0.00011 -3.12242 D20 0.00240 0.00000 0.00000 -0.00014 -0.00014 0.00227 D21 -3.12773 0.00000 0.00000 -0.00024 -0.00024 -3.12797 D22 3.14089 0.00000 0.00000 -0.00019 -0.00019 3.14070 D23 0.01075 0.00000 0.00000 -0.00030 -0.00030 0.01046 D24 0.00816 0.00000 0.00000 -0.00008 -0.00008 0.00808 D25 3.13651 0.00000 0.00000 -0.00016 -0.00016 3.13635 D26 -3.13004 0.00000 0.00000 -0.00002 -0.00002 -3.13007 D27 -0.00169 0.00000 0.00000 -0.00010 -0.00010 -0.00180 D28 0.87277 0.00000 0.00000 0.00005 0.00005 0.87282 D29 3.12031 0.00000 0.00000 0.00009 0.00009 3.12040 D30 -1.07974 0.00000 0.00000 0.00006 0.00006 -1.07968 D31 -2.27996 0.00000 0.00000 0.00015 0.00015 -2.27981 D32 -0.03242 0.00000 0.00000 0.00019 0.00019 -0.03223 D33 2.05072 0.00000 0.00000 0.00016 0.00016 2.05088 D34 3.13166 0.00000 0.00000 0.00011 0.00011 3.13177 D35 0.00911 0.00000 0.00000 0.00006 0.00006 0.00917 D36 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D37 -3.11991 0.00000 0.00000 -0.00005 -0.00005 -3.11996 D38 -0.88543 0.00000 0.00000 0.00004 0.00004 -0.88539 D39 2.24982 0.00000 0.00000 0.00005 0.00005 2.24987 D40 -3.12376 0.00000 0.00000 0.00001 0.00001 -3.12375 D41 0.01149 0.00000 0.00000 0.00003 0.00003 0.01152 D42 1.05798 0.00000 0.00000 -0.00003 -0.00003 1.05795 D43 -2.08996 0.00000 0.00000 -0.00001 -0.00001 -2.08997 D44 -0.92308 0.00000 0.00000 -0.00008 -0.00008 -0.92316 D45 1.08093 0.00000 0.00000 0.00009 0.00009 1.08102 D46 -2.94217 0.00000 0.00000 -0.00008 -0.00008 -2.94225 D47 -0.93816 0.00000 0.00000 0.00009 0.00009 -0.93807 D48 1.19477 0.00000 0.00000 -0.00012 -0.00012 1.19465 D49 -3.08441 0.00000 0.00000 0.00005 0.00005 -3.08435 D50 -0.06203 0.00000 0.00000 -0.00015 -0.00015 -0.06218 D51 1.88208 -0.00001 0.00000 -0.00024 -0.00024 1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.573836D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,19) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,13) 1.083 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0811 -DE/DX = 0.0 ! ! R16 R(10,15) 1.082 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9744 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0238 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7476 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.714 -DE/DX = 0.0 ! ! A6 A(1,2,19) 106.7967 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3285 -DE/DX = 0.0 ! ! A8 A(3,2,19) 108.3676 -DE/DX = 0.0 ! ! A9 A(9,2,19) 103.3239 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6045 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1547 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0138 -DE/DX = 0.0 ! ! A18 A(4,5,17) 104.0188 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9799 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.8221 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.0632 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6725 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5601 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.3897 -DE/DX = 0.0 ! ! A27 A(7,10,15) 113.0464 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6087 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.4198 -DE/DX = 0.0 ! ! A30 A(14,11,16) 112.9636 -DE/DX = 0.0 ! ! A31 A(5,17,18) 107.0713 -DE/DX = 0.0 ! ! A32 A(5,17,19) 96.9288 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2815 -DE/DX = 0.0 ! ! A34 A(2,19,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 53.1872 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -177.3835 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) -63.5596 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.2675 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 1.1618 -DE/DX = 0.0 ! ! D6 D(8,1,2,19) 114.9857 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 178.3099 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 179.4918 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.4235 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 129.7473 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 179.9341 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 0.105 -DE/DX = 0.0 ! ! D15 D(19,2,3,4) 65.3136 -DE/DX = 0.0 ! ! D16 D(19,2,3,10) -114.5156 -DE/DX = 0.0 ! ! D17 D(1,2,19,17) 59.7406 -DE/DX = 0.0 ! ! D18 D(3,2,19,17) -57.258 -DE/DX = 0.0 ! ! D19 D(9,2,19,17) -178.9076 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.1378 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.2057 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 179.9597 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 0.6162 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 0.4674 -DE/DX = 0.0 ! ! D25 D(2,3,10,15) 179.7088 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.3382 -DE/DX = 0.0 ! ! D27 D(4,3,10,15) -0.0969 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 50.0059 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 178.7807 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) -61.8645 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -130.6322 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -1.8574 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) 117.4974 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 179.4309 -DE/DX = 0.0 ! ! D35 D(3,4,11,16) 0.5217 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) 0.1517 -DE/DX = 0.0 ! ! D37 D(5,4,11,16) -178.7576 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.7314 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 128.9053 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -178.9784 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) 0.6584 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) 60.6176 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) -119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -52.8888 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) 61.9326 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) -168.5741 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) -53.7527 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) 68.4551 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) -176.7235 -DE/DX = 0.0 ! ! D50 D(5,17,19,2) -3.554 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 09:14:31 2018.