Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7196. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 D iels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -0.10735 -1.31917 1.57798 C -0.20086 0.04615 1.51532 C 1.05115 -1.33868 -0.53571 C 0.54446 -2.04122 0.52982 H -0.62177 -1.88382 2.35591 H 0.49746 -3.12543 0.52354 H 1.37433 -1.84445 -1.44694 H -0.78286 0.60353 2.25039 S -1.63256 0.02276 -0.44355 O -2.07316 1.36787 -0.5589 O -0.75984 -0.80526 -1.24838 C 1.43253 0.08871 -0.39107 C 0.73972 0.835 0.69258 C 2.36189 0.63025 -1.1917 H 2.69165 1.65683 -1.11526 H 2.85743 0.08462 -1.98175 C 0.95682 2.13504 0.94547 H 1.64487 2.74766 0.38178 H 0.45376 2.67944 1.73117 Add virtual bond connecting atoms O11 and C3 Dist= 3.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3699 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.43 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0907 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3732 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0911 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.0179 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4845 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0852 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4201 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4474 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.487 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3409 calculate D2E/DX2 analytically ! ! R15 R(13,17) 1.3421 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0809 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.08 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.0541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.104 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.4615 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.9895 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.9319 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.2329 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.3427 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 94.4813 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.7383 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 95.3592 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 116.805 calculate D2E/DX2 analytically ! ! A12 A(11,3,12) 90.6189 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.5953 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.2719 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.508 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 133.1375 calculate D2E/DX2 analytically ! ! A17 A(3,11,9) 119.733 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.7129 calculate D2E/DX2 analytically ! ! A19 A(3,12,14) 120.5444 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 123.7347 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.7438 calculate D2E/DX2 analytically ! ! A22 A(2,13,17) 121.0065 calculate D2E/DX2 analytically ! ! A23 A(12,13,17) 123.2366 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 123.5568 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 123.4019 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0412 calculate D2E/DX2 analytically ! ! A27 A(13,17,18) 123.6531 calculate D2E/DX2 analytically ! ! A28 A(13,17,19) 123.3618 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.9834 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 173.5797 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -22.4702 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 0.7688 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 164.7189 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.8606 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -171.9387 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 172.1385 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 1.0604 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 20.8787 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,17) -157.8494 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) -174.4422 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,17) 6.8297 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -167.5392 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 3.3306 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) -68.4817 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) 102.3881 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) 24.9128 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) -164.2174 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 62.4786 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,9) -175.4218 calculate D2E/DX2 analytically ! ! D21 D(12,3,11,9) -58.4228 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) -24.9083 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,14) 154.1061 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) 166.9989 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,14) -13.9867 calculate D2E/DX2 analytically ! ! D26 D(11,3,12,13) 70.6774 calculate D2E/DX2 analytically ! ! D27 D(11,3,12,14) -110.3082 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) 110.1601 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) 2.1536 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,17) -179.1497 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,2) -176.8257 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,17) 1.871 calculate D2E/DX2 analytically ! ! D33 D(3,12,14,15) -178.6331 calculate D2E/DX2 analytically ! ! D34 D(3,12,14,16) 1.4748 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,15) 0.299 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,16) -179.593 calculate D2E/DX2 analytically ! ! D37 D(2,13,17,18) 179.0511 calculate D2E/DX2 analytically ! ! D38 D(2,13,17,19) -1.4555 calculate D2E/DX2 analytically ! ! D39 D(12,13,17,18) 0.4208 calculate D2E/DX2 analytically ! ! D40 D(12,13,17,19) 179.9142 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107352 -1.319166 1.577981 2 6 0 -0.200864 0.046145 1.515321 3 6 0 1.051147 -1.338680 -0.535708 4 6 0 0.544459 -2.041221 0.529817 5 1 0 -0.621774 -1.883820 2.355905 6 1 0 0.497460 -3.125430 0.523540 7 1 0 1.374325 -1.844445 -1.446938 8 1 0 -0.782862 0.603526 2.250388 9 16 0 -1.632562 0.022760 -0.443547 10 8 0 -2.073159 1.367872 -0.558900 11 8 0 -0.759839 -0.805259 -1.248375 12 6 0 1.432530 0.088712 -0.391071 13 6 0 0.739722 0.835003 0.692581 14 6 0 2.361892 0.630252 -1.191704 15 1 0 2.691646 1.656830 -1.115263 16 1 0 2.857425 0.084618 -1.981745 17 6 0 0.956819 2.135045 0.945468 18 1 0 1.644869 2.747664 0.381777 19 1 0 0.453756 2.679438 1.731173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369943 0.000000 3 C 2.410432 2.773444 0.000000 4 C 1.429989 2.425659 1.373186 0.000000 5 H 1.090243 2.146744 3.384859 2.172435 0.000000 6 H 2.177208 3.395611 2.149663 1.085245 2.480291 7 H 3.409020 3.851043 1.091138 2.152895 4.295064 8 H 2.145971 1.090742 3.859804 3.422986 2.494789 9 S 2.865939 2.426411 3.010699 3.153867 3.534639 10 O 3.956113 3.091091 4.133673 4.433863 4.601750 11 O 2.945866 2.945396 2.017945 2.527996 3.764730 12 C 2.868889 2.510800 1.484527 2.484617 3.956883 13 C 2.478288 1.477802 2.516064 2.887436 3.465879 14 C 4.191486 3.773180 2.454603 3.661074 5.273362 15 H 4.893312 4.228580 3.464131 4.581733 5.963553 16 H 4.840678 4.645867 2.716513 4.022058 5.898710 17 C 3.669347 2.455293 3.777505 4.217109 4.542308 18 H 4.586969 3.462637 4.229952 4.915917 5.521367 19 H 4.040686 2.722012 4.651978 4.871971 4.729733 6 7 8 9 10 6 H 0.000000 7 H 2.508505 0.000000 8 H 4.304224 4.931150 0.000000 9 S 3.922162 3.678942 2.883846 0.000000 10 O 5.288622 4.795074 3.184524 1.420126 0.000000 11 O 3.178628 2.382014 3.771810 1.447415 2.631099 12 C 3.470098 2.203483 3.485728 3.066251 3.735542 13 C 3.971435 3.487077 2.190572 2.752863 3.124493 14 C 4.530267 2.676669 4.662423 4.109069 4.540287 15 H 5.510911 3.755565 4.950683 4.671206 4.805872 16 H 4.706410 2.491363 5.606416 4.746563 5.289791 17 C 5.297323 4.662002 2.659860 3.618840 3.468781 18 H 5.985806 4.950238 3.739373 4.341407 4.075835 19 H 5.929315 5.604762 2.471481 4.017470 3.653757 11 12 13 14 15 11 O 0.000000 12 C 2.518062 0.000000 13 C 2.950670 1.487022 0.000000 14 C 3.436438 1.340892 2.494772 0.000000 15 H 4.241739 2.137480 2.784548 1.080946 0.000000 16 H 3.796618 2.135553 3.492816 1.080479 1.802810 17 C 4.050339 2.490003 1.342085 2.967513 2.735859 18 H 4.589475 2.777122 2.138729 2.733752 2.127625 19 H 4.742745 3.489094 2.135975 4.047636 3.762456 16 17 18 19 16 H 0.000000 17 C 4.047855 0.000000 18 H 3.761428 1.080029 0.000000 19 H 5.128009 1.080171 1.801187 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 -0.107352 -1.319166 1.577981 2 6 0 -0.200864 0.046145 1.515321 3 6 0 1.051147 -1.338680 -0.535708 4 6 0 0.544460 -2.041221 0.529817 5 1 0 -0.621774 -1.883820 2.355905 6 1 0 0.497461 -3.125430 0.523540 7 1 0 1.374325 -1.844445 -1.446938 8 1 0 -0.782862 0.603526 2.250388 9 16 0 -1.632562 0.022760 -0.443547 10 8 0 -2.073159 1.367872 -0.558900 11 8 0 -0.759839 -0.805259 -1.248375 12 6 0 1.432530 0.088712 -0.391071 13 6 0 0.739722 0.835003 0.692581 14 6 0 2.361892 0.630253 -1.191704 15 1 0 2.691646 1.656831 -1.115263 16 1 0 2.857425 0.084619 -1.981745 17 6 0 0.956819 2.135045 0.945468 18 1 0 1.644869 2.747664 0.381777 19 1 0 0.453756 2.679438 1.731173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2920493 1.0778347 0.9231956 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.202865161501 -2.492862177439 2.981952040268 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 -0.379577686154 0.087201667646 2.863541800781 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.986380680217 -2.529737907530 -1.012341299825 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 1.028879359275 -3.857348163331 1.001209137918 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 H5 Shell 5 S 6 bf 17 - 17 -1.174981670258 -3.559903768530 4.452015352467 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 H6 Shell 6 S 6 bf 18 - 18 0.940064481690 -5.906206259787 0.989347326982 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 H7 Shell 7 S 6 bf 19 - 19 2.597098760761 -3.485495137543 -2.734316443894 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 20 - 20 -1.479394701594 1.140498915572 4.252617120103 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 S9 Shell 9 SPD 6 bf 21 - 29 -3.085094803369 0.043009945414 -0.838182249692 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 O10 Shell 10 SP 6 bf 30 - 33 -3.917702916130 2.584903096797 -1.056167828299 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 O11 Shell 11 SP 6 bf 34 - 37 -1.435887067849 -1.521718906881 -2.359086753770 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 C12 Shell 12 SP 6 bf 38 - 41 2.707089626774 0.167642183705 -0.739016981143 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 C13 Shell 13 SP 6 bf 42 - 45 1.397871995660 1.577927558505 1.308788522211 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 C14 Shell 14 SP 6 bf 46 - 49 4.463329104805 1.191004783094 -2.251994084094 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 H15 Shell 15 S 6 bf 50 - 50 5.086473514279 3.130956166915 -2.107541528770 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 51 - 51 5.399750946255 0.159906119267 -3.744955207845 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 C17 Shell 17 SP 6 bf 52 - 55 1.808125437145 4.034650972026 1.786675694778 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 H18 Shell 18 S 6 bf 56 - 56 3.108351298935 5.192333334881 0.721454081205 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.857473958328 5.063404483215 3.271442966017 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3840005509 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) = 0.762846104823E-02 A.U. after 22 cycles NFock= 21 Conv=0.28D-08 -V/T= 1.0002 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 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= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.02D-04 Max=4.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.71D-05 Max=9.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.18D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.87D-06 Max=8.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.09D-06 Max=2.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=5.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.25D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=4.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17323 -1.10851 -1.08034 -1.01383 -0.99025 Alpha occ. eigenvalues -- -0.90053 -0.84407 -0.76989 -0.74294 -0.71725 Alpha occ. eigenvalues -- -0.63180 -0.60602 -0.59783 -0.58213 -0.54431 Alpha occ. eigenvalues -- -0.53888 -0.52591 -0.52220 -0.50916 -0.48950 Alpha occ. eigenvalues -- -0.47404 -0.45245 -0.44151 -0.43373 -0.42686 Alpha occ. eigenvalues -- -0.40138 -0.37329 -0.34735 -0.31136 Alpha virt. eigenvalues -- -0.03002 -0.01352 0.02209 0.03045 0.04378 Alpha virt. eigenvalues -- 0.08750 0.10614 0.13725 0.13907 0.15303 Alpha virt. eigenvalues -- 0.16630 0.17955 0.19162 0.19747 0.20831 Alpha virt. eigenvalues -- 0.21298 0.21420 0.21633 0.22037 0.22442 Alpha virt. eigenvalues -- 0.22727 0.22836 0.23827 0.28766 0.29705 Alpha virt. eigenvalues -- 0.30171 0.30986 0.33826 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17323 -1.10851 -1.08034 -1.01383 -0.99025 1 1 C 1S 0.07659 -0.25150 -0.22066 0.39045 -0.12616 2 1PX 0.00072 -0.03134 -0.03405 0.01870 0.03840 3 1PY 0.02844 -0.04772 -0.05130 -0.00008 -0.12334 4 1PZ -0.02929 0.07507 0.04867 -0.06080 -0.05316 5 2 C 1S 0.10731 -0.23186 -0.24402 0.16318 -0.34764 6 1PX -0.00056 -0.05352 -0.05763 -0.03307 -0.03519 7 1PY -0.00793 0.05925 0.02496 -0.18025 -0.05442 8 1PZ -0.04535 0.05210 0.04011 0.03040 0.00388 9 3 C 1S 0.06340 -0.26603 -0.21807 0.08897 0.38403 10 1PX -0.02216 0.03951 -0.01310 -0.07882 0.03380 11 1PY 0.02351 -0.04310 -0.03748 -0.12348 0.02257 12 1PZ 0.02107 -0.06999 -0.06730 0.10233 0.00249 13 4 C 1S 0.05954 -0.25025 -0.20308 0.33825 0.19019 14 1PX -0.00920 0.01053 -0.00739 -0.04659 0.06469 15 1PY 0.03405 -0.10031 -0.07822 0.05930 0.02127 16 1PZ -0.00301 0.01612 -0.00041 0.04796 -0.11773 17 5 H 1S 0.02012 -0.07378 -0.06675 0.15262 -0.05402 18 6 H 1S 0.01385 -0.07177 -0.05855 0.12718 0.07622 19 7 H 1S 0.01491 -0.08283 -0.06834 0.01288 0.17532 20 8 H 1S 0.03589 -0.06396 -0.08289 0.04606 -0.16408 21 9 S 1S 0.62189 0.05807 0.09732 0.00447 -0.01029 22 1PX 0.08207 -0.19777 0.14473 -0.01832 -0.02750 23 1PY 0.13088 0.29766 -0.25372 0.01546 0.02381 24 1PZ -0.14203 0.03000 -0.15585 0.04260 -0.03440 25 1D 0 -0.03910 -0.02459 0.01387 -0.00229 -0.00807 26 1D+1 -0.02865 0.01904 -0.03790 0.00736 -0.00162 27 1D-1 0.02483 -0.02387 0.03800 -0.00663 -0.00450 28 1D+2 -0.04668 -0.04224 0.02034 -0.00374 -0.00544 29 1D-2 -0.07485 -0.00768 -0.01885 -0.00033 -0.00584 30 10 O 1S 0.46556 0.47064 -0.30578 0.04199 0.07618 31 1PX 0.10163 0.03655 -0.01873 -0.00066 -0.00248 32 1PY -0.24499 -0.15402 0.06914 -0.01075 -0.01622 33 1PZ 0.00203 0.01618 -0.03168 0.00774 -0.00938 34 11 O 1S 0.40178 -0.36500 0.51534 -0.06986 0.01952 35 1PX -0.12303 0.01721 -0.13590 0.02005 0.04835 36 1PY 0.15715 -0.03493 0.09549 -0.02861 -0.01515 37 1PZ 0.12363 -0.09538 0.07767 0.01059 0.00269 38 12 C 1S 0.07522 -0.25910 -0.28006 -0.33265 0.27910 39 1PX -0.03195 0.04306 0.01351 -0.08429 0.09149 40 1PY -0.00447 0.03351 0.00208 -0.14601 -0.12274 41 1PZ 0.01504 -0.03250 -0.03677 0.04775 -0.14678 42 13 C 1S 0.09905 -0.23633 -0.29250 -0.28182 -0.33499 43 1PX -0.02718 0.00234 -0.00510 -0.09800 0.08311 44 1PY -0.02546 0.06443 0.03318 -0.13238 -0.11584 45 1PZ -0.01083 0.01552 0.00663 0.07478 -0.14158 46 14 C 1S 0.02101 -0.10987 -0.14933 -0.35754 0.28473 47 1PX -0.01437 0.04762 0.05284 0.08158 -0.05572 48 1PY -0.00516 0.02884 0.02794 0.01742 -0.08577 49 1PZ 0.00981 -0.04037 -0.05181 -0.07974 0.02726 50 15 H 1S 0.00723 -0.03653 -0.05527 -0.15427 0.08036 51 16 H 1S 0.00581 -0.03697 -0.04947 -0.12428 0.13224 52 17 C 1S 0.03454 -0.09331 -0.15553 -0.30603 -0.34299 53 1PX -0.00954 0.00651 0.01047 -0.00956 0.04821 54 1PY -0.02377 0.05955 0.08053 0.09081 0.10693 55 1PZ -0.00626 0.01293 0.01724 0.04861 -0.01454 56 18 H 1S 0.01012 -0.03256 -0.05637 -0.13884 -0.10768 57 19 H 1S 0.01211 -0.02904 -0.05268 -0.10073 -0.15008 6 7 8 9 10 O O O O O Eigenvalues -- -0.90053 -0.84407 -0.76989 -0.74294 -0.71725 1 1 C 1S 0.28757 0.27784 -0.06809 -0.13608 0.20708 2 1PX -0.08299 0.01667 -0.08358 0.01210 -0.10817 3 1PY 0.14223 -0.23925 0.19025 0.00617 0.00921 4 1PZ 0.10246 -0.01973 0.09524 -0.07699 0.13327 5 2 C 1S 0.27137 -0.23883 0.27591 0.03973 -0.13549 6 1PX -0.05647 -0.04509 -0.12443 -0.04589 -0.10213 7 1PY -0.16537 -0.12031 0.05660 0.09987 -0.23700 8 1PZ 0.06829 0.06595 0.16289 -0.06212 0.08352 9 3 C 1S -0.31990 -0.18926 0.26234 0.01233 0.13972 10 1PX 0.05777 -0.04518 0.04480 0.02035 0.11244 11 1PY 0.14062 -0.14398 -0.12421 -0.10804 0.21632 12 1PZ -0.07038 0.05929 -0.15861 0.06853 -0.11038 13 4 C 1S -0.26988 0.30782 -0.09877 0.10644 -0.23721 14 1PX -0.09437 -0.09985 0.08743 0.04433 -0.02577 15 1PY 0.01826 -0.09127 -0.00286 -0.04851 0.13098 16 1PZ 0.18882 0.16318 -0.19239 -0.07020 0.06699 17 5 H 1S 0.14984 0.18477 -0.02594 -0.10105 0.18236 18 6 H 1S -0.13021 0.19297 -0.04485 0.07593 -0.18815 19 7 H 1S -0.13692 -0.07992 0.24265 0.00180 0.07728 20 8 H 1S 0.11592 -0.10131 0.24766 0.03966 -0.06811 21 9 S 1S 0.03439 -0.00638 -0.05466 0.48818 0.16911 22 1PX 0.00628 -0.04128 -0.00360 -0.00166 -0.01858 23 1PY -0.01708 -0.02078 0.00895 -0.05016 -0.01399 24 1PZ 0.02411 -0.05326 0.03353 0.06375 -0.00102 25 1D 0 0.00671 -0.00033 -0.00003 0.00722 0.00056 26 1D+1 0.00050 -0.00652 0.00311 0.00389 -0.00151 27 1D-1 0.00203 0.00505 -0.00163 0.00248 -0.00534 28 1D+2 0.00229 -0.00830 -0.00227 0.00793 0.00398 29 1D-2 0.00163 -0.00728 -0.00060 0.01021 0.00043 30 10 O 1S -0.04151 0.02974 0.06008 -0.47813 -0.15788 31 1PX -0.00056 -0.01481 -0.00838 0.08010 0.02106 32 1PY -0.00316 -0.00441 0.02531 -0.23554 -0.09825 33 1PZ 0.00569 -0.01518 0.01386 0.03881 0.00025 34 11 O 1S -0.03750 0.03608 0.10795 -0.47728 -0.16195 35 1PX -0.04931 -0.07024 0.07290 -0.18938 -0.02760 36 1PY 0.02909 -0.00611 -0.05966 0.14501 0.07177 37 1PZ -0.00667 -0.01967 -0.02541 0.16886 0.05368 38 12 C 1S 0.12734 -0.15486 -0.22925 -0.09206 0.18768 39 1PX 0.14147 0.16084 0.11957 0.04108 -0.03340 40 1PY 0.11010 0.15699 -0.17672 0.01629 -0.18218 41 1PZ -0.11592 -0.09655 -0.21964 -0.02382 -0.05639 42 13 C 1S -0.14231 -0.14156 -0.22187 -0.01120 -0.20089 43 1PX -0.02854 0.10531 -0.15607 -0.08317 0.12151 44 1PY -0.16914 0.25245 0.13207 0.00231 0.08152 45 1PZ -0.02128 -0.00360 0.23135 0.04344 -0.11480 46 14 C 1S 0.37017 0.26854 0.17285 0.10472 -0.23006 47 1PX -0.01919 0.05626 0.11051 0.06119 -0.14229 48 1PY -0.01471 0.07677 -0.03916 0.02868 -0.13810 49 1PZ 0.01444 -0.02519 -0.14374 -0.05023 0.09205 50 15 H 1S 0.15460 0.18123 0.08017 0.07325 -0.19935 51 16 H 1S 0.16332 0.12727 0.18424 0.07956 -0.14991 52 17 C 1S -0.32308 0.31866 0.18156 -0.02986 0.24364 53 1PX 0.01515 0.04902 -0.05187 -0.02992 0.07091 54 1PY 0.03476 0.08100 0.13380 -0.00317 0.21077 55 1PZ -0.00099 -0.01912 0.11128 0.01514 -0.00343 56 18 H 1S -0.12635 0.20303 0.08351 -0.02694 0.20552 57 19 H 1S -0.14278 0.14942 0.18624 -0.00111 0.16052 11 12 13 14 15 O O O O O Eigenvalues -- -0.63180 -0.60602 -0.59783 -0.58213 -0.54431 1 1 C 1S -0.02804 -0.02580 -0.17146 -0.05047 -0.01023 2 1PX 0.14320 -0.15584 0.08855 -0.14039 -0.09608 3 1PY 0.22784 0.23852 0.11046 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1PX 0.79021 23 1PY 0.80053 24 1PZ 0.86750 25 1D 0 0.06726 26 1D+1 0.04238 27 1D-1 0.09370 28 1D+2 0.10633 29 1D-2 0.18162 30 10 O 1S 1.87337 31 1PX 1.56641 32 1PY 1.48208 33 1PZ 1.67885 34 11 O 1S 1.88466 35 1PX 1.51833 36 1PY 1.55900 37 1PZ 1.64140 38 12 C 1S 1.09751 39 1PX 0.97085 40 1PY 0.96452 41 1PZ 0.96550 42 13 C 1S 1.08594 43 1PX 0.95565 44 1PY 0.95152 45 1PZ 0.95298 46 14 C 1S 1.12351 47 1PX 1.03174 48 1PY 1.12513 49 1PZ 1.05198 50 15 H 1S 0.84029 51 16 H 1S 0.84262 52 17 C 1S 1.12283 53 1PX 1.08936 54 1PY 1.03457 55 1PZ 1.10389 56 18 H 1S 0.84065 57 19 H 1S 0.83973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.033535 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.301867 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938965 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.302755 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861598 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837579 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854323 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835317 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.839202 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.600714 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.603391 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.998368 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.946084 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.332364 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840285 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842624 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.350653 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840645 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839729 Mulliken charges: 1 1 C -0.033535 2 C -0.301867 3 C 0.061035 4 C -0.302755 5 H 0.138402 6 H 0.162421 7 H 0.145677 8 H 0.164683 9 S 1.160798 10 O -0.600714 11 O -0.603391 