Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11568. 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 07-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Ex tension\Non aromatic Xylylene Exo Optimisation.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.55689 4.8981 1.63115 C -0.16173 4.8981 1.63115 C 0.53581 6.10585 1.63115 C -0.16185 7.31436 1.62995 C -1.55667 7.31428 1.62947 C -2.25427 6.10608 1.63046 H -2.10665 3.94579 1.6316 H 0.38778 3.94559 1.63246 H 1.63549 6.10593 1.63178 H -3.35388 6.10626 1.63028 C -2.32701 8.64777 1.62813 H -1.79041 9.57349 1.62758 C 0.60866 8.64775 1.62986 H 1.67865 8.64523 1.63073 H -3.397 8.65173 1.62776 H 0.07768 9.57671 1.62895 S -1.46943 5.64817 0.21152 O -2.01028 7.01462 0.21346 O -0.00095 5.70184 0.19109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(3,19) 1.5891 estimate D2E/DX2 ! ! R9 R(4,5) 1.3948 estimate D2E/DX2 ! ! R10 R(4,13) 1.54 estimate D2E/DX2 ! ! R11 R(5,6) 1.3951 estimate D2E/DX2 ! ! R12 R(5,11) 1.54 estimate D2E/DX2 ! ! R13 R(6,10) 1.0996 estimate D2E/DX2 ! ! R14 R(6,17) 1.6849 estimate D2E/DX2 ! ! R15 R(11,12) 1.07 estimate D2E/DX2 ! ! R16 R(11,15) 1.07 estimate D2E/DX2 ! ! R17 R(13,14) 1.07 estimate D2E/DX2 ! ! R18 R(13,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.4696 estimate D2E/DX2 ! ! R20 R(17,19) 1.4696 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(2,3,19) 67.1012 estimate D2E/DX2 ! ! A10 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A11 A(4,3,19) 92.8967 estimate D2E/DX2 ! ! A12 A(9,3,19) 109.7749 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A14 A(3,4,13) 119.9811 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.0249 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A17 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A18 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A20 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A21 A(1,6,17) 62.1061 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A23 A(5,6,17) 90.1056 estimate D2E/DX2 ! ! A24 A(10,6,17) 117.7558 estimate D2E/DX2 ! ! A25 A(5,11,12) 119.8865 estimate D2E/DX2 ! ! A26 A(5,11,15) 120.2269 estimate D2E/DX2 ! ! A27 A(12,11,15) 119.8865 estimate D2E/DX2 ! ! A28 A(4,13,14) 119.8865 estimate D2E/DX2 ! ! A29 A(4,13,16) 120.2269 estimate D2E/DX2 ! ! A30 A(14,13,16) 119.8865 estimate D2E/DX2 ! ! A31 A(6,17,18) 64.835 estimate D2E/DX2 ! ! A32 A(6,17,19) 117.8541 estimate D2E/DX2 ! ! A33 A(18,17,19) 109.5 estimate D2E/DX2 ! ! A34 A(3,19,17) 109.5248 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 72.3647 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D9 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D10 D(7,1,6,17) -107.63 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D13 D(1,2,3,19) -79.6598 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D16 D(8,2,3,19) 100.4193 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D18 D(2,3,4,13) -179.9964 estimate D2E/DX2 ! ! D19 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D20 D(9,3,4,13) -0.0151 estimate D2E/DX2 ! ! D21 D(19,3,4,5) 65.1591 estimate D2E/DX2 ! ! D22 D(19,3,4,13) -114.8714 estimate D2E/DX2 ! ! D23 D(2,3,19,17) 62.4681 estimate D2E/DX2 ! ! D24 D(4,3,19,17) -58.9984 estimate D2E/DX2 ! ! D25 D(9,3,19,17) 177.6282 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D28 D(13,4,5,6) -179.9563 estimate D2E/DX2 ! ! D29 D(13,4,5,11) 0.031 estimate D2E/DX2 ! ! D30 D(3,4,13,14) 0.0 estimate D2E/DX2 ! ! D31 D(3,4,13,16) 180.0 estimate D2E/DX2 ! ! D32 D(5,4,13,14) 179.9694 estimate D2E/DX2 ! ! D33 D(5,4,13,16) -0.0306 estimate D2E/DX2 ! ! D34 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D35 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D36 D(4,5,6,17) -57.412 estimate D2E/DX2 ! ! D37 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D38 D(11,5,6,10) 0.0007 estimate D2E/DX2 ! ! D39 D(11,5,6,17) 122.6006 estimate D2E/DX2 ! ! D40 D(4,5,11,12) 0.0 estimate D2E/DX2 ! ! D41 D(4,5,11,15) 180.0 estimate D2E/DX2 ! ! D42 D(6,5,11,12) 179.9874 estimate D2E/DX2 ! ! D43 D(6,5,11,15) -0.0126 estimate D2E/DX2 ! ! D44 D(1,6,17,18) -171.1115 estimate D2E/DX2 ! ! D45 D(1,6,17,19) -71.3895 estimate D2E/DX2 ! ! D46 D(5,6,17,18) -46.7262 estimate D2E/DX2 ! ! D47 D(5,6,17,19) 52.9958 estimate D2E/DX2 ! ! D48 D(10,6,17,18) 77.7347 estimate D2E/DX2 ! ! D49 D(10,6,17,19) 177.4567 estimate D2E/DX2 ! ! D50 D(6,17,19,3) 4.1894 estimate D2E/DX2 ! ! D51 D(18,17,19,3) 75.3401 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556890 4.898102 1.631146 2 6 0 -0.161730 4.898102 1.631146 3 6 0 0.535808 6.105853 1.631146 4 6 0 -0.161846 7.314362 1.629947 5 6 0 -1.556671 7.314284 1.629468 6 6 0 -2.254272 6.106078 1.630464 7 1 0 -2.106649 3.945785 1.631596 8 1 0 0.387778 3.945589 1.632461 9 1 0 1.635488 6.105933 1.631780 10 1 0 -3.353876 6.106261 1.630284 11 6 0 -2.327009 8.647767 1.628134 12 1 0 -1.790410 9.573489 1.627575 13 6 0 0.608658 8.647750 1.629865 14 1 0 1.678655 8.645227 1.630728 15 1 0 -3.397002 8.651734 1.627763 16 1 0 0.077684 9.576710 1.628947 17 16 0 -1.469429 5.648165 0.211524 18 8 0 -2.010282 7.014620 0.213457 19 8 0 -0.000951 5.701837 0.191093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 3.827934 4.329946 3.828454 2.542814 1.540000 12 H 4.681216 4.950945 4.175620 2.784938 2.271265 13 C 4.330065 3.827971 2.542941 1.540000 2.542987 14 H 4.950727 4.174681 2.784693 2.271265 3.498391 15 H 4.180404 4.955476 4.684924 3.500686 2.274993 16 H 4.955926 4.684730 3.500961 2.274993 2.791001 17 S 1.607971 2.070748 2.499156 2.549100 2.189550 18 O 2.587480 3.147481 3.052585 2.347979 1.516789 19 O 2.267308 1.656982 1.589054 2.167124 2.662550 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 1.099604 2.494641 4.320704 4.989364 0.000000 11 C 2.542731 4.707144 5.429601 4.707687 2.741115 12 H 3.498302 5.636584 6.034715 4.874499 3.803433 13 C 3.828376 5.429675 4.707347 2.741390 4.707530 14 H 4.681366 6.034341 4.873701 2.539661 5.636729 15 H 2.790377 4.879649 6.039237 5.639776 2.545839 16 H 4.181304 6.039754 5.639653 3.804346 4.880535 17 S 1.684950 2.306676 2.892585 3.444879 2.402889 18 O 1.700849 3.382034 4.145264 4.016091 2.153546 19 O 2.704192 3.097213 2.305007 2.217387 3.671094 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.935668 2.571483 0.000000 14 H 4.005666 3.591113 1.070000 0.000000 15 H 1.070000 1.852234 4.005662 5.075662 0.000000 16 H 2.577884 1.868097 1.070000 1.852234 3.595695 17 S 3.426345 4.185260 3.915054 4.572412 3.839622 18 O 2.183757 2.931874 3.395905 4.275019 2.569707 19 O 4.019221 4.500593 3.334680 3.682006 4.722189 16 17 18 19 16 H 0.000000 17 S 4.453775 0.000000 18 O 3.595486 1.469600 0.000000 19 O 4.133794 1.469600 2.400273 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 -1.481255 -0.433971 -0.880497 2 6 0 -1.475762 0.947109 -0.682859 3 6 0 -0.286681 1.600912 -0.360602 4 6 0 0.897426 0.873416 -0.234680 5 6 0 0.891767 -0.507396 -0.431818 6 6 0 -0.297573 -1.161110 -0.755137 7 1 0 -2.418765 -0.949186 -1.135000 8 1 0 -2.408974 1.520192 -0.782519 9 1 0 -0.282154 2.689579 -0.205424 10 1 0 -0.301757 -2.249647 -0.910698 11 6 0 2.198321 -1.310659 -0.292939 12 1 0 3.109635 -0.807678 -0.045115 13 6 0 2.210187 1.595621 0.121239 14 1 0 2.212083 2.655015 0.271507 15 1 0 2.197935 -2.370024 -0.443420 16 1 0 3.120411 1.041655 0.218779 17 16 0 -1.010251 -0.566684 0.651207 18 8 0 0.330206 -1.143327 0.825516 19 8 0 -0.955579 0.882515 0.889028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100800 1.4526031 1.0578038 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 376.8488667760 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.617365433454 A.U. after 56 cycles NFock= 55 Conv=0.63D-08 -V/T= 1.0175 ********************************************************************** 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 -- -1.46447 -1.21412 -1.08124 -1.06778 -0.96854 Alpha occ. eigenvalues -- -0.91839 -0.87034 -0.82919 -0.75545 -0.73676 Alpha occ. eigenvalues -- -0.66922 -0.65195 -0.64148 -0.60894 -0.59349 Alpha occ. eigenvalues -- -0.56775 -0.54987 -0.52712 -0.51940 -0.50207 Alpha occ. eigenvalues -- -0.48486 -0.47602 -0.46010 -0.43961 -0.41070 Alpha occ. eigenvalues -- -0.37734 -0.32284 -0.27988 -0.24181 Alpha virt. eigenvalues -- -0.04670 -0.02044 -0.00011 0.02402 0.05193 Alpha virt. eigenvalues -- 0.07313 0.09913 0.11165 0.11931 0.13401 Alpha virt. eigenvalues -- 0.14060 0.14737 0.15769 0.16203 0.17659 Alpha virt. eigenvalues -- 0.18571 0.19266 0.19455 0.20234 0.21745 Alpha virt. eigenvalues -- 0.22551 0.26044 0.26672 0.27174 0.28010 Alpha virt. eigenvalues -- 0.28120 0.28404 0.29305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.626300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.074156 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.917689 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.161772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.758436 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.038436 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.772160 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.822909 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832866 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.799396 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.503683 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853393 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.203586 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.865437 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.850315 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840424 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.975123 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.607922 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.495997 Mulliken charges: 1 1 C -0.626300 2 C -0.074156 3 C 0.082311 4 C -0.161772 5 C 0.241564 6 C -0.038436 7 H 0.227840 8 H 0.177091 9 H 0.167134 10 H 0.200604 11 C -0.503683 12 H 0.146607 13 C -0.203586 14 H 0.134563 15 H 0.149685 16 H 0.159576 17 S 1.024877 18 O -0.607922 19 O -0.495997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.398460 2 C 0.102934 3 C 0.249445 4 C -0.161772 5 C 0.241564 6 C 0.162168 11 C -0.207391 13 C 0.090552 17 S 1.024877 18 O -0.607922 19 O -0.495997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8599 Y= 2.4856 Z= -1.2863 Tot= 4.0015 N-N= 3.768488667760D+02 E-N=-6.786681287829D+02 KE=-3.533340911986D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007626181 -0.185487253 0.183762499 2 6 0.037151777 -0.134284722 0.135927306 3 6 0.079611686 0.017481359 0.002080823 4 6 0.127680906 0.216628266 0.055587657 5 6 -0.074563279 0.239035752 0.073316299 6 