12 C 0.001632 13 C 0.053916 14 C -0.332364 15 H 0.159715 16 H 0.157376 17 C -0.350653 18 H 0.159355 19 H 0.160271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104867 2 C -0.137184 3 C 0.206712 4 C -0.140334 9 S 1.160798 10 O -0.600714 11 O -0.603391 12 C 0.001632 13 C 0.053916 14 C -0.015274 17 C -0.031027 APT charges: 1 1 C -0.033535 2 C -0.301867 3 C 0.061035 4 C -0.302755 5 H 0.138402 6 H 0.162421 7 H 0.145677 8 H 0.164683 9 S 1.160798 10 O -0.600714 11 O -0.603391 12 C 0.001632 13 C 0.053916 14 C -0.332364 15 H 0.159715 16 H 0.157376 17 C -0.350653 18 H 0.159355 19 H 0.160271 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.104867 2 C -0.137184 3 C 0.206712 4 C -0.140334 9 S 1.160798 10 O -0.600714 11 O -0.603391 12 C 0.001632 13 C 0.053916 14 C -0.015274 17 C -0.031027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5002 Y= -0.8737 Z= 1.4453 Tot= 1.7614 N-N= 3.483840005509D+02 E-N=-6.251081470748D+02 KE=-3.454352796000D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173232 -0.920688 2 O -1.108509 -0.998586 3 O -1.080340 -0.973887 4 O -1.013828 -1.024104 5 O -0.990252 -1.005484 6 O -0.900528 -0.911986 7 O -0.844070 -0.860832 8 O -0.769889 -0.775513 9 O -0.742939 -0.629489 10 O -0.717246 -0.719471 11 O -0.631796 -0.629273 12 O -0.606015 -0.580914 13 O -0.597825 -0.610640 14 O -0.582126 -0.483859 15 O -0.544308 -0.393898 16 O -0.538877 -0.436242 17 O -0.525914 -0.515996 18 O -0.522198 -0.460774 19 O -0.509158 -0.530438 20 O -0.489505 -0.484800 21 O -0.474041 -0.395078 22 O -0.452448 -0.437751 23 O -0.441515 -0.375821 24 O -0.433728 -0.342604 25 O -0.426862 -0.397111 26 O -0.401384 -0.396359 27 O -0.373294 -0.362831 28 O -0.347350 -0.270975 29 O -0.311357 -0.346360 30 V -0.030021 -0.287710 31 V -0.013519 -0.168299 32 V 0.022090 -0.106379 33 V 0.030454 -0.274603 34 V 0.043782 -0.253379 35 V 0.087504 -0.228507 36 V 0.106137 -0.044076 37 V 0.137245 -0.221266 38 V 0.139067 -0.223527 39 V 0.153034 -0.240497 40 V 0.166299 -0.188628 41 V 0.179548 -0.210404 42 V 0.191618 -0.241121 43 V 0.197475 -0.216338 44 V 0.208311 -0.197747 45 V 0.212979 -0.242635 46 V 0.214203 -0.223247 47 V 0.216335 -0.230804 48 V 0.220368 -0.232036 49 V 0.224419 -0.240777 50 V 0.227266 -0.237269 51 V 0.228356 -0.240876 52 V 0.238271 -0.249729 53 V 0.287664 -0.063598 54 V 0.297047 -0.127037 55 V 0.301713 -0.102966 56 V 0.309861 -0.107984 57 V 0.338263 -0.047449 Total kinetic energy from orbitals=-3.454352796000D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.365 -17.356 121.323 -24.065 5.117 70.644 Calling FoFJK, ICntrl= 100147 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 0.000032693 0.000022254 -0.000020917 2 6 0.003360437 0.000025378 0.004558722 3 6 0.009929423 -0.002853564 0.003916723 4 6 -0.000000166 0.000005839 0.000033767 5 1 -0.000022203 0.000002616 -0.000004660 6 1 -0.000011312 0.000013817 -0.000009660 7 1 -0.000002063 -0.000006410 -0.000028145 8 1 -0.000007842 0.000015137 0.000009818 9 16 -0.003241705 -0.000119921 -0.004631704 10 8 -0.000017115 0.000021877 0.000012367 11 8 -0.009976186 0.002941227 -0.003836930 12 6 0.000023794 -0.000011208 0.000001083 13 6 -0.000042152 -0.000002687 -0.000018620 14 6 -0.000023614 -0.000010889 0.000023118 15 1 -0.000009296 -0.000008819 0.000006111 16 1 -0.000002774 0.000000520 -0.000004187 17 6 0.000011751 -0.000021691 -0.000023525 18 1 0.000000799 -0.000011708 0.000007200 19 1 -0.000002469 -0.000001768 0.000009439 ------------------------------------------------------------------- Cartesian Forces: Max 0.009976186 RMS 0.002328455 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015615650 RMS 0.002823096 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01914 0.00172 0.00695 0.01044 0.01175 Eigenvalues --- 0.01683 0.01821 0.01932 0.01989 0.02091 Eigenvalues --- 0.02333 0.02845 0.03320 0.03981 0.04436 Eigenvalues --- 0.04533 0.06408 0.07739 0.07971 0.08540 Eigenvalues --- 0.08595 0.10181 0.10490 0.10688 0.10810 Eigenvalues --- 0.10949 0.13668 0.14237 0.14899 0.15576 Eigenvalues --- 0.17878 0.18441 0.26037 0.26372 0.26850 Eigenvalues --- 0.26900 0.27273 0.27934 0.27994 0.28054 Eigenvalues --- 0.30631 0.36974 0.37509 0.39234 0.45854 Eigenvalues --- 0.50249 0.58181 0.60004 0.71104 0.75545 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 D22 1 -0.75741 0.22447 -0.21863 0.21217 -0.18992 D10 D4 D18 D23 R12 1 0.18851 -0.18567 0.17075 -0.15807 0.12625 RFO step: Lambda0=6.643944987D-03 Lambda=-2.05774456D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.05754421 RMS(Int)= 0.00798098 Iteration 2 RMS(Cart)= 0.01133778 RMS(Int)= 0.00094319 Iteration 3 RMS(Cart)= 0.00002631 RMS(Int)= 0.00094305 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58882 -0.00012 0.00000 0.03014 0.03020 2.61901 R2 2.70229 0.00076 0.00000 -0.03762 -0.03757 2.66472 R3 2.06026 0.00001 0.00000 0.00064 0.00064 2.06090 R4 2.06120 0.00002 0.00000 -0.00127 -0.00127 2.05993 R5 2.79264 0.00042 0.00000 0.00240 0.00236 2.79500 R6 2.59495 0.00089 0.00000 0.03709 0.03708 2.63203 R7 2.06195 0.00003 0.00000 0.00039 0.00039 2.06234 R8 3.81336 0.01562 0.00000 -0.26684 -0.26684 3.54653 R9 2.80535 0.00050 0.00000 0.00883 0.00883 2.81418 R10 2.05082 -0.00001 0.00000 -0.00198 -0.00198 2.04884 R11 2.68365 0.00003 0.00000 0.01089 0.01089 2.69454 R12 2.73522 -0.00066 0.00000 0.04270 0.04270 2.77792 R13 2.81006 0.00102 0.00000 0.00002 -0.00003 2.81003 R14 2.53392 -0.00005 0.00000 -0.00214 -0.00214 2.53177 R15 2.53617 -0.00003 0.00000 -0.00149 -0.00149 2.53468 R16 2.04269 -0.00001 0.00000 0.00128 0.00128 2.04397 R17 2.04181 0.00000 0.00000 0.00023 0.00023 2.04204 R18 2.04096 -0.00001 0.00000 -0.00099 -0.00099 2.03996 R19 2.04123 0.00001 0.00000 -0.00039 -0.00039 2.04083 A1 2.09534 0.00026 0.00000 -0.00630 -0.00845 2.08689 A2 2.11366 -0.00003 0.00000 -0.01091 -0.00990 2.10376 A3 2.06754 -0.00011 0.00000 0.01554 0.01656 2.08410 A4 2.11166 0.00048 0.00000 -0.00725 -0.00865 2.10301 A5 2.11066 -0.00075 0.00000 -0.02447 -0.02876 2.08190 A6 2.02865 0.00041 0.00000 0.00186 0.00026 2.02891 A7 2.11783 0.00064 0.00000 -0.00299 -0.00396 2.11387 A8 1.64901 0.00395 0.00000 0.03666 0.03781 1.68682 A9 2.10728 -0.00209 0.00000 -0.02887 -0.03301 2.07427 A10 1.66433 -0.00549 0.00000 -0.00102 -0.00151 1.66283 A11 2.03863 0.00104 0.00000 0.00977 0.00836 2.04699 A12 1.58160 0.00331 0.00000 0.06901 0.06995 1.65154 A13 2.06988 0.00140 0.00000 -0.01307 -0.01534 2.05454 A14 2.08169 -0.00030 0.00000 0.02087 0.02183 2.10352 A15 2.12071 -0.00089 0.00000 -0.01092 -0.00987 2.11084 A16 2.32369 0.00005 0.00000 -0.04129 -0.04129 2.28240 A17 2.08973 0.01528 0.00000 0.02439 0.02439 2.11412 A18 2.01957 0.00083 0.00000 -0.01023 -0.01227 2.00730 A19 2.10390 -0.00037 0.00000 0.00236 0.00338 2.10728 A20 2.15958 -0.00047 0.00000 0.00791 0.00893 2.16851 A21 2.02011 0.00053 0.00000 -0.01053 -0.01264 2.00747 A22 2.11196 -0.00027 0.00000 0.00826 0.00931 2.12127 A23 2.15088 -0.00028 0.00000 0.00234 0.00339 2.15427 A24 2.15647 -0.00001 0.00000 -0.00285 -0.00285 2.15363 A25 2.15377 0.00001 0.00000 0.00219 0.00219 2.15596 A26 1.97294 0.00001 0.00000 0.00066 0.00066 1.97360 A27 2.15815 0.00000 0.00000 0.00065 0.00065 2.15881 A28 2.15307 0.00000 0.00000 -0.00133 -0.00133 2.15174 A29 1.97193 0.00001 0.00000 0.00067 0.00067 1.97260 D1 3.02954 0.00049 0.00000 0.00254 0.00224 3.03178 D2 -0.39218 0.00115 0.00000 -0.12424 -0.12364 -0.51582 D3 0.01342 -0.00064 0.00000 0.01713 0.01676 0.03018 D4 2.87489 0.00001 0.00000 -0.10966 -0.10912 2.76577 D5 -0.01502 -0.00074 0.00000 -0.01806 -0.01800 -0.03302 D6 -3.00090 -0.00216 0.00000 0.00507 0.00540 -2.99550 D7 3.00438 0.00037 0.00000 -0.03411 -0.03422 2.97017 D8 0.01851 -0.00105 0.00000 -0.01097 -0.01082 0.00769 D9 0.36440 -0.00128 0.00000 0.13745 0.13688 0.50128 D10 -2.75499 -0.00027 0.00000 0.13440 0.13402 -2.62097 D11 -3.04459 -0.00064 0.00000 0.01527 0.01509 -3.02950 D12 0.11920 0.00037 0.00000 0.01222 0.01224 0.13144 D13 -2.92411 -0.00194 0.00000 0.01864 0.01896 -2.90515 D14 0.05813 -0.00043 0.00000 -0.00209 -0.00160 0.05653 D15 -1.19523 -0.00584 0.00000 0.03997 0.04025 -1.15498 D16 1.78701 -0.00433 0.00000 0.01924 0.01970 1.80671 D17 0.43481 0.00016 0.00000 0.13937 0.13857 0.57338 D18 -2.86613 0.00167 0.00000 0.11864 0.11801 -2.74812 D19 1.09046 -0.00029 0.00000 0.05236 0.05273 1.14319 D20 -3.06169 0.00017 0.00000 0.05503 0.05490 -3.00679 D21 -1.01967 0.00125 0.00000 0.07244 0.07220 -0.94747 D22 -0.43473 -0.00022 0.00000 -0.11666 -0.11569 -0.55042 D23 2.68966 -0.00127 0.00000 -0.11403 -0.11325 2.57641 D24 2.91468 0.00181 0.00000 0.00005 0.00060 2.91529 D25 -0.24411 0.00076 0.00000 0.00268 0.00304 -0.24107 D26 1.23355 0.00622 0.00000 -0.03462 -0.03506 1.19849 D27 -1.92524 0.00517 0.00000 -0.03199 -0.03263 -1.95787 D28 1.92266 0.00000 0.00000 -0.10999 -0.10999 1.81267 D29 0.03759 0.00109 0.00000 -0.01880 -0.01875 0.01883 D30 -3.12675 0.00005 0.00000 -0.01559 -0.01576 3.14068 D31 -3.08619 0.00217 0.00000 -0.02146 -0.02122 -3.10741 D32 0.03265 0.00114 0.00000 -0.01825 -0.01822 0.01444 D33 -3.11774 0.00056 0.00000 -0.00097 -0.00086 -3.11860 D34 0.02574 0.00057 0.00000 -0.00233 -0.00222 0.02352 D35 0.00522 -0.00056 0.00000 0.00169 0.00159 0.00681 D36 -3.13449 -0.00056 0.00000 0.00033 0.00023 -3.13426 D37 3.12503 -0.00054 0.00000 0.00399 0.00388 3.12891 D38 -0.02540 -0.00053 0.00000 0.00311 0.00299 -0.02241 D39 0.00734 0.00053 0.00000 0.00086 0.00098 0.00832 D40 3.14010 0.00054 0.00000 -0.00002 0.00009 3.14018 Item Value Threshold Converged? Maximum Force 0.015616 0.000450 NO RMS Force 0.002823 0.000300 NO Maximum Displacement 0.179552 0.001800 NO RMS Displacement 0.060236 0.001200 NO Predicted change in Energy= 2.919399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090775 -1.314328 1.574495 2 6 0 -0.267563 0.054837 1.452383 3 6 0 0.973134 -1.311759 -0.575699 4 6 0 0.564070 -2.025700 0.548076 5 1 0 -0.564469 -1.863760 2.388807 6 1 0 0.592475 -3.109452 0.560826 7 1 0 1.282237 -1.824703 -1.488045 8 1 0 -0.859427 0.603673 2.185001 9 16 0 -1.630513 0.004808 -0.422938 10 8 0 -1.982719 1.372554 -0.618839 11 8 0 -0.744681 -0.878462 -1.194994 12 6 0 1.401991 0.104719 -0.410204 13 6 0 0.716714 0.845536 0.681936 14 6 0 2.351470 0.629061 -1.196656 15 1 0 2.709917 1.645037 -1.100676 16 1 0 2.837414 0.081757 -1.991648 17 6 0 0.973267 2.128102 0.979054 18 1 0 1.691882 2.733653 0.447802 19 1 0 0.473214 2.664268 1.772017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385922 0.000000 3 C 2.399009 2.742267 0.000000 4 C 1.410109 2.416199 1.392809 0.000000 5 H 1.090580 2.155471 3.384852 2.165205 0.000000 6 H 2.171825 3.398127 2.160623 1.084199 2.496354 7 H 3.394819 3.818464 1.091344 2.168399 4.294395 8 H 2.154593 1.090070 3.827352 3.408734 2.493343 9 S 2.846165 2.318828 2.921585 3.143569 3.540325 10 O 3.950886 2.994678 3.993052 4.404084 4.640161 11 O 2.878827 2.847331 1.876742 2.463185 3.721144 12 C 2.860259 2.501825 1.489200 2.481753 3.946687 13 C 2.472593 1.479051 2.510243 2.878405 3.448930 14 C 4.173799 3.769147 2.460118 3.645085 5.250943 15 H 4.874245 4.232284 3.469101 4.560412 5.933780 16 H 4.820863 4.637128 2.724397 4.007451 5.877604 17 C 3.651995 2.462139 3.774904 4.196100 4.504109 18 H 4.564368 3.467659 4.234325 4.892183 5.476753 19 H 4.023224 2.731309 4.644404 4.847896 4.686177 6 7 8 9 10 6 H 0.000000 7 H 2.514801 0.000000 8 H 4.305027 4.896427 0.000000 9 S 3.950707 3.600788 2.784701 0.000000 10 O 5.302038 4.651656 3.116806 1.425887 0.000000 11 O 3.138185 2.256024 3.692459 1.470012 2.632824 12 C 3.453855 2.213312 3.478226 3.034176 3.620386 13 C 3.958792 3.486949 2.191329 2.727094 3.042482 14 C 4.489909 2.692420 4.663272 4.104207 4.435295 15 H 5.463453 3.771926 4.961888 4.689244 4.725171 16 H 4.662477 2.511331 5.602091 4.735941 5.175368 17 C 5.268006 4.669765 2.671509 3.640553 3.444121 18 H 5.946709 4.969298 3.750180 4.386694 4.061158 19 H 5.900598 5.606549 2.488482 4.039335 3.662830 11 12 13 14 15 11 O 0.000000 12 C 2.488120 0.000000 13 C 2.937807 1.487006 0.000000 14 C 3.443657 1.339757 2.499680 0.000000 15 H 4.279157 2.135416 2.791016 1.081621 0.000000 16 H 3.793162 2.135867 3.496967 1.080599 1.803865 17 C 4.088674 2.491570 1.341295 2.979980 2.752196 18 H 4.656500 2.780558 2.137933 2.751110 2.149248 19 H 4.778845 3.489414 2.134328 4.059918 3.780746 16 17 18 19 16 H 0.000000 17 C 4.060497 0.000000 18 H 3.780967 1.079503 0.000000 19 H 5.140426 1.079962 1.800975 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 -0.199682 -1.280877 1.590444 2 6 0 -0.266014 0.096589 1.452722 3 6 0 0.867163 -1.387451 -0.555652 4 6 0 0.399083 -2.053776 0.574316 5 1 0 -0.718139 -1.781524 2.408930 6 1 0 0.340655 -3.136118 0.599010 7 1 0 1.136844 -1.933646 -1.461177 8 1 0 -0.814163 0.699159 2.177080 9 16 0 -1.623232 0.134733 -0.427030 10 8 0 -1.864323 1.523986 -0.639178 11 8 0 -0.808703 -0.825128 -1.186070 12 6 0 1.407495 -0.008042 -0.404036 13 6 0 0.780564 0.797376 0.677374 14 6 0 2.398123 0.429862 -1.192609 15 1 0 2.836428 1.414930 -1.106392 16 1 0 2.840993 -0.163409 -1.979750 17 6 0 1.138056 2.058562 0.961421 18 1 0 1.904329 2.598726 0.426280 19 1 0 0.680237 2.641837 1.746603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970750 1.1058019 0.9396809 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 349.9405898130 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999162 0.008430 0.002350 0.039983 Ang= 4.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955159165170E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001140531 -0.006369507 -0.002092504 2 6 -0.002307052 0.004914986 -0.001394553 3 6 -0.000245914 0.003152891 -0.004301957 4 6 -0.004145604 -0.001903328 0.006038625 5 1 0.000427184 -0.000002455 0.000138137 6 1 0.000321855 -0.000031266 0.000365292 7 1 0.000724708 -0.000409103 -0.000243450 8 1 0.000115098 0.000110037 0.000428022 9 16 -0.001673861 0.002059834 0.005154575 10 8 -0.000152745 0.000776604 0.000063361 11 8 0.004485789 -0.003746810 -0.003456233 12 6 0.000862768 0.001049622 -0.000608431 13 6 0.000757839 0.000581943 -0.000033628 14 6 -0.000193673 -0.000030777 0.000194248 15 1 -0.000043599 0.000017843 -0.000026386 16 1 0.000000070 -0.000002362 0.000010588 17 6 -0.000019538 -0.000165320 -0.000185117 18 1 -0.000072127 0.000020694 -0.000053347 19 1 0.000018270 -0.000023527 0.000002756 ------------------------------------------------------------------- Cartesian Forces: Max 0.006369507 RMS 0.002087928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007646196 RMS 0.001514222 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04503 0.00181 0.00790 0.01061 0.01288 Eigenvalues --- 0.01690 0.01821 0.01932 0.01989 0.02099 Eigenvalues --- 0.02334 0.02841 0.03320 0.04115 0.04436 Eigenvalues --- 0.04551 0.06405 0.07760 0.07958 0.08539 Eigenvalues --- 0.08595 0.10162 0.10454 0.10686 0.10805 Eigenvalues --- 0.10917 0.13625 0.14232 0.14898 0.15551 Eigenvalues --- 0.17873 0.18405 0.26036 0.26371 0.26850 Eigenvalues --- 0.26900 0.27269 0.27933 0.27988 0.28052 Eigenvalues --- 0.30516 0.36927 0.37461 0.39228 0.45843 Eigenvalues --- 0.50248 0.58098 0.59952 0.71085 0.75545 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 D4 1 -0.75660 0.21680 -0.20779 0.19080 -0.18430 D10 D22 D18 R12 D23 1 0.17956 -0.16568 0.16307 0.16222 -0.13812 RFO step: Lambda0=7.068823506D-04 Lambda=-6.91597694D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01926421 RMS(Int)= 0.00034850 Iteration 2 RMS(Cart)= 0.00052515 RMS(Int)= 0.00007300 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00007300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61901 0.00543 0.00000 0.00060 0.00062 2.61964 R2 2.66472 -0.00279 0.00000 0.00168 0.00169 2.66641 R3 2.06090 -0.00008 0.00000 -0.00031 -0.00031 2.06058 R4 2.05993 0.00028 0.00000 0.00065 0.00065 2.06059 R5 2.79500 0.00091 0.00000 0.00050 0.00052 2.79553 R6 2.63203 0.00548 0.00000 -0.00172 -0.00173 2.63029 R7 2.06234 0.00060 0.00000 0.00101 0.00101 2.06335 R8 3.54653 -0.00323 0.00000 0.09410 0.09410 3.64063 R9 2.81418 0.00098 0.00000 -0.00277 -0.00280 2.81138 R10 2.04884 0.00004 0.00000 0.00037 0.00037 2.04921 R11 2.69454 0.00077 0.00000 0.00033 0.00033 2.69487 R12 2.77792 0.00555 0.00000 -0.00007 -0.00007 2.77785 R13 2.81003 -0.00004 0.00000 0.00012 0.00011 2.81015 R14 2.53177 -0.00028 0.00000 0.00037 0.00037 2.53214 R15 2.53468 -0.00023 0.00000 0.00014 0.00014 2.53482 R16 2.04397 0.00000 0.00000 -0.00019 -0.00019 2.04378 R17 2.04204 -0.00001 0.00000 0.00001 0.00001 2.04205 R18 2.03996 -0.00001 0.00000 0.00022 0.00022 2.04019 R19 2.04083 -0.00002 0.00000 0.00015 0.00015 2.04099 A1 2.08689 0.00014 0.00000 0.00328 0.00310 2.08999 A2 2.10376 0.00001 0.00000 -0.00044 -0.00038 2.10338 A3 2.08410 -0.00014 0.00000 -0.00129 -0.00124 2.08286 A4 2.10301 -0.00015 0.00000 0.00015 0.00016 2.10317 A5 2.08190 0.00015 0.00000 0.00648 0.00628 2.08818 A6 2.02891 -0.00008 0.00000 0.00032 0.00032 2.02923 A7 2.11387 0.00001 0.00000 -0.00209 -0.00213 2.11174 A8 1.68682 -0.00219 0.00000 -0.01311 -0.01298 1.67384 A9 2.07427 0.00089 0.00000 0.01293 0.01258 2.08686 A10 1.66283 0.00214 0.00000 0.00732 0.00727 1.67010 A11 2.04699 -0.00070 0.00000 -0.00215 -0.00218 2.04481 A12 1.65154 -0.00053 0.00000 -0.02081 -0.02070 1.63084 A13 2.05454 -0.00095 0.00000 0.00459 0.00434 2.05888 A14 2.10352 0.00018 0.00000 -0.00259 -0.00256 2.10096 A15 2.11084 0.00075 0.00000 0.00131 0.00134 2.11218 A16 2.28240 0.00031 0.00000 0.00012 0.00012 2.28252 A17 2.11412 -0.00765 0.00000 -0.02151 -0.02151 2.09262 A18 2.00730 -0.00016 0.00000 0.00312 0.00291 2.01021 A19 2.10728 0.00019 0.00000 -0.00061 -0.00051 2.10677 A20 2.16851 -0.00003 0.00000 -0.00251 -0.00241 2.16610 A21 2.00747 0.00009 0.00000 0.00476 0.00459 2.01206 A22 2.12127 0.00011 0.00000 -0.00303 -0.00295 2.11832 A23 2.15427 -0.00019 0.00000 -0.00171 -0.00163 2.15264 A24 2.15363 -0.00001 0.00000 0.00045 0.00045 2.15408 A25 2.15596 0.00000 0.00000 -0.00042 -0.00042 2.15554 A26 1.97360 0.00001 0.00000 -0.00003 -0.00003 1.97357 A27 2.15881 0.00001 0.00000 -0.00006 -0.00006 2.15874 A28 2.15174 -0.00001 0.00000 0.00021 0.00021 2.15194 A29 1.97260 0.00001 0.00000 -0.00015 -0.00015 1.97245 D1 3.03178 0.00023 0.00000 0.00846 0.00847 3.04024 D2 -0.51582 -0.00001 0.00000 0.02796 0.02798 -0.48784 D3 0.03018 0.00008 0.00000 -0.00423 -0.00424 0.02594 D4 2.76577 -0.00016 0.00000 0.01528 0.01527 2.78104 D5 -0.03302 0.00021 0.00000 0.00908 0.00904 -0.02398 D6 -2.99550 0.00018 0.00000 -0.01168 -0.01170 -3.00720 D7 2.97017 0.00037 0.00000 0.02168 0.02166 2.99183 D8 0.00769 0.00034 0.00000 0.00092 0.00092 0.00861 D9 0.50128 0.00029 0.00000 -0.02759 -0.02761 0.47367 D10 -2.62097 -0.00012 0.00000 -0.02819 -0.02820 -2.64917 D11 -3.02950 0.00005 0.00000 -0.00901 -0.00902 -3.03851 D12 0.13144 -0.00036 0.00000 -0.00961 -0.00960 0.12183 D13 -2.90515 0.00025 0.00000 -0.01364 -0.01366 -2.91882 D14 0.05653 0.00021 0.00000 0.00680 0.00680 0.06333 D15 -1.15498 0.00140 0.00000 -0.01372 -0.01370 -1.16867 D16 1.80671 0.00136 0.00000 0.00671 0.00677 1.81348 D17 0.57338 -0.00030 0.00000 -0.04277 -0.04287 0.53050 D18 -2.74812 -0.00033 0.00000 -0.02233 -0.02241 -2.77053 D19 1.14319 -0.00072 0.00000 -0.03112 -0.03107 1.11212 D20 -3.00679 -0.00068 0.00000 -0.03422 -0.03422 -3.04101 D21 -0.94747 -0.00117 0.00000 -0.03845 -0.03850 -0.98598 D22 -0.55042 0.00032 0.00000 0.04066 0.04075 -0.50967 D23 2.57641 0.00060 0.00000 0.04006 0.04016 2.61656 D24 2.91529 -0.00033 0.00000 0.01277 0.01277 2.92806 D25 -0.24107 -0.00004 0.00000 0.01218 0.01218 -0.22889 D26 1.19849 -0.00236 0.00000 0.01589 0.01582 1.21432 D27 -1.95787 -0.00208 0.00000 0.01530 0.01523 -1.94264 D28 1.81267 -0.00028 0.00000 0.03101 0.03101 1.84368 D29 0.01883 -0.00055 0.00000 -0.00632 -0.00631 0.01253 D30 3.14068 -0.00013 0.00000 -0.00573 -0.00572 3.13495 D31 -3.10741 -0.00085 0.00000 -0.00572 -0.00571 -3.11311 D32 0.01444 -0.00043 0.00000 -0.00513 -0.00512 0.00931 D33 -3.11860 -0.00020 0.00000 -0.00168 -0.00167 -3.12027 D34 0.02352 -0.00016 0.00000 0.00035 0.00035 0.02387 D35 0.00681 0.00011 0.00000 -0.00227 -0.00228 0.00453 D36 -3.13426 0.00015 0.00000 -0.00025 -0.00025 -3.13451 D37 3.12891 0.00030 0.00000 0.00129 0.00128 3.13019 D38 -0.02241 0.00024 0.00000 0.00031 0.00030 -0.02211 D39 0.00832 -0.00015 0.00000 0.00057 0.00058 0.00890 D40 3.14018 -0.00021 0.00000 -0.00041 -0.00040 3.13978 Item Value Threshold Converged? Maximum Force 0.007646 0.000450 NO RMS Force 0.001514 0.000300 NO Maximum Displacement 0.077275 0.001800 NO RMS Displacement 0.019248 0.001200 NO Predicted change in Energy= 9.700754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104176 -1.316447 1.569297 2 6 0 -0.258602 0.056831 1.459949 3 6 0 0.998954 -1.318821 -0.564556 4 6 0 0.552130 -2.030949 0.544760 5 1 0 -0.586651 -1.865150 2.378708 6 1 0 0.570079 -3.115122 0.557160 7 1 0 1.323129 -1.834702 -1.470632 8 1 0 -0.844621 0.608230 2.195849 9 16 0 -1.635269 -0.001517 -0.418979 10 8 0 -2.003695 1.366786 -0.579171 11 8 0 -0.752074 -0.858467 -1.222986 12 6 0 1.411607 0.101865 -0.407457 13 6 0 0.723030 0.843865 0.681882 14 6 0 2.353625 0.632353 -1.199072 15 1 0 2.700252 1.653019 -1.110874 16 1 0 2.843346 0.085762 -1.992241 17 6 0 0.974375 2.129242 0.971547 18 1 0 1.689497 2.735067 0.435677 19 1 0 0.472704 2.668000 1.761839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386253 0.000000 3 C 2.402130 2.751815 0.000000 4 C 1.411003 2.419439 1.391891 0.000000 5 H 1.090414 2.155399 3.387539 2.165104 0.000000 6 H 2.171239 3.400445 2.160758 1.084393 2.493691 7 H 3.398082 3.829892 1.091878 2.166739 4.297163 8 H 2.155274 1.090416 3.838245 3.412077 2.493510 9 S 2.833113 2.330019 2.948832 3.135618 3.521332 10 O 3.927318 2.986527 4.028473 4.397734 4.604614 11 O 2.902820 2.877400 1.926540 2.490099 3.743392 12 C 2.866490 2.505760 1.487720 2.488838 3.952834 13 C 2.477645 1.479328 2.511365 2.883152 3.454453 14 C 4.183596 3.771651 2.458622 3.657802 5.261488 15 H 4.885270 4.232230 3.467666 4.574623 5.946296 16 H 4.831008 4.641179 2.722668 4.020760 5.888645 17 C 3.659692 2.460418 3.774831 4.203287 4.513543 18 H 4.573525 3.466580 4.232177 4.901063 5.488007 19 H 4.030592 2.728397 4.645836 4.854658 4.695978 6 7 8 9 10 6 H 0.000000 7 H 2.513663 0.000000 8 H 4.306975 4.910207 0.000000 9 S 3.938394 3.635747 2.798971 0.000000 10 O 5.291791 4.702337 3.101547 1.426061 0.000000 11 O 3.163780 2.306692 3.721316 1.469974 2.633021 12 C 3.462320 2.210986 3.481978 3.048651 3.646066 13 C 3.963904 3.488289 2.192065 2.736446 3.049382 14 C 4.506546 2.687382 4.664209 4.113588 4.462052 15 H 5.482257 3.766973 4.959045 4.691795 4.742547 16 H 4.681116 2.504260 5.604835 4.747711 5.208799 17 C 5.276223 4.668909 2.668546 3.644713 3.443104 18 H 5.957565 4.964980 3.747452 4.390148 4.067158 19 H 5.908065 5.607710 2.483216 4.040524 3.647744 11 12 13 14 15 11 O 0.000000 12 C 2.503766 0.000000 13 C 2.949981 1.487065 0.000000 14 C 3.445066 1.339951 2.498313 0.000000 15 H 4.270677 2.135762 2.788927 1.081521 0.000000 16 H 3.796099 2.135808 3.495912 1.080604 1.803768 17 C 4.089377 2.490598 1.341370 2.975667 2.746255 18 H 4.650368 2.778822 2.138065 2.744974 2.141092 19 H 4.779668 3.488901 2.134581 4.055702 3.774207 16 17 18 19 16 H 0.000000 17 C 4.056218 0.000000 18 H 3.774251 1.079621 0.000000 19 H 5.136245 1.080044 1.801052 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 -0.222641 -1.269095 1.591877 2 6 0 -0.268390 0.109664 1.455399 3 6 0 0.901654 -1.398210 -0.526972 4 6 0 0.387889 -2.051997 0.589258 5 1 0 -0.755740 -1.762991 2.404820 6 1 0 0.321221 -3.133851 0.621734 7 1 0 1.195174 -1.955061 -1.419138 8 1 0 -0.818201 0.718968 2.173358 9 16 0 -1.623513 0.122176 -0.439982 10 8 0 -1.882396 1.511609 -0.629997 11 8 0 -0.800450 -0.816082 -1.216554 12 6 0 1.421822 -0.011084 -0.390524 13 6 0 0.780510 0.802981 0.675955 14 6 0 2.411413 0.429322 -1.179335 15 1 0 2.835412 1.421509 -1.105312 16 1 0 2.866263 -0.168816 -1.955897 17 6 0 1.127795 2.070308 0.945303 18 1 0 1.894091 2.608353 0.407827 19 1 0 0.660456 2.661511 1.718975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2969690 1.0987700 0.9348209 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 349.4631939009 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002663 0.003373 -0.001406 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953593888016E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011285 0.000200951 0.000333731 2 6 0.000384201 -0.000372878 0.000403691 3 6 0.001147084 -0.000346204 0.000604023 4 6 0.000166177 0.000226998 -0.000590208 5 1 -0.000080084 -0.000052933 -0.000038181 6 1 -0.000142470 -0.000021853 -0.000095225 7 1 -0.000286710 0.000087724 0.000026368 8 1 -0.000021450 0.000027687 0.000007071 9 16 0.000071734 0.000252442 -0.000387910 10 8 -0.000247703 0.000053029 -0.000207052 11 8 -0.000481398 0.000107690 0.000099739 12 6 -0.000402638 -0.000207201 0.000118273 13 6 -0.000012055 -0.000033428 -0.000123686 14 6 -0.000025409 0.000025590 -0.000097930 15 1 0.000006679 0.000003875 0.000002787 16 1 0.000001912 0.000000084 -0.000008833 17 6 -0.000061444 0.000038859 -0.000047829 18 1 0.000002159 0.000003147 0.000002827 19 1 -0.000007300 0.000006421 -0.000001657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147084 RMS 0.000258059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001987044 RMS 0.000306147 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05554 0.00174 0.00902 0.01061 0.01313 Eigenvalues --- 0.01689 0.01816 0.01928 0.01993 0.02114 Eigenvalues --- 0.02371 0.02877 0.03411 0.04098 0.04435 Eigenvalues --- 0.04549 0.06461 0.07767 0.07953 0.08539 Eigenvalues --- 0.08595 0.10186 0.10467 0.10688 0.10808 Eigenvalues --- 0.10926 0.13647 0.14292 0.14898 0.15582 Eigenvalues --- 0.17877 0.18556 0.26038 0.26378 0.26850 Eigenvalues --- 0.26900 0.27272 0.27934 0.27993 0.28057 Eigenvalues --- 0.30987 0.36973 0.37480 0.39242 0.45851 Eigenvalues --- 0.50254 0.58136 0.60055 0.71056 0.75545 Eigenvalues --- 0.77072 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 D10 1 -0.75006 0.21157 -0.20278 0.20183 0.17812 D22 D4 D18 R12 D23 1 -0.17715 -0.17667 0.16341 0.16127 -0.15402 RFO step: Lambda0=2.926501212D-05 Lambda=-3.11368527D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00700351 RMS(Int)= 0.00004088 Iteration 2 RMS(Cart)= 0.00006140 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61964 -0.00029 0.00000 0.00199 0.00199 2.62163 R2 2.66641 0.00016 0.00000 -0.00223 -0.00223 2.66418 R3 2.06058 0.00003 0.00000 0.00001 0.00001 2.06059 R4 2.06059 0.00003 0.00000 0.00000 0.00000 2.06058 R5 2.79553 0.00010 0.00000 0.00022 0.00022 2.79574 R6 2.63029 -0.00035 0.00000 0.00217 0.00217 2.63246 R7 2.06335 -0.00015 0.00000 -0.00023 -0.00023 2.06312 R8 3.64063 0.00087 0.00000 -0.02038 -0.02038 3.62026 R9 2.81138 -0.00029 0.00000 0.00013 0.00013 2.81151 R10 2.04921 0.00002 0.00000 0.00004 0.00004 2.04924 R11 2.69487 0.00014 0.00000 0.00051 0.00051 2.69538 R12 2.77785 -0.00004 0.00000 0.00304 0.00304 2.78089 R13 2.81015 0.00005 0.00000 -0.00009 -0.00009 2.81006 R14 2.53214 0.00006 0.00000 0.00002 0.00002 2.53216 R15 2.53482 0.00002 0.00000 -0.00001 -0.00001 2.53481 R16 2.04378 0.00001 0.00000 0.00010 0.00010 2.04388 R17 2.04205 0.00001 0.00000 0.00005 0.00005 2.04209 R18 2.04019 0.00000 0.00000 -0.00005 -0.00005 2.04014 R19 2.04099 0.00001 0.00000 -0.00004 -0.00004 2.04095 A1 2.08999 -0.00021 0.00000 -0.00078 -0.00078 2.08921 A2 2.10338 0.00013 0.00000 -0.00032 -0.00032 2.10305 A3 2.08286 0.00008 0.00000 0.00089 0.00089 2.08375 A4 2.10317 0.00003 0.00000 -0.00106 -0.00107 2.10210 A5 2.08818 0.00004 0.00000 -0.00086 -0.00087 2.08731 A6 2.02923 -0.00001 0.00000 -0.00026 -0.00026 2.02897 A7 2.11174 -0.00017 0.00000 -0.00064 -0.00064 2.11110 A8 1.67384 0.00059 0.00000 -0.00069 -0.00069 1.67315 A9 2.08686 -0.00005 0.00000 -0.00044 -0.00044 2.08641 A10 1.67010 -0.00052 0.00000 -0.00084 -0.00084 1.66925 A11 2.04481 0.00024 0.00000 0.00090 0.00090 2.04571 A12 1.63084 -0.00016 0.00000 0.00220 0.00220 1.63304 A13 2.05888 0.00031 0.00000 -0.00029 -0.00030 2.05859 A14 2.10096 -0.00012 0.00000 0.00106 0.00106 2.10202 A15 2.11218 -0.00018 0.00000 -0.00107 -0.00107 2.11111 A16 2.28252 -0.00008 0.00000 -0.00168 -0.00168 2.28084 A17 2.09262 0.00199 0.00000 0.00332 0.00332 2.09593 A18 2.01021 0.00000 0.00000 -0.00037 -0.00038 2.00983 A19 2.10677 -0.00002 0.00000 0.00008 0.00008 2.10685 A20 2.16610 0.00002 0.00000 0.00034 0.00034 2.16644 A21 2.01206 0.00005 0.00000 -0.00070 -0.00070 2.01136 A22 2.11832 -0.00004 0.00000 0.00060 0.00060 2.11892 A23 2.15264 -0.00001 0.00000 0.00013 0.00014 2.15278 A24 2.15408 0.00000 0.00000 -0.00010 -0.00010 2.15398 A25 2.15554 0.00000 0.00000 0.00008 0.00008 2.15562 A26 1.97357 0.00000 0.00000 0.00002 0.00002 1.97358 A27 2.15874 0.00000 0.00000 0.00008 0.00008 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97245 0.00000 0.00000 -0.00008 -0.00008 1.97238 D1 3.04024 -0.00004 0.00000 0.00097 0.00097 3.04121 D2 -0.48784 0.00013 0.00000 -0.00554 -0.00554 -0.49337 D3 0.02594 0.00001 0.00000 0.00289 0.00288 0.02882 D4 2.78104 0.00018 0.00000 -0.00362 -0.00362 2.77742 D5 -0.02398 0.00009 0.00000 0.00106 0.00106 -0.02292 D6 -3.00720 0.00003 0.00000 0.00329 0.00330 -3.00390 D7 2.99183 0.00004 0.00000 -0.00092 -0.00092 2.99091 D8 0.00861 -0.00002 0.00000 0.00131 0.00131 0.00993 D9 0.47367 -0.00021 0.00000 0.00639 0.00639 0.48006 D10 -2.64917 -0.00012 0.00000 0.00423 0.00423 -2.64494 D11 -3.03851 -0.00004 0.00000 -0.00001 -0.00001 -3.03853 D12 0.12183 0.00004 0.00000 -0.00218 -0.00218 0.11965 D13 -2.91882 -0.00002 0.00000 0.00186 0.00186 -2.91696 D14 0.06333 0.00005 0.00000 -0.00019 -0.00019 0.06315 D15 -1.16867 -0.00031 0.00000 0.00028 0.00028 -1.16839 D16 1.81348 -0.00024 0.00000 -0.00176 -0.00176 1.81172 D17 0.53050 -0.00016 0.00000 0.00236 0.00236 0.53286 D18 -2.77053 -0.00009 0.00000 0.00031 0.00031 -2.77022 D19 1.11212 0.00050 0.00000 0.01429 0.01429 1.12641 D20 -3.04101 0.00033 0.00000 0.01335 0.01335 -3.02766 D21 -0.98598 0.00049 0.00000 0.01448 0.01448 -0.97149 D22 -0.50967 0.00009 0.00000 -0.00120 -0.00120 -0.51087 D23 2.61656 0.00003 0.00000 0.00214 0.00214 2.61870 D24 2.92806 0.00003 0.00000 -0.00046 -0.00046 2.92760 D25 -0.22889 -0.00002 0.00000 0.00288 0.00288 -0.22602 D26 1.21432 0.00067 0.00000 -0.00079 -0.00079 1.21353 D27 -1.94264 0.00062 0.00000 0.00255 0.00255 -1.94009 D28 1.84368 0.00060 0.00000 0.00168 0.00168 1.84536 D29 0.01253 0.00016 0.00000 -0.00290 -0.00290 0.00963 D30 3.13495 0.00008 0.00000 -0.00068 -0.00068 3.13427 D31 -3.11311 0.00022 0.00000 -0.00636 -0.00636 -3.11948 D32 0.00931 0.00013 0.00000 -0.00415 -0.00415 0.00517 D33 -3.12027 0.00003 0.00000 -0.00223 -0.00223 -3.12250 D34 0.02387 0.00003 0.00000 -0.00261 -0.00261 0.02126 D35 0.00453 -0.00003 0.00000 0.00141 0.00141 0.00594 D36 -3.13451 -0.00003 0.00000 0.00103 0.00103 -3.13348 D37 3.13019 -0.00005 0.00000 0.00124 0.00124 3.13144 D38 -0.02211 -0.00005 0.00000 0.00172 0.00172 -0.02039 D39 0.00890 0.00004 0.00000 -0.00109 -0.00109 0.00780 D40 3.13978 0.00004 0.00000 -0.00062 -0.00062 3.13916 Item Value Threshold Converged? Maximum Force 0.001987 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.042647 0.001800 NO RMS Displacement 0.007011 0.001200 NO Predicted change in Energy=-9.403705D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102773 -1.318448 1.571440 2 6 0 -0.260405 0.055357 1.459924 3 6 0 0.996940 -1.318610 -0.563900 4 6 0 0.552708 -2.031812 0.547205 5 1 0 -0.584170 -1.866709 2.381797 6 1 0 0.571341 -3.116009 0.558096 7 1 0 1.318903 -1.834664 -1.470519 8 1 0 -0.845662 0.605935 2.197041 9 16 0 -1.627236 0.006277 -0.419862 10 8 0 -1.994386 1.372494 -0.601739 11 8 0 -0.746639 -0.864400 -1.214862 12 6 0 1.409979 0.102013 -0.406613 13 6 0 0.722759 0.843009 0.684201 14 6 0 2.348202 0.633996 -1.201742 15 1 0 2.693446 1.655291 -1.114788 16 1 0 2.836166 0.088121 -1.996520 17 6 0 0.974727 2.127956 0.975200 18 1 0 1.690178 2.734020 0.440089 19 1 0 0.473560 2.666030 1.766251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387308 0.000000 3 C 2.401883 2.750375 0.000000 4 C 1.409823 2.418777 1.393037 0.000000 5 H 1.090418 2.156156 3.387839 2.164596 0.000000 6 H 2.170834 3.400391 2.161169 1.084412 2.494362 7 H 3.397228 3.828040 1.091756 2.167287 4.296866 8 H 2.155577 1.090415 3.836907 3.411027 2.493288 9 S 2.836224 2.324701 2.943191 3.137066 3.527798 10 O 3.942344 2.998666 4.023867 4.404209 4.624136 11 O 2.895549 2.869993 1.915757 2.481135 3.737242 12 C 2.866849 2.505259 1.487787 2.489557 3.953192 13 C 2.478021 1.479443 2.511081 2.883102 3.454340 14 C 4.184477 3.771488 2.458744 3.659118 5.262517 15 H 4.886490 4.232513 3.467809 4.575993 5.947551 16 H 4.831784 4.640780 2.722875 4.022293 5.889798 17 C 3.659809 2.460930 3.774671 4.202969 4.512873 18 H 4.573524 3.466998 4.232303 4.900864 5.487221 19 H 4.030654 2.729131 4.645523 4.854076 4.695041 6 7 8 9 10 6 H 0.000000 7 H 2.513160 0.000000 8 H 4.306612 4.908448 0.000000 9 S 3.941930 3.629419 2.796181 0.000000 10 O 5.298569 4.692390 3.120953 1.426333 0.000000 11 O 3.154393 2.296353 3.716554 1.471583 2.633721 12 C 3.462607 2.211540 3.481504 3.038753 3.638942 13 C 3.963919 3.488286 2.191993 2.727921 3.052355 14 C 4.507417 2.688118 4.664041 4.099936 4.445610 15 H 5.483355 3.767719 4.959299 4.676587 4.724295 16 H 4.682088 2.505168 5.604458 4.734397 5.189341 17 C 5.275971 4.669299 2.668943 3.635648 3.445736 18 H 5.957228 4.965999 3.747814 4.380107 4.063886 19 H 5.907722 5.607810 2.483932 4.033202 3.656688 11 12 13 14 15 11 O 0.000000 12 C 2.497643 0.000000 13 C 2.946322 1.487018 0.000000 14 C 3.438517 1.339962 2.498506 0.000000 15 H 4.265331 2.135760 2.789225 1.081573 0.000000 16 H 3.788770 2.135885 3.496086 1.080630 1.803841 17 C 4.088235 2.490642 1.341364 2.976143 2.746899 18 H 4.650330 2.779006 2.138087 2.745670 2.141925 19 H 4.779106 3.488897 2.134558 4.056159 3.774900 16 17 18 19 16 H 0.000000 17 C 4.056723 0.000000 18 H 3.775067 1.079597 0.000000 19 H 5.136728 1.080025 1.800969 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 -0.214850 -1.287076 1.583925 2 6 0 -0.268416 0.093452 1.457848 3 6 0 0.900287 -1.391096 -0.540856 4 6 0 0.394369 -2.057783 0.572756 5 1 0 -0.742889 -1.789585 2.394895 6 1 0 0.331844 -3.140179 0.594148 7 1 0 1.190655 -1.938962 -1.439444 8 1 0 -0.817280 0.693665 2.184137 9 16 0 -1.618711 0.127339 -0.434185 10 8 0 -1.881157 1.515220 -0.632520 11 8 0 -0.798758 -0.814695 -1.212521 12 6 0 1.416938 -0.003729 -0.393222 13 6 0 0.777554 0.797578 0.683958 14 6 0 2.399159 0.448610 -1.184504 15 1 0 2.818981 1.442125 -1.104031 16 1 0 2.851859 -0.140240 -1.969412 17 6 0 1.122292 2.063039 0.965067 18 1 0 1.885650 2.608528 0.430974 19 1 0 0.655876 2.645058 1.746197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2942129 1.1023226 0.9373516 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 349.5697421905 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004013 -0.000717 -0.001114 Ang= -0.48 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) = 0.953699778040E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017479 -0.000259311 -0.000047150 2 6 -0.000091069 0.000324198 -0.000158853 3 6 -0.000127139 0.000089006 -0.000227926 4 6 -0.000046301 -0.000037087 0.000242697 5 1 -0.000002946 -0.000004794 -0.000004618 6 1 -0.000015218 -0.000010628 -0.000004791 7 1 -0.000000989 0.000004044 0.000001665 8 1 -0.000005170 -0.000004380 0.000013172 9 16 -0.000305086 -0.000045750 0.000165311 10 8 0.000126204 -0.000002416 0.000118345 11 8 0.000352450 -0.000094476 -0.000132613 12 6 0.000020742 -0.000018916 0.000038507 13 6 0.000093851 0.000043967 0.000014144 14 6 -0.000002869 0.000005224 0.000006425 15 1 -0.000001080 0.000002777 -0.000001586 16 1 0.000001434 -0.000001049 -0.000000374 17 6 -0.000014457 0.000007760 -0.000021046 18 1 -0.000003839 0.000002230 -0.000002474 19 1 0.000004002 -0.000000399 0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352450 RMS 0.000107992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492294 RMS 0.000107840 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06524 0.00163 0.00921 0.01061 0.01302 Eigenvalues --- 0.01685 0.01777 0.01921 0.01993 0.02106 Eigenvalues --- 0.02380 0.02875 0.03940 0.04381 0.04488 Eigenvalues --- 0.04555 0.06507 0.07765 0.08013 0.08539 Eigenvalues --- 0.08595 0.10204 0.10464 0.10690 0.10810 Eigenvalues --- 0.10923 0.13654 0.14383 0.14900 0.15611 Eigenvalues --- 0.17881 0.19078 0.26042 0.26380 0.26850 Eigenvalues --- 0.26900 0.27273 0.27934 0.27998 0.28064 Eigenvalues --- 0.31614 0.37022 0.37477 0.39291 0.45870 Eigenvalues --- 0.50262 0.58143 0.60374 0.71017 0.75544 Eigenvalues --- 0.77072 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 R12 1 -0.76041 0.21275 -0.19940 0.18473 0.16828 D10 D4 D22 D18 R2 1 0.16799 -0.16682 -0.15705 0.13592 -0.13195 RFO step: Lambda0=2.246667556D-06 Lambda=-5.55672850D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238180 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62163 0.00032 0.00000 -0.00019 -0.00019 2.62145 R2 2.66418 -0.00002 0.00000 0.00046 0.00046 2.66464 R3 2.06059 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06058 0.00001 0.00000 0.00005 0.00005 2.06063 R5 2.79574 -0.00002 0.00000 -0.00007 -0.00007 2.79567 R6 2.63246 0.00015 0.00000 -0.00040 -0.00040 2.63206 R7 2.06312 0.00000 0.00000 -0.00008 -0.00008 2.06303 R8 3.62026 -0.00024 0.00000 0.00385 0.00385 3.62411 R9 2.81151 0.00005 0.00000 -0.00018 -0.00018 2.81133 R10 2.04924 0.00001 0.00000 0.00005 0.00005 2.04929 R11 2.69538 -0.00005 0.00000 -0.00004 -0.00004 2.69534 R12 2.78089 0.00023 0.00000 -0.00025 -0.00025 2.78064 R13 2.81006 -0.00007 0.00000 -0.00010 -0.00010 2.80995 R14 2.53216 0.00000 0.00000 0.00006 0.00006 2.53222 R15 2.53481 0.00000 0.00000 0.00001 0.00001 2.53482 R16 2.04388 0.00000 0.00000 -0.00002 -0.00002 2.04386 R17 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.04014 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04095 0.00000 0.00000 0.00001 0.00001 2.04096 A1 2.08921 0.00003 0.00000 0.00009 0.00009 2.08929 A2 2.10305 -0.00001 0.00000 0.00011 0.00011 2.10316 A3 2.08375 -0.00002 0.00000 -0.00023 -0.00023 2.08352 A4 2.10210 -0.00002 0.00000 0.00007 0.00007 2.10217 A5 2.08731 0.00001 0.00000 0.00046 0.00046 2.08777 A6 2.02897 0.00000 0.00000 0.00004 0.00004 2.02900 A7 2.11110 0.00009 0.00000 0.00033 0.00033 2.11144 A8 1.67315 -0.00022 0.00000 -0.00014 -0.00014 1.67301 A9 2.08641 0.00003 0.00000 0.00022 0.00022 2.08664 A10 1.66925 0.00012 0.00000 -0.00091 -0.00091 1.66834 A11 2.04571 -0.00010 0.00000 -0.00004 -0.00004 2.04567 A12 1.63304 0.00007 0.00000 -0.00068 -0.00068 1.63236 A13 2.05859 -0.00011 0.00000 0.00010 0.00009 2.05868 A14 2.10202 0.00005 0.00000 -0.00025 -0.00025 2.10177 A15 2.11111 0.00005 0.00000 0.00004 0.00004 2.11115 A16 2.28084 0.00007 0.00000 0.00017 0.00017 2.28101 A17 2.09593 -0.00049 0.00000 0.00019 0.00019 2.09612 A18 2.00983 0.00010 0.00000 0.00030 0.00030 2.01013 A19 2.10685 -0.00004 0.00000 -0.00012 -0.00012 2.10672 A20 2.16644 -0.00006 0.00000 -0.00017 -0.00017 2.16627 A21 2.01136 -0.00007 0.00000 0.00001 0.00000 2.01137 A22 2.11892 0.00004 0.00000 -0.00004 -0.00004 2.11888 A23 2.15278 0.00002 0.00000 0.00005 0.00005 2.15282 A24 2.15398 0.00000 0.00000 0.00001 0.00001 2.15399 A25 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A26 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97358 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A29 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 D1 3.04121 0.00000 0.00000 -0.00028 -0.00028 3.04093 D2 -0.49337 -0.00001 0.00000 0.00137 0.00137 -0.49200 D3 0.02882 0.00000 0.00000 0.00000 0.00000 0.02882 D4 2.77742 -0.00001 0.00000 0.00165 0.00165 2.77908 D5 -0.02292 -0.00003 0.00000 0.00028 0.00028 -0.02264 D6 -3.00390 0.00000 0.00000 0.00108 0.00108 -3.00282 D7 2.99091 -0.00003 0.00000 0.00002 0.00002 2.99093 D8 0.00993 0.00001 0.00000 0.00082 0.00082 0.01075 D9 0.48006 0.00004 0.00000 -0.00209 -0.00209 0.47798 D10 -2.64494 -0.00001 0.00000 -0.00273 -0.00273 -2.64767 D11 -3.03853 0.00003 0.00000 -0.00050 -0.00050 -3.03903 D12 0.11965 -0.00003 0.00000 -0.00114 -0.00114 0.11851 D13 -2.91696 0.00003 0.00000 0.00069 0.00069 -2.91627 D14 0.06315 -0.00001 0.00000 -0.00015 -0.00015 0.06300 D15 -1.16839 0.00005 0.00000 -0.00041 -0.00041 -1.16880 D16 1.81172 0.00001 0.00000 -0.00125 -0.00125 1.81047 D17 0.53286 0.00001 0.00000 -0.00124 -0.00124 0.53162 D18 -2.77022 -0.00003 0.00000 -0.00208 -0.00208 -2.77229 D19 1.12641 -0.00026 0.00000 -0.00485 -0.00485 1.12156 D20 -3.02766 -0.00019 0.00000 -0.00470 -0.00470 -3.03236 D21 -0.97149 -0.00027 0.00000 -0.00495 -0.00495 -0.97644 D22 -0.51087 -0.00001 0.00000 0.00039 0.00039 -0.51048 D23 2.61870 0.00003 0.00000 0.00095 0.00095 2.61965 D24 2.92760 -0.00006 0.00000 -0.00153 -0.00153 2.92607 D25 -0.22602 -0.00002 0.00000 -0.00097 -0.00097 -0.22699 D26 1.21353 -0.00021 0.00000 -0.00014 -0.00014 1.21339 D27 -1.94009 -0.00018 0.00000 0.00042 0.00042 -1.93967 D28 1.84536 -0.00033 0.00000 -0.00330 -0.00330 1.84206 D29 0.00963 -0.00006 0.00000 0.00117 0.00117 0.01080 D30 3.13427 0.00000 0.00000 0.00182 0.00182 3.13610 D31 -3.11948 -0.00010 0.00000 0.00059 0.00059 -3.11889 D32 0.00517 -0.00004 0.00000 0.00124 0.00124 0.00641 D33 -3.12250 -0.00002 0.00000 -0.00023 -0.00023 -3.12274 D34 0.02126 -0.00002 0.00000 -0.00036 -0.00036 0.02091 D35 0.00594 0.00002 0.00000 0.00038 0.00038 0.00632 D36 -3.13348 0.00002 0.00000 0.00026 0.00026 -3.13322 D37 3.13144 0.00003 0.00000 0.00037 0.00037 3.13181 D38 -0.02039 0.00003 0.00000 0.00034 0.00034 -0.02006 D39 0.00780 -0.00002 0.00000 -0.00032 -0.00032 0.00749 D40 3.13916 -0.00003 0.00000 -0.00036 -0.00036 3.13880 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.015554 0.001800 NO RMS Displacement 0.002383 0.001200 NO Predicted change in Energy=-1.654986D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103158 -1.318211 1.570938 2 6 0 -0.259543 0.055685 1.460026 3 6 0 0.998112 -1.318758 -0.563708 4 6 0 0.552354 -2.031859 0.546584 5 1 0 -0.585628 -1.866601 2.380573 6 1 0 0.569005 -3.116121 0.556727 7 1 0 1.319576 -1.834393 -1.470688 8 1 0 -0.844939 0.606442 2.196935 9 16 0 -1.629519 0.003444 -0.419448 10 8 0 -1.995005 1.371101 -0.593508 11 8 0 -0.746468 -0.862555 -1.216593 12 6 0 1.411201 0.101716 -0.406108 13 6 0 0.723375 0.843199 0.683920 14 6 0 2.349800 0.633575 -1.200926 15 1 0 2.695050 1.654860 -1.113968 16 1 0 2.838153 0.087547 -1.995351 17 6 0 0.974056 2.128714 0.973536 18 1 0 1.689053 2.734859 0.437904 19 1 0 0.472164 2.667200 1.763856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387209 0.000000 3 C 2.401980 2.750689 0.000000 4 C 1.410068 2.418965 1.392824 0.000000 5 H 1.090421 2.156137 3.387795 2.164678 0.000000 6 H 2.170923 3.400411 2.161022 1.084437 2.494172 7 H 3.397368 3.828198 1.091711 2.167259 4.296866 8 H 2.155551 1.090439 3.837236 3.411263 2.493373 9 S 2.835170 2.326368 2.945076 3.136279 3.525181 10 O 3.936536 2.993184 4.024299 4.401021 4.616733 11 O 2.896861 2.871332 1.917796 2.482540 3.738126 12 C 2.866738 2.505186 1.487693 2.489454 3.953124 13 C 2.478235 1.479407 2.511198 2.883412 3.454727 14 C 4.184460 3.771378 