6 -0.171518619 -0.029790598 0.196821917 7 1 -0.002772062 -0.009430543 0.014405604 8 1 -0.000420871 -0.000428458 0.001267969 9 1 0.002184002 0.000725407 0.001917457 10 1 -0.014036214 0.000713243 0.018022932 11 6 0.037534733 -0.059998905 0.018382760 12 1 -0.003994778 -0.006390813 0.000413993 13 6 -0.062200179 -0.122374269 0.001536859 14 1 -0.003505338 -0.001165018 -0.000119989 15 1 0.008140639 -0.001205162 0.001716629 16 1 -0.001036778 -0.002445837 -0.001451156 17 16 -0.082382214 -0.127634217 -0.422629995 18 8 -0.043193721 0.183840530 -0.156618280 19 8 0.174946490 0.022211237 -0.124341283 ------------------------------------------------------------------- Cartesian Forces: Max 0.422629995 RMS 0.106773638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.444657290 RMS 0.080675446 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01711 Eigenvalues --- 0.01758 0.02155 0.02157 0.02243 0.02373 Eigenvalues --- 0.03093 0.03653 0.04027 0.04063 0.06793 Eigenvalues --- 0.09661 0.11136 0.13328 0.14059 0.15908 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19639 0.20221 0.22967 0.24177 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.32270 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.36745 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40546 Eigenvalues --- 0.41848 0.43766 0.46438 0.46476 0.76244 Eigenvalues --- 0.87694 RFO step: Lambda=-6.84397057D-01 EMin= 2.36824039D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.05671545 RMS(Int)= 0.00151815 Iteration 2 RMS(Cart)= 0.00117454 RMS(Int)= 0.00067678 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00067678 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.08162 0.00000 0.02457 0.02353 2.66000 R2 2.63584 0.18769 0.00000 0.06537 0.06482 2.70067 R3 2.07796 0.00956 0.00000 0.00382 0.00382 2.08178 R4 2.63562 0.15593 0.00000 0.05225 0.05179 2.68741 R5 2.07805 0.00016 0.00000 0.00006 0.00006 2.07811 R6 2.63697 0.09255 0.00000 0.03181 0.03137 2.66834 R7 2.07809 0.00219 0.00000 0.00087 0.00087 2.07897 R8 3.00288 0.17596 0.00000 0.07835 0.07867 3.08155 R9 2.63584 0.08179 0.00000 0.02748 0.02707 2.66291 R10 2.91018 -0.14248 0.00000 -0.06000 -0.06000 2.85018 R11 2.63643 0.16919 0.00000 0.05966 0.05970 2.69613 R12 2.91018 -0.07940 0.00000 -0.03344 -0.03344 2.87674 R13 2.07795 0.01403 0.00000 0.00561 0.00561 2.08356 R14 3.18409 0.44466 0.00000 0.17510 0.17588 3.35997 R15 2.02201 -0.00753 0.00000 -0.00291 -0.00291 2.01910 R16 2.02201 -0.00815 0.00000 -0.00315 -0.00315 2.01886 R17 2.02201 -0.00350 0.00000 -0.00135 -0.00135 2.02065 R18 2.02201 -0.00161 0.00000 -0.00062 -0.00062 2.02139 R19 2.77714 0.18663 0.00000 0.04881 0.04881 2.82595 R20 2.77714 0.18912 0.00000 0.05392 0.05534 2.83249 A1 2.09437 -0.03955 0.00000 -0.01700 -0.01717 2.07720 A2 2.09435 0.01737 0.00000 0.00734 0.00740 2.10175 A3 2.09447 0.02218 0.00000 0.00967 0.00973 2.10421 A4 2.09455 -0.00417 0.00000 -0.00338 -0.00344 2.09110 A5 2.09406 0.00151 0.00000 0.00141 0.00143 2.09549 A6 2.09458 0.00267 0.00000 0.00197 0.00199 2.09657 A7 2.09429 0.04049 0.00000 0.02025 0.02035 2.11464 A8 2.09462 -0.02341 0.00000 -0.01174 -0.01235 2.08227 A9 1.17114 0.11423 0.00000 0.05560 0.05499 1.22613 A10 2.09427 -0.01706 0.00000 -0.00850 -0.00860 2.08568 A11 1.62135 0.00303 0.00000 -0.00055 -0.00118 1.62018 A12 1.91593 -0.04311 0.00000 -0.01652 -0.01586 1.90007 A13 2.09429 -0.00634 0.00000 -0.00547 -0.00615 2.08814 A14 2.09407 -0.00352 0.00000 -0.00019 0.00015 2.09422 A15 2.09483 0.00985 0.00000 0.00566 0.00599 2.10082 A16 2.09448 -0.01950 0.00000 -0.01045 -0.01063 2.08384 A17 2.09459 0.00788 0.00000 0.00441 0.00450 2.09909 A18 2.09411 0.01162 0.00000 0.00604 0.00613 2.10025 A19 2.09440 0.02914 0.00000 0.01609 0.01572 2.11012 A20 2.09453 -0.01778 0.00000 -0.00916 -0.00944 2.08510 A21 1.08396 0.14454 0.00000 0.07269 0.07265 1.15661 A22 2.09426 -0.01132 0.00000 -0.00691 -0.00748 2.08677 A23 1.57264 -0.00924 0.00000 -0.00320 -0.00368 1.56896 A24 2.05523 -0.04158 0.00000 -0.01816 -0.01792 2.03730 A25 2.09241 0.00113 0.00000 0.00055 0.00055 2.09296 A26 2.09836 -0.00175 0.00000 -0.00085 -0.00085 2.09751 A27 2.09241 0.00062 0.00000 0.00030 0.00030 2.09272 A28 2.09241 -0.00016 0.00000 -0.00008 -0.00008 2.09234 A29 2.09836 -0.00206 0.00000 -0.00100 -0.00100 2.09736 A30 2.09241 0.00222 0.00000 0.00107 0.00107 2.09349 A31 1.13158 0.24653 0.00000 0.11719 0.11783 1.24942 A32 2.05694 -0.15835 0.00000 -0.06551 -0.06541 1.99153 A33 1.91114 -0.07122 0.00000 -0.02664 -0.02229 1.88885 A34 1.91157 0.05326 0.00000 0.02218 0.02295 1.93452 D1 0.00056 0.00608 0.00000 0.00394 0.00391 0.00447 D2 3.14078 0.01753 0.00000 0.01177 0.01201 -3.13040 D3 -3.14112 -0.00557 0.00000 -0.00388 -0.00413 3.13794 D4 -0.00091 0.00588 0.00000 0.00395 0.00397 0.00307 D5 0.00026 -0.07848 0.00000 -0.04387 -0.04395 -0.04369 D6 3.14140 0.01868 0.00000 0.00935 0.00925 -3.13253 D7 1.26300 -0.00077 0.00000 -0.00386 -0.00457 1.25843 D8 -3.14124 -0.06683 0.00000 -0.03605 -0.03591 3.10604 D9 -0.00010 0.03033 0.00000 0.01717 0.01729 0.01720 D10 -1.87850 0.01088 0.00000 0.00396 0.00347 -1.87502 D11 -0.00099 0.06344 0.00000 0.03455 0.03475 0.03376 D12 3.14093 -0.00876 0.00000 -0.00318 -0.00284 3.13808 D13 -1.39033 0.00537 0.00000 0.00915 0.00971 -1.38062 D14 -3.14120 0.05198 0.00000 0.02672 0.02664 -3.11456 D15 0.00072 -0.02021 0.00000 -0.01101 -0.01095 -0.01023 D16 1.75265 -0.00609 0.00000 0.00132 0.00160 1.75425 D17 0.00060 -0.06061 0.00000 -0.03314 -0.03321 -0.03261 D18 -3.14153 -0.06860 0.00000 -0.03557 -0.03548 3.10618 D19 -3.14132 0.01157 0.00000 0.00458 0.00445 -3.13687 D20 -0.00026 0.00358 0.00000 0.00215 0.00218 0.00192 D21 1.13724 0.06677 0.00000 0.02750 0.02683 1.16407 D22 -2.00488 0.05878 0.00000 0.02507 0.02456 -1.98033 D23 1.09027 0.00934 0.00000 0.00711 0.00855 1.09882 D24 -1.02972 -0.01119 0.00000 -0.00442 -0.00404 -1.03376 D25 3.10020 0.01905 0.00000 0.01013 0.01048 3.11068 D26 0.00023 -0.01177 0.00000 -0.00677 -0.00686 -0.00663 D27 -3.14158 -0.01997 0.00000 -0.00964 -0.00952 3.13208 D28 -3.14083 -0.00377 0.00000 -0.00435 -0.00458 3.13777 D29 0.00054 -0.01197 0.00000 -0.00721 -0.00724 -0.00670 D30 0.00000 0.00410 0.00000 0.00128 0.00121 0.00121 D31 -3.14159 0.00273 0.00000 0.00046 0.00039 -3.14120 D32 3.14106 -0.00390 0.00000 -0.00115 -0.00108 3.13998 D33 -0.00053 -0.00527 0.00000 -0.00197 -0.00190 -0.00243 D34 -0.00066 0.08131 0.00000 0.04528 0.04559 0.04493 D35 3.14138 -0.01583 0.00000 -0.00793 -0.00766 3.13372 D36 -1.00203 -0.07680 0.00000 -0.03471 -0.03441 -1.03644 D37 3.14116 0.08951 0.00000 0.04815 0.04825 -3.09378 D38 0.00001 -0.00764 0.00000 -0.00506 -0.00500 -0.00499 D39 2.13978 -0.06861 0.00000 -0.03184 -0.03174 2.10804 D40 0.00000 0.00374 0.00000 0.00122 0.00113 0.00113 D41 3.14159 0.00559 0.00000 0.00232 0.00223 -3.13936 D42 3.14137 -0.00446 0.00000 -0.00165 -0.00156 3.13981 D43 -0.00022 -0.00260 0.00000 -0.00054 -0.00046 -0.00068 D44 -2.98646 -0.00780 0.00000 -0.00631 -0.00573 -2.99219 D45 -1.24598 0.08055 0.00000 0.04055 0.03833 -1.20766 D46 -0.81553 -0.01932 0.00000 -0.01133 -0.00931 -0.82484 D47 0.92495 0.06903 0.00000 0.03552 0.03475 0.95970 D48 1.35673 -0.05378 0.00000 -0.02818 -0.02661 1.33011 D49 3.09720 0.03458 0.00000 0.01868 0.01744 3.11465 D50 0.07312 -0.05844 0.00000 -0.02905 -0.02829 0.04483 D51 1.31493 0.16262 0.00000 0.08108 0.08194 1.39687 Item Value Threshold Converged? Maximum Force 0.444657 0.000450 NO RMS Force 0.080675 0.000300 NO Maximum Displacement 0.421890 0.001800 NO RMS Displacement 0.057159 0.001200 NO Predicted change in Energy=-2.625468D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560904 4.856809 1.678595 2 6 0 -0.153377 4.870694 1.671453 3 6 0 0.541219 6.110917 1.629030 4 6 0 -0.155489 7.339080 1.634412 5 6 0 -1.564615 7.340946 1.642654 6 6 0 -2.266590 6.098869 1.637193 7 1 0 -2.109186 3.901758 1.707855 8 1 0 0.406981 3.924711 1.692221 9 1 0 1.641359 6.112161 1.627119 10 1 0 -3.369072 6.097023 1.651166 11 6 0 -2.330117 8.656653 1.661042 12 1 0 -1.797642 9.582960 1.666687 13 6 0 0.608757 8.639367 1.634989 14 1 0 1.677978 8.628873 1.630199 15 1 0 -3.398419 8.656353 1.669336 16 1 0 0.083900 9.571409 1.639422 17 16 0 -1.485601 5.667992 0.099090 18 8 0 -2.003892 7.066498 -0.009797 19 8 0 0.011766 5.724574 0.135861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407613 0.000000 3 C 2.448297 1.422117 0.000000 4 C 2.852860 2.468665 1.412025 0.000000 5 C 2.484400 2.845095 2.438789 1.409151 0.000000 6 C 1.429132 2.444434 2.807847 2.448445 1.426729 7 H 1.101632 2.182968 3.451266 3.954429 3.482646 8 H 2.177513 1.099690 2.191235 3.460872 3.944656 9 H 3.439919 2.182724 1.100142 2.175786 3.433427 10 H 2.192796 3.441655 3.910378 3.445302 2.191685 11 C 3.876959 4.367126 3.837495 2.542777 1.522307 12 H 4.732091 4.990900 4.186499 2.780774 2.254220 13 C 4.360856 3.845136 2.529359 1.508250 2.531699 14 H 4.972038 4.180846 2.762667 2.241693 3.489029 15 H 4.220555 4.986133 4.690588 3.500432 2.256955 16 H 4.993432 4.706808 3.490595 2.245133 2.773549 17 S 1.777223 2.209713 2.577769 2.630389 2.277632 18 O 2.815960 3.327547 3.174347 2.488839 1.731728 19 O 2.367770 1.764774 1.630685 2.209130 2.714417 6 7 8 9 10 6 C 0.000000 7 H 2.203875 0.000000 8 H 3.446444 2.516319 0.000000 9 H 3.907985 4.354192 2.512542 0.000000 10 H 1.102572 2.531742 4.356513 5.010512 0.000000 11 C 2.558685 4.760256 5.466622 4.716801 2.762469 12 H 3.515633 5.689887 6.072627 4.886178 3.823793 13 C 3.836894 5.462368 4.719319 2.730036 4.720900 14 H 4.686213 6.057579 4.873236 2.516980 5.646541 15 H 2.796927 4.926438 6.072070 5.645711 2.559563 16 H 4.193250 6.079412 5.656180 3.793708 4.898419 17 S 1.778021 2.469122 3.026378 3.508566 2.477997 18 O 1.928184 3.602360 4.310453 4.108298 2.358473 19 O 2.754088 3.208155 2.412044 2.242687 3.723565 11 12 13 14 15 11 C 0.000000 12 H 1.068460 0.000000 13 C 2.939040 2.584981 0.000000 14 H 4.008310 3.604379 1.069284 0.000000 15 H 1.068334 1.849620 4.007359 5.076623 0.000000 16 H 2.581612 1.881774 1.069671 1.851903 3.600662 17 S 3.476348 4.228676 3.946440 4.595579 3.880058 18 O 2.329532 3.030795 3.464848 4.322820 2.700340 19 O 4.050640 4.528193 3.331636 3.666642 4.751446 16 17 18 19 16 H 0.000000 17 S 4.480247 0.000000 18 O 3.654227 1.495427 0.000000 19 O 4.130864 1.498887 2.425873 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 -1.508714 -0.379431 -0.995691 2 6 0 -1.488524 1.002822 -0.730467 3 6 0 -0.276514 1.627601 -0.326613 4 6 0 0.925124 0.893206 -0.223915 5 6 0 0.920588 -0.491069 -0.487486 6 6 0 -0.302628 -1.131508 -0.846842 7 1 0 -2.442781 -0.874330 -1.305830 8 1 0 -2.409080 1.596224 -0.829291 9 1 0 -0.269439 2.709030 -0.124685 10 1 0 -0.307951 -2.213080 -1.060945 11 