2.458600 3.659117 5.262581 15 H 4.886496 4.232307 3.467678 4.576076 5.947718 16 H 4.831758 4.640729 2.722692 4.022212 5.889795 17 C 3.660406 2.460871 3.774754 4.203628 4.513857 18 H 4.574184 3.466948 4.232309 4.901581 5.488312 19 H 4.031341 2.729050 4.645647 4.854826 4.696234 6 7 8 9 10 6 H 0.000000 7 H 2.513284 0.000000 8 H 4.306622 4.908591 0.000000 9 S 3.939303 3.630416 2.797254 0.000000 10 O 5.294558 4.693729 3.113507 1.426311 0.000000 11 O 3.154947 2.297297 3.717502 1.471453 2.633686 12 C 3.462776 2.211391 3.481486 3.042337 3.639876 13 C 3.964369 3.488165 2.192003 2.731066 3.049606 14 C 4.507859 2.687936 4.663963 4.103992 4.448622 15 H 5.483935 3.767501 4.959110 4.680964 4.727369 16 H 4.682480 2.505035 5.604434 4.738210 5.193467 17 C 5.276939 4.669030 2.668849 3.638101 3.441646 18 H 5.958405 4.965612 3.747727 4.382761 4.061518 19 H 5.908751 5.607560 2.483755 4.034784 3.650200 11 12 13 14 15 11 O 0.000000 12 C 2.498448 0.000000 13 C 2.946521 1.486964 0.000000 14 C 3.438827 1.339992 2.498369 0.000000 15 H 4.265203 2.135787 2.789032 1.081565 0.000000 16 H 3.789283 2.135904 3.495968 1.080623 1.803825 17 C 4.087121 2.490629 1.341368 2.975970 2.746640 18 H 4.648711 2.779028 2.138091 2.745495 2.141666 19 H 4.777794 3.488873 2.134560 4.055993 3.774642 16 17 18 19 16 H 0.000000 17 C 4.056540 0.000000 18 H 3.774841 1.079599 0.000000 19 H 5.136551 1.080031 1.800984 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 -0.220184 -1.281689 1.586034 2 6 0 -0.269649 0.098594 1.456718 3 6 0 0.899947 -1.394126 -0.535798 4 6 0 0.389324 -2.056598 0.577913 5 1 0 -0.751659 -1.781032 2.396719 6 1 0 0.322720 -3.138733 0.601377 7 1 0 1.190363 -1.944543 -1.432756 8 1 0 -0.818745 0.702017 2.180203 9 16 0 -1.619977 0.126986 -0.437429 10 8 0 -1.877738 1.516228 -0.632183 11 8 0 -0.797652 -0.814281 -1.213941 12 6 0 1.419028 -0.007496 -0.390732 13 6 0 0.778753 0.798486 0.682349 14 6 0 2.403844 0.440660 -1.181220 15 1 0 2.825429 1.433578 -1.102721 16 1 0 2.857149 -0.151369 -1.963373 17 6 0 1.124195 2.064697 0.959202 18 1 0 1.889077 2.607378 0.424425 19 1 0 0.656858 2.650189 1.737187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949979 1.1018452 0.9367998 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 349.5621717303 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001207 0.000649 0.000817 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953559865422E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006270 -0.000053077 -0.000021135 2 6 0.000005186 0.000016500 0.000025432 3 6 0.000013485 0.000017505 -0.000012380 4 6 -0.000021822 -0.000002631 0.000045539 5 1 -0.000001167 -0.000002161 -0.000000708 6 1 0.000004871 -0.000000420 0.000009025 7 1 0.000008777 -0.000013880 0.000004868 8 1 -0.000002888 0.000002146 -0.000003202 9 16 0.000046823 0.000030044 0.000092158 10 8 -0.000034884 0.000014328 -0.000025885 11 8 -0.000005314 -0.000008959 -0.000080221 12 6 -0.000011460 0.000008868 -0.000030168 13 6 -0.000015283 -0.000006790 -0.000013936 14 6 0.000012962 -0.000004124 0.000014614 15 1 0.000000408 -0.000000211 0.000000283 16 1 -0.000001377 0.000000725 -0.000001050 17 6 -0.000002813 0.000001796 -0.000002063 18 1 0.000000004 0.000000050 -0.000000107 19 1 -0.000001778 0.000000290 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092158 RMS 0.000022986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096664 RMS 0.000019479 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05753 0.00060 0.00913 0.01046 0.01224 Eigenvalues --- 0.01685 0.01819 0.01927 0.01990 0.02095 Eigenvalues --- 0.02421 0.02874 0.03994 0.04412 0.04541 Eigenvalues --- 0.05004 0.06512 0.07763 0.08182 0.08540 Eigenvalues --- 0.08595 0.10209 0.10465 0.10690 0.10811 Eigenvalues --- 0.10925 0.13659 0.14434 0.14900 0.15624 Eigenvalues --- 0.17889 0.19683 0.26044 0.26390 0.26850 Eigenvalues --- 0.26900 0.27269 0.27934 0.28008 0.28068 Eigenvalues --- 0.31866 0.37054 0.37469 0.39319 0.45864 Eigenvalues --- 0.50274 0.58183 0.60572 0.70971 0.75543 Eigenvalues --- 0.77070 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 D4 1 -0.77227 0.20996 -0.19778 0.17416 -0.16254 R12 D10 D22 R2 D18 1 0.16049 0.16025 -0.14797 -0.12684 0.12186 RFO step: Lambda0=2.442014334D-10 Lambda=-1.23539503D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00876674 RMS(Int)= 0.00001630 Iteration 2 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62145 0.00002 0.00000 0.00013 0.00013 2.62158 R2 2.66464 -0.00004 0.00000 -0.00040 -0.00040 2.66424 R3 2.06060 0.00000 0.00000 0.00003 0.00003 2.06063 R4 2.06063 0.00000 0.00000 -0.00001 -0.00001 2.06062 R5 2.79567 0.00001 0.00000 0.00013 0.00013 2.79580 R6 2.63206 0.00005 0.00000 0.00028 0.00028 2.63234 R7 2.06303 0.00001 0.00000 0.00004 0.00004 2.06308 R8 3.62411 0.00001 0.00000 -0.00339 -0.00339 3.62072 R9 2.81133 -0.00001 0.00000 0.00016 0.00015 2.81148 R10 2.04929 0.00000 0.00000 -0.00004 -0.00004 2.04925 R11 2.69534 0.00003 0.00000 -0.00001 -0.00001 2.69533 R12 2.78064 0.00005 0.00000 0.00021 0.00021 2.78085 R13 2.80995 0.00001 0.00000 0.00009 0.00009 2.81004 R14 2.53222 0.00000 0.00000 -0.00012 -0.00012 2.53210 R15 2.53482 0.00000 0.00000 0.00003 0.00003 2.53485 R16 2.04386 0.00000 0.00000 -0.00002 -0.00002 2.04384 R17 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 R18 2.04015 0.00000 0.00000 0.00001 0.00001 2.04015 R19 2.04096 0.00000 0.00000 0.00003 0.00003 2.04099 A1 2.08929 -0.00001 0.00000 0.00014 0.00014 2.08943 A2 2.10316 0.00001 0.00000 -0.00022 -0.00022 2.10294 A3 2.08352 0.00000 0.00000 0.00007 0.00008 2.08360 A4 2.10217 0.00000 0.00000 -0.00023 -0.00023 2.10194 A5 2.08777 0.00000 0.00000 0.00063 0.00063 2.08840 A6 2.02900 0.00000 0.00000 -0.00019 -0.00019 2.02882 A7 2.11144 -0.00002 0.00000 0.00004 0.00004 2.11147 A8 1.67301 0.00002 0.00000 0.00194 0.00194 1.67495 A9 2.08664 0.00001 0.00000 -0.00130 -0.00131 2.08533 A10 1.66834 0.00003 0.00000 -0.00095 -0.00095 1.66738 A11 2.04567 0.00001 0.00000 0.00053 0.00053 2.04620 A12 1.63236 -0.00005 0.00000 0.00146 0.00146 1.63382 A13 2.05868 0.00001 0.00000 -0.00020 -0.00020 2.05848 A14 2.10177 -0.00001 0.00000 0.00009 0.00009 2.10186 A15 2.11115 0.00000 0.00000 0.00005 0.00005 2.11120 A16 2.28101 -0.00001 0.00000 0.00031 0.00031 2.28133 A17 2.09612 -0.00010 0.00000 0.00002 0.00002 2.09614 A18 2.01013 -0.00002 0.00000 -0.00034 -0.00036 2.00978 A19 2.10672 0.00001 0.00000 0.00008 0.00009 2.10681 A20 2.16627 0.00001 0.00000 0.00024 0.00024 2.16651 A21 2.01137 0.00001 0.00000 0.00004 0.00003 2.01139 A22 2.11888 -0.00001 0.00000 0.00019 0.00019 2.11907 A23 2.15282 -0.00001 0.00000 -0.00021 -0.00020 2.15262 A24 2.15399 0.00000 0.00000 0.00001 0.00001 2.15400 A25 2.15562 0.00000 0.00000 0.00001 0.00001 2.15563 A26 1.97358 0.00000 0.00000 -0.00002 -0.00002 1.97355 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A29 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 D1 3.04093 0.00000 0.00000 -0.00019 -0.00019 3.04074 D2 -0.49200 0.00000 0.00000 0.00038 0.00038 -0.49162 D3 0.02882 0.00000 0.00000 -0.00016 -0.00016 0.02867 D4 2.77908 0.00001 0.00000 0.00041 0.00041 2.77949 D5 -0.02264 0.00001 0.00000 0.00203 0.00203 -0.02061 D6 -3.00282 0.00001 0.00000 0.00247 0.00247 -3.00035 D7 2.99093 0.00000 0.00000 0.00198 0.00198 2.99291 D8 0.01075 0.00000 0.00000 0.00242 0.00242 0.01317 D9 0.47798 -0.00001 0.00000 -0.00752 -0.00752 0.47046 D10 -2.64767 -0.00001 0.00000 -0.00882 -0.00882 -2.65649 D11 -3.03903 0.00000 0.00000 -0.00699 -0.00699 -3.04602 D12 0.11851 0.00000 0.00000 -0.00830 -0.00830 0.11022 D13 -2.91627 0.00000 0.00000 -0.00031 -0.00031 -2.91658 D14 0.06300 0.00000 0.00000 -0.00075 -0.00075 0.06225 D15 -1.16880 0.00004 0.00000 -0.00021 -0.00021 -1.16901 D16 1.81047 0.00004 0.00000 -0.00066 -0.00065 1.80981 D17 0.53162 0.00000 0.00000 0.00239 0.00239 0.53401 D18 -2.77229 -0.00001 0.00000 0.00195 0.00195 -2.77035 D19 1.12156 0.00002 0.00000 -0.00461 -0.00461 1.11694 D20 -3.03236 0.00001 0.00000 -0.00440 -0.00440 -3.03676 D21 -0.97644 0.00002 0.00000 -0.00377 -0.00377 -0.98021 D22 -0.51048 0.00000 0.00000 -0.00940 -0.00939 -0.51987 D23 2.61965 0.00000 0.00000 -0.01124 -0.01124 2.60841 D24 2.92607 0.00000 0.00000 -0.00673 -0.00673 2.91934 D25 -0.22699 0.00000 0.00000 -0.00857 -0.00857 -0.23556 D26 1.21339 0.00000 0.00000 -0.00649 -0.00649 1.20690 D27 -1.93967 -0.00001 0.00000 -0.00833 -0.00833 -1.94800 D28 1.84206 0.00008 0.00000 0.00971 0.00971 1.85177 D29 0.01080 0.00001 0.00000 0.01140 0.01140 0.02219 D30 3.13610 0.00001 0.00000 0.01273 0.01273 -3.13436 D31 -3.11889 0.00001 0.00000 0.01331 0.01331 -3.10557 D32 0.00641 0.00001 0.00000 0.01465 0.01465 0.02106 D33 -3.12274 0.00000 0.00000 0.00201 0.00201 -3.12072 D34 0.02091 0.00000 0.00000 0.00176 0.00176 0.02267 D35 0.00632 0.00000 0.00000 -0.00001 -0.00001 0.00631 D36 -3.13322 0.00000 0.00000 -0.00026 -0.00026 -3.13347 D37 3.13181 0.00000 0.00000 0.00128 0.00128 3.13309 D38 -0.02006 0.00000 0.00000 0.00113 0.00113 -0.01893 D39 0.00749 0.00000 0.00000 -0.00013 -0.00013 0.00735 D40 3.13880 0.00000 0.00000 -0.00029 -0.00029 3.13851 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.026492 0.001800 NO RMS Displacement 0.008767 0.001200 NO Predicted change in Energy=-6.174555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099588 -1.319670 1.570595 2 6 0 -0.256320 0.054431 1.461859 3 6 0 0.994289 -1.317543 -0.567621 4 6 0 0.551171 -2.032338 0.542825 5 1 0 -0.578645 -1.868693 2.381847 6 1 0 0.565764 -3.116627 0.550554 7 1 0 1.312130 -1.831771 -1.476703 8 1 0 -0.838570 0.604212 2.201977 9 16 0 -1.630551 0.005683 -0.413020 10 8 0 -2.003397 1.371743 -0.583929 11 8 0 -0.748636 -0.856216 -1.216050 12 6 0 1.412650 0.101021 -0.406005 13 6 0 0.722536 0.843430 0.682009 14 6 0 2.358657 0.629530 -1.194144 15 1 0 2.709069 1.648654 -1.102757 16 1 0 2.848657 0.082644 -1.986955 17 6 0 0.966989 2.131492 0.965643 18 1 0 1.678056 2.738978 0.426304 19 1 0 0.463377 2.670885 1.754270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387279 0.000000 3 C 2.401779 2.750477 0.000000 4 C 1.409856 2.418940 1.392974 0.000000 5 H 1.090436 2.156079 3.387809 2.164547 0.000000 6 H 2.170767 3.400280 2.161169 1.084414 2.494121 7 H 3.397238 3.827916 1.091734 2.167437 4.297069 8 H 2.155473 1.090436 3.837081 3.411094 2.493026 9 S 2.834632 2.325093 2.943571 3.134818 3.525773 10 O 3.938295 2.995470 4.027238 4.402632 4.618027 11 O 2.898525 2.871036 1.916003 2.483225 3.741506 12 C 2.865689 2.505304 1.487774 2.488704 3.951854 13 C 2.478805 1.479474 2.511022 2.884230 3.455160 14 C 4.181642 3.771365 2.458684 3.656448 5.258952 15 H 4.883269 4.232296 3.467732 4.573201 5.943337 16 H 4.828540 4.640689 2.722814 4.018878 5.885622 17 C 3.662523 2.461076 3.774585 4.205849 4.516204 18 H 4.576248 3.467128 4.232114 4.903968 5.490672 19 H 4.034253 2.729340 4.645493 4.857532 4.699727 6 7 8 9 10 6 H 0.000000 7 H 2.513501 0.000000 8 H 4.306274 4.908382 0.000000 9 S 3.937142 3.628640 2.797084 0.000000 10 O 5.294630 4.695985 3.115637 1.426305 0.000000 11 O 3.155629 2.294865 3.718044 1.471564 2.633971 12 C 3.462005 2.211828 3.481776 3.044702 3.649078 13 C 3.965338 3.487745 2.191935 2.727256 3.051626 14 C 4.504678 2.689435 4.664391 4.112556 4.466627 15 H 5.480428 3.768904 4.959624 4.691203 4.749020 16 H 4.678235 2.507241 5.604894 4.748315 5.212743 17 C 5.279776 4.668151 2.668548 3.628634 3.435343 18 H 5.961605 4.964583 3.747485 4.372899 4.054997 19 H 5.912250 5.606557 2.483273 4.023056 3.638669 11 12 13 14 15 11 O 0.000000 12 C 2.498726 0.000000 13 C 2.942069 1.487012 0.000000 14 C 3.444298 1.339931 2.498519 0.000000 15 H 4.271174 2.135728 2.789281 1.081552 0.000000 16 H 3.796876 2.135851 3.496078 1.080617 1.803796 17 C 4.077934 2.490551 1.341383 2.976124 2.747044 18 H 4.638058 2.778848 2.138108 2.745695 2.142386 19 H 4.767831 3.488855 2.134596 4.056151 3.775008 16 17 18 19 16 H 0.000000 17 C 4.056636 0.000000 18 H 3.774949 1.079603 0.000000 19 H 5.136664 1.080047 1.800993 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 -0.206741 -1.285029 1.584965 2 6 0 -0.272348 0.094696 1.456137 3 6 0 0.915366 -1.383367 -0.536296 4 6 0 0.410968 -2.052512 0.576451 5 1 0 -0.731964 -1.790587 2.395892 6 1 0 0.355011 -3.135259 0.598398 7 1 0 1.212086 -1.929647 -1.433747 8 1 0 -0.828172 0.691226 2.180196 9 16 0 -1.619950 0.109024 -0.438546 10 8 0 -1.900829 1.493854 -0.632701 11 8 0 -0.784494 -0.819210 -1.216938 12 6 0 1.422608 0.007242 -0.386692 13 6 0 0.766703 0.807783 0.681074 14 6 0 2.412087 0.462422 -1.167178 15 1 0 2.826595 1.457893 -1.083661 16 1 0 2.876804 -0.125977 -1.945353 17 6 0 1.090206 2.081127 0.951723 18 1 0 1.846844 2.633770 0.415413 19 1 0 0.611481 2.662873 1.725606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2975124 1.1012958 0.9352898 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 349.5573866408 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000163 0.001248 -0.005848 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953663887924E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027848 -0.000182087 0.000011059 2 6 -0.000013714 0.000201880 -0.000132172 3 6 -0.000034472 0.000098268 -0.000189320 4 6 -0.000147784 -0.000052400 0.000118515 5 1 -0.000003012 -0.000002061 0.000002015 6 1 0.000039591 -0.000007511 0.000018288 7 1 0.000036005 0.000012291 0.000007392 8 1 -0.000011635 0.000001467 0.000004802 9 16 -0.000226066 0.000108718 0.000038345 10 8 0.000065683 -0.000005508 0.000060748 11 8 0.000236411 -0.000192492 0.000014450 12 6 -0.000023222 0.000035097 0.000002572 13 6 0.000039651 -0.000023598 0.000036999 14 6 -0.000007644 0.000004713 -0.000014004 15 1 -0.000001344 0.000002377 -0.000003368 16 1 0.000000346 -0.000000025 -0.000000873 17 6 0.000024121 -0.000002949 0.000026122 18 1 -0.000001898 0.000002801 -0.000002191 19 1 0.000001135 0.000001019 0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236411 RMS 0.000078792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210644 RMS 0.000048844 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05580 0.00200 0.00928 0.01066 0.01236 Eigenvalues --- 0.01686 0.01838 0.01935 0.01992 0.02089 Eigenvalues --- 0.02410 0.02867 0.03936 0.04412 0.04533 Eigenvalues --- 0.05058 0.06482 0.07763 0.08202 0.08540 Eigenvalues --- 0.08595 0.10209 0.10466 0.10690 0.10812 Eigenvalues --- 0.10925 0.13657 0.14451 0.14900 0.15631 Eigenvalues --- 0.17887 0.19848 0.26045 0.26393 0.26850 Eigenvalues --- 0.26900 0.27267 0.27934 0.28010 0.28070 Eigenvalues --- 0.31894 0.37076 0.37446 0.39330 0.45845 Eigenvalues --- 0.50266 0.58189 0.60660 0.70895 0.75543 Eigenvalues --- 0.77065 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D17 R12 1 -0.77716 -0.19618 0.19212 0.17637 0.16812 D22 D4 D10 R2 R6 1 -0.16592 -0.15961 0.13670 -0.13211 0.12399 RFO step: Lambda0=8.231301428D-07 Lambda=-3.30409834D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00704018 RMS(Int)= 0.00001036 Iteration 2 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62158 0.00019 0.00000 -0.00006 -0.00006 2.62152 R2 2.66424 -0.00003 0.00000 0.00028 0.00029 2.66453 R3 2.06063 0.00000 0.00000 -0.00003 -0.00003 2.06060 R4 2.06062 0.00001 0.00000 0.00001 0.00001 2.06064 R5 2.79580 -0.00004 0.00000 -0.00011 -0.00011 2.79569 R6 2.63234 0.00014 0.00000 -0.00019 -0.00019 2.63215 R7 2.06308 0.00000 0.00000 -0.00004 -0.00004 2.06304 R8 3.62072 -0.00013 0.00000 0.00337 0.00337 3.62409 R9 2.81148 0.00004 0.00000 -0.00015 -0.00016 2.81133 R10 2.04925 0.00001 0.00000 0.00005 0.00005 2.04929 R11 2.69533 -0.00003 0.00000 0.00002 0.00002 2.69534 R12 2.78085 0.00021 0.00000 -0.00008 -0.00008 2.78077 R13 2.81004 -0.00003 0.00000 -0.00006 -0.00006 2.80998 R14 2.53210 0.00001 0.00000 0.00010 0.00010 2.53220 R15 2.53485 0.00001 0.00000 -0.00001 -0.00001 2.53483 R16 2.04384 0.00000 0.00000 0.00002 0.00002 2.04385 R17 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04099 0.00000 0.00000 -0.00002 -0.00002 2.04097 A1 2.08943 -0.00001 0.00000 -0.00015 -0.00015 2.08929 A2 2.10294 0.00001 0.00000 0.00019 0.00019 2.10313 A3 2.08360 0.00000 0.00000 -0.00003 -0.00003 2.08357 A4 2.10194 -0.00002 0.00000 0.00018 0.00018 2.10213 A5 2.08840 0.00002 0.00000 -0.00044 -0.00045 2.08795 A6 2.02882 0.00000 0.00000 0.00017 0.00018 2.02899 A7 2.11147 0.00003 0.00000 -0.00014 -0.00013 2.11134 A8 1.67495 -0.00010 0.00000 -0.00147 -0.00147 1.67348 A9 2.08533 0.00002 0.00000 0.00112 0.00111 2.08644 A10 1.66738 0.00005 0.00000 0.00099 0.00099 1.66838 A11 2.04620 -0.00004 0.00000 -0.00039 -0.00039 2.04581 A12 1.63382 0.00006 0.00000 -0.00147 -0.00147 1.63235 A13 2.05848 -0.00005 0.00000 0.00024 0.00024 2.05871 A14 2.10186 0.00003 0.00000 -0.00010 -0.00010 2.10176 A15 2.11120 0.00002 0.00000 -0.00004 -0.00004 2.11116 A16 2.28133 0.00004 0.00000 -0.00025 -0.00025 2.28108 A17 2.09614 -0.00005 0.00000 -0.00027 -0.00027 2.09587 A18 2.00978 0.00003 0.00000 0.00029 0.00028 2.01006 A19 2.10681 -0.00002 0.00000 -0.00006 -0.00006 2.10676 A20 2.16651 -0.00001 0.00000 -0.00022 -0.00021 2.16630 A21 2.01139 -0.00001 0.00000 0.00004 0.00003 2.01143 A22 2.11907 0.00000 0.00000 -0.00020 -0.00019 2.11888 A23 2.15262 0.00001 0.00000 0.00014 0.00015 2.15277 A24 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A25 2.15563 0.00000 0.00000 -0.00002 -0.00002 2.15561 A26 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15194 A29 1.97238 0.00000 0.00000 0.00001 0.00001 1.97238 D1 3.04074 0.00001 0.00000 0.00018 0.00018 3.04092 D2 -0.49162 -0.00001 0.00000 -0.00004 -0.00004 -0.49166 D3 0.02867 0.00000 0.00000 0.00010 0.00010 0.02877 D4 2.77949 -0.00002 0.00000 -0.00012 -0.00012 2.77937 D5 -0.02061 -0.00002 0.00000 -0.00176 -0.00176 -0.02237 D6 -3.00035 -0.00003 0.00000 -0.00246 -0.00246 -3.00281 D7 2.99291 -0.00001 0.00000 -0.00166 -0.00166 2.99125 D8 0.01317 -0.00002 0.00000 -0.00237 -0.00237 0.01080 D9 0.47046 0.00005 0.00000 0.00593 0.00593 0.47639 D10 -2.65649 0.00002 0.00000 0.00701 0.00701 -2.64948 D11 -3.04602 0.00002 0.00000 0.00573 0.00573 -3.04029 D12 0.11022 0.00000 0.00000 0.00680 0.00680 0.11702 D13 -2.91658 0.00000 0.00000 0.00009 0.00009 -2.91649 D14 0.06225 0.00001 0.00000 0.00080 0.00080 0.06304 D15 -1.16901 -0.00001 0.00000 0.00031 0.00031 -1.16870 D16 1.80981 0.00000 0.00000 0.00102 0.00102 1.81083 D17 0.53401 0.00000 0.00000 -0.00206 -0.00206 0.53195 D18 -2.77035 0.00001 0.00000 -0.00136 -0.00136 -2.77170 D19 1.11694 -0.00005 0.00000 0.00344 0.00344 1.12038 D20 -3.03676 -0.00003 0.00000 0.00322 0.00322 -3.03354 D21 -0.98021 -0.00006 0.00000 0.00274 0.00274 -0.97748 D22 -0.51987 0.00002 0.00000 0.00784 0.00784 -0.51204 D23 2.60841 0.00002 0.00000 0.00901 0.00901 2.61742 D24 2.91934 0.00001 0.00000 0.00573 0.00573 2.92507 D25 -0.23556 0.00001 0.00000 0.00690 0.00690 -0.22866 D26 1.20690 -0.00007 0.00000 0.00544 0.00544 1.21234 D27 -1.94800 -0.00007 0.00000 0.00661 0.00661 -1.94139 D28 1.85177 -0.00017 0.00000 -0.00672 -0.00672 1.84505 D29 0.02219 -0.00005 0.00000 -0.00930 -0.00930 0.01290 D30 -3.13436 -0.00003 0.00000 -0.01040 -0.01040 3.13843 D31 -3.10557 -0.00005 0.00000 -0.01052 -0.01052 -3.11609 D32 0.02106 -0.00003 0.00000 -0.01162 -0.01162 0.00944 D33 -3.12072 0.00000 0.00000 -0.00146 -0.00146 -3.12218 D34 0.02267 0.00000 0.00000 -0.00116 -0.00116 0.02151 D35 0.00631 0.00000 0.00000 -0.00017 -0.00017 0.00614 D36 -3.13347 0.00000 0.00000 0.00012 0.00012 -3.13335 D37 3.13309 0.00001 0.00000 -0.00102 -0.00102 3.13207 D38 -0.01893 0.00001 0.00000 -0.00092 -0.00092 -0.01985 D39 0.00735 -0.00001 0.00000 0.00014 0.00014 0.00749 D40 3.13851 -0.00001 0.00000 0.00024 0.00024 3.13876 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.021252 0.001800 NO RMS Displacement 0.007040 0.001200 NO Predicted change in Energy=-1.240466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102537 -1.318570 1.570861 2 6 0 -0.258853 0.055413 1.460433 3 6 0 0.997451 -1.318575 -0.564458 4 6 0 0.552111 -2.031974 0.545868 5 1 0 -0.584445 -1.867091 2.380745 6 1 0 0.568640 -3.116243 0.555699 7 1 0 1.318379 -1.834071 -1.471711 8 1 0 -0.843657 0.605996 2.197947 9 16 0 -1.629621 0.004155 -0.418025 10 8 0 -1.997203 1.371312 -0.591619 11 8 0 -0.746987 -0.860964 -1.216715 12 6 0 1.411426 0.101567 -0.406199 13 6 0 0.723209 0.843194 0.683502 14 6 0 2.351562 0.632768 -1.199624 15 1 0 2.697823 1.653631 -1.111780 16 1 0 2.840254 0.086586 -1.993734 17 6 0 0.972694 2.129210 0.971961 18 1 0 1.686868 2.735642 0.435553 19 1 0 0.470523 2.667859 1.761999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.401992 2.750696 0.000000 4 C 1.410007 2.418942 1.392871 0.000000 5 H 1.090423 2.156155 3.387844 2.164652 0.000000 6 H 2.170866 3.400396 2.161074 1.084439 2.494149 7 H 3.397350 3.828222 1.091714 2.167246 4.296888 8 H 2.155563 1.090442 3.837256 3.411220 2.493344 9 S 2.835006 2.325992 2.944922 3.136059 3.525204 10 O 3.937200 2.994055 4.025441 4.401731 4.617151 11 O 2.897464 2.871435 1.917787 2.483066 3.739040 12 C 2.866643 2.505250 1.487691 2.489348 3.952996 13 C 2.478404 1.479414 2.511146 2.883541 3.454885 14 C 4.184006 3.771406 2.458615 3.658636 5.261983 15 H 4.885956 4.232318 3.467684 4.575540 5.946974 16 H 4.831234 4.640765 2.722724 4.021625 5.889098 17 C 3.660873 2.460883 3.774708 4.204034 4.514396 18 H 4.574662 3.466963 4.232256 4.902041 5.488878 19 H 4.031941 2.729066 4.645612 4.855313 4.696975 6 7 8 9 10 6 H 0.000000 7 H 2.513258 0.000000 8 H 4.306579 4.908637 0.000000 9 S 3.939209 3.630431 2.797009 0.000000 10 O 5.295095 4.694904 3.114169 1.426313 0.000000 11 O 3.155725 2.297324 3.717691 1.471522 2.633788 12 C 3.462635 2.211486 3.481584 3.042630 3.642167 13 C 3.964513 