6 0 2.210233 -1.294391 -0.393120 12 1 0 3.122831 -0.807678 -0.125011 13 6 0 2.204829 1.591632 0.162576 14 1 0 2.199653 2.642628 0.359423 15 1 0 2.205511 -2.343421 -0.595241 16 1 0 3.116830 1.038172 0.240878 17 16 0 -1.020950 -0.618266 0.696516 18 8 0 0.326463 -1.204419 0.974373 19 8 0 -0.949806 0.858361 0.943851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7809292 1.3781942 1.0410569 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 370.5238952570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.014549 0.000056 0.000809 Ang= -1.67 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) = 0.386755598584 A.U. after 24 cycles NFock= 23 Conv=0.80D-08 -V/T= 1.0111 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 0.020925036 -0.100211120 0.125953797 2 6 -0.012265134 -0.093190899 0.108077068 3 6 0.043298331 -0.003378257 -0.031606893 4 6 0.097304815 0.178772781 0.044208572 5 6 -0.088414391 0.181459006 0.048600878 6 6 -0.080849730 -0.044258962 0.117596455 7 1 0.000777091 0.001028392 0.008376904 8 1 -0.001533196 0.003735162 -0.000934634 9 1 0.000443000 0.000212767 0.001250238 10 1 -0.001941531 0.002039563 0.009776858 11 6 0.048816581 -0.083985167 0.016420974 12 1 -0.002617894 -0.003309832 -0.000513012 13 6 -0.057800519 -0.112514945 0.001537038 14 1 -0.001953003 0.000429972 -0.000229445 15 1 0.004662247 -0.000994076 -0.000110287 16 1 -0.000040270 -0.000741196 -0.001624754 17 16 -0.103578034 -0.030370145 -0.258797558 18 8 -0.002808013 0.082163129 -0.119574503 19 8 0.137574615 0.023113826 -0.068407697 ------------------------------------------------------------------- Cartesian Forces: Max 0.258797558 RMS 0.073548450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287892526 RMS 0.054244615 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.31D-01 DEPred=-2.63D-01 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0306D+00 Trust test= 8.78D-01 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10002832 RMS(Int)= 0.01422617 Iteration 2 RMS(Cart)= 0.02102124 RMS(Int)= 0.00371502 Iteration 3 RMS(Cart)= 0.00023054 RMS(Int)= 0.00371154 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00371154 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00371154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66000 0.01676 0.04706 0.00000 0.04243 2.70244 R2 2.70067 0.10125 0.12965 0.00000 0.12728 2.82795 R3 2.08178 -0.00106 0.00764 0.00000 0.00764 2.08942 R4 2.68741 0.10392 0.10357 0.00000 0.10156 2.78897 R5 2.07811 -0.00401 0.00013 0.00000 0.00013 2.07824 R6 2.66834 0.06229 0.06273 0.00000 0.06049 2.72883 R7 2.07897 0.00044 0.00175 0.00000 0.00175 2.08071 R8 3.08155 0.10090 0.15734 0.00000 0.15915 3.24070 R9 2.66291 0.05012 0.05415 0.00000 0.05210 2.71501 R10 2.85018 -0.12757 -0.12000 0.00000 -0.12000 2.73018 R11 2.69613 0.08900 0.11940 0.00000 0.11969 2.81582 R12 2.87674 -0.10169 -0.06687 0.00000 -0.06687 2.80987 R13 2.08356 0.00206 0.01122 0.00000 0.01122 2.09478 R14 3.35997 0.28789 0.35176 0.00000 0.35453 3.71451 R15 2.01910 -0.00418 -0.00582 0.00000 -0.00582 2.01328 R16 2.01886 -0.00466 -0.00630 0.00000 -0.00630 2.01256 R17 2.02065 -0.00196 -0.00271 0.00000 -0.00271 2.01795 R18 2.02139 -0.00063 -0.00124 0.00000 -0.00124 2.02014 R19 2.82595 0.08652 0.09761 0.00000 0.09761 2.92356 R20 2.83249 0.13880 0.11069 0.00000 0.11730 2.94978 A1 2.07720 -0.01883 -0.03433 0.00000 -0.03546 2.04174 A2 2.10175 0.00905 0.01481 0.00000 0.01524 2.11699 A3 2.10421 0.00972 0.01947 0.00000 0.01995 2.12416 A4 2.09110 -0.00241 -0.00688 0.00000 -0.00740 2.08370 A5 2.09549 0.00174 0.00286 0.00000 0.00300 2.09849 A6 2.09657 0.00061 0.00398 0.00000 0.00417 2.10074 A7 2.11464 0.02115 0.04070 0.00000 0.04105 2.15569 A8 2.08227 -0.01417 -0.02470 0.00000 -0.02783 2.05444 A9 1.22613 0.07798 0.10998 0.00000 0.10676 1.33289 A10 2.08568 -0.00865 -0.01719 0.00000 -0.01785 2.06782 A11 1.62018 0.00271 -0.00235 0.00000 -0.00644 1.61373 A12 1.90007 -0.03083 -0.03172 0.00000 -0.02784 1.87223 A13 2.08814 -0.01223 -0.01230 0.00000 -0.01580 2.07234 A14 2.09422 -0.00110 0.00030 0.00000 0.00204 2.09626 A15 2.10082 0.01332 0.01199 0.00000 0.01375 2.11457 A16 2.08384 -0.01229 -0.02127 0.00000 -0.02232 2.06153 A17 2.09909 0.00841 0.00900 0.00000 0.00953 2.10862 A18 2.10025 0.00386 0.01226 0.00000 0.01277 2.11302 A19 2.11012 0.02117 0.03145 0.00000 0.02920 2.13932 A20 2.08510 -0.01103 -0.01888 0.00000 -0.02056 2.06453 A21 1.15661 0.10017 0.14531 0.00000 0.14423 1.30084 A22 2.08677 -0.01316 -0.01496 0.00000 -0.01809 2.06868 A23 1.56896 -0.00423 -0.00736 0.00000 -0.01103 1.55793 A24 2.03730 -0.03096 -0.03585 0.00000 -0.03366 2.00364 A25 2.09296 0.00150 0.00109 0.00000 0.00109 2.09405 A26 2.09751 -0.00175 -0.00170 0.00000 -0.00170 2.09581 A27 2.09272 0.00026 0.00060 0.00000 0.00060 2.09332 A28 2.09234 0.00082 -0.00015 0.00000 -0.00015 2.09219 A29 2.09736 -0.00081 -0.00199 0.00000 -0.00199 2.09537 A30 2.09349 -0.00001 0.00214 0.00000 0.00214 2.09563 A31 1.24942 0.18682 0.23566 0.00000 0.23786 1.48728 A32 1.99153 -0.10993 -0.13082 0.00000 -0.12706 1.86447 A33 1.88885 -0.04058 -0.04458 0.00000 -0.02068 1.86817 A34 1.93452 0.03563 0.04591 0.00000 0.04828 1.98281 D1 0.00447 0.00157 0.00781 0.00000 0.00773 0.01220 D2 -3.13040 0.01195 0.02401 0.00000 0.02547 -3.10493 D3 3.13794 -0.00619 -0.00825 0.00000 -0.00970 3.12824 D4 0.00307 0.00418 0.00795 0.00000 0.00805 0.01111 D5 -0.04369 -0.05432 -0.08790 0.00000 -0.08834 -0.13203 D6 -3.13253 0.01271 0.01850 0.00000 0.01765 -3.11488 D7 1.25843 0.00126 -0.00914 0.00000 -0.01351 1.24492 D8 3.10604 -0.04654 -0.07181 0.00000 -0.07081 3.03523 D9 0.01720 0.02049 0.03459 0.00000 0.03518 0.05238 D10 -1.87502 0.00904 0.00695 0.00000 0.00402 -1.87100 D11 0.03376 0.04797 0.06949 0.00000 0.07082 0.10457 D12 3.13808 -0.00438 -0.00569 0.00000 -0.00356 3.13452 D13 -1.38062 0.00213 0.01942 0.00000 0.02221 -1.35841 D14 -3.11456 0.03760 0.05328 0.00000 0.05304 -3.06152 D15 -0.01023 -0.01476 -0.02190 0.00000 -0.02133 -0.03157 D16 1.75425 -0.00825 0.00321 0.00000 0.00443 1.75869 D17 -0.03261 -0.04427 -0.06642 0.00000 -0.06701 -0.09963 D18 3.10618 -0.04924 -0.07096 0.00000 -0.07052 3.03565 D19 -3.13687 0.00830 0.00891 0.00000 0.00810 -3.12877 D20 0.00192 0.00333 0.00437 0.00000 0.00459 0.00651 D21 1.16407 0.04579 0.05365 0.00000 0.04981 1.21387 D22 -1.98033 0.04082 0.04911 0.00000 0.04630 -1.93403 D23 1.09882 0.00450 0.01710 0.00000 0.02418 1.12300 D24 -1.03376 -0.00412 -0.00808 0.00000 -0.00627 -1.04003 D25 3.11068 0.01268 0.02096 0.00000 0.02284 3.13351 D26 -0.00663 -0.00833 -0.01372 0.00000 -0.01396 -0.02059 D27 3.13208 -0.01403 -0.01905 0.00000 -0.01799 3.11409 D28 3.13777 -0.00332 -0.00916 0.00000 -0.01039 3.12738 D29 -0.00670 -0.00902 -0.01448 0.00000 -0.01442 -0.02112 D30 0.00121 0.00273 0.00241 0.00000 0.00194 0.00315 D31 -3.14120 0.00111 0.00078 0.00000 0.00031 -3.14089 D32 3.13998 -0.00231 -0.00217 0.00000 -0.00170 3.13828 D33 -0.00243 -0.00394 -0.00380 0.00000 -0.00333 -0.00576 D34 0.04493 0.05809 0.09118 0.00000 0.09274 0.13767 D35 3.13372 -0.00894 -0.01533 0.00000 -0.01356 3.12016 D36 -1.03644 -0.05333 -0.06882 0.00000 -0.06597 -1.10241 D37 -3.09378 0.06379 0.09651 0.00000 0.09679 -2.99699 D38 -0.00499 -0.00324 -0.01000 0.00000 -0.00952 -0.01450 D39 2.10804 -0.04763 -0.06349 0.00000 -0.06193 2.04611 D40 0.00113 0.00333 0.00226 0.00000 0.00168 0.00281 D41 -3.13936 0.00284 0.00447 0.00000 0.00388 -3.13548 D42 3.13981 -0.00246 -0.00312 0.00000 -0.00253 3.13728 D43 -0.00068 -0.00295 -0.00091 0.00000 -0.00032 -0.00100 D44 -2.99219 0.00116 -0.01146 0.00000 -0.00770 -2.99989 D45 -1.20766 0.05442 0.07665 0.00000 0.06430 -1.14336 D46 -0.82484 -0.00273 -0.01862 0.00000 -0.00719 -0.83202 D47 0.95970 0.05054 0.06950 0.00000 0.06482 1.02451 D48 1.33011 -0.03088 -0.05323 0.00000 -0.04427 1.28584 D49 3.11465 0.02238 0.03489 0.00000 0.02774 -3.14080 D50 0.04483 -0.04048 -0.05658 0.00000 -0.05197 -0.00714 D51 1.39687 0.12718 0.16388 0.00000 0.16831 1.56518 Item Value Threshold Converged? Maximum Force 0.287893 0.000450 NO RMS Force 0.054245 0.000300 NO Maximum Displacement 0.867171 0.001800 NO RMS Displacement 0.115892 0.001200 NO Predicted change in Energy=-1.934798D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565558 4.775344 1.777632 2 6 0 -0.136307 4.817766 1.754476 3 6 0 0.547614 6.119266 1.625960 4 6 0 -0.142207 7.387735 1.645201 5 6 0 -1.578673 7.392497 1.671902 6 6 0 -2.285750 6.081042 1.651319 7 1 0 -2.110432 3.816794 1.860170 8 1 0 0.446298 3.886581 1.808634 9 1 0 1.648651 6.120487 1.617927 10 1 0 -3.393480 6.076143 1.692570 11 6 0 -2.335234 8.671343 1.727559 12 1 0 -1.811904 9.599155 1.745533 13 6 0 0.609488 8.621532 1.645387 14 1 0 1.676850 8.594062 1.628344 15 1 0 -3.399895 8.661063 1.752540 16 1 0 0.097987 9.560113 1.660291 17 16 0 -1.525313 5.727682 -0.126484 18 8 0 -1.992267 7.162363 -0.468685 19 8 0 0.027184 5.776683 0.028247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430068 0.000000 3 C 2.508910 1.475861 0.000000 4 C 2.977927 2.572297 1.444035 0.000000 5 C 2.619320 2.952367 2.478775 1.436721 0.000000 6 C 1.496489 2.495318 2.833736 2.510430 1.490066 7 H 1.105675 2.215917 3.524406 4.083104 3.619925 8 H 2.199643 1.099758 2.242436 3.554030 4.051006 9 H 3.487987 2.214001 1.101067 2.194045 3.469372 10 H 2.245130 3.492351 3.941893 3.506179 2.242039 11 C 3.971613 4.436897 3.851523 2.542400 1.486920 12 H 4.830204 5.066496 4.206097 2.772784 2.220171 13 C 4.420574 3.877724 2.503106 1.444749 2.509836 14 H 5.011797 4.190926 2.720257 2.182769 3.470459 15 H 4.297002 5.042017 4.696763 3.499345 2.220948 16 H 5.067067 4.749065 3.470270 2.185669 2.740417 17 S 2.129372 2.509043 2.742521 2.794213 2.451254 18 O 3.305432 3.726147 3.453489 2.818160 2.192290 19 O 2.569018 1.981443 1.714904 2.288826 2.809134 6 7 8 9 10 6 C 0.000000 7 H 2.280608 0.000000 8 H 3.507777 2.558201 0.000000 9 H 3.934741 4.415471 2.544083 0.000000 10 H 1.108508 2.603643 4.421713 5.042878 0.000000 11 C 2.591895 4.861560 5.535110 4.731831 2.802886 12 H 3.551130 5.791197 6.143042 4.908448 3.862098 13 C 3.851822 5.525360 4.740574 2.708475 4.743942 14 H 4.692335 6.100782 4.868999 2.473758 5.661474 15 H 2.812129 5.014104 6.131233 5.653358 2.585623 16 H 4.217372 6.156523 5.686149 3.773245 4.932487 17 S 1.965632 2.817916 3.319877 3.642981 2.630671 18 O 2.397875 4.078034 4.675846 4.323857 2.795406 19 O 2.841947 3.430234 2.630194 2.296614 3.815834 11 12 13 14 15 11 C 0.000000 12 H 1.065379 0.000000 13 C 2.946290 2.613220 0.000000 14 H 4.014055 3.632541 1.067851 0.000000 15 H 1.065003 1.844391 4.011009 5.078706 0.000000 16 H 2.591333 1.912192 1.069014 1.851238 3.612752 17 S 3.571916 4.309859 4.008899 4.642134 3.955946 18 O 2.686658 