3.488111 2.192002 2.730047 3.050488 14 C 4.507222 2.688269 4.664078 4.105590 4.452737 15 H 5.483211 3.767822 4.959225 4.682824 4.732181 16 H 4.681661 2.505501 5.604567 4.740194 5.197830 17 C 5.277434 4.668901 2.668773 3.635927 3.440854 18 H 5.958978 4.965452 3.747663 4.380493 4.060647 19 H 5.909367 5.607416 2.483626 4.032175 3.648318 11 12 13 14 15 11 O 0.000000 12 C 2.498429 0.000000 13 C 2.945581 1.486977 0.000000 14 C 3.439844 1.339982 2.498395 0.000000 15 H 4.266253 2.135782 2.789077 1.081561 0.000000 16 H 3.790766 2.135893 3.495987 1.080623 1.803818 17 C 4.085186 2.490612 1.341376 2.975970 2.746676 18 H 4.646419 2.778986 2.138102 2.745487 2.141732 19 H 4.775736 3.488873 2.134575 4.055997 3.774669 16 17 18 19 16 H 0.000000 17 C 4.056531 0.000000 18 H 3.774815 1.079601 0.000000 19 H 5.136547 1.080035 1.800985 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 -0.216801 -1.282864 1.585618 2 6 0 -0.270238 0.097343 1.456652 3 6 0 0.904077 -1.391455 -0.536034 4 6 0 0.394974 -2.055711 0.577371 5 1 0 -0.746856 -1.783913 2.396182 6 1 0 0.331480 -3.138041 0.600546 7 1 0 1.196316 -1.940885 -1.433007 8 1 0 -0.821132 0.698955 2.180283 9 16 0 -1.619905 0.122607 -0.437550 10 8 0 -1.883814 1.510717 -0.632154 11 8 0 -0.794490 -0.815352 -1.214919 12 6 0 1.419733 -0.003653 -0.389988 13 6 0 0.775835 0.800644 0.682207 14 6 0 2.405281 0.446652 -1.178322 15 1 0 2.824790 1.440353 -1.098664 16 1 0 2.861290 -0.144241 -1.959761 17 6 0 1.116118 2.068477 0.958063 18 1 0 1.878993 2.613752 0.423051 19 1 0 0.646160 2.652796 1.735357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954890 1.1016502 0.9364615 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 349.5558334740 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000217 -0.000991 0.004366 Ang= -0.51 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) = 0.953540248025E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001571 -0.000015098 -0.000004116 2 6 -0.000003247 0.000016920 -0.000002763 3 6 0.000000259 0.000007490 -0.000010490 4 6 -0.000012547 -0.000004640 0.000008871 5 1 0.000000654 -0.000000147 0.000000416 6 1 0.000001026 -0.000000396 0.000001051 7 1 0.000002642 0.000000370 -0.000000150 8 1 0.000000781 0.000000361 0.000001641 9 16 -0.000010214 0.000006056 0.000010274 10 8 0.000002782 0.000000082 0.000003452 11 8 0.000014364 -0.000014321 -0.000007435 12 6 -0.000000273 0.000003065 0.000000098 13 6 0.000001753 0.000000501 -0.000001354 14 6 0.000000785 -0.000000535 0.000000775 15 1 -0.000000130 0.000000139 -0.000000286 16 1 -0.000000042 0.000000016 -0.000000042 17 6 -0.000000120 -0.000000063 0.000000213 18 1 -0.000000055 0.000000169 -0.000000147 19 1 0.000000010 0.000000032 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016920 RMS 0.000005523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021448 RMS 0.000004492 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05623 0.00204 0.00956 0.01067 0.01240 Eigenvalues --- 0.01685 0.01855 0.01945 0.01990 0.02082 Eigenvalues --- 0.02423 0.02872 0.03933 0.04411 0.04532 Eigenvalues --- 0.05101 0.06505 0.07760 0.08218 0.08541 Eigenvalues --- 0.08595 0.10207 0.10466 0.10690 0.10812 Eigenvalues --- 0.10925 0.13658 0.14455 0.14900 0.15635 Eigenvalues --- 0.17889 0.19924 0.26045 0.26395 0.26850 Eigenvalues --- 0.26900 0.27264 0.27934 0.28011 0.28071 Eigenvalues --- 0.31836 0.37089 0.37427 0.39332 0.45823 Eigenvalues --- 0.50273 0.58195 0.60710 0.70873 0.75543 Eigenvalues --- 0.77064 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D17 R12 1 -0.77829 -0.19729 0.19435 0.17286 0.16955 D22 D4 D10 R2 R6 1 -0.16142 -0.15893 0.13432 -0.13295 0.12449 RFO step: Lambda0=3.945330174D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011711 RMS(Int)= 0.00000000 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 2.62152 0.00002 0.00000 0.00001 0.00001 2.62153 R2 2.66453 0.00000 0.00000 0.00001 0.00001 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79569 0.00000 0.00000 -0.00001 -0.00001 2.79568 R6 2.63215 0.00001 0.00000 0.00000 0.00000 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62409 -0.00001 0.00000 0.00015 0.00015 3.62425 R9 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R12 2.78077 0.00002 0.00000 0.00001 0.00001 2.78079 R13 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R14 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R15 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.08929 0.00000 0.00000 0.00002 0.00002 2.08931 A2 2.10313 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A4 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A5 2.08795 0.00000 0.00000 0.00004 0.00004 2.08799 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.11134 0.00000 0.00000 0.00001 0.00001 2.11135 A8 1.67348 -0.00001 0.00000 -0.00012 -0.00012 1.67335 A9 2.08644 0.00000 0.00000 0.00003 0.00003 2.08647 A10 1.66838 0.00001 0.00000 0.00005 0.00005 1.66842 A11 2.04581 0.00000 0.00000 -0.00003 -0.00003 2.04579 A12 1.63235 0.00000 0.00000 0.00004 0.00004 1.63239 A13 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A14 2.10176 0.00000 0.00000 -0.00001 -0.00001 2.10175 A15 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A16 2.28108 0.00000 0.00000 0.00001 0.00001 2.28109 A17 2.09587 -0.00002 0.00000 -0.00005 -0.00005 2.09583 A18 2.01006 0.00000 0.00000 0.00002 0.00002 2.01008 A19 2.10676 0.00000 0.00000 -0.00002 -0.00002 2.10674 A20 2.16630 0.00000 0.00000 -0.00001 -0.00001 2.16629 A21 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A22 2.11888 0.00000 0.00000 -0.00001 -0.00001 2.11887 A23 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A24 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 3.04092 0.00000 0.00000 0.00004 0.00004 3.04097 D2 -0.49166 0.00000 0.00000 0.00014 0.00014 -0.49152 D3 0.02877 0.00000 0.00000 0.00000 0.00000 0.02877 D4 2.77937 0.00000 0.00000 0.00011 0.00011 2.77947 D5 -0.02237 0.00000 0.00000 0.00004 0.00004 -0.02233 D6 -3.00281 0.00000 0.00000 -0.00003 -0.00003 -3.00285 D7 2.99125 0.00000 0.00000 0.00008 0.00008 2.99133 D8 0.01080 0.00000 0.00000 0.00000 0.00000 0.01081 D9 0.47639 0.00000 0.00000 -0.00022 -0.00022 0.47618 D10 -2.64948 0.00000 0.00000 -0.00023 -0.00023 -2.64971 D11 -3.04029 0.00000 0.00000 -0.00012 -0.00012 -3.04041 D12 0.11702 0.00000 0.00000 -0.00013 -0.00013 0.11689 D13 -2.91649 0.00000 0.00000 -0.00011 -0.00011 -2.91660 D14 0.06304 0.00000 0.00000 -0.00003 -0.00003 0.06301 D15 -1.16870 0.00000 0.00000 -0.00013 -0.00013 -1.16883 D16 1.81083 0.00000 0.00000 -0.00006 -0.00006 1.81078 D17 0.53195 0.00000 0.00000 -0.00015 -0.00015 0.53180 D18 -2.77170 0.00000 0.00000 -0.00008 -0.00008 -2.77178 D19 1.12038 -0.00001 0.00000 0.00005 0.00005 1.12043 D20 -3.03354 0.00000 0.00000 0.00005 0.00005 -3.03349 D21 -0.97748 -0.00001 0.00000 0.00003 0.00003 -0.97745 D22 -0.51204 0.00000 0.00000 0.00007 0.00007 -0.51197 D23 2.61742 0.00000 0.00000 0.00002 0.00002 2.61744 D24 2.92507 0.00000 0.00000 0.00002 0.00002 2.92509 D25 -0.22866 0.00000 0.00000 -0.00002 -0.00002 -0.22868 D26 1.21234 -0.00001 0.00000 -0.00005 -0.00005 1.21229 D27 -1.94139 -0.00001 0.00000 -0.00009 -0.00009 -1.94148 D28 1.84505 -0.00001 0.00000 -0.00019 -0.00019 1.84486 D29 0.01290 0.00000 0.00000 0.00011 0.00011 0.01300 D30 3.13843 0.00000 0.00000 0.00012 0.00012 3.13855 D31 -3.11609 0.00000 0.00000 0.00015 0.00015 -3.11594 D32 0.00944 0.00000 0.00000 0.00016 0.00016 0.00961 D33 -3.12218 0.00000 0.00000 0.00002 0.00002 -3.12216 D34 0.02151 0.00000 0.00000 0.00003 0.00003 0.02154 D35 0.00614 0.00000 0.00000 -0.00003 -0.00003 0.00611 D36 -3.13335 0.00000 0.00000 -0.00001 -0.00001 -3.13337 D37 3.13207 0.00000 0.00000 0.00002 0.00002 3.13209 D38 -0.01985 0.00000 0.00000 0.00001 0.00001 -0.01984 D39 0.00749 0.00000 0.00000 0.00001 0.00001 0.00750 D40 3.13876 0.00000 0.00000 -0.00001 -0.00001 3.13875 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.125487D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,11) 1.9178 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4263 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R13 R(12,13) 1.487 -DE/DX = 0.0 ! ! R14 R(12,14) 1.34 -DE/DX = 0.0 ! ! R15 R(13,17) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0796 -DE/DX = 0.0 ! ! R19 R(17,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7073 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5007 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3796 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.443 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6307 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.2526 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9709 -DE/DX = 0.0 ! ! A8 A(4,3,11) 95.8833 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.5441 -DE/DX = 0.0 ! ! A10 A(7,3,11) 95.5909 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2165 -DE/DX = 0.0 ! ! A12 A(11,3,12) 93.5268 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9555 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.422 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9608 -DE/DX = 0.0 ! ! A16 A(10,9,11) 130.696 -DE/DX = 0.0 ! ! A17 A(3,11,9) 120.0846 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.1677 -DE/DX = 0.0 ! ! A19 A(3,12,14) 120.7084 -DE/DX = 0.0 ! ! A20 A(13,12,14) 124.12 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2462 -DE/DX = 0.0 ! ! A22 A(2,13,17) 121.4026 -DE/DX = 0.0 ! ! A23 A(12,13,17) 123.3447 -DE/DX = 0.0 ! ! A24 A(12,14,15) 123.4152 -DE/DX = 0.0 ! ! A25 A(12,14,16) 123.5075 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0772 -DE/DX = 0.0 ! ! A27 A(13,17,18) 123.6917 -DE/DX = 0.0 ! ! A28 A(13,17,19) 123.2968 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0091 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 174.2321 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -28.1702 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 1.6483 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 159.246 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -1.2815 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -172.0484 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 171.3859 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.6191 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 27.2953 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) -151.8042 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) -174.1956 -DE/DX = 0.0 ! ! D12 D(8,2,13,17) 6.7048 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -167.1026 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 3.6121 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) -66.9617 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) 103.7531 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 30.4784 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) -158.8069 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 64.1932 -DE/DX = 0.0 ! ! D20 D(7,3,11,9) -173.809 -DE/DX = 0.0 ! ! D21 D(12,3,11,9) -56.0052 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) -29.3375 -DE/DX = 0.0 ! ! D23 D(4,3,12,14) 149.967 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) 167.5943 -DE/DX = 0.0 ! ! D25 D(7,3,12,14) -13.1012 -DE/DX = 0.0 ! ! D26 D(11,3,12,13) 69.462 -DE/DX = 0.0 ! ! D27 D(11,3,12,14) -111.2335 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) 105.7136 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) 0.7389 -DE/DX = 0.0 ! ! D30 D(3,12,13,17) 179.8188 -DE/DX = 0.0 ! ! D31 D(14,12,13,2) -178.5388 -DE/DX = 0.0 ! ! D32 D(14,12,13,17) 0.5412 -DE/DX = 0.0 ! ! D33 D(3,12,14,15) -178.8878 -DE/DX = 0.0 ! ! D34 D(3,12,14,16) 1.2325 -DE/DX = 0.0 ! ! D35 D(13,12,14,15) 0.3518 -DE/DX = 0.0 ! ! D36 D(13,12,14,16) -179.5279 -DE/DX = 0.0 ! ! D37 D(2,13,17,18) 179.4545 -DE/DX = 0.0 ! ! D38 D(2,13,17,19) -1.1375 -DE/DX = 0.0 ! ! D39 D(12,13,17,18) 0.4294 -DE/DX = 0.0 ! ! D40 D(12,13,17,19) 179.8375 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102537 -1.318570 1.570861 2 6 0 -0.258853 0.055413 1.460433 3 6 0 0.997451 -1.318575 -0.564458 4 6 0 0.552111 -2.031974 0.545868 5 1 0 -0.584445 -1.867091 2.380745 6 1 0 0.568640 -3.116243 0.555699 7 1 0 1.318379 -1.834071 -1.471711 8 1 0 -0.843657 0.605996 2.197947 9 16 0 -1.629621 0.004155 -0.418025 10 8 0 -1.997203 1.371312 -0.591619 11 8 0 -0.746987 -0.860964 -1.216715 12 6 0 1.411426 0.101567 -0.406199 13 6 0 0.723209 0.843194 0.683502 14 6 0 2.351562 0.632768 -1.199624 15 1 0 2.697823 1.653631 -1.111780 16 1 0 2.840254 0.086586 -1.993734 17 6 0 0.972694 2.129210 0.971961 18 1 0 1.686868 2.735642 0.435553 19 1 0 0.470523 2.667859 1.761999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.401992 2.750696 0.000000 4 C 1.410007 2.418942 1.392871 0.000000 5 H 1.090423 2.156155 3.387844 2.164652 0.000000 6 H 2.170866 3.400396 2.161074 1.084439 2.494149 7 H 3.397350 3.828222 1.091714 2.167246 4.296888 8 H 2.155563 1.090442 3.837256 3.411220 2.493344 9 S 2.835006 2.325992 2.944922 3.136059 3.525204 10 O 3.937200 2.994055 4.025441 4.401731 4.617151 11 O 2.897464 2.871435 1.917787 2.483066 3.739040 12 C 2.866643 2.505250 1.487691 2.489348 3.952996 13 C 2.478404 1.479414 2.511146 2.883541 3.454885 14 C 4.184006 3.771406 2.458615 3.658636 5.261983 15 H 4.885956 4.232318 3.467684 4.575540 5.946974 16 H 4.831234 4.640765 2.722724 4.021625 5.889098 17 C 3.660873 2.460883 3.774708 4.204034 4.514396 18 H 4.574662 3.466963 4.232256 4.902041 5.488878 19 H 4.031941 2.729066 4.645612 4.855313 4.696975 6 7 8 9 10 6 H 0.000000 7 H 2.513258 0.000000 8 H 4.306579 4.908637 0.000000 9 S 3.939209 3.630431 2.797009 0.000000 10 O 5.295095 4.694904 3.114169 1.426313 0.000000 11 O 3.155725 2.297324 3.717691 1.471522 2.633788 12 C 3.462635 2.211486 3.481584 3.042630 3.642167 13 C 3.964513 3.488111 2.192002 2.730047 3.050488 14 C 4.507222 2.688269 4.664078 4.105590 4.452737 15 H 5.483211 3.767822 4.959225 4.682824 4.732181 16 H 4.681661 2.505501 5.604567 4.740194 5.197830 17 C 5.277434 4.668901 2.668773 3.635927 3.440854 18 H 5.958978 4.965452 3.747663 4.380493 4.060647 19 H 5.909367 5.607416 2.483626 4.032175 3.648318 11 12 13 14 15 11 O 0.000000 12 C 2.498429 0.000000 13 C 2.945581 1.486977 0.000000 14 C 3.439844 1.339982 2.498395 0.000000 15 H 4.266253 2.135782 2.789077 1.081561 0.000000 16 H 3.790766 2.135893 3.495987 1.080623 1.803818 17 C 4.085186 2.490612 1.341376 2.975970 2.746676 18 H 4.646419 2.778986 2.138102 2.745487 2.141732 19 H 4.775736 3.488873 2.134575 4.055997 3.774669 16 17 18 19 16 H 0.000000 17 C 4.056531 0.000000 18 H 3.774815 1.079601 0.000000 19 H 5.136547 1.080035 1.800985 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 -0.216801 -1.282864 1.585618 2 6 0 -0.270238 0.097343 1.456652 3 6 0 0.904077 -1.391455 -0.536034 4 6 0 0.394974 -2.055711 0.577371 5 1 0 -0.746856 -1.783913 2.396182 6 1 0 0.331480 -3.138041 0.600546 7 1 0 1.196316 -1.940885 -1.433007 8 1 0 -0.821132 0.698955 2.180283 9 16 0 -1.619905 0.122607 -0.437550 10 8 0 -1.883814 1.510717 -0.632154 11 8 0 -0.794490 -0.815352 -1.214919 12 6 0 1.419733 -0.003653 -0.389988 13 6 0 0.775835 0.800644 0.682207 14 6 0 2.405281 0.446652 -1.178322 15 1 0 2.824790 1.440353 -1.098664 16 1 0 2.861290 -0.144241 -1.959761 17 6 0 1.116118 2.068477 0.958063 18 1 0 1.878993 2.613752 0.423051 19 1 0 0.646160 2.652796 1.735357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954890 1.1016502 0.9364615 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09750 -0.28304 -0.16294 0.39602 -0.11296 2 1PX 0.00428 -0.03994 -0.03122 0.01927 0.03167 3 1PY 0.03262 -0.04338 -0.03446 -0.00731 -0.12225 4 1PZ -0.03772 0.08731 0.03376 -0.06431 -0.04833 5 2 C 1S 0.13614 -0.25191 -0.18785 0.16743 -0.33901 6 1PX 0.00152 -0.06307 -0.05363 -0.03934 -0.04866 7 1PY -0.01138 0.07123 0.01115 -0.16974 -0.05828 8 1PZ -0.05514 0.04925 0.02275 0.03357 0.00312 9 3 C 1S 0.08536 -0.30690 -0.16304 0.07351 0.37937 10 1PX -0.02479 0.03351 -0.03790 -0.08468 0.03942 11 1PY 0.03189 -0.05139 -0.02828 -0.11767 0.01502 12 1PZ 0.02667 -0.07936 -0.05412 0.10504 0.00061 13 4 C 1S 0.07805 -0.28542 -0.14945 0.33855 0.18680 14 1PX -0.00907 0.00761 -0.01282 -0.05066 0.06062 15 1PY 0.04382 -0.11363 -0.05612 0.06450 0.01346 16 1PZ -0.00471 0.01954 -0.00359 0.05451 -0.11477 17 5 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04955 18 6 H 1S 0.01823 -0.08181 -0.04335 0.12601 0.07647 19 7 H 1S 0.02076 -0.09668 -0.05225 0.00664 0.17539 20 8 H 1S 0.04512 -0.06917 -0.06749 0.04975 -0.16007 21 9 S 1S 0.61124 0.09349 0.11893 -0.00069 -0.01375 22 1PX 0.10424 -0.14128 0.14540 -0.02205 -0.02977 23 1PY 0.13463 0.27097 -0.30285 0.02925 0.03420 24 1PZ -0.12866 -0.01760 -0.14969 0.05174 -0.03985 25 1D 0 -0.03978 -0.02147 0.01107 -0.00167 -0.00920 26 1D+1 -0.02007 0.00939 -0.03637 0.00885 -0.00191 27 1D-1 0.01505 -0.02116 0.04635 -0.00977 -0.00683 28 1D+2 -0.05946 -0.04308 0.01944 -0.00414 -0.00795 29 1D-2 -0.05841 -0.00227 -0.02861 0.00222 -0.00451 30 10 O 1S 0.47365 0.42965 -0.33878 0.05214 0.09467 31 1PX 0.07197 0.01594 -0.00633 -0.00252 -0.00487 32 1PY -0.25710 -0.15232 0.07581 -0.01189 -0.02036 33 1PZ 0.02070 0.02007 -0.03886 0.01026 -0.00906 34 11 O 1S 0.37407 -0.27266 0.59730 -0.10082 0.01968 35 1PX -0.09395 -0.01978 -0.13303 0.02327 0.05902 36 1PY 0.16054 -0.01285 0.12028 -0.03724 -0.02315 37 1PZ 0.11543 -0.08209 0.09270 0.00980 0.00276 38 12 C 1S 0.09645 -0.29670 -0.24429 -0.34325 0.25807 39 1PX -0.03862 0.04825 -0.00091 -0.09982 0.08182 40 1PY -0.00442 0.03580 -0.00903 -0.13130 -0.13768 41 1PZ 0.01846 -0.03499 -0.02842 0.05445 -0.14814 42 13 C 1S 0.12209 -0.26231 -0.25375 -0.26370 -0.35630 43 1PX -0.03358 0.00491 -0.00988 -0.11113 0.06797 44 1PY -0.03010 0.07158 0.01764 -0.11338 -0.12597 45 1PZ -0.01255 0.01808 0.00648 0.07667 -0.13454 46 14 C 1S 0.02796 -0.12917 -0.14399 -0.36941 0.27121 47 1PX -0.01888 0.05782 0.04949 0.08635 -0.05891 48 1PY -0.00558 0.02882 0.01940 0.01333 -0.08019 49 1PZ 0.01252 -0.04590 -0.04694 -0.07872 0.02173 50 15 H 1S 0.00938 -0.04275 -0.05451 -0.15694 0.07423 51 16 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 52 17 C 1S 0.04181 -0.10383 -0.14567 -0.28325 -0.36016 53 1PX -0.01341 0.01273 0.01488 -0.00353 0.05870 54 1PY -0.02798 0.06514 0.07022 0.08496 0.10816 55 1PZ -0.00763 0.01556 0.01750 0.04936 -0.00807 56 18 H 1S 0.01221 -0.03655 -0.05409 -0.13037 -0.11569 57 19 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74856 -0.71658 1 1 C 1S 0.29883 0.26217 -0.04295 -0.15157 0.21144 2 1PX -0.07647 0.01656 -0.08197 0.01038 -0.11089 3 1PY 0.13490 -0.25074 0.19088 0.00725 0.01521 4 1PZ 0.09299 -0.02094 0.09141 -0.08066 0.13660 5 2 C 1S 0.26471 -0.26041 0.27557 0.04584 -0.13657 6 1PX -0.06615 -0.04451 -0.12062 -0.06008 -0.12141 7 1PY -0.15825 -0.10308 0.05334 0.10343 -0.22554 8 1PZ 0.07081 0.06082 0.16307 -0.06814 0.08528 9 3 C 1S -0.33546 -0.18358 0.25067 0.03589 0.13538 10 1PX 0.05833 -0.05447 0.02303 0.03272 0.13165 11 1PY 0.12474 -0.14170 -0.12683 -0.11894 0.20570 12 1PZ -0.05988 0.06648 -0.16673 0.07627 -0.11322 13 4 C 1S -0.24212 0.32344 -0.10590 0.11442 -0.23693 14 1PX -0.09566 -0.09880 0.06960 0.05357 -0.02411 15 1PY 0.02692 -0.08060 -0.00926 -0.05519 0.13167 16 1PZ 0.19831 0.16183 -0.17870 -0.08843 0.07240 17 5 H 1S 0.15837 0.17143 -0.00709 -0.11081 0.18937 18 6 H 1S -0.11857 0.19702 -0.04711 0.08137 -0.18727 19 7 H 1S -0.14882 -0.07830 0.24036 0.01709 0.07499 20 8 H 1S 0.11424 -0.11201 0.24348 0.04736 -0.06642 21 9 S 1S 0.04863 -0.00909 -0.07793 0.48624 0.16515 22 1PX 0.00664 -0.04608 -0.00324 0.00175 -0.02102 23 1PY -0.02471 -0.02006 0.01871 -0.05945 -0.01557 24 1PZ 0.02892 -0.06764 0.04457 0.06962 -0.00786 25 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 26 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 27 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 28 1D+2 0.00293 -0.01171 -0.00243 0.00998 0.00393 29 1D-2 0.00062 -0.00758 0.00102 0.00607 -0.00178 30 10 O 1S -0.05660 0.04160 0.08324 -0.46896 -0.14910 31 1PX -0.00089 -0.01636 -0.00748 0.04843 0.00603 32 1PY -0.00395 -0.00395 0.03589 -0.22335 -0.09512 33 1PZ 0.00642 -0.01892 0.01488 0.05226 0.00176 34 11 O 1S -0.05035 0.05064 0.13599 -0.46262 -0.15591 35 1PX -0.06766 -0.08125 0.09725 -0.18367 -0.01980 36 1PY 0.04201 -0.00062 -0.08559 0.16082 0.08155 37 1PZ -0.00739 -0.02128 -0.03070 0.16085 0.04602 38 12 C 1S 0.11452 -0.15043 -0.23552 -0.10151 0.18764 39 1PX 0.15809 0.17224 0.10652 0.04913 -0.04391 40 1PY 0.10560 0.14108 -0.17717 -0.00791 -0.17910 41 1PZ -0.11527 -0.08503 -0.21664 -0.03612 -0.06270 42 13 C 1S -0.14364 -0.12558 -0.21662 -0.03476 -0.20506 43 1PX -0.04412 0.13571 -0.14327 -0.08778 0.13447 44 1PY -0.15776 0.24443 0.14885 0.02411 0.07250 45 1PZ -0.02110 0.00194 0.22553 0.04799 -0.10414 46 14 C 1S 0.37686 0.25397 0.17506 0.10574 -0.22436 47 1PX -0.01631 0.06090 0.11027 0.06739 -0.15779 48 1PY -0.00807 0.06978 -0.04449 0.01534 -0.12662 49 1PZ 0.01200 -0.02089 -0.14253 -0.05517 0.09116 50 15 H 1S 0.16068 0.17272 0.08386 0.07090 -0.19840 51 16 H 1S 0.16671 0.11899 0.18435 0.08558 -0.14789 52 17 C 1S -0.31330 0.32633 0.18664 -0.00417 0.24493 53 1PX 0.01842 0.05538 -0.03904 -0.02797 0.09305 54 1PY 0.03382 0.06701 0.13312 0.01891 0.20263 55 1PZ 0.00026 -0.01790 0.10705 0.02075 0.00349 56 18 H 1S -0.12192 0.20297 0.08705 -0.00998 0.20651 57 19 H 1S -0.13801 0.15016 0.18450 0.01922 0.16158 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58671 -0.54655 1 1 C 1S -0.02568 0.00265 -0.16629 -0.06198 -0.01402 2 1PX 0.13842 -0.17879 0.07012 -0.10975 -0.13508 3 1PY 0.20488 0.20111 0.15776 -0.16878 -0.05287 4 1PZ -0.27302 0.11688 -0.09398 -0.12453 0.11957 5 2 C 1S -0.02497 0.03172 0.19433 0.00663 -0.01796 6 1PX 0.08857 -0.18958 -0.13264 -0.20737 -0.09518 7 1PY -0.22095 -0.18529 0.05539 0.16335 0.04549 8 1PZ -0.17324 0.10052 0.16698 -0.14023 -0.00419 9 3 C 1S -0.01777 0.08538 -0.12937 -0.10508 0.04555 10 1PX -0.14267 -0.14206 0.02167 -0.21247 0.05813 11 1PY 0.10339 -0.26804 -0.00723 0.15049 0.01231 12 1PZ 0.22024 -0.05078 0.25301 -0.11522 0.01719 13 4 C 1S -0.05134 -0.05340 0.17607 0.04413 -0.02460 14 1PX 0.00532 0.04681 0.10277 -0.22717 0.02614 15 1PY 0.37517 -0.04622 -0.13176 -0.11032 -0.09773 16 1PZ -0.05535 -0.27910 -0.07086 0.06430 -0.05881 17 5 H 1S -0.25636 0.05636 -0.20648 -0.00555 0.12396 18 6 H 1S -0.26499 -0.00273 0.17103 0.10617 0.05230 19 7 H 1S -0.18596 0.13224 -0.20936 -0.07812 0.01425 20 8 H 1S -0.18973 0.04822 0.23820 0.07841 0.03624 21 9 S 1S -0.03186 0.05670 -0.05921 0.02815 -0.06489 22 1PX 0.06203 -0.02476 -0.03822 0.21758 0.34975 23 1PY -0.01931 0.00613 -0.07837 0.12510 -0.19338 24 1PZ 0.06152 0.10186 -0.04243 0.35098 -0.04438 25 1D 0 -0.01043 -0.01004 0.01309 -0.02747 0.01871 26 1D+1 0.00405 0.01059 -0.00632 0.01265 -0.03870 27 1D-1 -0.00604 -0.00949 0.02105 -0.01386 0.03302 28 1D+2 0.00445 -0.00744 -0.00372 0.00857 0.04228 29 1D-2 -0.00694 -0.00214 -0.00773 0.01597 0.00761 30 10 O 1S 0.06901 -0.03807 0.11007 -0.05874 0.29030 31 1PX 0.01212 -0.00794 -0.06274 0.18284 0.17738 32 1PY 0.06420 -0.05227 0.11265 -0.00578 0.49728 33 1PZ 0.01494 0.06059 -0.03370 0.25410 -0.10879 34 11 O 1S -0.02524 0.02453 0.01034 0.07328 -0.25966 35 1PX 0.06849 0.07684 -0.18710 0.42667 -0.11832 36 1PY -0.01292 -0.11989 0.01733 -0.09793 0.35948 37 1PZ 0.11538 0.05197 -0.02293 0.17445 0.32365 38 12 C 1S -0.10192 -0.05166 0.19248 0.06067 -0.01379 39 1PX -0.10622 -0.03483 0.17831 -0.09613 -0.11207 40 1PY -0.05225 0.28939 0.06643 0.07541 -0.03544 41 1PZ 0.09402 0.14283 -0.02788 -0.15029 0.02897 42 13 C 1S -0.10777 0.00378 -0.20186 -0.07754 0.01245 43 1PX 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-0.07820 24 1PZ 0.22383 0.05494 -0.19164 -0.01760 -0.04101 25 1D 0 -0.02786 -0.01572 0.01900 -0.00639 0.01884 26 1D+1 0.00693 0.00166 -0.01653 0.00018 0.00071 27 1D-1 0.03850 0.01423 -0.04613 0.00329 0.00693 28 1D+2 -0.01763 -0.01375 0.01094 0.00042 0.02013 29 1D-2 -0.04271 -0.02791 0.04997 -0.00846 -0.00590 30 10 O 1S 0.15560 -0.02208 -0.11523 0.02897 0.04481 31 1PX -0.18864 -0.15489 0.36815 -0.03620 -0.13907 32 1PY 0.18130 -0.07425 -0.10702 0.03686 0.07089 33 1PZ 0.18302 0.09336 -0.19436 -0.02584 -0.06808 34 11 O 1S -0.03165 0.06167 -0.01910 -0.03926 -0.03520 35 1PX -0.14941 -0.02171 0.22496 -0.03981 -0.08641 36 1PY -0.22489 -0.11543 0.27639 -0.01796 0.03497 37 1PZ 0.30939 0.03261 -0.14430 0.08264 -0.03473 38 12 C 1S -0.02943 0.06387 -0.03985 0.01767 -0.04792 39 1PX 0.20829 -0.15386 0.11826 0.05723 -0.02199 40 1PY 0.04344 -0.19288 0.03211 0.09033 -0.09058 41 1PZ -0.15753 0.16791 -0.14633 -0.00051 -0.09795 42 13 C 1S 0.00136 -0.01614 -0.07046 -0.02138 -0.04279 43 1PX 0.06595 0.09340 0.05948 -0.11374 -0.08130 44 1PY 0.30192 0.04409 0.28478 -0.09301 0.06074 45 1PZ 0.07368 -0.05234 0.04334 0.08586 0.04565 46 14 C 1S 0.00735 0.00820 0.01622 0.03557 -0.03445 47 1PX -0.16039 0.20421 -0.12066 -0.06110 -0.01421 48 1PY -0.19012 0.06471 0.02431 0.41037 0.23050 49 1PZ 0.08675 -0.11363 0.11231 0.28398 0.08341 50 15 H 1S -0.16847 0.10078 -0.00887 0.27113 0.15717 51 16 H 1S -0.01995 0.09427 -0.10280 -0.31300 -0.16073 52 17 C 1S 0.00514 -0.01666 -0.00597 -0.03883 -0.02538 53 1PX -0.13150 0.00131 -0.08934 -0.27785 0.20258 54 1PY -0.29838 -0.05384 -0.22715 0.10768 -0.02141 55 1PZ -0.01444 -0.01386 -0.04679 0.35418 -0.26566 56 18 H 1S -0.17434 -0.02113 -0.11514 -0.22606 0.19410 57 19 H 1S -0.08177 -0.02856 -0.08714 0.28988 -0.22509 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 1 1 C 1S 0.01884 -0.01849 -0.02197 -0.01485 0.01092 2 1PX 0.12865 0.08653 0.06716 0.07194 0.16966 3 1PY -0.04816 0.24699 -0.00823 -0.03777 -0.07963 4 1PZ 0.11681 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838984 Mulliken charges: 1 1 C -0.005643 2 C -0.345834 3 C 0.122776 4 C -0.339809 5 H 0.136605 6 H 0.166726 7 H 0.143175 8 H 0.167766 9 S 1.169964 10 O -0.612422 11 O -0.610826 12 C -0.021849 13 C 0.069575 14 C -0.319878 15 H 0.161127 16 H 0.156597 17 C -0.358019 18 H 0.158952 19 H 0.161016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130962 2 C -0.178068 3 C 0.265951 4 C -0.173083 9 S 1.169964 10 O -0.612422 11 O -0.610826 12 C -0.021849 13 C 0.069575 14 C -0.002153 17 C -0.038051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6162 Y= -1.0779 Z= 1.4842 Tot= 1.9350 N-N= 3.495558334740D+02 E-N=-6.274453864308D+02 KE=-3.453932230274D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168413 -0.927409 2 O -1.107202 -1.027385 3 O -1.071311 -0.931031 4 O -1.014353 -1.021957 5 O -0.990058 -1.003303 6 O -0.899026 -0.909159 7 O -0.848101 -0.862475 8 O -0.772124 -0.773502 9 O -0.748556 -0.638223 10 O -0.716583 -0.719266 11 O -0.633577 -0.629358 12 O -0.607323 -0.580559 13 O -0.601205 -0.604256 14 O -0.586712 -0.497788 15 O -0.546545 -0.405683 16 O -0.539332 -0.464965 17 O -0.525066 -0.511759 18 O -0.518667 -0.434575 19 O -0.510343 -0.528879 20 O -0.490993 -0.485145 21 O -0.471885 -0.380354 22 O -0.454006 -0.435132 23 O -0.443488 -0.394765 24 O -0.433310 -0.382282 25 O -0.426182 -0.355297 26 O -0.402675 -0.386101 27 O -0.369116 -0.361208 28 O -0.350110 -0.281342 29 O -0.307682 -0.336503 30 V -0.030766 -0.281982 31 V -0.015049 -0.177757 32 V 0.022352 -0.140897 33 V 0.028396 -0.244945 34 V 0.044695 -0.247375 35 V 0.084177 -0.212005 36 V 0.101584 -0.068021 37 V 0.133935 -0.221185 38 V 0.138734 -0.224532 39 V 0.152072 -0.239696 40 V 0.166333 -0.180796 41 V 0.173050 -0.214223 42 V 0.188409 -0.249075 43 V 0.195937 -0.212913 44 V 0.208029 -0.210125 45 V 0.209865 -0.233956 46 V 0.211690 -0.217184 47 V 0.214689 -0.225430 48 V 0.219738 -0.241870 49 V 0.222779 -0.243513 50 V 0.227004 -0.244671 51 V 0.228416 -0.232246 52 V 0.238944 -0.253144 53 V 0.275042 -0.067954 54 V 0.285027 -0.126672 55 V 0.290427 -0.107165 56 V 0.297709 -0.108780 57 V 0.326590 -0.045360 Total kinetic energy from orbitals=-3.453932230274D+01 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|FTS|RPM6|ZDO|C8H8O2S1|BHTTH|22-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprin t integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.1025 369506,-1.3185703088,1.5708610961|C,-0.2588530131,0.0554133941,1.46043 27608|C,0.9974511442,-1.3185747994,-0.5644584551|C,0.5521109757,-2.031 9743669,0.5458676675|H,-0.5844450255,-1.8670905902,2.3807447152|H,0.56 86398415,-3.1162427041,0.5556986981|H,1.3183791914,-1.8340709695,-1.47 17112141|H,-0.8436570714,0.6059960085,2.1979465771|S,-1.6296210733,0.0 041546285,-0.4180254496|O,-1.9972026003,1.37131183,-0.591618954|O,-0.7 469865435,-0.8609641075,-1.2167145381|C,1.4114263115,0.1015672161,-0.4 061994101|C,0.7232085308,0.8431935934,0.6835017165|C,2.3515618795,0.63 27678876,-1.1996238386|H,2.6978228509,1.6536310878,-1.1117804486|H,2.8 402542379,0.0865856518,-1.9937335754|C,0.9726935923,2.1292101934,0.971 9614067|H,1.6868683684,2.7356415349,0.435552687|H,0.4705233536,2.66785 88205,1.7619985587||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RM SD=8.610e-009|RMSF=5.523e-006|Dipole=0.2800008,-0.4120997,0.5756061|PG =C01 [X(C8H8O2S1)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 02:19:58 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1025369506,-1.3185703088,1.5708610961 C,0,-0.2588530131,0.0554133941,1.4604327608 C,0,0.9974511442,-1.3185747994,-0.5644584551 C,0,0.5521109757,-2.0319743669,0.5458676675 H,0,-0.5844450255,-1.8670905902,2.3807447152 H,0,0.5686398415,-3.1162427041,0.5556986981 H,0,1.3183791914,-1.8340709695,-1.4717112141 H,0,-0.8436570714,0.6059960085,2.1979465771 S,0,-1.6296210733,0.0041546285,-0.4180254496 O,0,-1.9972026003,1.37131183,-0.591618954 O,0,-0.7469865435,-0.8609641075,-1.2167145381 C,0,1.4114263115,0.1015672161,-0.4061994101 C,0,0.7232085308,0.8431935934,0.6835017165 C,0,2.3515618795,0.6327678876,-1.1996238386 H,0,2.6978228509,1.6536310878,-1.1117804486 H,0,2.8402542379,0.0865856518,-1.9937335754 C,0,0.9726935923,2.1292101934,0.9719614067 H,0,1.6868683684,2.7356415349,0.435552687 H,0,0.4705233536,2.6678588205,1.7619985587 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.9178 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4877 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4263 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.487 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.34 calculate D2E/DX2 analytically ! ! R15 R(13,17) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0796 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.7073 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.5007 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3796 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.443 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.6307 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.2526 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.9709 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 95.8833 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.5441 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 95.5909 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 117.2165 calculate D2E/DX2 analytically ! ! A12 A(11,3,12) 93.5268 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 117.9555 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.422 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.9608 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 130.696 calculate D2E/DX2 analytically ! ! A17 A(3,11,9) 120.0846 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.1677 calculate D2E/DX2 analytically ! ! A19 A(3,12,14) 120.7084 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 124.12 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.2462 calculate D2E/DX2 analytically ! ! A22 A(2,13,17) 121.4026 calculate D2E/DX2 analytically ! ! A23 A(12,13,17) 123.3447 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 123.4152 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 123.5075 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0772 calculate D2E/DX2 analytically ! ! A27 A(13,17,18) 123.6917 calculate D2E/DX2 analytically ! ! A28 A(13,17,19) 123.2968 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0091 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 174.2321 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -28.1702 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 1.6483 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 159.246 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -1.2815 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -172.0484 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 171.3859 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.6191 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 27.2953 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,17) -151.8042 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) -174.1956 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,17) 6.7048 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -167.1026 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 3.6121 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) -66.9617 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) 103.7531 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) 30.4784 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) -158.8069 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 64.1932 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,9) -173.809 calculate D2E/DX2 analytically ! ! D21 D(12,3,11,9) -56.0052 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) -29.3375 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,14) 149.967 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) 167.5943 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,14) -13.1012 calculate D2E/DX2 analytically ! ! D26 D(11,3,12,13) 69.462 calculate D2E/DX2 analytically ! ! D27 D(11,3,12,14) -111.2335 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) 105.7136 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) 0.7389 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,17) 179.8188 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,2) -178.5388 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,17) 0.5412 calculate D2E/DX2 analytically ! ! D33 D(3,12,14,15) -178.8878 calculate D2E/DX2 analytically ! ! D34 D(3,12,14,16) 1.2325 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,15) 0.3518 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,16) -179.5279 calculate D2E/DX2 analytically ! ! D37 D(2,13,17,18) 179.4545 calculate D2E/DX2 analytically ! ! D38 D(2,13,17,19) -1.1375 calculate D2E/DX2 analytically ! ! D39 D(12,13,17,18) 0.4294 calculate D2E/DX2 analytically ! ! D40 D(12,13,17,19) 179.8375 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102537 -1.318570 1.570861 2 6 0 -0.258853 0.055413 1.460433 3 6 0 0.997451 -1.318575 -0.564458 4 6 0 0.552111 -2.031974 0.545868 5 1 0 -0.584445 -1.867091 2.380745 6 1 0 0.568640 -3.116243 0.555699 7 1 0 1.318379 -1.834071 -1.471711 8 1 0 -0.843657 0.605996 2.197947 9 16 0 -1.629621 0.004155 -0.418025 10 8 0 -1.997203 1.371312 -0.591619 11 8 0 -0.746987 -0.860964 -1.216715 12 6 0 1.411426 0.101567 -0.406199 13 6 0 0.723209 0.843194 0.683502 14 6 0 2.351562 0.632768 -1.199624 15 1 0 2.697823 1.653631 -1.111780 16 1 0 2.840254 0.086586 -1.993734 17 6 0 0.972694 2.129210 0.971961 18 1 0 1.686868 2.735642 0.435553 19 1 0 0.470523 2.667859 1.761999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.401992 2.750696 0.000000 4 C 1.410007 2.418942 1.392871 0.000000 5 H 1.090423 2.156155 3.387844 2.164652 0.000000 6 H 2.170866 3.400396 2.161074 1.084439 2.494149 7 H 3.397350 3.828222 1.091714 2.167246 4.296888 8 H 2.155563 1.090442 3.837256 3.411220 2.493344 9 S 2.835006 2.325992 2.944922 3.136059 3.525204 10 O 3.937200 2.994055 4.025441 4.401731 4.617151 11 O 2.897464 2.871435 1.917787 2.483066 3.739040 12 C 2.866643 2.505250 1.487691 2.489348 3.952996 13 C 2.478404 1.479414 2.511146 2.883541 3.454885 14 C 4.184006 3.771406 2.458615 3.658636 5.261983 15 H 4.885956 4.232318 3.467684 4.575540 5.946974 16 H 4.831234 4.640765 2.722724 4.021625 5.889098 17 C 3.660873 2.460883 3.774708 4.204034 4.514396 18 H 4.574662 3.466963 4.232256 4.902041 5.488878 19 H 4.031941 2.729066 4.645612 4.855313 4.696975 6 7 8 9 10 6 H 0.000000 7 H 2.513258 0.000000 8 H 4.306579 4.908637 0.000000 9 S 3.939209 3.630431 2.797009 0.000000 10 O 5.295095 4.694904 3.114169 1.426313 0.000000 11 O 3.155725 2.297324 3.717691 1.471522 2.633788 12 C 3.462635 2.211486 3.481584 3.042630 3.642167 13 C 3.964513 3.488111 2.192002 2.730047 3.050488 14 C 4.507222 2.688269 4.664078 4.105590 4.452737 15 H 5.483211 3.767822 4.959225 4.682824 4.732181 16 H 4.681661 2.505501 5.604567 4.740194 5.197830 17 C 5.277434 4.668901 2.668773 3.635927 3.440854 18 H 5.958978 4.965452 3.747663 4.380493 4.060647 19 H 5.909367 5.607416 2.483626 4.032175 3.648318 11 12 13 14 15 11 O 0.000000 12 C 2.498429 0.000000 13 C 2.945581 1.486977 0.000000 14 C 3.439844 1.339982 2.498395 0.000000 15 H 4.266253 2.135782 2.789077 1.081561 0.000000 16 H 3.790766 2.135893 3.495987 1.080623 1.803818 17 C 4.085186 2.490612 1.341376 2.975970 2.746676 18 H 4.646419 2.778986 2.138102 2.745487 2.141732 19 H 4.775736 3.488873 2.134575 4.055997 3.774669 16 17 18 19 16 H 0.000000 17 C 4.056531 0.000000 18 H 3.774815 1.079601 0.000000 19 H 5.136547 1.080035 1.800985 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 -0.216801 -1.282864 1.585618 2 6 0 -0.270238 0.097343 1.456652 3 6 0 0.904077 -1.391455 -0.536034 4 6 0 0.394974 -2.055711 0.577371 5 1 0 -0.746856 -1.783913 2.396182 6 1 0 0.331480 -3.138041 0.600546 7 1 0 1.196316 -1.940885 -1.433007 8 1 0 -0.821132 0.698955 2.180283 9 16 0 -1.619905 0.122607 -0.437550 10 8 0 -1.883814 1.510717 -0.632154 11 8 0 -0.794490 -0.815352 -1.214919 12 6 0 1.419733 -0.003653 -0.389988 13 6 0 0.775835 0.800644 0.682207 14 6 0 2.405281 0.446652 -1.178322 15 1 0 2.824790 1.440353 -1.098664 16 1 0 2.861290 -0.144241 -1.959761 17 6 0 1.116118 2.068477 0.958063 18 1 0 1.878993 2.613752 0.423051 19 1 0 0.646160 2.652796 1.735357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954890 1.1016502 0.9364615 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.409694683897 -2.424262557407 2.996383599770 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 -0.510675287561 0.183951483119 2.752672413832 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.708457064697 -2.629469696078 -1.012956530558 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 0.746391989635 -3.884730107039 1.091073543076 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 H5 Shell 5 S 6 bf 17 - 17 -1.411353229171 -3.371107073050 4.528127065489 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 H6 Shell 6 S 6 bf 18 - 18 0.626406413547 -5.930038214929 1.134867397531 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 H7 Shell 7 S 6 bf 19 - 19 2.260710107836 -3.667740496700 -2.707991501457 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 20 - 20 -1.551714504337 1.320833683296 4.120137059889 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 S9 Shell 9 SPD 6 bf 21 - 29 -3.061176032530 0.231693268039 -0.826849438684 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 O10 Shell 10 SP 6 bf 30 - 33 -3.559892355660 2.854841948043 -1.194598217074 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 O11 Shell 11 SP 6 bf 34 - 37 -1.501368759558 -1.540792621681 -2.295863309306 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 C12 Shell 12 SP 6 bf 38 - 41 2.682905882043 -0.006904051153 -0.736971170595 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 C13 Shell 13 SP 6 bf 42 - 45 1.466114777341 1.512998218092 1.289184041149 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 C14 Shell 14 SP 6 bf 46 - 49 4.545322348787 0.844050136976 -2.226706800261 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 H15 Shell 15 S 6 bf 50 - 50 5.338080010005 2.721872544146 -2.076174546199 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 51 - 51 5.407053571425 -0.272576672771 -3.703412218428 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 C17 Shell 17 SP 6 bf 52 - 55 2.109157326884 3.908855929231 1.810475824950 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 H18 Shell 18 S 6 bf 56 - 56 3.550781503894 4.939274789440 0.799450750468 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.221065061447 5.013058406604 3.279349694525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5558334740 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540247798E-02 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09750 -0.28304 -0.16294 0.39602 -0.11296 2 1PX 0.00428 -0.03994 -0.03122 0.01927 0.03167 3 1PY 0.03262 -0.04338 -0.03446 -0.00731 -0.12225 4 1PZ -0.03772 0.08731 0.03376 -0.06431 -0.04833 5 2 C 1S 0.13614 -0.25191 -0.18785 0.16743 -0.33901 6 1PX 0.00152 -0.06307 -0.05363 -0.03934 -0.04866 7 1PY -0.01138 0.07123 0.01115 -0.16974 -0.05828 8 1PZ -0.05514 0.04925 0.02275 0.03357 0.00312 9 3 C 1S 0.08536 -0.30690 -0.16304 0.07351 0.37937 10 1PX -0.02479 0.03351 -0.03790 -0.08468 0.03942 11 1PY 0.03189 -0.05139 -0.02828 -0.11767 0.01502 12 1PZ 0.02667 -0.07936 -0.05412 0.10504 0.00061 13 4 C 1S 0.07805 -0.28542 -0.14945 0.33855 0.18680 14 1PX -0.00907 0.00761 -0.01282 -0.05066 0.06062 15 1PY 0.04382 -0.11363 -0.05612 0.06450 0.01346 16 1PZ -0.00471 0.01954 -0.00359 0.05451 -0.11477 17 5 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04955 18 6 H 1S 0.01823 -0.08181 -0.04335 0.12601 0.07647 19 7 H 1S 0.02076 -0.09668 -0.05225 0.00664 0.17539 20 8 H 1S 0.04512 -0.06917 -0.06749 0.04975 -0.16007 21 9 S 1S 0.61124 0.09349 0.11893 -0.00069 -0.01375 22 1PX 0.10424 -0.14128 0.14540 -0.02205 -0.02977 23 1PY 0.13463 0.27097 -0.30285 0.02925 0.03420 24 1PZ -0.12866 -0.01760 -0.14969 0.05174 -0.03985 25 1D 0 -0.03978 -0.02147 0.01107 -0.00167 -0.00920 26 1D+1 -0.02007 0.00939 -0.03637 0.00885 -0.00191 27 1D-1 0.01505 -0.02116 0.04635 -0.00977 -0.00683 28 1D+2 -0.05946 -0.04308 0.01944 -0.00414 -0.00795 29 1D-2 -0.05841 -0.00227 -0.02861 0.00222 -0.00451 30 10 O 1S 0.47365 0.42965 -0.33878 0.05214 0.09467 31 1PX 0.07197 0.01594 -0.00633 -0.00252 -0.00487 32 1PY -0.25710 -0.15232 0.07581 -0.01189 -0.02036 33 1PZ 0.02070 0.02007 -0.03886 0.01026 -0.00906 34 11 O 1S 0.37407 -0.27266 0.59730 -0.10082 0.01968 35 1PX -0.09395 -0.01978 -0.13303 0.02327 0.05902 36 1PY 0.16054 -0.01285 0.12028 -0.03724 -0.02315 37 1PZ 0.11543 -0.08209 0.09270 0.00980 0.00276 38 12 C 1S 0.09645 -0.29670 -0.24429 -0.34325 0.25807 39 1PX -0.03862 0.04825 -0.00091 -0.09982 0.08182 40 1PY -0.00442 0.03580 -0.00903 -0.13130 -0.13768 41 1PZ 0.01846 -0.03499 -0.02842 0.05445 -0.14814 42 13 C 1S 0.12209 -0.26231 -0.25375 -0.26370 -0.35630 43 1PX -0.03358 0.00491 -0.00988 -0.11113 0.06797 44 1PY -0.03010 0.07158 0.01764 -0.11338 -0.12597 45 1PZ -0.01255 0.01808 0.00648 0.07667 -0.13454 46 14 C 1S 0.02796 -0.12917 -0.14399 -0.36941 0.27121 47 1PX -0.01888 0.05782 0.04949 0.08635 -0.05891 48 1PY -0.00558 0.02882 0.01940 0.01333 -0.08019 49 1PZ 0.01252 -0.04590 -0.04694 -0.07872 0.02173 50 15 H 1S 0.00938 -0.04275 -0.05451 -0.15694 0.07423 51 16 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 52 17 C 1S 0.04181 -0.10383 -0.14567 -0.28325 -0.36016 53 1PX -0.01341 0.01273 0.01488 -0.00353 0.05870 54 1PY -0.02798 0.06514 0.07022 0.08496 0.10816 55 1PZ -0.00763 0.01556 0.01750 0.04936 -0.00807 56 18 H 1S 0.01221 -0.03655 -0.05409 -0.13037 -0.11569 57 19 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74856 -0.71658 1 1 C 1S 0.29883 0.26217 -0.04295 -0.15157 0.21144 2 1PX -0.07647 0.01656 -0.08197 0.01038 -0.11089 3 1PY 0.13490 -0.25074 0.19088 0.00725 0.01521 4 1PZ 0.09299 -0.02094 0.09141 -0.08066 0.13660 5 2 C 1S 0.26471 -0.26041 0.27557 0.04584 -0.13657 6 1PX -0.06615 -0.04451 -0.12062 -0.06008 -0.12141 7 1PY -0.15825 -0.10308 0.05334 0.10343 -0.22554 8 1PZ 0.07081 0.06082 0.16307 -0.06814 0.08528 9 3 C 1S -0.33546 -0.18358 0.25067 0.03589 0.13538 10 1PX 0.05833 -0.05447 0.02303 0.03272 0.13165 11 1PY 0.12474 -0.14170 -0.12683 -0.11894 0.20570 12 1PZ -0.05988 0.06648 -0.16673 0.07627 -0.11322 13 4 C 1S -0.24212 0.32344 -0.10590 0.11442 -0.23693 14 1PX -0.09566 -0.09880 0.06960 0.05357 -0.02411 15 1PY 0.02692 -0.08060 -0.00926 -0.05519 0.13167 16 1PZ 0.19831 0.16183 -0.17870 -0.08843 0.07240 17 5 H 1S 0.15837 0.17143 -0.00709 -0.11081 0.18937 18 6 H 1S -0.11857 0.19702 -0.04711 0.08137 -0.18727 19 7 H 1S -0.14882 -0.07830 0.24036 0.01709 0.07499 20 8 H 1S 0.11424 -0.11201 0.24348 0.04736 -0.06642 21 9 S 1S 0.04863 -0.00909 -0.07793 0.48624 0.16515 22 1PX 0.00664 -0.04608 -0.00324 0.00175 -0.02102 23 1PY -0.02471 -0.02006 0.01871 -0.05945 -0.01557 24 1PZ 0.02892 -0.06764 0.04457 0.06962 -0.00786 25 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 26 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 27 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 28 1D+2 0.00293 -0.01171 -0.00243 0.00998 0.00393 29 1D-2 0.00062 -0.00758 0.00102 0.00607 -0.00178 30 10 O 1S -0.05660 0.04160 0.08324 -0.46896 -0.14910 31 1PX -0.00089 -0.01636 -0.00748 0.04843 0.00603 32 1PY -0.00395 -0.00395 0.03589 -0.22335 -0.09512 33 1PZ 0.00642 -0.01892 0.01488 0.05226 0.00176 34 11 O 1S -0.05035 0.05064 0.13599 -0.46262 -0.15591 35 1PX -0.06766 -0.08125 0.09725 -0.18367 -0.01980 36 1PY 0.04201 -0.00062 -0.08559 0.16082 0.08155 37 1PZ -0.00739 -0.02128 -0.03070 0.16085 0.04602 38 12 C 1S 0.11452 -0.15043 -0.23552 -0.10151 0.18764 39 1PX 0.15809 0.17224 0.10652 0.04913 -0.04391 40 1PY 0.10560 0.14108 -0.17717 -0.00791 -0.17910 41 1PZ -0.11527 -0.08503 -0.21664 -0.03612 -0.06270 42 13 C 1S -0.14364 -0.12558 -0.21662 -0.03476 -0.20506 43 1PX -0.04412 0.13571 -0.14327 -0.08778 0.13447 44 1PY -0.15776 0.24443 0.14885 0.02411 0.07250 45 1PZ -0.02110 0.00194 0.22553 0.04799 -0.10414 46 14 C 1S 0.37686 0.25397 0.17506 0.10574 -0.22436 47 1PX -0.01631 0.06090 0.11027 0.06739 -0.15779 48 1PY -0.00807 0.06978 -0.04449 0.01534 -0.12662 49 1PZ 0.01200 -0.02089 -0.14253 -0.05517 0.09116 50 15 H 1S 0.16068 0.17272 0.08386 0.07090 -0.19840 51 16 H 1S 0.16671 0.11899 0.18435 0.08558 -0.14789 52 17 C 1S -0.31330 0.32633 0.18664 -0.00417 0.24493 53 1PX 0.01842 0.05538 -0.03904 -0.02797 0.09305 54 1PY 0.03382 0.06701 0.13312 0.01891 0.20263 55 1PZ 0.00026 -0.01790 0.10705 0.02075 0.00349 56 18 H 1S -0.12192 0.20297 0.08705 -0.00998 0.20651 57 19 H 1S -0.13801 0.15016 0.18450 0.01922 0.16158 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58671 -0.54655 1 1 C 1S -0.02568 0.00265 -0.16629 -0.06198 -0.01402 2 1PX 0.13842 -0.17879 0.07012 -0.10975 -0.13508 3 1PY 0.20488 0.20111 0.15776 -0.16878 -0.05287 4 1PZ -0.27302 0.11688 -0.09398 -0.12453 0.11957 5 2 C 1S -0.02497 0.03172 0.19433 0.00663 -0.01796 6 1PX 0.08857 -0.18958 -0.13264 -0.20737 -0.09518 7 1PY -0.22095 -0.18529 0.05539 0.16335 0.04549 8 1PZ -0.17324 0.10052 0.16698 -0.14023 -0.00419 9 3 C 1S -0.01777 0.08538 -0.12937 -0.10508 0.04555 10 1PX -0.14267 -0.14206 0.02167 -0.21247 0.05813 11 1PY 0.10339 -0.26804 -0.00723 0.15049 0.01231 12 1PZ 0.22024 -0.05078 0.25301 -0.11522 0.01719 13 4 C 1S -0.05134 -0.05340 0.17607 0.04413 -0.02460 14 1PX 0.00532 0.04681 0.10277 -0.22717 0.02614 15 1PY 0.37517 -0.04622 -0.13176 -0.11032 -0.09773 16 1PZ -0.05535 -0.27910 -0.07086 0.06430 -0.05881 17 5 H 1S -0.25636 0.05636 -0.20648 -0.00555 0.12396 18 6 H 1S -0.26499 -0.00273 0.17103 0.10617 0.05230 19 7 H 1S -0.18596 0.13224 -0.20936 -0.07812 0.01425 20 8 H 1S -0.18973 0.04822 0.23820 0.07841 0.03624 21 9 S 1S -0.03186 0.05670 -0.05921 0.02815 -0.06489 22 1PX 0.06203 -0.02476 -0.03822 0.21758 0.34975 23 1PY -0.01931 0.00613 -0.07837 0.12510 -0.19338 24 1PZ 0.06152 0.10186 -0.04243 0.35098 -0.04438 25 1D 0 -0.01043 -0.01004 0.01309 -0.02747 0.01871 26 1D+1 0.00405 0.01059 -0.00632 0.01265 -0.03870 27 1D-1 -0.00604 -0.00949 0.02105 -0.01386 0.03302 28 1D+2 0.00445 -0.00744 -0.00372 0.00857 0.04228 29 1D-2 -0.00694 -0.00214 -0.00773 0.01597 0.00761 30 10 O 1S 0.06901 -0.03807 0.11007 -0.05874 0.29030 31 1PX 0.01212 -0.00794 -0.06274 0.18284 0.17738 32 1PY 0.06420 -0.05227 0.11265 -0.00578 0.49728 33 1PZ 0.01494 0.06059 -0.03370 0.25410 -0.10879 34 11 O 1S -0.02524 0.02453 0.01034 0.07328 -0.25966 35 1PX 0.06849 0.07684 -0.18710 0.42667 -0.11832 36 1PY -0.01292 -0.11989 0.01733 -0.09793 0.35948 37 1PZ 0.11538 0.05197 -0.02293 0.17445 0.32365 38 12 C 1S -0.10192 -0.05166 0.19248 0.06067 -0.01379 39 1PX -0.10622 -0.03483 0.17831 -0.09613 -0.11207 40 1PY -0.05225 0.28939 0.06643 0.07541 -0.03544 41 1PZ 0.09402 0.14283 -0.02788 -0.15029 0.02897 42 13 C 1S -0.10777 0.00378 -0.20186 -0.07754 0.01245 43 1PX 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-0.07820 24 1PZ 0.22383 0.05494 -0.19164 -0.01760 -0.04101 25 1D 0 -0.02786 -0.01572 0.01900 -0.00639 0.01884 26 1D+1 0.00693 0.00166 -0.01653 0.00018 0.00071 27 1D-1 0.03850 0.01423 -0.04613 0.00329 0.00693 28 1D+2 -0.01763 -0.01375 0.01094 0.00042 0.02013 29 1D-2 -0.04271 -0.02791 0.04997 -0.00846 -0.00590 30 10 O 1S 0.15560 -0.02208 -0.11523 0.02897 0.04481 31 1PX -0.18864 -0.15489 0.36815 -0.03620 -0.13907 32 1PY 0.18130 -0.07425 -0.10702 0.03686 0.07089 33 1PZ 0.18302 0.09336 -0.19436 -0.02584 -0.06808 34 11 O 1S -0.03165 0.06167 -0.01910 -0.03926 -0.03520 35 1PX -0.14941 -0.02171 0.22496 -0.03981 -0.08641 36 1PY -0.22489 -0.11543 0.27639 -0.01796 0.03497 37 1PZ 0.30939 0.03261 -0.14430 0.08264 -0.03473 38 12 C 1S -0.02943 0.06387 -0.03985 0.01767 -0.04792 39 1PX 0.20829 -0.15386 0.11826 0.05723 -0.02199 40 1PY 0.04344 -0.19288 0.03211 0.09033 -0.09058 41 1PZ -0.15753 0.16791 -0.14633 -0.00051 -0.09795 42 13 C 1S 0.00136 -0.01614 -0.07046 -0.02138 -0.04279 43 1PX 0.06595 0.09340 0.05948 -0.11374 -0.08130 44 1PY 0.30192 0.04409 0.28478 -0.09301 0.06074 45 1PZ 0.07368 -0.05234 0.04334 0.08586 0.04565 46 14 C 1S 0.00735 0.00820 0.01622 0.03557 -0.03445 47 1PX -0.16039 0.20421 -0.12066 -0.06110 -0.01421 48 1PY -0.19012 0.06471 0.02431 0.41037 0.23050 49 1PZ 0.08675 -0.11363 0.11231 0.28398 0.08341 50 15 H 1S -0.16847 0.10078 -0.00887 0.27113 0.15717 51 16 H 1S -0.01995 0.09427 -0.10280 -0.31300 -0.16073 52 17 C 1S 0.00514 -0.01666 -0.00597 -0.03883 -0.02538 53 1PX -0.13150 0.00131 -0.08934 -0.27785 0.20258 54 1PY -0.29838 -0.05384 -0.22715 0.10768 -0.02141 55 1PZ -0.01444 -0.01386 -0.04679 0.35418 -0.26566 56 18 H 1S -0.17434 -0.02113 -0.11514 -0.22606 0.19410 57 19 H 1S -0.08177 -0.02856 -0.08714 0.28988 -0.22509 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 1 1 C 1S 0.01884 -0.01849 -0.02197 -0.01485 0.01092 2 1PX 0.12865 0.08653 0.06716 0.07194 0.16966 3 1PY -0.04816 0.24699 -0.00823 -0.03777 -0.07963 4 1PZ 0.11681 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838984 Mulliken charges: 1 1 C -0.005643 2 C -0.345834 3 C 0.122776 4 C -0.339809 5 H 0.136605 6 H 0.166726 7 H 0.143175 8 H 0.167766 9 S 1.169964 10 O -0.612422 11 O -0.610826 12 C -0.021849 13 C 0.069575 14 C -0.319878 15 H 0.161127 16 H 0.156597 17 C -0.358019 18 H 0.158952 19 H 0.161016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130962 2 C -0.178068 3 C 0.265951 4 C -0.173082 9 S 1.169964 10 O -0.612422 11 O -0.610826 12 C -0.021849 13 C 0.069575 14 C -0.002153 17 C -0.038051 APT charges: 1 1 C 0.316073 2 C -0.604881 3 C 0.317547 4 C -0.749264 5 H 0.156108 6 H 0.217138 7 H 0.142612 8 H 0.180115 9 S 1.197344 10 O -0.678096 11 O -0.518536 12 C -0.021268 13 C 0.124555 14 C -0.384223 15 H 0.162701 16 H 0.211952 17 C -0.441891 18 H 0.158401 19 H 0.213617 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472181 2 C -0.424766 3 C 0.460159 4 C -0.532126 9 S 1.197344 10 O -0.678096 11 O -0.518536 12 C -0.021268 13 C 0.124555 14 C -0.009570 17 C -0.069873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6162 Y= -1.0779 Z= 1.4842 Tot= 1.9350 N-N= 3.495558334740D+02 E-N=-6.274453864348D+02 KE=-3.453932230317D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168413 -0.927409 2 O -1.107202 -1.027385 3 O -1.071311 -0.931031 4 O -1.014353 -1.021957 5 O -0.990058 -1.003303 6 O -0.899026 -0.909159 7 O -0.848101 -0.862475 8 O -0.772124 -0.773502 9 O -0.748556 -0.638223 10 O -0.716583 -0.719266 11 O -0.633577 -0.629358 12 O -0.607323 -0.580559 13 O -0.601205 -0.604256 14 O -0.586712 -0.497788 15 O -0.546545 -0.405683 16 O -0.539332 -0.464965 17 O -0.525066 -0.511759 18 O -0.518667 -0.434575 19 O -0.510343 -0.528879 20 O -0.490993 -0.485145 21 O -0.471885 -0.380354 22 O -0.454006 -0.435132 23 O -0.443488 -0.394765 24 O -0.433310 -0.382282 25 O -0.426182 -0.355297 26 O -0.402675 -0.386101 27 O -0.369116 -0.361208 28 O -0.350110 -0.281342 29 O -0.307682 -0.336503 30 V -0.030766 -0.281982 31 V -0.015049 -0.177757 32 V 0.022352 -0.140897 33 V 0.028396 -0.244945 34 V 0.044695 -0.247375 35 V 0.084177 -0.212005 36 V 0.101584 -0.068021 37 V 0.133935 -0.221185 38 V 0.138734 -0.224532 39 V 0.152072 -0.239696 40 V 0.166333 -0.180796 41 V 0.173050 -0.214223 42 V 0.188409 -0.249075 43 V 0.195937 -0.212913 44 V 0.208029 -0.210125 45 V 0.209865 -0.233956 46 V 0.211690 -0.217184 47 V 0.214689 -0.225430 48 V 0.219738 -0.241870 49 V 0.222779 -0.243513 50 V 0.227004 -0.244671 51 V 0.228416 -0.232246 52 V 0.238944 -0.253144 53 V 0.275042 -0.067954 54 V 0.285027 -0.126672 55 V 0.290427 -0.107165 56 V 0.297709 -0.108780 57 V 0.326590 -0.045360 Total kinetic energy from orbitals=-3.453932230317D+01 Exact polarizability: 93.859 -11.216 130.076 -19.074 6.221 92.208 Approx polarizability: 69.762 -17.929 123.287 -17.778 5.505 75.221 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 --- -482.9061 -1.4423 -1.1239 -0.0857 0.0412 0.4429 Low frequencies --- 1.4996 53.3901 97.6022 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9095183 14.0319890 46.6131210 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 -- -482.9061 53.3901 97.6022 Red. masses -- 9.3142 4.0847 6.4754 Frc consts -- 1.2797 0.0069 0.0363 IR Inten -- 36.8348 0.2385 1.9948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.05 0.04 -0.01 -0.03 0.07 -0.11 0.02 2 6 0.24 -0.05 0.29 0.05 -0.01 -0.01 0.02 -0.11 0.07 3 6 0.45 -0.19 0.24 -0.02 0.00 -0.06 -0.02 -0.01 -0.03 4 6 0.07 -0.02 -0.07 -0.02 -0.01 -0.07 0.05 -0.06 -0.03 5 1 -0.22 -0.06 -0.16 0.07 -0.02 -0.01 0.13 -0.16 0.03 6 1 -0.28 -0.01 -0.07 -0.07 -0.01 -0.10 0.07 -0.07 -0.07 7 1 0.31 -0.08 0.14 -0.06 0.03 -0.08 -0.03 0.03 -0.06 8 1 0.11 0.02 0.13 0.08 -0.02 0.03 0.04 -0.16 0.13 9 16 -0.07 0.02 -0.13 -0.02 0.01 0.04 0.03 0.06 0.05 10 8 -0.04 0.01 0.01 -0.13 0.00 0.14 0.41 0.12 -0.07 11 8 -0.36 0.13 -0.14 0.00 0.09 -0.02 -0.10 -0.09 0.08 12 6 0.02 -0.04 0.02 0.07 -0.04 0.02 -0.06 0.00 0.00 13 6 0.01 -0.02 0.00 -0.01 0.01 -0.07 -0.11 -0.02 -0.01 14 6 -0.02 0.02 -0.01 0.25 -0.14 0.19 -0.07 0.05 0.02 15 1 -0.11 0.06 -0.09 0.35 -0.19 0.28 -0.10 0.06 0.04 16 1 0.03 0.00 0.03 0.32 -0.17 0.25 -0.04 0.07 0.01 17 6 -0.01 0.00 -0.02 -0.15 0.08 -0.21 -0.32 0.06 -0.14 18 1 -0.05 0.01 -0.06 -0.21 0.10 -0.28 -0.45 0.16 -0.24 19 1 0.01 -0.01 0.00 -0.21 0.12 -0.28 -0.38 0.05 -0.17 4 5 6 A A A Frequencies -- 146.6892 181.2565 222.2016 Red. masses -- 6.8147 10.3110 5.5516 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2136 0.3191 14.9142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.04 -0.12 0.16 -0.09 0.03 0.02 0.09 2 6 -0.06 -0.01 0.00 -0.11 0.14 -0.15 0.22 0.03 0.28 3 6 0.04 -0.09 0.12 0.04 0.06 0.00 -0.22 0.10 -0.07 4 6 -0.08 -0.05 0.10 -0.03 0.12 -0.01 -0.22 0.05 -0.09 5 1 -0.18 0.04 0.03 -0.20 0.18 -0.12 0.07 0.00 0.10 6 1 -0.10 -0.04 0.13 -0.04 0.12 0.03 -0.38 0.06 -0.21 7 1 0.12 -0.16 0.19 0.07 0.04 0.02 -0.19 0.12 -0.08 8 1 -0.07 0.03 -0.04 -0.18 0.20 -0.24 0.30 0.02 0.34 9 16 0.14 0.01 -0.08 -0.14 -0.21 -0.03 0.05 -0.10 -0.05 10 8 0.00 0.03 0.33 0.39 -0.03 0.39 0.05 -0.11 -0.04 11 8 0.25 0.14 -0.13 -0.14 -0.14 -0.12 0.04 -0.03 -0.16 12 6 -0.01 -0.07 0.03 0.01 0.07 -0.04 -0.08 0.05 0.04 13 6 -0.04 -0.04 -0.01 -0.02 0.10 -0.08 0.06 0.05 0.12 14 6 -0.20 0.00 -0.17 0.11 0.03 0.06 -0.06 0.00 0.04 15 1 -0.32 0.06 -0.32 0.13 0.02 0.09 0.07 -0.06 0.13 16 1 -0.24 -0.01 -0.18 0.18 0.00 0.12 -0.17 0.02 -0.03 17 6 -0.14 0.02 -0.13 0.12 0.04 0.03 0.03 0.10 -0.01 18 1 -0.16 0.01 -0.17 0.23 -0.02 0.13 -0.11 0.12 -0.20 19 1 -0.21 0.07 -0.21 0.11 0.05 0.02 0.15 0.11 0.04 7 8 9 A A A Frequencies -- 252.8136 296.5510 327.8723 Red. masses -- 4.6269 11.4245 3.0691 Frc consts -- 0.1742 0.5920 0.1944 IR Inten -- 13.9161 40.5998 16.2324 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.16 -0.13 0.01 -0.11 -0.02 0.04 -0.03 2 6 -0.02 -0.02 0.03 0.03 0.02 0.01 0.01 0.03 -0.04 3 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 0.03 0.01 4 6 0.18 0.01 0.12 -0.07 0.00 -0.07 -0.02 0.03 -0.03 5 1 0.47 -0.01 0.30 -0.29 0.01 -0.22 -0.05 0.05 -0.04 6 1 0.38 0.01 0.24 -0.13 0.00 -0.10 -0.06 0.03 -0.04 7 1 -0.21 -0.01 -0.05 0.11 0.00 -0.01 0.04 0.03 0.02 8 1 -0.10 -0.04 -0.03 0.02 0.02 0.00 0.00 0.03 -0.04 9 16 -0.01 0.05 -0.17 0.27 0.12 -0.13 0.09 0.00 0.06 10 8 -0.02 0.07 0.10 -0.20 0.04 0.21 -0.02 -0.03 -0.01 11 8 -0.04 -0.03 -0.08 -0.21 -0.50 0.21 -0.08 -0.03 -0.07 12 6 -0.13 0.01 -0.05 -0.03 0.01 -0.02 0.01 0.05 -0.02 13 6 -0.10 0.01 -0.03 0.02 0.02 0.01 0.02 0.06 -0.02 14 6 0.00 -0.11 0.05 0.00 0.15 0.10 0.04 -0.19 -0.12 15 1 0.11 -0.16 0.08 -0.05 0.16 0.27 0.21 -0.25 -0.31 16 1 0.02 -0.18 0.11 0.11 0.27 0.07 -0.10 -0.40 -0.06 17 6 0.00 -0.04 0.10 0.04 0.03 -0.06 -0.16 0.06 0.19 18 1 -0.01 -0.02 0.12 0.01 0.01 -0.12 -0.20 0.27 0.37 19 1 0.07 -0.11 0.20 0.10 0.06 -0.04 -0.32 -0.15 0.26 10 11 12 A A A Frequencies -- 335.0048 401.4596 427.4631 Red. masses -- 7.2858 2.5835 3.0202 Frc consts -- 0.4818 0.2453 0.3251 IR Inten -- 72.1115 0.0323 2.6829 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.06 -0.08 -0.06 -0.12 -0.06 0.00 -0.01 2 6 -0.15 0.03 -0.06 -0.04 -0.03 0.05 0.05 0.00 0.10 3 6 0.01 -0.09 -0.01 0.02 0.06 0.00 0.05 -0.02 0.01 4 6 -0.01 0.02 0.03 0.16 -0.02 0.00 -0.05 0.01 -0.03 5 1 0.19 0.05 0.16 -0.27 -0.14 -0.28 -0.11 -0.02 -0.05 6 1 0.00 0.02 0.12 0.40 -0.03 0.05 -0.10 0.02 -0.05 7 1 -0.01 -0.11 0.01 0.07 0.12 -0.03 0.16 -0.08 0.08 8 1 -0.15 0.05 -0.07 -0.09 -0.11 0.07 0.17 0.00 0.19 9 16 0.21 -0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 10 8 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 0.02 -0.01 0.00 11 8 -0.16 0.08 -0.30 -0.01 0.01 -0.02 0.12 0.02 0.12 12 6 -0.15 -0.04 -0.07 -0.11 0.08 0.06 -0.14 0.07 -0.18 13 6 -0.16 0.00 -0.11 -0.06 0.07 0.11 -0.17 0.04 -0.16 14 6 -0.03 0.11 0.16 -0.06 -0.13 0.02 0.06 -0.02 0.01 15 1 -0.21 0.19 0.31 0.15 -0.21 -0.11 -0.09 0.05 -0.14 16 1 0.26 0.23 0.25 -0.21 -0.30 0.05 0.38 -0.19 0.32 17 6 0.08 -0.08 -0.06 0.10 0.07 -0.07 0.01 -0.05 0.04 18 1 0.17 -0.21 -0.08 0.07 -0.10 -0.30 -0.17 0.05 -0.12 19 1 0.24 -0.02 -0.02 0.32 0.24 -0.07 0.36 -0.24 0.39 13 14 15 A A A Frequencies -- 455.3228 490.9858 550.0971 Red. masses -- 2.7442 3.6159 3.3716 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1846 3.2511 3.2722 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 0.04 0.17 -0.09 2 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 -0.06 0.14 0.14 3 6 0.08 -0.04 0.03 0.07 0.17 0.01 0.08 -0.10 -0.17 4 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 0.06 0.12 -0.10 5 1 0.42 0.03 0.17 0.21 -0.17 0.21 0.08 0.03 -0.13 6 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 0.00 0.13 0.07 7 1 0.16 0.07 -0.01 0.09 0.14 0.03 0.10 -0.10 -0.16 8 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.05 -0.02 0.13 0.17 9 16 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 10 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 11 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 0.06 0.02 0.08 12 6 -0.02 0.00 0.13 0.12 0.12 0.01 -0.07 -0.10 0.01 13 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 -0.06 -0.06 0.01 14 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 -0.07 -0.06 0.04 15 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 0.15 -0.18 0.31 16 1 0.01 -0.21 0.20 -0.06 -0.19 -0.08 -0.31 0.09 -0.21 17 6 0.07 0.09 0.01 0.01 -0.14 -0.08 -0.05 -0.07 0.02 18 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 0.23 -0.20 0.29 19 1 0.04 0.21 -0.10 0.04 0.09 -0.24 -0.34 0.04 -0.24 16 17 18 A A A Frequencies -- 596.8204 603.7386 720.9654 Red. masses -- 1.1845 1.4058 3.5496 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4569 5.3281 5.5908 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.01 -0.01 -0.05 0.03 -0.02 0.02 -0.07 2 6 -0.06 0.02 -0.04 0.03 -0.05 -0.03 0.02 0.03 0.07 3 6 0.05 -0.02 0.00 0.02 0.00 0.07 -0.07 0.03 0.02 4 6 -0.02 0.02 -0.02 -0.04 -0.05 0.02 0.04 -0.05 0.02 5 1 0.11 0.02 0.05 0.01 0.00 0.07 -0.06 0.02 -0.09 6 1 -0.13 0.02 -0.04 -0.03 -0.05 -0.02 0.10 -0.05 0.05 7 1 0.08 -0.02 0.01 0.13 -0.04 0.13 -0.32 0.15 -0.14 8 1 -0.15 0.03 -0.12 0.08 -0.05 0.02 0.27 -0.03 0.31 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.02 -0.03 12 6 0.00 -0.01 0.01 -0.05 0.06 -0.07 0.24 -0.09 0.20 13 6 0.02 -0.02 0.04 -0.04 0.05 -0.06 -0.22 0.08 -0.20 14 6 -0.01 -0.01 0.01 0.02 0.01 0.00 0.00 0.03 -0.03 15 1 0.20 -0.12 0.20 0.48 -0.21 0.43 0.06 0.00 0.00 16 1 -0.24 0.09 -0.20 -0.37 0.21 -0.38 -0.30 0.16 -0.31 17 6 -0.01 0.00 0.00 0.02 0.02 0.00 0.01 -0.03 0.01 18 1 -0.43 0.19 -0.42 0.21 -0.07 0.19 -0.03 -0.02 -0.03 19 1 0.39 -0.18 0.36 -0.12 0.09 -0.13 0.30 -0.17 0.30 19 20 21 A A A Frequencies -- 779.3132 823.6087 840.7416 Red. masses -- 1.4031 5.1094 2.8435 Frc consts -- 0.5021 2.0420 1.1842 IR Inten -- 112.2767 0.7733 1.6254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 2 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 3 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 4 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 5 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 6 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 7 1 0.49 -0.12 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 8 1 0.37 -0.03 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 9 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 10 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 11 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 12 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 13 6 0.01 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 14 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 15 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 16 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 17 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 18 1 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 19 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 22 23 24 A A A Frequencies -- 856.1146 916.8170 947.1537 Red. masses -- 2.6350 1.4186 1.5576 Frc consts -- 1.1379 0.7026 0.8233 IR Inten -- 6.6305 2.7855 7.9037 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 2 6 -0.03 0.00 0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 3 6 0.02 -0.06 -0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 4 6 0.09 0.02 0.07 0.08 0.04 0.05 -0.02 0.01 0.02 5 1 -0.38 -0.10 -0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 6 1 -0.68 0.04 -0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 7 1 0.06 -0.17 0.04 -0.26 0.04 -0.10 -0.29 -0.09 -0.18 8 1 -0.03 -0.06 0.10 0.56 -0.07 0.47 0.18 0.02 0.04 9 16 -0.05 0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 10 8 -0.04 0.14 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 11 8 0.10 -0.14 -0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 12 6 0.01 -0.03 -0.05 -0.02 -0.01 -0.02 0.00 0.04 0.00 13 6 -0.03 0.04 0.03 0.03 0.00 0.03 0.00 0.00 0.01 14 6 0.03 -0.01 -0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 15 1 -0.02 0.01 0.08 -0.09 0.00 0.12 0.42 -0.06 -0.45 16 1 0.09 0.11 -0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 17 6 0.00 0.05 0.03 0.01 0.02 0.01 -0.02 0.00 0.03 18 1 0.05 -0.04 -0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 19 1 0.06 0.15 -0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 25 26 27 A A A Frequencies -- 949.8974 980.5363 989.3940 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4819 2.6606 47.