3.297460 3.656173 4.462030 3.026773 19 O 4.104599 4.576309 3.323760 3.635840 4.799760 16 17 18 19 16 H 0.000000 17 S 4.529371 0.000000 18 O 3.827650 1.547081 0.000000 19 O 4.121034 1.560958 2.499047 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 -1.560927 -0.166994 -1.230907 2 6 0 -1.501714 1.182499 -0.761378 3 6 0 -0.246688 1.690539 -0.174035 4 6 0 0.985700 0.938192 -0.153267 5 6 0 0.973224 -0.420896 -0.618984 6 6 0 -0.323627 -0.994501 -1.076642 7 1 0 -2.488481 -0.583932 -1.664869 8 1 0 -2.390671 1.827603 -0.816740 9 1 0 -0.229721 2.735573 0.172323 10 1 0 -0.337224 -2.035730 -1.456704 11 6 0 2.222441 -1.226743 -0.650584 12 1 0 3.141014 -0.797949 -0.322878 13 6 0 2.203049 1.554413 0.321742 14 1 0 2.189535 2.567032 0.660455 15 1 0 2.200808 -2.231403 -1.003320 16 1 0 3.115058 0.996898 0.336156 17 16 0 -1.035119 -0.771284 0.742056 18 8 0 0.286270 -1.432404 1.200653 19 8 0 -0.929665 0.747829 1.085224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5333056 1.2433205 1.0049411 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 359.0210641854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998482 -0.054854 0.000321 0.005059 Ang= -6.32 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) = 0.146253915402 A.U. after 18 cycles NFock= 17 Conv=0.72D-08 -V/T= 1.0043 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 0.045762787 0.008706056 0.059896189 2 6 -0.053730801 -0.020456849 0.062481719 3 6 -0.010376031 -0.039662790 -0.055678287 4 6 0.053484346 0.106689408 0.028709929 5 6 -0.083159278 0.097641800 0.042080134 6 6 0.017612846 -0.037358354 0.001641446 7 1 0.004672866 0.013636396 0.000510102 8 1 -0.003389689 0.009898420 -0.001775398 9 1 -0.003485223 -0.000785407 -0.000895226 10 1 0.010892316 0.001617868 0.003421722 11 6 0.057138377 -0.108406750 0.001516009 12 1 -0.000794549 0.001335910 -0.002068621 13 6 -0.045806455 -0.086344411 0.001446177 14 1 0.001559243 0.003457398 -0.000249572 15 1 -0.000577031 0.000510940 -0.000936863 16 1 0.001706468 0.003073075 -0.001821889 17 16 -0.057269344 0.076066888 -0.098305713 18 8 0.010521079 -0.039229948 -0.031325229 19 8 0.055238072 0.009610349 -0.008646627 ------------------------------------------------------------------- Cartesian Forces: Max 0.108406750 RMS 0.042385782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120078857 RMS 0.024541627 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01697 Eigenvalues --- 0.01744 0.02156 0.02158 0.02192 0.02384 Eigenvalues --- 0.03095 0.04114 0.04312 0.04501 0.07495 Eigenvalues --- 0.09563 0.11198 0.14004 0.15432 0.15991 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.17006 0.19245 0.20171 0.23319 0.24616 Eigenvalues --- 0.24951 0.25008 0.26938 0.28729 0.33622 Eigenvalues --- 0.33718 0.33722 0.33726 0.35590 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.39339 0.40620 Eigenvalues --- 0.43998 0.45671 0.46439 0.60067 0.77270 Eigenvalues --- 0.89286 RFO step: Lambda=-1.51100537D-01 EMin= 2.36820379D-03 Quartic linear search produced a step of 0.72175. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.12662531 RMS(Int)= 0.01905104 Iteration 2 RMS(Cart)= 0.02965548 RMS(Int)= 0.00429298 Iteration 3 RMS(Cart)= 0.00010876 RMS(Int)= 0.00429186 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00429186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 -0.05563 0.03063 -0.17007 -0.14405 2.55839 R2 2.82795 -0.01224 0.09187 -0.12474 -0.03429 2.79366 R3 2.08942 -0.01409 0.00551 -0.04386 -0.03834 2.05108 R4 2.78897 0.01074 0.07330 -0.06822 0.00217 2.79114 R5 2.07824 -0.01026 0.00009 -0.02887 -0.02878 2.04947 R6 2.72883 0.01800 0.04366 0.00132 0.04261 2.77144 R7 2.08071 -0.00348 0.00126 -0.01179 -0.01053 2.07018 R8 3.24070 0.01983 0.11487 -0.03243 0.08532 3.32602 R9 2.71501 0.00833 0.03760 -0.01361 0.02160 2.73661 R10 2.73018 -0.09029 -0.08661 -0.17818 -0.26479 2.46539 R11 2.81582 -0.01162 0.08639 -0.10547 -0.01887 2.79695 R12 2.80987 -0.12008 -0.04826 -0.31418 -0.36244 2.44743 R13 2.09478 -0.01076 0.00810 -0.03612 -0.02803 2.06675 R14 3.71451 0.09162 0.25588 0.00052 0.25771 3.97222 R15 2.01328 0.00074 -0.00420 0.00627 0.00207 2.01534 R16 2.01256 0.00055 -0.00454 0.00619 0.00164 2.01421 R17 2.01795 0.00147 -0.00195 0.00645 0.00449 2.02244 R18 2.02014 0.00186 -0.00090 0.00630 0.00540 2.02555 R19 2.92356 -0.03263 0.07045 -0.09809 -0.02764 2.89592 R20 2.94978 0.04384 0.08466 -0.00574 0.08603 3.03581 A1 2.04174 0.00659 -0.02559 0.03831 0.00986 2.05161 A2 2.11699 -0.00073 0.01100 -0.00596 0.00546 2.12246 A3 2.12416 -0.00600 0.01440 -0.03322 -0.01789 2.10627 A4 2.08370 0.00051 -0.00534 -0.00279 -0.01213 2.07157 A5 2.09849 0.00209 0.00216 0.01230 0.01553 2.11401 A6 2.10074 -0.00276 0.00301 -0.01037 -0.00604 2.09470 A7 2.15569 0.00033 0.02962 -0.01384 0.01094 2.16663 A8 2.05444 -0.00174 -0.02009 0.00071 -0.02292 2.03152 A9 1.33289 0.04010 0.07705 0.10987 0.18196 1.51485 A10 2.06782 -0.00117 -0.01289 0.00363 -0.01204 2.05578 A11 1.61373 -0.00144 -0.00465 0.00070 -0.00701 1.60672 A12 1.87223 -0.01578 -0.02009 -0.02970 -0.04520 1.82703 A13 2.07234 -0.01612 -0.01141 -0.03718 -0.05367 2.01867 A14 2.09626 0.00145 0.00147 0.00180 0.00575 2.10201 A15 2.11457 0.01467 0.00992 0.03549 0.04788 2.16245 A16 2.06153 -0.00436 -0.01611 -0.00743 -0.02620 2.03532 A17 2.10862 0.01177 0.00687 0.03864 0.04658 2.15520 A18 2.11302 -0.00741 0.00922 -0.03100 -0.02063 2.09239 A19 2.13932 0.00733 0.02107 -0.00024 0.01124 2.15056 A20 2.06453 -0.00464 -0.01484 -0.01106 -0.03019 2.03435 A21 1.30084 0.04767 0.10410 0.11602 0.21701 1.51784 A22 2.06868 -0.00724 -0.01306 -0.00515 -0.02382 2.04487 A23 1.55793 0.00011 -0.00796 0.01336 0.00147 1.55940 A24 2.00364 -0.01691 -0.02429 -0.02832 -0.04859 1.95505 A25 2.09405 0.00139 0.00079 0.00458 0.00529 2.09934 A26 2.09581 -0.00020 -0.00123 0.00197 0.00067 2.09648 A27 2.09332 -0.00118 0.00043 -0.00648 -0.00613 2.08719 A28 2.09219 0.00269 -0.00011 0.01231 0.01217 2.10436 A29 2.09537 0.00167 -0.00144 0.00965 0.00818 2.10355 A30 2.09563 -0.00436 0.00155 -0.02199 -0.02048 2.07515 A31 1.48728 0.06423 0.17168 0.03707 0.21232 1.69960 A32 1.86447 -0.04578 -0.09170 -0.04621 -0.13360 1.73087 A33 1.86817 0.00979 -0.01493 0.08546 0.09261 1.96078 A34 1.98281 0.01043 0.03485 0.00023 0.03441 2.01722 D1 0.01220 0.00022 0.00558 0.00211 0.00673 0.01893 D2 -3.10493 0.00774 0.01839 0.04245 0.06412 -3.04081 D3 3.12824 -0.00588 -0.00700 -0.03647 -0.04826 3.07998 D4 0.01111 0.00164 0.00581 0.00388 0.00913 0.02024 D5 -0.13203 -0.03020 -0.06376 -0.12052 -0.18620 -0.31823 D6 -3.11488 0.00424 0.01274 0.00169 0.01079 -3.10409 D7 1.24492 0.00058 -0.00975 -0.02182 -0.04073 1.20419 D8 3.03523 -0.02416 -0.05111 -0.08221 -0.13212 2.90311 D9 0.05238 0.01028 0.02539 0.04000 0.06487 0.11725 D10 -1.87100 0.00662 0.00290 0.01649 0.01336 -1.85765 D11 0.10457 0.02773 0.05111 0.11227 0.16611 0.27068 D12 3.13452 0.00016 -0.00257 0.01166 0.01381 -3.13485 D13 -1.35841 0.00186 0.01603 0.03097 0.05280 -1.30560 D14 -3.06152 0.02026 0.03828 0.07220 0.10968 -2.95184 D15 -0.03157 -0.00730 -0.01540 -0.02842 -0.04261 -0.07418 D16 1.75869 -0.00560 0.00320 -0.00910 -0.00362 1.75506 D17 -0.09963 -0.02512 -0.04837 -0.10595 -0.15299 -0.25261 D18 3.03565 -0.02552 -0.05090 -0.08610 -0.13544 2.90021 D19 -3.12877 0.00267 0.00584 -0.00442 0.00188 -3.12689 D20 0.00651 0.00228 0.00331 0.01543 0.01943 0.02594 D21 1.21387 0.02224 0.03595 0.02886 0.06106 1.27493 D22 -1.93403 0.02184 0.03342 0.04871 0.07861 -1.85543 D23 1.12300 -0.00779 0.01745 -0.03368 -0.00838 1.11462 D24 -1.04003 -0.00405 -0.00453 -0.00694 -0.01105 -1.05108 D25 3.13351 0.00150 0.01648 -0.00410 0.01380 -3.13587 D26 -0.02059 -0.00329 -0.01008 -0.00948 -0.01948 -0.04007 D27 3.11409 -0.00250 -0.01298 0.02455 0.01291 3.12700 D28 3.12738 -0.00284 -0.00750 -0.02942 -0.03753 3.08985 D29 -0.02112 -0.00205 -0.01041 0.00462 -0.00514 -0.02626 D30 0.00315 0.00048 0.00140 -0.00847 -0.00768 -0.00453 D31 -3.14089 -0.00133 0.00023 -0.02213 -0.02252 3.11978 D32 3.13828 -0.00004 -0.00123 0.01160 0.01099 -3.13392 D33 -0.00576 -0.00185 -0.00240 -0.00207 -0.00385 -0.00962 D34 0.13767 0.03125 0.06694 0.12230 0.18860 0.32628 D35 3.12016 -0.00304 -0.00979 -0.00070 -0.01001 3.11015 D36 -1.10241 -0.02477 -0.04761 -0.02714 -0.07132 -1.17373 D37 -2.99699 0.03038 0.06986 0.08788 0.15716 -2.83983 D38 -0.01450 -0.00391 -0.00687 -0.03511 -0.04146 -0.05596 D39 2.04611 -0.02563 -0.04470 -0.06156 -0.10276 1.94335 D40 0.00281 0.00144 0.00121 -0.00008 0.00049 0.00329 D41 -3.13548 -0.00125 0.00280 -0.02484 -0.02268 3.12503 D42 3.13728 0.00227 -0.00183 0.03507 0.03388 -3.11202 D43 -0.00100 -0.00043 -0.00023 0.01031 0.01071 0.00971 D44 -2.99989 -0.00087 -0.00556 -0.02679 -0.03197 -3.03186 D45 -1.14336 0.02795 0.04641 0.07318 0.10390 -1.03946 D46 -0.83202 -0.00287 -0.00519 -0.05526 -0.04760 -0.87962 D47 1.02451 0.02595 0.04678 0.04472 0.08827 1.11278 D48 1.28584 -0.01553 -0.03195 -0.06152 -0.08505 1.20080 D49 -3.14080 0.01329 0.02002 0.03845 0.05081 -3.08999 D50 -0.00714 -0.01281 -0.03751 -0.01516 -0.04728 -0.05442 D51 1.56518 0.04604 0.12148 0.03690 0.15974 1.72493 Item Value Threshold Converged? Maximum Force 0.120079 0.000450 NO RMS Force 0.024542 0.000300 NO Maximum Displacement 0.749262 0.001800 NO RMS Displacement 0.139179 0.001200 NO Predicted change in Energy=-1.139129D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529393 4.838245 1.904321 2 6 0 -0.175923 4.852343 1.875836 3 6 0 0.514161 6.127306 1.593332 4 6 0 -0.129239 7.443583 1.659024 5 6 0 -1.576680 7.432609 1.703013 6 6 0 -2.232444 6.108094 1.623791 7 1 0 -2.085728 3.917924 2.051159 8 1 0 0.396560 3.937228 1.980882 9 1 0 1.608970 6.094437 1.572886 10 1 0 -3.324105 6.086894 1.686688 11 6 0 -2.297397 8.506028 1.778368 12 1 0 -1.832125 9.465183 1.808536 13 6 0 0.590600 8.531645 1.662304 14 1 0 1.658688 8.477807 1.621329 15 1 0 -3.360897 8.436318 1.792337 16 1 0 0.121210 9.494873 1.690149 17 16 0 -1.553383 5.917099 -0.356319 18 8 0 -2.045604 7.276218 -0.865177 19 8 0 0.029785 5.903813 -0.083934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353843 0.000000 3 C 2.436084 1.477009 0.000000 4 C 2.967893 2.600714 1.466582 0.000000 5 C 2.602591 2.941047 2.467278 1.448150 0.000000 6 C 1.478342 2.422750 2.746841 2.491635 1.480082 7 H 1.085385 2.133361 3.442440 4.051159 3.568381 8 H 2.127672 1.084531 2.227210 3.560138 4.023502 9 H 3.396644 2.195546 1.095493 2.202041 3.457745 10 H 2.197152 3.386877 3.839613 3.471100 2.205609 11 C 3.749443 4.226058 3.687467 2.417425 1.295122 12 H 4.637820 4.901615 4.085681 2.647459 2.051279 13 C 4.265460 3.764361 2.406542 1.304629 2.430358 14 H 4.846685 4.071187 2.614494 2.065847 3.400988 15 H 4.038945 4.795405 4.515220 3.383328 2.049108 16 H 4.945154 4.655734 3.391798 2.066757 2.671316 17 S 2.504994 2.830833 2.849573 2.901715 2.556983 18 O 3.725629 4.109018 3.730504 3.173651 2.615330 19 O 2.742194 2.233518 1.760055 2.331113 2.848004 6 7 8 9 10 6 C 0.000000 7 H 2.236295 0.000000 8 H 3.428096 2.483357 0.000000 9 H 3.841776 4.314713 2.507977 0.000000 10 H 1.093676 2.524054 4.307082 4.934393 0.000000 11 C 2.403788 4.601078 5.307763 4.595400 2.629590 12 H 3.385916 5.558350 5.962803 4.822716 3.695090 13 C 3.720842 5.347930 4.609534 2.642925 4.615443 14 H 4.555925 5.915905 4.726426 2.384380 5.527111 15 H 2.592767 4.702014 5.864797 5.498376 2.352087 16 H 4.124847 6.008599 5.572052 3.713508 4.846084 17 S 2.102009 3.174278 3.631071 3.708606 2.708904 18 O 2.755791 4.448007 5.021262 4.549359 3.092098 19 O 2.841784 3.602467 2.874969 2.296784 3.796998 11 12 13 14 15 11 C 0.000000 12 H 1.066474 0.000000 13 C 2.890443 2.600476 0.000000 14 H 3.959302 3.632594 1.070229 0.000000 15 H 1.065873 1.842815 3.954785 5.022669 0.000000 16 H 2.614433 1.957145 1.071873 1.844722 3.640886 17 S 3.437005 4.165717 3.937938 4.559136 3.772307 18 O 2.926460 3.462063 3.861842 4.620423 3.184056 19 O 3.956700 4.442017 3.204585 3.490945 4.629331 16 17 18 19 16 H 0.000000 17 S 4.448906 0.000000 18 O 4.018358 1.532457 0.000000 19 O 4.006425 1.606484 2.607887 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 -1.456167 0.432506 -1.380591 2 6 0 -1.348883 1.534308 -0.601225 3 6 0 -0.148555 1.689993 0.245257 4 6 0 1.085015 0.915364 0.074616 5 6 0 0.977852 -0.256749 -0.769070 6 6 0 -0.364583 -0.562127 -1.312441 7 1 0 -2.342296 0.242233 -1.977779 8 1 0 -2.156667 2.254937 -0.534994 9 1 0 -0.103596 2.591887 0.865475 10 1 0 -0.449840 -1.427932 -1.975193 11 6 0 1.974987 -1.039261 -1.035038 12 1 0 2.939099 -0.840239 -0.624863 13 6 0 2.184781 1.283865 0.671927 14 1 0 2.202090 2.157365 1.290059 15 1 0 1.832120 -1.897073 -1.651344 16 1 0 3.082165 0.707655 0.564243 17 16 0 -1.028624 -0.992101 0.635022 18 8 0 0.103203 -1.950076 1.021902 19 8 0 -0.849675 0.462250 1.293528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3487207 1.2474457 1.0231650 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 356.4496509848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990692 -0.131956 0.001986 0.033361 Ang= -15.65 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) = 0.420473930751E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 1.0012 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 -0.011956583 0.025502192 0.015696731 2 6 0.009433986 0.009424609 0.023957820 3 6 -0.015848098 -0.042112295 -0.059223826 4 6 -0.007565659 -0.035942951 0.019961529 5 6 0.007709461 -0.061458405 0.016227693 6 6 0.017943078 -0.042109810 -0.031382213 7 1 -0.003760880 0.002339949 0.000844159 8 1 0.004248025 0.002367095 0.000435908 9 1 -0.000686761 -0.000131300 -0.003070452 10 1 0.002177518 0.001005354 0.000733452 11 6 -0.033357488 0.047534739 0.005844632 12 1 -0.004846321 0.014509128 -0.000311675 13 6 0.027197703 0.035088861 0.000677377 14 1 0.008688557 0.008802536 0.000021421 15 1 -0.011571371 0.009806639 0.000613154 16 1 0.004080847 0.011434213 -0.000959342 17 16 -0.017571462 0.064377838 -0.021324678 18 8 0.015226665 -0.051098037 0.010336850 19 8 0.010458784 0.000659644 0.020921461 ------------------------------------------------------------------- Cartesian Forces: Max 0.064377838 RMS 0.023268233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087607732 RMS 0.014208748 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.04D-01 DEPred=-1.14D-01 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 8.86D-01 DXNew= 8.4853D-01 2.6568D+00 Trust test= 9.15D-01 RLast= 8.86D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00238 0.01678 Eigenvalues --- 0.01724 0.02145 0.02160 0.02166 0.02429 Eigenvalues --- 0.03049 0.04380 0.04569 0.04916 0.07270 Eigenvalues --- 0.09359 0.11035 0.13798 0.14806 0.15310 Eigenvalues --- 0.15922 0.15968 0.16000 0.16000 0.16003 Eigenvalues --- 0.16233 0.17780 0.19284 0.22854 0.24627 Eigenvalues --- 0.24896 0.25002 0.28613 0.29755 0.33717 Eigenvalues --- 0.33722 0.33725 0.33895 0.37082 0.37230 Eigenvalues --- 0.37230 0.37230 0.38779 0.40287 0.43486 Eigenvalues --- 0.43986 0.46270 0.50802 0.61059 0.75727 Eigenvalues --- 0.89453 RFO step: Lambda=-5.64590809D-02 EMin= 2.36823892D-03 Quartic linear search produced a step of -0.05727. Iteration 1 RMS(Cart)= 0.07509885 RMS(Int)= 0.00226227 Iteration 2 RMS(Cart)= 0.00309544 RMS(Int)= 0.00117127 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00117126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55839 0.00498 0.00825 -0.03991 -0.03047 2.52792 R2 2.79366 -0.02230 0.00196 -0.06720 -0.06476 2.72890 R3 2.05108 0.00006 0.00220 -0.01162 -0.00942 2.04166 R4 2.79114 -0.01312 -0.00012 -0.03683 -0.03631 2.75483 R5 2.04947 0.00029 0.00165 -0.00729 -0.00564 2.04383 R6 2.77144 0.01711 -0.00244 0.03897 0.03638 2.80782 R7 2.07018 -0.00063 0.00060 -0.00449 -0.00389 2.06629 R8 3.32602 -0.01930 -0.00489 -0.06159 -0.06682 3.25920 R9 2.73661 0.03128 -0.00124 0.06114 0.06003 2.79664 R10 2.46539 0.06819 0.01517 0.11885 0.13401 2.59941 R11 2.79695 0.00631 0.00108 -0.01091 -0.00955 2.78739 R12 2.44743 0.08761 0.02076 0.13440 0.15516 2.60258 R13 2.06675 -0.00215 0.00161 -0.01432 -0.01271 2.05404 R14 3.97222 0.00680 -0.01476 0.02930 0.01410 3.98632 R15 2.01534 0.01093 -0.00012 0.02383 0.02371 2.03906 R16 2.01421 0.01091 -0.00009 0.02375 0.02366 2.03787 R17 2.02244 0.00823 -0.00026 0.01847 0.01821 2.04065 R18 2.02555 0.00846 -0.00031 0.01899 0.01868 2.04423 R19 2.89592 -0.05364 0.00158 -0.07340 -0.07181 2.82411 R20 3.03581 0.00437 -0.00493 0.00527 -0.00095 3.03487 A1 2.05161 0.00617 -0.00056 0.01927 0.01649 2.06810 A2 2.12246 0.00078 -0.00031 0.00925 0.00949 2.13195 A3 2.10627 -0.00730 0.00102 -0.03199 -0.03017 2.07610 A4 2.07157 -0.00014 0.00069 -0.01147 -0.01303 2.05853 A5 2.11401 0.00445 -0.00089 0.02564 0.02509 2.13911 A6 2.09470 -0.00476 0.00035 -0.01856 -0.01780 2.07690 A7 2.16663 -0.00055 -0.00063 -0.01992 -0.02625 2.14038 A8 2.03152 -0.00011 0.00131 -0.00619 -0.00535 2.02617 A9 1.51485 0.00945 -0.01042 0.10849 0.09903 1.61388 A10 2.05578 -0.00188 0.00069 -0.00525 -0.00555 2.05023 A11 1.60672 0.00353 0.00040 0.03960 0.04205 1.64878 A12 1.82703 -0.00347 0.00259 -0.03286 -0.03118 1.79585 A13 2.01867 -0.00739 0.00307 -0.02737 -0.02633 1.99234 A14 2.10201 0.00076 -0.00033 0.00003 0.00043 2.10244 A15 2.16245 0.00660 -0.00274 0.02697 0.02503 2.18747 A16 2.03532 -0.00795 0.00150 -0.02991 -0.02982 2.00550 A17 2.15520 0.00551 -0.00267 0.02852 0.02630 2.18150 A18 2.09239 0.00238 0.00118 0.00049 0.00204 2.09443 A19 2.15056 0.00297 -0.00064 -0.01144 -0.01798 2.13258 A20 2.03435 -0.00126 0.00173 -0.01399 -0.01329 2.02106 A21 1.51784 0.00825 -0.01243 0.10825 0.09581 1.61365 A22 2.04487 -0.00529 0.00136 -0.02110 -0.02120 2.02367 A23 1.55940 0.00228 -0.00008 0.03324 0.03556 1.59496 A24 1.95505 0.00053 0.00278 -0.01108 -0.00900 1.94606 A25 2.09934 0.00722 -0.00030 0.03063 0.03029 2.12963 A26 2.09648 0.00701 -0.00004 0.02872 0.02864 2.12512 A27 2.08719 -0.01424 0.00035 -0.05970 -0.05939 2.02780 A28 2.10436 0.00658 -0.00070 0.03009 0.02938 2.13374 A29 2.10355 0.00551 -0.00047 0.02485 0.02436 2.12792 A30 2.07515 -0.01210 0.00117 -0.05515 -0.05400 2.02115 A31 1.69960 0.01137 -0.01216 0.07982 0.06743 1.76704 A32 1.73087 -0.00433 0.00765 -0.02913 -0.02343 1.70745 A33 1.96078 0.00788 -0.00530 0.05812 0.05259 2.01337 A34 2.01722 0.00548 -0.00197 0.01176 0.00885 2.02607 D1 0.01893 -0.00132 -0.00039 -0.00862 -0.00973 0.00920 D2 -3.04081 0.00518 -0.00367 0.05393 0.05089 -2.98992 D3 3.07998 -0.00665 0.00276 -0.05905 -0.05782 3.02216 D4 0.02024 -0.00016 -0.00052 0.00349 0.00279 0.02304 D5 -0.31823 -0.01487 0.01066 -0.16452 -0.15427 -0.47251 D6 -3.10409 -0.00226 -0.00062 -0.01076 -0.01192 -3.11602 D7 1.20419 -0.00696 0.00233 -0.05247 -0.05031 1.15388 D8 2.90311 -0.00997 0.00757 -0.11655 -0.10958 2.79353 D9 0.11725 0.00264 -0.00372 0.03721 0.03277 0.15002 D10 -1.85765 -0.00206 -0.00076 -0.00450 -0.00562 -1.86327 D11 0.27068 0.01568 -0.00951 0.17140 0.16127 0.43195 D12 -3.13485 0.00416 -0.00079 0.03206 0.03151 -3.10334 D13 -1.30560 0.00498 -0.00302 0.04893 0.04627 -1.25934 D14 -2.95184 0.00970 -0.00628 0.11169 0.10494 -2.84690 D15 -0.07418 -0.00182 0.00244 -0.02765 -0.02482 -0.09900 D16 1.75506 -0.00100 0.00021 -0.01077 -0.01006 1.74500 D17 -0.25261 -0.01319 0.00876 -0.15458 -0.14366 -0.39627 D18 2.90021 -0.01022 0.00776 -0.11972 -0.11097 2.78924 D19 -3.12689 -0.00177 -0.00011 -0.01329 -0.01220 -3.13909 D20 0.02594 0.00120 -0.00111 0.02158 0.02048 0.04642 D21 1.27493 0.00061 -0.00350 0.00318 0.00110 1.27604 D22 -1.85543 0.00359 -0.00450 0.03804 0.03379 -1.82164 D23 1.11462 -0.00322 0.00048 -0.00984 -0.00841 1.10621 D24 -1.05108 -0.00257 0.00063 0.01123 0.01035 -1.04073 D25 -3.13587 -0.00107 -0.00079 0.01024 0.00934 -3.12653 D26 -0.04007 0.00002 0.00112 -0.00833 -0.00696 -0.04704 D27 3.12700 0.00319 -0.00074 0.03289 0.03148 -3.12470 D28 3.08985 -0.00312 0.00215 -0.04476 -0.04170 3.04815 D29 -0.02626 0.00006 0.00029 -0.00353 -0.00325 -0.02951 D30 -0.00453 -0.00184 0.00044 -0.02121 -0.02065 -0.02518 D31 3.11978 -0.00251 0.00129 -0.03579 -0.03438 3.08540 D32 -3.13392 0.00149 -0.00063 0.01703 0.01627 -3.11765 D33 -0.00962 0.00082 0.00022 0.00245 0.00255 -0.00707 D34 0.32628 0.01349 -0.01080 0.16500 0.15196 0.47823 D35 3.11015 0.00158 0.00057 0.01174 0.01090 3.12105 D36 -1.17373 0.00229 0.00408 0.01294 0.01527 -1.15846 D37 -2.83983 0.01049 -0.00900 0.12580 0.11600 -2.72384 D38 -0.05596 -0.00142 0.00237 -0.02746 -0.02506 -0.08102 D39 1.94335 -0.00071 0.00589 -0.02626 -0.02069 1.92266 D40 0.00329 -0.00082 -0.00003 -0.00283 -0.00270 0.00059 D41 3.12503 -0.00173 0.00130 -0.02408 -0.02262 3.10241 D42 -3.11202 0.00260 -0.00194 0.04008 0.03798 -3.07404 D43 0.00971 0.00169 -0.00061 0.01883 0.01806 0.02778 D44 -3.03186 -0.00167 0.00183 -0.01050 -0.00880 -3.04066 D45 -1.03946 0.00823 -0.00595 0.06219 0.05672 -0.98274 D46 -0.87962 0.00075 0.00273 -0.02958 -0.02648 -0.90609 D47 1.11278 0.01065 -0.00506 0.04312 0.03905 1.15183 D48 1.20080 -0.00391 0.00487 -0.03996 -0.03551 1.16528 D49 -3.08999 0.00599 -0.00291 0.03274 0.03001 -3.05998 D50 -0.05442 -0.00311 0.00271 -0.02586 -0.02316 -0.07758 D51 1.72493 0.00952 -0.00915 0.06417 0.05518 1.78011 Item Value Threshold Converged? Maximum Force 0.087608 0.000450 NO RMS Force 0.014209 0.000300 NO Maximum Displacement 0.273300 0.001800 NO RMS Displacement 0.075677 0.001200 NO Predicted change in Energy=-3.685082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520308 4.862735 1.947128 2 6 0 -0.182826 