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 2 6 0.08 -0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 3 6 -0.01 0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 4 6 -0.02 0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 5 1 -0.23 0.15 -0.10 0.52 0.09 0.39 0.24 0.01 0.14 6 1 0.06 0.03 0.04 -0.05 0.00 -0.08 -0.39 0.01 -0.15 7 1 0.16 -0.02 0.09 -0.31 0.15 -0.18 0.63 -0.27 0.35 8 1 0.19 0.03 -0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 9 16 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 10 8 0.00 -0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 11 8 -0.01 0.02 0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 12 6 0.01 -0.01 0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 13 6 -0.03 -0.02 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 14 6 -0.01 -0.05 -0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 15 1 -0.15 0.02 0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 16 1 0.10 0.12 -0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 17 6 -0.11 -0.03 0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 18 1 0.05 -0.56 -0.33 0.07 -0.21 -0.04 0.03 -0.05 0.00 19 1 0.30 0.45 -0.08 0.11 0.11 0.01 0.07 0.02 0.03 28 29 30 A A A Frequencies -- 1028.5589 1039.6137 1138.6202 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0486 102.9207 7.8834 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.05 0.04 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 5 1 -0.03 -0.01 -0.02 0.02 0.00 0.01 -0.11 0.05 0.10 6 1 0.02 0.00 0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 7 1 -0.04 0.01 -0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 8 1 0.06 -0.01 0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 -0.02 0.01 -0.02 -0.04 0.02 -0.03 -0.01 0.02 0.01 13 6 0.04 -0.02 0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 14 6 0.04 -0.02 0.04 0.11 -0.06 0.11 0.00 0.00 0.00 15 1 -0.16 0.08 -0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 16 1 -0.14 0.08 -0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 17 6 -0.11 0.05 -0.11 0.04 -0.02 0.04 -0.01 0.01 0.02 18 1 0.45 -0.20 0.43 -0.15 0.07 -0.15 0.00 -0.02 -0.02 19 1 0.44 -0.22 0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 31 32 33 A A A Frequencies -- 1146.1808 1168.0597 1182.6642 Red. masses -- 1.4810 9.6123 1.0942 Frc consts -- 1.1463 7.7269 0.9017 IR Inten -- 31.9986 180.9507 7.8229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 0.05 -0.04 -0.03 -0.01 0.05 0.04 0.01 0.02 0.00 3 6 0.02 -0.04 -0.08 0.09 0.00 0.03 0.02 0.00 -0.03 4 6 0.00 -0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 5 1 -0.14 0.44 0.20 -0.02 -0.03 0.00 -0.21 0.62 0.26 6 1 -0.28 0.01 0.47 0.31 -0.05 -0.52 0.28 -0.05 -0.56 7 1 0.20 0.34 -0.24 -0.24 -0.10 -0.03 -0.07 -0.20 0.07 8 1 -0.07 -0.23 0.05 -0.02 0.24 -0.15 -0.09 -0.17 0.09 9 16 -0.01 0.03 0.00 -0.12 0.32 0.03 0.01 -0.01 0.00 10 8 0.01 -0.04 0.01 0.10 -0.49 0.07 0.00 0.02 0.00 11 8 0.00 -0.01 -0.01 0.12 -0.15 -0.13 -0.01 0.01 0.01 12 6 0.00 0.09 0.04 -0.01 -0.04 -0.03 0.00 -0.03 -0.01 13 6 -0.06 0.00 0.06 0.01 0.00 -0.02 -0.04 0.00 0.04 14 6 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.00 0.01 0.00 15 1 -0.07 0.02 0.07 0.01 -0.01 0.00 0.03 0.00 -0.03 16 1 0.15 0.16 -0.08 -0.09 -0.07 0.02 0.00 -0.01 0.00 17 6 0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 -0.01 18 1 -0.01 0.08 0.05 -0.03 0.00 -0.03 -0.01 0.04 0.03 19 1 -0.11 -0.18 0.02 0.00 0.10 -0.06 -0.03 -0.05 0.01 34 35 36 A A A Frequencies -- 1243.9429 1305.8625 1328.8545 Red. masses -- 1.3948 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6712 15.7672 19.1359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 0.04 0.02 -0.02 -0.01 0.03 2 6 -0.03 0.01 0.02 0.05 0.05 -0.05 -0.02 0.03 0.02 3 6 -0.01 0.02 0.04 -0.02 -0.09 0.00 0.01 -0.01 -0.04 4 6 0.00 0.02 0.01 -0.02 0.01 0.05 0.01 -0.04 -0.01 5 1 -0.02 0.04 0.02 0.13 -0.39 -0.15 -0.02 -0.01 0.03 6 1 0.02 0.02 -0.02 0.19 -0.01 -0.40 -0.02 -0.03 0.02 7 1 0.25 0.55 -0.21 0.07 0.14 -0.10 -0.06 -0.16 0.04 8 1 -0.30 -0.56 0.27 -0.05 -0.17 0.06 -0.09 -0.11 0.08 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.11 -0.06 -0.02 0.04 0.04 0.02 0.08 0.02 13 6 0.08 0.00 -0.08 -0.03 0.02 0.04 0.06 0.03 -0.05 14 6 -0.01 0.03 0.03 0.00 -0.01 0.00 0.02 0.00 -0.02 15 1 0.07 -0.02 -0.08 0.19 -0.07 -0.23 -0.32 0.12 0.40 16 1 -0.11 -0.11 0.05 0.24 0.30 -0.09 -0.25 -0.34 0.09 17 6 -0.02 0.02 0.03 0.01 0.00 -0.01 0.00 0.03 0.02 18 1 0.01 -0.08 -0.06 0.06 -0.26 -0.19 0.10 -0.41 -0.31 19 1 0.08 0.13 -0.02 -0.24 -0.31 0.09 -0.25 -0.32 0.11 37 38 39 A A A Frequencies -- 1344.5206 1371.1243 1433.9688 Red. masses -- 1.3759 2.4255 4.2648 Frc consts -- 1.4654 2.6867 5.1669 IR Inten -- 4.7698 26.3550 10.1782 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 -0.02 0.00 0.04 -0.11 -0.02 0.18 2 6 -0.05 -0.03 0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 3 6 0.02 0.08 0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 4 6 0.02 0.00 -0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 5 1 -0.09 0.26 0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 6 1 -0.13 0.02 0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 7 1 -0.08 -0.13 0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 8 1 0.05 0.13 -0.04 -0.22 -0.33 0.18 -0.17 -0.31 0.20 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 -0.03 -0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 13 6 0.05 0.03 -0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 14 6 -0.04 -0.01 0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 15 1 0.29 -0.12 -0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 16 1 0.23 0.33 -0.07 0.26 0.36 -0.07 0.00 0.01 0.00 17 6 0.01 0.05 0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 18 1 0.10 -0.34 -0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 19 1 -0.24 -0.27 0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1491.2156 1600.3725 1761.1694 Red. masses -- 9.7035 8.6314 9.9171 Frc consts -- 12.7133 13.0249 18.1233 IR Inten -- 233.3486 50.8594 3.2573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.41 0.25 -0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 -0.05 -0.43 0.05 -0.04 -0.05 0.03 3 6 -0.21 -0.11 0.22 0.16 0.22 -0.26 0.01 -0.01 -0.01 4 6 0.26 -0.06 -0.51 -0.13 -0.21 0.28 -0.01 0.00 0.02 5 1 0.06 0.01 0.09 0.18 -0.20 -0.21 0.00 0.00 0.03 6 1 0.07 0.00 0.07 0.13 -0.15 -0.28 0.01 -0.01 0.00 7 1 -0.09 -0.15 0.24 -0.01 -0.16 -0.07 0.04 0.02 -0.04 8 1 0.07 -0.28 0.12 0.13 -0.02 -0.12 0.06 0.12 -0.03 9 16 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.09 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.01 -0.01 0.01 -0.03 -0.02 0.17 0.01 -0.17 13 6 -0.02 0.02 0.07 0.02 -0.01 -0.03 0.15 0.63 0.15 14 6 0.02 0.02 -0.02 -0.04 -0.02 0.03 -0.12 -0.05 0.10 15 1 -0.02 0.03 0.03 -0.01 -0.04 -0.03 -0.03 -0.08 -0.01 16 1 0.00 -0.02 0.01 0.00 0.02 0.02 -0.06 0.02 0.07 17 6 0.01 -0.01 -0.02 0.02 0.06 0.01 -0.13 -0.49 -0.11 18 1 -0.01 0.07 0.01 0.05 0.00 -0.04 -0.19 -0.14 0.14 19 1 -0.01 -0.05 0.01 -0.03 0.00 0.03 0.11 -0.15 -0.19 43 44 45 A A A Frequencies -- 1767.6439 2723.0427 2728.1423 Red. masses -- 9.8020 1.0946 1.0950 Frc consts -- 18.0449 4.7818 4.8015 IR Inten -- 3.6734 37.0389 40.8720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.03 -0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 0.03 6 1 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 7 1 0.07 0.09 -0.03 0.04 -0.08 -0.13 0.00 0.00 0.00 8 1 -0.04 -0.01 0.03 0.01 -0.01 -0.01 0.06 -0.07 -0.08 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.48 0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.39 -0.18 0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 15 1 -0.09 -0.27 -0.03 0.31 0.65 0.02 -0.03 -0.07 0.00 16 1 -0.11 0.17 0.20 -0.30 0.32 0.48 0.03 -0.04 -0.05 17 6 0.05 0.17 0.03 0.01 0.00 -0.01 0.06 0.00 -0.06 18 1 0.07 0.05 -0.05 -0.05 -0.04 0.04 -0.50 -0.40 0.33 19 1 -0.07 0.02 0.08 -0.03 0.04 0.05 -0.26 0.40 0.47 46 47 48 A A A Frequencies -- 2736.1257 2743.3531 2753.0358 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1784 23.7517 127.2354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 3 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 6 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 7 1 -0.26 0.49 0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 8 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 16 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.06 0.05 19 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0425 2779.5127 2788.2669 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3775 220.5143 122.7514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.10 0.10 -0.16 -0.01 -0.01 0.01 -0.02 -0.02 0.04 6 1 0.05 0.94 -0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 7 1 -0.04 0.07 0.11 0.01 -0.02 -0.04 0.01 -0.02 -0.03 8 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.02 -0.01 0.02 15 1 0.04 0.11 0.01 0.23 0.54 0.04 0.12 0.28 0.02 16 1 0.05 -0.07 -0.09 0.28 -0.35 -0.47 0.14 -0.18 -0.24 17 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 18 1 0.02 0.02 -0.01 -0.22 -0.16 0.16 0.43 0.30 -0.30 19 1 -0.01 0.01 0.01 0.15 -0.18 -0.24 -0.28 0.35 0.47 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.096511638.216231927.19206 X 0.99026 0.11581 -0.07724 Y -0.11429 0.99316 0.02377 Z 0.07947 -0.01471 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29549 1.10165 0.93646 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.4 (Joules/Mol) 82.37007 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.43 211.05 260.79 319.70 (Kelvin) 363.74 426.67 471.73 482.00 577.61 615.02 655.11 706.42 791.47 858.69 868.64 1037.31 1121.26 1184.99 1209.64 1231.76 1319.09 1362.74 1366.69 1410.77 1423.52 1479.86 1495.77 1638.22 1649.10 1680.58 1701.59 1789.75 1878.84 1911.92 1934.46 1972.74 2063.16 2145.52 2302.58 2533.93 2543.24 3917.85 3925.18 3936.67 3947.07 3961.00 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115935D-43 -43.935784 -101.165881 Total V=0 0.276584D+17 16.441827 37.858706 Vib (Bot) 0.180392D-57 -57.743783 -132.959975 Vib (Bot) 1 0.387062D+01 0.587781 1.353415 Vib (Bot) 2 0.210366D+01 0.322975 0.743678 Vib (Bot) 3 0.138361D+01 0.141014 0.324696 Vib (Bot) 4 0.110762D+01 0.044391 0.102214 Vib (Bot) 5 0.889375D+00 -0.050915 -0.117237 Vib (Bot) 6 0.770965D+00 -0.112965 -0.260113 Vib (Bot) 7 0.642535D+00 -0.192103 -0.442334 Vib (Bot) 8 0.570619D+00 -0.243654 -0.561033 Vib (Bot) 9 0.556017D+00 -0.254912 -0.586957 Vib (Bot) 10 0.443496D+00 -0.353110 -0.813066 Vib (Bot) 11 0.408417D+00 -0.388897 -0.895467 Vib (Bot) 12 0.374996D+00 -0.425973 -0.980839 Vib (Bot) 13 0.337410D+00 -0.471843 -1.086458 Vib (Bot) 14 0.285255D+00 -0.544767 -1.254372 Vib (Bot) 15 0.251010D+00 -0.600309 -1.382263 Vib (Bot) 16 0.246374D+00 -0.608406 -1.400906 Vib (V=0) 0.430356D+03 2.633828 6.064613 Vib (V=0) 1 0.440278D+01 0.643727 1.482237 Vib (V=0) 2 0.266226D+01 0.425251 0.979176 Vib (V=0) 3 0.197118D+01 0.294727 0.678634 Vib (V=0) 4 0.171525D+01 0.234326 0.539557 Vib (V=0) 5 0.152029D+01 0.181926 0.418900 Vib (V=0) 6 0.141891D+01 0.151953 0.349886 Vib (V=0) 7 0.131416D+01 0.118647 0.273195 Vib (V=0) 8 0.125869D+01 0.099918 0.230069 Vib (V=0) 9 0.124777D+01 0.096133 0.221355 Vib (V=0) 10 0.116835D+01 0.067572 0.155591 Vib (V=0) 11 0.114560D+01 0.059034 0.135932 Vib (V=0) 12 0.112500D+01 0.051152 0.117781 Vib (V=0) 13 0.110320D+01 0.042653 0.098211 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025088 0.057768 Vib (V=0) 16 0.105740D+01 0.024241 0.055817 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750732D+06 5.875485 13.528804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001573 -0.000015101 -0.000004117 2 6 -0.000003248 0.000016922 -0.000002764 3 6 0.000000259 0.000007492 -0.000010491 4 6 -0.000012549 -0.000004639 0.000008874 5 1 0.000000654 -0.000000147 0.000000416 6 1 0.000001026 -0.000000396 0.000001050 7 1 0.000002641 0.000000370 -0.000000150 8 1 0.000000781 0.000000361 0.000001641 9 16 -0.000010215 0.000006059 0.000010276 10 8 0.000002783 0.000000081 0.000003450 11 8 0.000014366 -0.000014325 -0.000007435 12 6 -0.000000274 0.000003065 0.000000097 13 6 0.000001753 0.000000500 -0.000001354 14 6 0.000000786 -0.000000535 0.000000776 15 1 -0.000000130 0.000000139 -0.000000286 16 1 -0.000000042 0.000000016 -0.000000042 17 6 -0.000000120 -0.000000063 0.000000213 18 1 -0.000000055 0.000000169 -0.000000147 19 1 0.000000010 0.000000032 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016922 RMS 0.000005524 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021450 RMS 0.000004493 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07499 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05446 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18494 0.22373 0.25907 0.26452 0.26828 Eigenvalues --- 0.26897 0.27045 0.27599 0.27924 0.28068 Eigenvalues --- 0.28528 0.36632 0.37091 0.39171 0.44804 Eigenvalues --- 0.50192 0.53859 0.62496 0.75611 0.76645 Eigenvalues --- 0.81666 Eigenvectors required to have negative eigenvalues: R8 R12 D9 D2 R2 1 -0.76460 0.23254 0.18912 -0.18347 -0.16939 D4 R6 R1 D17 D10 1 -0.16462 0.16227 0.15561 0.15017 0.14112 Angle between quadratic step and forces= 80.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00002 0.00000 0.00000 0.00000 2.62153 R2 2.66453 0.00000 0.00000 0.00001 0.00001 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79569 0.00000 0.00000 -0.00001 -0.00001 2.79568 R6 2.63215 0.00001 0.00000 0.00000 0.00000 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62409 -0.00001 0.00000 0.00015 0.00015 3.62425 R9 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R12 2.78077 0.00002 0.00000 0.00002 0.00002 2.78079 R13 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R14 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R15 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A4 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A5 2.08795 0.00000 0.00000 0.00003 0.00003 2.08798 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A8 1.67348 -0.00001 0.00000 -0.00008 -0.00008 1.67340 A9 2.08644 0.00000 0.00000 0.00003 0.00003 2.08647 A10 1.66838 0.00001 0.00000 0.00003 0.00003 1.66841 A11 2.04581 0.00000 0.00000 -0.00002 -0.00002 2.04579 A12 1.63235 0.00000 0.00000 0.00000 0.00000 1.63235 A13 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A14 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A15 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A16 2.28108 0.00000 0.00000 0.00001 0.00001 2.28108 A17 2.09587 -0.00002 0.00000 -0.00004 -0.00004 2.09583 A18 2.01006 0.00000 0.00000 0.00002 0.00002 2.01007 A19 2.10676 0.00000 0.00000 -0.00001 -0.00001 2.10675 A20 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A21 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A22 2.11888 0.00000 0.00000 -0.00001 -0.00001 2.11887 A23 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A24 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 3.04092 0.00000 0.00000 0.00002 0.00002 3.04095 D2 -0.49166 0.00000 0.00000 0.00010 0.00010 -0.49156 D3 0.02877 0.00000 0.00000 0.00000 0.00000 0.02877 D4 2.77937 0.00000 0.00000 0.00008 0.00008 2.77944 D5 -0.02237 0.00000 0.00000 0.00004 0.00004 -0.02233 D6 -3.00281 0.00000 0.00000 -0.00003 -0.00003 -3.00284 D7 2.99125 0.00000 0.00000 0.00006 0.00006 2.99131 D8 0.01080 0.00000 0.00000 0.00000 0.00000 0.01080 D9 0.47639 0.00000 0.00000 -0.00014 -0.00014 0.47625 D10 -2.64948 0.00000 0.00000 -0.00015 -0.00015 -2.64963 D11 -3.04029 0.00000 0.00000 -0.00007 -0.00007 -3.04035 D12 0.11702 0.00000 0.00000 -0.00007 -0.00007 0.11695 D13 -2.91649 0.00000 0.00000 -0.00008 -0.00008 -2.91657 D14 0.06304 0.00000 0.00000 -0.00002 -0.00002 0.06303 D15 -1.16870 0.00000 0.00000 -0.00010 -0.00010 -1.16880 D16 1.81083 0.00000 0.00000 -0.00003 -0.00003 1.81080 D17 0.53195 0.00000 0.00000 -0.00013 -0.00013 0.53181 D18 -2.77170 0.00000 0.00000 -0.00007 -0.00007 -2.77177 D19 1.12038 -0.00001 0.00000 -0.00001 -0.00001 1.12037 D20 -3.03354 0.00000 0.00000 -0.00001 -0.00001 -3.03355 D21 -0.97748 -0.00001 0.00000 -0.00003 -0.00003 -0.97750 D22 -0.51204 0.00000 0.00000 0.00009 0.00009 -0.51195 D23 2.61742 0.00000 0.00000 0.00006 0.00006 2.61748 D24 2.92507 0.00000 0.00000 0.00003 0.00003 2.92510 D25 -0.22866 0.00000 0.00000 0.00001 0.00001 -0.22865 D26 1.21234 -0.00001 0.00000 0.00000 0.00000 1.21234 D27 -1.94139 -0.00001 0.00000 -0.00003 -0.00003 -1.94142 D28 1.84505 -0.00001 0.00000 -0.00010 -0.00010 1.84495 D29 0.01290 0.00000 0.00000 0.00005 0.00005 0.01294 D30 3.13843 0.00000 0.00000 0.00005 0.00005 3.13848 D31 -3.11609 0.00000 0.00000 0.00007 0.00007 -3.11602 D32 0.00944 0.00000 0.00000 0.00007 0.00007 0.00952 D33 -3.12218 0.00000 0.00000 0.00001 0.00001 -3.12218 D34 0.02151 0.00000 0.00000 0.00002 0.00002 0.02153 D35 0.00614 0.00000 0.00000 -0.00002 -0.00002 0.00612 D36 -3.13335 0.00000 0.00000 -0.00001 -0.00001 -3.13336 D37 3.13207 0.00000 0.00000 0.00001 0.00001 3.13208 D38 -0.01985 0.00000 0.00000 0.00000 0.00000 -0.01985 D39 0.00749 0.00000 0.00000 0.00001 0.00001 0.00750 D40 3.13876 0.00000 0.00000 0.00000 0.00000 3.13875 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.517420D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,11) 1.9178 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4263 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R13 R(12,13) 1.487 -DE/DX = 0.0 ! ! R14 R(12,14) 1.34 -DE/DX = 0.0 ! ! R15 R(13,17) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0796 -DE/DX = 0.0 ! ! R19 R(17,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7073 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5007 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3796 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.443 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6307 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.2526 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9709 -DE/DX = 0.0 ! ! A8 A(4,3,11) 95.8833 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.5441 -DE/DX = 0.0 ! ! A10 A(7,3,11) 95.5909 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2165 -DE/DX = 0.0 ! ! A12 A(11,3,12) 93.5268 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9555 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.422 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9608 -DE/DX = 0.0 ! ! A16 A(10,9,11) 130.696 -DE/DX = 0.0 ! ! A17 A(3,11,9) 120.0846 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.1677 -DE/DX = 0.0 ! ! A19 A(3,12,14) 120.7084 -DE/DX = 0.0 ! ! A20 A(13,12,14) 124.12 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2462 -DE/DX = 0.0 ! ! A22 A(2,13,17) 121.4026 -DE/DX = 0.0 ! ! A23 A(12,13,17) 123.3447 -DE/DX = 0.0 ! ! A24 A(12,14,15) 123.4152 -DE/DX = 0.0 ! ! A25 A(12,14,16) 123.5075 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0772 -DE/DX = 0.0 ! ! A27 A(13,17,18) 123.6917 -DE/DX = 0.0 ! ! A28 A(13,17,19) 123.2968 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0091 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 174.2321 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -28.1702 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 1.6483 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 159.246 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -1.2815 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -172.0484 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 171.3859 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.6191 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 27.2953 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) -151.8042 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) -174.1956 -DE/DX = 0.0 ! ! D12 D(8,2,13,17) 6.7048 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -167.1026 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 3.6121 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) -66.9617 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) 103.7531 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 30.4784 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) -158.8069 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 64.1932 -DE/DX = 0.0 ! ! D20 D(7,3,11,9) -173.809 -DE/DX = 0.0 ! ! D21 D(12,3,11,9) -56.0052 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) -29.3375 -DE/DX = 0.0 ! ! D23 D(4,3,12,14) 149.967 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) 167.5943 -DE/DX = 0.0 ! ! D25 D(7,3,12,14) -13.1012 -DE/DX = 0.0 ! ! D26 D(11,3,12,13) 69.462 -DE/DX = 0.0 ! ! D27 D(11,3,12,14) -111.2335 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) 105.7136 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) 0.7389 -DE/DX = 0.0 ! ! D30 D(3,12,13,17) 179.8188 -DE/DX = 0.0 ! ! D31 D(14,12,13,2) -178.5388 -DE/DX = 0.0 ! ! D32 D(14,12,13,17) 0.5412 -DE/DX = 0.0 ! ! D33 D(3,12,14,15) -178.8878 -DE/DX = 0.0 ! ! D34 D(3,12,14,16) 1.2325 -DE/DX = 0.0 ! ! D35 D(13,12,14,15) 0.3518 -DE/DX = 0.0 ! ! D36 D(13,12,14,16) -179.5279 -DE/DX = 0.0 ! ! D37 D(2,13,17,18) 179.4545 -DE/DX = 0.0 ! ! D38 D(2,13,17,19) -1.1375 -DE/DX = 0.0 ! ! D39 D(12,13,17,18) 0.4294 -DE/DX = 0.0 ! ! D40 D(12,13,17,19) 179.8375 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|Freq|RPM6|ZDO|C8H8O2S1|BHTTH|22- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO F req||Title Card Required||0,1|C,-0.1025369506,-1.3185703088,1.57086109 61|C,-0.2588530131,0.0554133941,1.4604327608|C,0.9974511442,-1.3185747 994,-0.5644584551|C,0.5521109757,-2.0319743669,0.5458676675|H,-0.58444 50255,-1.8670905902,2.3807447152|H,0.5686398415,-3.1162427041,0.555698 6981|H,1.3183791914,-1.8340709695,-1.4717112141|H,-0.8436570714,0.6059 960085,2.1979465771|S,-1.6296210733,0.0041546285,-0.4180254496|O,-1.99 72026003,1.37131183,-0.591618954|O,-0.7469865435,-0.8609641075,-1.2167 145381|C,1.4114263115,0.1015672161,-0.4061994101|C,0.7232085308,0.8431 935934,0.6835017165|C,2.3515618795,0.6327678876,-1.1996238386|H,2.6978 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THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 02:20:02 2018.