4.853331 1.923715 3 6 0 0.502128 6.077602 1.527276 4 6 0 -0.114400 7.422164 1.667806 5 6 0 -1.593177 7.407390 1.723968 6 6 0 -2.207427 6.075314 1.569144 7 1 0 -2.098547 3.967470 2.124338 8 1 0 0.395395 3.949456 2.059411 9 1 0 1.593404 6.025270 1.482785 10 1 0 -3.292295 6.042140 1.627614 11 6 0 -2.390581 8.525012 1.832698 12 1 0 -1.976750 9.520121 1.885503 13 6 0 0.671020 8.551330 1.682907 14 1 0 1.747932 8.505168 1.617825 15 1 0 -3.466797 8.456549 1.833514 16 1 0 0.244416 9.544176 1.732563 17 16 0 -1.536234 5.941294 -0.426200 18 8 0 -2.038074 7.231258 -0.989708 19 8 0 0.040175 5.889870 -0.123763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337720 0.000000 3 C 2.396336 1.457795 0.000000 4 C 2.933475 2.582454 1.485834 0.000000 5 C 2.555461 2.924415 2.489443 1.479917 0.000000 6 C 1.444074 2.391227 2.709879 2.490883 1.475025 7 H 1.080400 2.120138 3.401860 4.010009 3.499821 8 H 2.125231 1.081548 2.196262 3.531706 4.003030 9 H 3.355936 2.173213 1.093435 2.214078 3.481770 10 H 2.152446 3.342116 3.795915 3.464837 2.181787 11 C 3.765998 4.285289 3.801429 2.534653 1.377227 12 H 4.680105 4.999855 4.257241 2.813746 2.153336 13 C 4.298542 3.802925 2.484366 1.375547 2.537099 14 H 4.904810 4.142138 2.730074 2.154919 3.518436 15 H 4.088671 4.876041 4.637407 3.512262 2.150160 16 H 5.007612 4.714138 3.482197 2.153109 2.818276 17 S 2.606958 2.921896 2.826583 2.932482 2.603056 18 O 3.808279 4.193390 3.757494 3.286236 2.755539 19 O 2.789032 2.305712 1.724696 2.362528 2.895654 6 7 8 9 10 6 C 0.000000 7 H 2.182453 0.000000 8 H 3.396221 2.494853 0.000000 9 H 3.802141 4.275118 2.465102 0.000000 10 H 1.086949 2.444591 4.262023 4.887874 0.000000 11 C 2.470633 4.576191 5.361788 4.716279 2.649490 12 H 3.466986 5.559120 6.057196 5.012202 3.727401 13 C 3.798559 5.373745 4.625470 2.696631 4.691157 14 H 4.642351 5.970148 4.772722 2.488375 5.609857 15 H 2.706693 4.701970 5.939819 5.624924 2.429448 16 H 4.251029 6.061569 5.606293 3.776885 4.978312 17 S 2.109469 3.273747 3.725168 3.666867 2.704084 18 O 2.812937 4.511458 5.097954 4.555795 3.136471 19 O 2.819935 3.650166 2.942387 2.238716 3.767740 11 12 13 14 15 11 C 0.000000 12 H 1.079022 0.000000 13 C 3.065376 2.826710 0.000000 14 H 4.144135 3.869759 1.079864 0.000000 15 H 1.078392 1.831429 4.141642 5.219415 0.000000 16 H 2.827001 2.226555 1.081758 1.831191 3.868621 17 S 3.536683 4.283227 4.016540 4.640823 3.893570 18 O 3.124745 3.675526 4.027984 4.770317 3.393106 19 O 4.084150 4.613443 3.278016 3.576220 4.766301 16 17 18 19 16 H 0.000000 17 S 4.561988 0.000000 18 O 4.239117 1.494454 0.000000 19 O 4.103854 1.605982 2.620745 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 -1.301973 0.622971 -1.466728 2 6 0 -1.167592 1.682223 -0.660861 3 6 0 -0.087181 1.663465 0.317670 4 6 0 1.143978 0.851599 0.136497 5 6 0 0.982440 -0.296293 -0.783505 6 6 0 -0.381216 -0.479119 -1.315217 7 1 0 -2.139798 0.515670 -2.140374 8 1 0 -1.897035 2.479776 -0.621281 9 1 0 -0.027919 2.527445 0.985225 10 1 0 -0.514547 -1.305642 -2.008428 11 6 0 1.970781 -1.203071 -1.096058 12 1 0 2.962630 -1.135500 -0.676586 13 6 0 2.289645 1.157120 0.833801 14 1 0 2.345901 1.997001 1.510219 15 1 0 1.785603 -2.042652 -1.747013 16 1 0 3.183259 0.552093 0.758998 17 16 0 -1.120886 -0.951807 0.602937 18 8 0 -0.171332 -2.025920 1.024863 19 8 0 -0.885819 0.481838 1.287469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2855222 1.2038096 0.9973780 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 353.0278120088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998882 -0.014969 0.020844 0.039700 Ang= -5.42 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) = 0.136205772963E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0004 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 -0.021518478 0.003740041 0.009183315 2 6 0.024000053 0.000125028 0.014023680 3 6 -0.010789045 -0.007549256 -0.053380347 4 6 0.019248192 0.036077191 0.014626990 5 6 -0.021285937 0.035579618 0.013603687 6 6 0.005738264 -0.008393316 -0.029204384 7 1 -0.004423842 -0.003306645 0.003356799 8 1 0.003769996 -0.000847819 0.002896213 9 1 0.001256244 0.001746505 -0.003285812 10 1 -0.004070830 0.001658072 -0.001227026 11 6 0.028448456 -0.032568165 -0.003053939 12 1 -0.002222325 -0.000901267 0.000256446 13 6 -0.026519557 -0.035012952 -0.000647049 14 1 -0.001436047 0.001392349 0.000540292 15 1 0.001200313 0.001969772 0.000676300 16 1 0.001680496 -0.001186261 0.000067750 17 16 -0.011089654 0.037498240 -0.006245777 18 8 0.009985358 -0.030800892 0.010116080 19 8 0.008028344 0.000779757 0.027696781 ------------------------------------------------------------------- Cartesian Forces: Max 0.053380347 RMS 0.017057523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043575632 RMS 0.008279665 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.84D-02 DEPred=-3.69D-02 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 5.39D-01 DXNew= 1.4270D+00 1.6174D+00 Trust test= 7.71D-01 RLast= 5.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.00243 0.01674 Eigenvalues --- 0.01714 0.02137 0.02168 0.02174 0.02494 Eigenvalues --- 0.03020 0.04490 0.04746 0.04999 0.07008 Eigenvalues --- 0.09030 0.10778 0.13247 0.14325 0.15051 Eigenvalues --- 0.15772 0.15907 0.15998 0.16000 0.16000 Eigenvalues --- 0.16050 0.17535 0.19051 0.22601 0.24183 Eigenvalues --- 0.24941 0.25084 0.28715 0.30644 0.33718 Eigenvalues --- 0.33721 0.33724 0.33909 0.37153 0.37230 Eigenvalues --- 0.37230 0.37230 0.38962 0.40081 0.43693 Eigenvalues --- 0.45522 0.46401 0.55016 0.75673 0.79467 Eigenvalues --- 0.90151 RFO step: Lambda=-2.37201753D-02 EMin= 2.36823820D-03 Quartic linear search produced a step of 0.04134. Iteration 1 RMS(Cart)= 0.05738230 RMS(Int)= 0.00262566 Iteration 2 RMS(Cart)= 0.00348427 RMS(Int)= 0.00137356 Iteration 3 RMS(Cart)= 0.00000943 RMS(Int)= 0.00137354 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00137354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52792 0.02288 -0.00126 0.05348 0.05302 2.58095 R2 2.72890 0.00241 -0.00268 -0.01242 -0.01489 2.71402 R3 2.04166 0.00566 -0.00039 0.01464 0.01425 2.05591 R4 2.75483 0.00195 -0.00150 -0.00735 -0.00831 2.74653 R5 2.04383 0.00309 -0.00023 0.00837 0.00813 2.05196 R6 2.80782 0.00315 0.00150 0.01671 0.01846 2.82628 R7 2.06629 0.00130 -0.00016 0.00276 0.00260 2.06890 R8 3.25920 -0.02607 -0.00276 -0.13179 -0.13507 3.12413 R9 2.79664 -0.00639 0.00248 0.00902 0.01230 2.80893 R10 2.59941 -0.04358 0.00554 -0.05857 -0.05303 2.54637 R11 2.78739 0.00444 -0.00039 0.00699 0.00703 2.79443 R12 2.60258 -0.04161 0.00641 -0.03480 -0.02839 2.57419 R13 2.05404 0.00395 -0.00053 0.00806 0.00753 2.06157 R14 3.98632 -0.00561 0.00058 -0.02664 -0.02652 3.95980 R15 2.03906 -0.00167 0.00098 0.00508 0.00606 2.04511 R16 2.03787 -0.00132 0.00098 0.00594 0.00691 2.04478 R17 2.04065 -0.00152 0.00075 0.00314 0.00389 2.04454 R18 2.04423 -0.00175 0.00077 0.00271 0.00348 2.04771 R19 2.82411 -0.03375 -0.00297 -0.06257 -0.06553 2.75857 R20 3.03487 0.00324 -0.00004 -0.00723 -0.00888 3.02599 A1 2.06810 -0.00256 0.00068 0.00076 -0.00153 2.06656 A2 2.13195 0.00223 0.00039 0.01184 0.01367 2.14561 A3 2.07610 0.00006 -0.00125 -0.01439 -0.01419 2.06191 A4 2.05853 -0.00381 -0.00054 -0.01585 -0.01917 2.03936 A5 2.13911 0.00363 0.00104 0.02346 0.02566 2.16476 A6 2.07690 -0.00023 -0.00074 -0.01202 -0.01179 2.06511 A7 2.14038 -0.00323 -0.00109 -0.04803 -0.05588 2.08450 A8 2.02617 0.00018 -0.00022 0.01222 0.01071 2.03688 A9 1.61388 0.00643 0.00409 0.07439 0.08134 1.69522 A10 2.05023 0.00041 -0.00023 -0.00734 -0.00830 2.04193 A11 1.64878 0.00144 0.00174 0.05850 0.06304 1.71182 A12 1.79585 -0.00139 -0.00129 -0.02690 -0.02967 1.76618 A13 1.99234 0.00421 -0.00109 0.00454 0.00065 1.99300 A14 2.10244 0.00050 0.00002 0.00332 0.00446 2.10690 A15 2.18747 -0.00482 0.00103 -0.00923 -0.00704 2.18043 A16 2.00550 0.00081 -0.00123 -0.00913 -0.01281 1.99269 A17 2.18150 -0.00622 0.00109 -0.01427 -0.01205 2.16945 A18 2.09443 0.00528 0.00008 0.02192 0.02297 2.11741 A19 2.13258 -0.00258 -0.00074 -0.04383 -0.05026 2.08231 A20 2.02106 -0.00057 -0.00055 0.00547 0.00380 2.02486 A21 1.61365 0.00425 0.00396 0.06018 0.06577 1.67942 A22 2.02367 0.00044 -0.00088 -0.01026 -0.01192 2.01175 A23 1.59496 -0.00099 0.00147 0.03426 0.03858 1.63354 A24 1.94606 0.00197 -0.00037 -0.00157 -0.00347 1.94259 A25 2.12963 0.00103 0.00125 0.01713 0.01822 2.14785 A26 2.12512 0.00148 0.00118 0.01948 0.02051 2.14563 A27 2.02780 -0.00249 -0.00246 -0.03551 -0.03812 1.98969 A28 2.13374 0.00111 0.00121 0.01616 0.01731 2.15105 A29 2.12792 0.00055 0.00101 0.01171 0.01265 2.14057 A30 2.02115 -0.00165 -0.00223 -0.02732 -0.02961 1.99154 A31 1.76704 0.00349 0.00279 0.02679 0.02973 1.79677 A32 1.70745 -0.00023 -0.00097 0.00027 -0.00259 1.70486 A33 2.01337 0.00011 0.00217 0.02913 0.03142 2.04479 A34 2.02607 0.00490 0.00037 0.01611 0.01530 2.04137 D1 0.00920 -0.00125 -0.00040 -0.02042 -0.02143 -0.01223 D2 -2.98992 0.00214 0.00210 0.01681 0.01824 -2.97168 D3 3.02216 -0.00373 -0.00239 -0.03775 -0.04018 2.98198 D4 0.02304 -0.00034 0.00012 -0.00052 -0.00050 0.02253 D5 -0.47251 -0.00758 -0.00638 -0.12721 -0.13211 -0.60462 D6 -3.11602 -0.00180 -0.00049 -0.01886 -0.01840 -3.13442 D7 1.15388 -0.00626 -0.00208 -0.05198 -0.05376 1.10012 D8 2.79353 -0.00535 -0.00453 -0.11238 -0.11633 2.67720 D9 0.15002 0.00043 0.00135 -0.00402 -0.00262 0.14740 D10 -1.86327 -0.00403 -0.00023 -0.03715 -0.03797 -1.90124 D11 0.43195 0.00953 0.00667 0.15789 0.16212 0.59406 D12 -3.10334 0.00220 0.00130 0.03490 0.03463 -3.06871 D13 -1.25934 0.00401 0.00191 0.04550 0.04723 -1.21211 D14 -2.84690 0.00660 0.00434 0.12504 0.12801 -2.71889 D15 -0.09900 -0.00073 -0.00103 0.00204 0.00051 -0.09848 D16 1.74500 0.00109 -0.00042 0.01265 0.01312 1.75812 D17 -0.39627 -0.01022 -0.00594 -0.14458 -0.14881 -0.54508 D18 2.78924 -0.00752 -0.00459 -0.11233 -0.11544 2.67381 D19 -3.13909 -0.00274 -0.00050 -0.02394 -0.02493 3.11917 D20 0.04642 -0.00004 0.00085 0.00830 0.00844 0.05487 D21 1.27604 -0.00205 0.00005 -0.02438 -0.02438 1.25165 D22 -1.82164 0.00065 0.00140 0.00786 0.00899 -1.81265 D23 1.10621 0.00249 -0.00035 0.00985 0.01060 1.11681 D24 -1.04073 0.00482 0.00043 0.04328 0.04228 -0.99844 D25 -3.12653 0.00425 0.00039 0.03891 0.03895 -3.08758 D26 -0.04704 0.00039 -0.00029 0.00042 0.00016 -0.04688 D27 -3.12470 0.00260 0.00130 0.02658 0.02703 -3.09767 D28 3.04815 -0.00229 -0.00172 -0.03326 -0.03449 3.01366 D29 -0.02951 -0.00008 -0.00013 -0.00710 -0.00762 -0.03713 D30 -0.02518 -0.00173 -0.00085 -0.03278 -0.03349 -0.05867 D31 3.08540 -0.00122 -0.00142 -0.01081 -0.01209 3.07331 D32 -3.11765 0.00103 0.00067 0.00287 0.00340 -3.11425 D33 -0.00707 0.00154 0.00011 0.02484 0.02480 0.01773 D34 0.47823 0.00880 0.00628 0.13217 0.13678 0.61502 D35 3.12105 0.00275 0.00045 0.02780 0.02816 -3.13398 D36 -1.15846 0.00457 0.00063 0.04217 0.04216 -1.11630 D37 -2.72384 0.00626 0.00479 0.10606 0.10946 -2.61438 D38 -0.08102 0.00020 -0.00104 0.00169 0.00083 -0.08018 D39 1.92266 0.00203 -0.00086 0.01606 0.01483 1.93749 D40 0.00059 -0.00149 -0.00011 -0.02631 -0.02633 -0.02574 D41 3.10241 -0.00078 -0.00094 0.00731 0.00647 3.10888 D42 -3.07404 0.00101 0.00157 0.00223 0.00370 -3.07034 D43 0.02778 0.00172 0.00075 0.03585 0.03650 0.06428 D44 -3.04066 -0.00067 -0.00036 0.00510 0.00523 -3.03543 D45 -0.98274 0.00029 0.00234 0.04282 0.04586 -0.93687 D46 -0.90609 -0.00309 -0.00109 -0.03322 -0.03468 -0.94077 D47 1.15183 -0.00212 0.00161 0.00450 0.00595 1.15778 D48 1.16528 -0.00258 -0.00147 -0.02908 -0.03061 1.13467 D49 -3.05998 -0.00162 0.00124 0.00865 0.01002 -3.04995 D50 -0.07758 -0.00135 -0.00096 -0.02797 -0.02912 -0.10670 D51 1.78011 0.00254 0.00228 0.01102 0.01319 1.79329 Item Value Threshold Converged? Maximum Force 0.043576 0.000450 NO RMS Force 0.008280 0.000300 NO Maximum Displacement 0.225965 0.001800 NO RMS Displacement 0.059035 0.001200 NO Predicted change in Energy=-1.395900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533621 4.897644 1.978704 2 6 0 -0.168001 4.883713 1.963252 3 6 0 0.494592 6.066870 1.440300 4 6 0 -0.120409 7.412044 1.661910 5 6 0 -1.605360 7.399639 1.726897 6 6 0 -2.210387 6.069814 1.498423 7 1 0 -2.131524 4.018816 2.210636 8 1 0 0.432973 4.000693 2.158650 9 1 0 1.585923 6.026009 1.363209 10 1 0 -3.300353 6.041703 1.534807 11 6 0 -2.376706 8.512982 1.872137 12 1 0 -1.963757 9.507895 1.976252 13 6 0 0.644150 8.521067 1.696969 14 1 0 1.723341 8.500094 1.623067 15 1 0 -3.458192 8.481526 1.887356 16 1 0 0.226402 9.516231 1.793534 17 16 0 -1.511035 5.944213 -0.472866 18 8 0 -2.004453 7.179436 -1.074284 19 8 0 0.053470 5.867256 -0.140428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365779 0.000000 3 C 2.402210 1.453399 0.000000 4 C 2.901678 2.546670 1.495603 0.000000 5 C 2.515658 2.907189 2.503639 1.486424 0.000000 6 C 1.436197 2.407123 2.705604 2.489240 1.478748 7 H 1.087942 2.159784 3.418249 3.982421 3.455549 8 H 2.168961 1.085852 2.188358 3.491461 3.986734 9 H 3.373958 2.177415 1.094813 2.218532 3.493338 10 H 2.151106 3.366918 3.796205 3.464972 2.180342 11 C 3.713869 4.249503 3.796616 2.519352 1.362205 12 H 4.630274 4.960642 4.262790 2.808796 2.152991 13 C 4.236892 3.736421 2.472110 1.347483 2.513721 14 H 4.869489 4.095255 2.731997 2.141209 3.507425 15 H 4.068972 4.876000 4.653485 3.512181 2.151561 16 H 4.946040 4.652374 3.477757 2.136634 2.799956 17 S 2.665710 2.977091 2.774488 2.940346 2.639340 18 O 3.840442 4.227237 3.715665 3.330238 2.838024 19 O 2.819526 2.332783 1.653220 2.380132 2.930327 6 7 8 9 10 6 C 0.000000 7 H 2.172569 0.000000 8 H 3.421185 2.565088 0.000000 9 H 3.798969 4.308870 2.462503 0.000000 10 H 1.090936 2.432073 4.300305 4.889313 0.000000 11 C 2.477175 4.513560 5.323264 4.706004 2.659725 12 H 3.479878 5.496641 6.008898 5.009948 3.741102 13 C 3.767817 5.313989 4.548794 2.687685 4.661829 14 H 4.625583 5.940292 4.711317 2.491487 5.593655 15 H 2.743109 4.666941 5.940760 5.634482 2.470211 16 H 4.231173 5.996279 5.531468 3.770296 4.957549 17 S 2.095435 3.360556 3.805432 3.601250 2.691081 18 O 2.809358 4.560303 5.147555 4.490275 3.127483 19 O 2.802126 3.703840 2.985606 2.152798 3.752996 11 12 13 14 15 11 C 0.000000 12 H 1.082228 0.000000 13 C 3.025941 2.802322 0.000000 14 H 4.107626 3.838632 1.081922 0.000000 15 H 1.082051 1.815123 4.106948 5.188302 0.000000 16 H 2.790853 2.197784 1.083600 1.817256 3.828270 17 S 3.584271 4.347754 3.999148 4.624570 3.974925 18 O 3.255505 3.837857 4.061394 4.787096 3.546845 19 O 4.117771 4.669453 3.281409 3.581930 4.824737 16 17 18 19 16 H 0.000000 17 S 4.573245 0.000000 18 O 4.319920 1.459775 0.000000 19 O 4.133417 1.601284 2.613226 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 -1.067461 0.809203 -1.557220 2 6 0 -0.869061 1.845720 -0.690259 3 6 0 0.036514 1.607522 0.421300 4 6 0 1.218431 0.711803 0.227422 5 6 0 1.000406 -0.379652 -0.757792 6 6 0 -0.365594 -0.421645 -1.322572 7 1 0 -1.827982 0.825937 -2.335002 8 1 0 -1.458785 2.757474 -0.688025 9 1 0 0.139618 2.414808 1.153607 10 1 0 -0.547424 -1.220908 -2.042472 11 6 0 1.919497 -1.340008 -1.055432 12 1 0 2.904824 -1.372846 -0.609033 13 6 0 2.328495 0.865354 0.975681 14 1 0 2.448549 1.657035 1.703267 15 1 0 1.726480 -2.142262 -1.755408 16 1 0 3.178235 0.196679 0.904933 17 16 0 -1.258866 -0.843796 0.525319 18 8 0 -0.527475 -2.022263 0.980537 19 8 0 -0.926152 0.546642 1.246495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849391 1.1894516 1.0001190 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 353.0260694599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997726 -0.015652 0.032182 0.057123 Ang= -7.73 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) = -0.457788659571E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9999 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 0.014111039 -0.009624259 0.006282170 2 6 -0.012690477 -0.008674559 0.009330311 3 6 -0.008277142 -0.000017322 -0.046411291 4 6 0.003756489 0.014042682 0.007822833 5 6 -0.011776753 0.026300715 0.006424110 6 6 0.003622681 0.001308785 -0.026078655 7 1 0.001071855 -0.000393594 0.003601552 8 1 -0.001602683 0.001235804 0.003823051 9 1 0.001976427 0.001417264 -0.001437813 10 1 -0.002544790 0.001098196 -0.002422448 11 6 0.016458675 -0.020182398 -0.000165079 12 1 -0.001075981 -0.002332919 -0.000176712 13 6 -0.007997713 -0.009540286 0.001444686 14 1 -0.001152523 0.000613611 -0.000000863 15 1 0.002552326 0.000111290 -0.000263414 16 1 0.001088706 -0.000739267 0.000149148 17 16 -0.012669586 0.011910678 0.005989652 18 8 0.002004187 -0.007883942 0.002468703 19 8 0.013145264 0.001349522 0.029620060 ------------------------------------------------------------------- Cartesian Forces: Max 0.046411291 RMS 0.011149086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028531225 RMS 0.005267439 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.82D-02 DEPred=-1.40D-02 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 2.4000D+00 1.4446D+00 Trust test= 1.30D+00 RLast= 4.82D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00239 0.01638 Eigenvalues --- 0.01683 0.01967 0.02154 0.02177 0.02568 Eigenvalues --- 0.02969 0.03124 0.04938 0.05173 0.06803 Eigenvalues --- 0.08703 0.10359 0.12703 0.13539 0.14973 Eigenvalues --- 0.15628 0.15715 0.15989 0.16000 0.16001 Eigenvalues --- 0.16122 0.17120 0.18980 0.21897 0.22878 Eigenvalues --- 0.24839 0.24873 0.29437 0.30225 0.33719 Eigenvalues --- 0.33721 0.33753 0.33985 0.37146 0.37230 Eigenvalues --- 0.37230 0.37244 0.38826 0.40054 0.43376 Eigenvalues --- 0.46140 0.52214 0.61348 0.72994 0.76852 Eigenvalues --- 0.87679 RFO step: Lambda=-1.42746189D-02 EMin= 2.36823109D-03 Quartic linear search produced a step of 0.97535. Iteration 1 RMS(Cart)= 0.09340425 RMS(Int)= 0.01439305 Iteration 2 RMS(Cart)= 0.01662095 RMS(Int)= 0.00504904 Iteration 3 RMS(Cart)= 0.00027633 RMS(Int)= 0.00504564 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00504564 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00504564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58095 -0.01216 0.05172 -0.06015 -0.00515 2.57580 R2 2.71402 0.01246 -0.01452 0.03717 0.02398 2.73800 R3 2.05591 0.00050 0.01390 -0.00295 0.01095 2.06687 R4 2.74653 0.01221 -0.00810 0.03897 0.03247 2.77900 R5 2.05196 -0.00120 0.00793 -0.00883 -0.00090 2.05106 R6 2.82628 0.00386 0.01801 0.01781 0.03703 2.86331 R7 2.06890 0.00202 0.00254 0.00883 0.01137 2.08026 R8 3.12413 -0.02698 -0.13174 -0.15612 -0.28967 2.83446 R9 2.80893 -0.00644 0.01199 -0.00510 0.01057 2.81950 R10 2.54637 -0.01249 -0.05173 0.02904 -0.02269 2.52369 R11 2.79443 0.00489 0.00686 0.01853 0.02705 2.82148 R12 2.57419 -0.02853 -0.02769 -0.05620 -0.08389 2.49031 R13 2.06157 0.00243 0.00735 0.00769 0.01504 2.07661 R14 3.95980 -0.01271 -0.02587 -0.05717 -0.08548 3.87432 R15 2.04511 -0.00257 0.00591 -0.00570 0.00021 2.04533 R16 2.04478 -0.00256 0.00674 -0.00599 0.00075 2.04553 R17 2.04454 -0.00116 0.00379 -0.00048 0.00331 2.04785 R18 2.04771 -0.00109 0.00340 0.00019 0.00359 2.05129 R19 2.75857 -0.00837 -0.06392 -0.01461 -0.07853 2.68005 R20 3.02599 0.00748 -0.00866 0.00888 -0.00656 3.01943 A1 2.06656 -0.00090 -0.00150 -0.00716 -0.01860 2.04797 A2 2.14561 -0.00177 0.01333 -0.01772 0.00084 2.14645 A3 2.06191 0.00264 -0.01384 0.02846 0.01952 2.08143 A4 2.03936 -0.00016 -0.01870 -0.00190 -0.02970 2.00966 A5 2.16476 -0.00187 0.02502 -0.01904 0.01095 2.17571 A6 2.06511 0.00192 -0.01150 0.02454 0.01690 2.08201 A7 2.08450 -0.00265 -0.05450 -0.03164 -0.11012 1.97437 A8 2.03688 0.00085 0.01045 0.00317 0.00675 2.04363 A9 1.69522 0.00325 0.07933 0.04406 0.13259 1.82780 A10 2.04193 -0.00094 -0.00809 -0.01707 -0.02873 2.01321 A11 1.71182 0.00292 0.06149 0.04554 0.11698 1.82880 A12 1.76618 -0.00091 -0.02894 -0.00161 -0.03533 1.73085 A13 1.99300 -0.00015 0.00064 -0.01436 -0.02295 1.97005 A14 2.10690 0.00180 0.00435 0.01433 0.02280 2.12970 A15 2.18043 -0.00171 -0.00687 0.00106 -0.00122 2.17921 A16 1.99269 0.00000 -0.01249 -0.00731 -0.02805 1.96465 A17 2.16945 -0.00291 -0.01175 -0.00581 -0.01329 2.15616 A18 2.11741 0.00286 0.02241 0.01521 0.04144 2.15885 A19 2.08231 -0.00249 -0.04903 -0.02701 -0.09497 1.98734 A20 2.02486 0.00042 0.00371 0.00633 0.00696 2.03182 A21 1.67942 0.00268 0.06414 0.03307 0.10376 1.78318 A22 2.01175 -0.00013 -0.01162 -0.00882 -0.02157 1.99018 A23 1.63354 0.00100 0.03763 0.02450 0.07164 1.70518 A24 1.94259 -0.00033 -0.00338 -0.01141 -0.02068 1.92191 A25 2.14785 0.00013 0.01777 0.00393 0.02142 2.16928 A26 2.14563 -0.00006 0.02000 0.00069 0.02041 2.16604 A27 1.98969 -0.00008 -0.03718 -0.00497 -0.04243 1.94726 A28 2.15105 0.00031 0.01689 0.00467 0.02149 2.17254 A29 2.14057 0.00057 0.01234 0.00818 0.02046 2.16103 A30 1.99154 -0.00088 -0.02888 -0.01302 -0.04197 1.94957 A31 1.79677 0.00203 0.02900 0.01498 0.04536 1.84213 A32 1.70486 -0.00236 -0.00253 -0.01341 -0.02302 1.68183 A33 2.04479 0.00093 0.03065 0.01018 0.04206 2.08685 A34 2.04137 0.00301 0.01493 0.01682 0.02902 2.07039 D1 -0.01223 -0.00083 -0.02090 -0.01414 -0.03616 -0.04839 D2 -2.97168 -0.00032 0.01779 -0.04007 -0.02605 -2.99772 D3 2.98198 -0.00083 -0.03919 0.01720 -0.01977 2.96221 D4 0.02253 -0.00032 -0.00049 -0.00873 -0.00967 0.01287 D5 -0.60462 -0.00471 -0.12886 -0.06805 -0.18969 -0.79431 D6 -3.13442 -0.00105 -0.01795 -0.01637 -0.03010 3.11867 D7 1.10012 -0.00245 -0.05243 -0.02539 -0.07583 1.02430 D8 2.67720 -0.00435 -0.11346 -0.09408 -0.20399 2.47321 D9 0.14740 -0.00069 -0.00255 -0.04240 -0.04440 0.10300 D10 -1.90124 -0.00208 -0.03704 -0.05142 -0.09013 -1.99137 D11 0.59406 0.00647 0.15812 0.09666 0.24450 0.83857 D12 -3.06871 0.00074 0.03377 0.00072 0.02993 -3.03878 D13 -1.21211 0.00174 0.04607 0.02446 0.06935 -1.14275 D14 -2.71889 0.00559 0.12485 0.11651 0.23468 -2.48422 D15 -0.09848 -0.00014 0.00050 0.02057 0.02010 -0.07838 D16 1.75812 0.00087 0.01279 0.04431 0.05952 1.81764 D17 -0.54508 -0.00600 -0.14514 -0.08880 -0.22396 -0.76904 D18 2.67381 -0.00513 -0.11259 -0.10272 -0.20710 2.46670 D19 3.11917 -0.00078 -0.02431 0.00153 -0.02424 3.09493 D20 0.05487 0.00010 0.00824 -0.01238 -0.00738 0.04749 D21 1.25165 -0.00111 -0.02378 -0.01764 -0.03998 1.21168 D22 -1.81265 -0.00023 0.00877 -0.03155 -0.02312 -1.83576 D23 1.11681 -0.00002 0.01033 -0.00354 0.01114 1.12795 D24 -0.99844 0.00126 0.04124 0.00802 0.04431 -0.95413 D25 -3.08758 0.00161 0.03799 0.01243 0.04929 -3.03829 D26 -0.04688 0.00047 0.00015 0.01137 0.01198 -0.03490 D27 -3.09767 0.00080 0.02636 -0.01535 0.00854 -3.08913 D28 3.01366 -0.00027 -0.03364 0.02660 -0.00426 3.00940 D29 -0.03713 0.00006 -0.00743 -0.00013 -0.00770 -0.04483 D30 -0.05867 -0.00034 -0.03267 0.04311 0.01113 -0.04755 D31 3.07331 -0.00021 -0.01179 0.02001 0.00890 3.08221 D32 -3.11425 0.00054 0.00331 0.02824 0.03087 -3.08338 D33 0.01773 0.00067 0.02419 0.00514 0.02865 0.04638 D34 0.61502 0.00503 0.13341 0.06605 0.19178 0.80679 D35 -3.13398 0.00159 0.02746 0.01989 0.04651 -3.08746 D36 -1.11630 0.00174 0.04112 0.01777 0.05555 -1.06075 D37 -2.61438 0.00439 0.10676 0.09073 0.19206 -2.42232 D38 -0.08018 0.00094 0.00081 0.04456 0.04679 -0.03339 D39 1.93749 0.00109 0.01447 0.04245 0.05583 1.99332 D40 -0.02574 -0.00032 -0.02568 0.02495 0.00024 -0.02550 D41 3.10888 -0.00046 0.00631 -0.04078 -0.03349 3.07539 D42 -3.07034 0.00021 0.00361 -0.00239 0.00024 -3.07010 D43 0.06428 0.00006 0.03560 -0.06812 -0.03349 0.03079 D44 -3.03543 0.00036 0.00510 0.00716 0.01388 -3.02154 D45 -0.93687 0.00113 0.04473 0.01774 0.06417 -0.87271 D46 -0.94077 -0.00163 -0.03382 -0.01180 -0.04676 -0.98753 D47 1.15778 -0.00086 0.00581 -0.00122 0.00352 1.16130 D48 1.13467 -0.00139 -0.02985 -0.01311 -0.04262 1.09206 D49 -3.04995 -0.00062 0.00978 -0.00253 0.00766 -3.04229 D50 -0.10670 -0.00110 -0.02841 -0.01031 -0.03889 -0.14559 D51 1.79329 0.00017 0.01286 0.00254 0.01448 1.80778 Item Value Threshold Converged? Maximum Force 0.028531 0.000450 NO RMS Force 0.005267 0.000300 NO Maximum Displacement 0.380669 0.001800 NO RMS Displacement 0.103990 0.001200 NO Predicted change in Energy=-1.632653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538575 4.950150 2.019694 2 6 0 -0.175566 4.943968 2.010571 3 6 0 0.449433 6.053363 1.274885 4 6 0 -0.132518 7.406229 1.631142 5 6 0 -1.622488 7.394553 1.708365 6 6 0 -2.203333 6.061435 1.369758 7 1 0 -2.135397 4.108664 2.382970 8 1 0 0.440181 4.115268 2.345461 9 1 0 1.544097 6.026197 1.161768 10 1 0 -3.302010 6.039769 1.366648 11 6 0 -2.347679 8.468899 1.946092 12 1 0 -1.937110 9.453339 2.129863 13 6 0 0.629079 8.497562 1.742781 14 1 0 1.707288 8.506887 1.634472 15 1 0 -3.430037 8.482813 1.945953 16 1 0 0.237274 9.489700 1.943916 17 16 0 -1.490017 5.930065 -0.547857 18 8 0 -1.971320 7.086751 -1.212516 19 8 0 0.055751 5.832037 -0.155438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363053 0.000000 3 C 2.392487 1.470584 0.000000 4 C 2.856623 2.491696 1.515200 0.000000 5 C 2.465577 2.861866 2.505904 1.492016 0.000000 6 C 1.448888 2.402335 2.654475 2.482956 1.493063 7 H 1.093739 2.162718 3.419219 3.930739 3.393410 8 H 2.172240 1.085375 2.214143 3.415942 3.926093 9 H 3.375912 2.202028 1.100828 2.221675 3.492625 10 H 2.173348 3.374917 3.752590 3.461626 2.184720 11 C 3.611323 4.140938 3.756217 2.476974 1.317814 12 H 4.522132 4.842695 4.241039 2.774155 2.124911 13 C 4.166477 3.653381 2.495056 1.335477 2.507463 14 H 4.830569 4.047343 2.780518 2.143909 3.511433 15 H 4.007839 4.808241 4.626321 3.483069 2.123203 16 H 4.875130 4.564927 3.507281 2.139024 2.811377 17 S 2.748620 3.040678 2.664406 2.961403 2.693105 18 O 3.898656 4.266678 3.621478 3.401420 2.957698 19 O 2.837394 2.352397 1.499932 2.388597 2.954946 6 7 8 9 10 6 C 0.000000 7 H 2.201030 0.000000 8 H 3.424578 2.575860 0.000000 9 H 3.753364 4.325153 2.504278 0.000000 10 H 1.098895 2.474483 4.320390 4.850455 0.000000 11 C 2.479693 4.387206 5.185148 4.661317 2.673420 12 H 3.486208 5.354338 5.847478 4.980092 3.754718 13 C 3.754520 5.226337 4.427573 2.698606 4.651417 14 H 4.619878 5.888196 4.625731 2.530593 5.590301 15 H 2.774865 4.582604 5.849243 5.602849 2.514051 16 H 4.247260 5.897278 5.393230 3.783569 4.976122 17 S 2.050201 3.510522 3.923065 3.483951 2.638310 18 O 2.788053 4.671557 5.225347 4.372661 3.085287 19 O 2.735381 3.770234 3.057708 1.996974 3.692487 11 12 13 14 15 11 C 0.000000 12 H 1.082341 0.000000 13 C 2.983831 2.765623 0.000000 14 H 4.067101 3.797739 1.083676 0.000000 15 H 1.082447 1.790132 4.064224 5.146815 0.000000 16 H 2.779212 2.182623 1.085498 1.795166 3.803024 17 S 3.660743 4.447869 4.040994 4.650305 4.061932 18 O 3.468253 4.095535 4.181656 4.863568 3.748703 19 O 4.140766 4.723126 3.322192 3.617482 4.857281 16 17 18 19 16 H 0.000000 17 S 4.675839 0.000000 18 O 4.540388 1.418220 0.000000 19 O 4.221224 1.597812 2.607823 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 -0.582932 1.069155 -1.641884 2 6 0 -0.239635 2.000061 -0.707286 3 6 0 0.260003 1.454679 0.563752 4 6 0 1.318413 0.386491 0.377807 5 6 0 0.972554 -0.592368 -0.693794 6 6 0 -0.361933 -0.323035 -1.306854 7 1 0 -1.117720 1.318988 -2.562672 8 1 0 -0.468635 3.058684 -0.777399 9 1 0 0.452251 2.172262 1.376117 10 1 0 -0.664670 -1.061612 -2.062118 11 6 0 1.716061 -1.638867 -0.991572 12 1 0 2.654566 -1.877519 -0.508131 13 6 0 2.379706 0.293397 1.183095 14 1 0 2.597250 0.979677 1.993062 15 1 0 1.445292 -2.386567 -1.725956 16 1 0 3.126701 -0.490784 1.109861 17 16 0 -1.492899 -0.544268 0.388816 18 8 0 -1.200702 -1.844628 0.873619 19 8 0 -0.913309 0.731888 1.155956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3148166 1.1535715 0.9972723 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 353.5501651852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991294 -0.017935 0.051835 0.119694 Ang= -15.13 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) = -0.194736186717E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9994 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 0.016387224 -0.016347676 0.002714850 2 6 -0.018093121 -0.014840066 0.002880083 3 6 0.007606433 0.010640190 -0.016113158 4 6 0.000159513 0.004753592 0.000278183 5 6 0.018488138 -0.016300009 -0.006255648 6 6 -0.000417239 0.008245407 -0.022742598 7 1 0.001990926 0.004304215 0.002206164 8 1 -0.001575793 0.003447627 0.003512903 9 1 0.004678880 0.000360343 0.004649444 10 1 0.001413337 -0.000639590 -0.002109922 11 6 -0.016974414 0.021933046 0.004504438 12 1 0.000542483 -0.000556673 0.000905077 13 6 0.001180496 0.000674781 0.001502360 14 1 -0.001489215 -0.001824351 0.000259155 15 1 0.000164158 -0.000914875 0.000865941 16 1 -0.000672712 -0.001969319 0.000220382 17 16 -0.022113680 -0.024377860 0.024088614 18 8 -0.009606199 0.024388702 -0.011999477 19 8 0.018330785 -0.000977485 0.010633208 ------------------------------------------------------------------- Cartesian Forces: Max 0.024388702 RMS 0.010793368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028774899 RMS 0.005624548 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.49D-02 DEPred=-1.63D-02 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 7.86D-01 DXNew= 2.4296D+00 2.3574D+00 Trust test= 9.12D-01 RLast= 7.86D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00245 0.01607 Eigenvalues --- 0.01682 0.01964 0.02165 0.02180 0.02726 Eigenvalues --- 0.02926 0.03800 0.05566 0.05716 0.06517 Eigenvalues --- 0.08210 0.09398 0.11842 0.12783 0.14618 Eigenvalues --- 0.15513 0.15704 0.15979 0.16000 0.16002 Eigenvalues --- 0.16086 0.16642 0.19048 0.21505 0.22423 Eigenvalues --- 0.24814 0.24863 0.29501 0.32703 0.33715 Eigenvalues --- 0.33737 0.33815 0.34166 0.37145 0.37230 Eigenvalues --- 0.37230 0.37279 0.38868 0.39864 0.42640 Eigenvalues --- 0.46120 0.50254 0.59697 0.72416 0.78126 Eigenvalues --- 0.99039 RFO step: Lambda=-7.92502785D-03 EMin= 2.36823314D-03 Quartic linear search produced a step of 0.00951. Iteration 1 RMS(Cart)= 0.05118772 RMS(Int)= 0.00211433 Iteration 2 RMS(Cart)= 0.00257148 RMS(Int)= 0.00066839 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00066838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57580 -0.01206 -0.00005 -0.01813 -0.01798 2.55782 R2 2.73800 0.01429 0.00023 0.02833 0.02868 2.76668 R3 2.06687 -0.00367 0.00010 -0.00657 -0.00646 2.06040 R4 2.77900 0.01502 0.00031 0.03445 0.03481 2.81381 R5 2.05106 -0.00244 -0.00001 -0.00560 -0.00561 2.04546 R6 2.86331 0.00262 0.00035 0.00890 0.00924 2.87256 R7 2.08026 0.00417 0.00011 0.01335 0.01346 2.09372 R8 2.83446 -0.00429 -0.00276 -0.06322 -0.06618 2.76828 R9 2.81950 0.00041 0.00010 -0.00338 -0.00321 2.81629 R10 2.52369 -0.00294 -0.00022 -0.04401 -0.04423 2.47946 R11 2.82148 0.00464 0.00026 0.01051 0.01082 2.83230 R12 2.49031 0.02677 -0.00080 0.04276 0.04196 2.53227 R13 2.07661 -0.00139 0.00014 -0.00065 -0.00051 2.07610 R14 3.87432 -0.01953 -0.00081 -0.07220 -0.07297 3.80135 R15 2.04533 -0.00015 0.00000 -0.00133 -0.00133 2.04400 R16 2.04553 -0.00018 0.00001 -0.00116 -0.00116 2.04437 R17 2.04785 -0.00152 0.00003 -0.00433 -0.00430 2.04355 R18 2.05129 -0.00152 0.00003 -0.00443 -0.00439 2.04690 R19 2.68005 0.02877 -0.00075 0.01286 0.01211 2.69216 R20 3.01943 0.02221 -0.00006 0.02232 0.02197 3.04140 A1 2.04797 0.00103 -0.00018 -0.00567 -0.00629 2.04167 A2 2.14645 -0.00056 0.00001 0.00495 0.00444 2.15089 A3 2.08143 -0.00019 0.00019 0.00736 0.00701 2.08844 A4 2.00966 0.00084 -0.00028 -0.00393 -0.00465 2.00502 A5 2.17571 -0.00117 0.00010 0.00358 0.00322 2.17893 A6 2.08201 0.00079 0.00016 0.00965 0.00936 2.09137 A7 1.97437 -0.00109 -0.00105 -0.03534 -0.03762 1.93675 A8 2.04363 0.00002 0.00006 -0.00904 -0.01050 2.03313 A9 1.82780 -0.00258 0.00126 0.01554 0.01734 1.84514 A10 2.01321 -0.00070 -0.00027 -0.01428 -0.01604 1.99717 A11 1.82880 0.00095 0.00111 0.02715 0.02868 1.85748 A12 1.73085 0.00411 -0.00034 0.03947 0.03912 1.76997 A13 1.97005 0.00007 -0.00022 -0.00373 -0.00435 1.96570 A14 2.12970 -0.00103 0.00022 0.00210 0.00237 2.13207 A15 2.17921 0.00107 -0.00001 0.00385 0.00391 2.18312 A16 1.96465 0.00081 -0.00027 -0.00269 -0.00343 1.96121 A17 2.15616 0.00210 -0.00013 0.00509 0.00484 2.16100 A18 2.15885 -0.00278 0.00039 0.00082 0.00108 2.15993 A19 1.98734 -0.00213 -0.00090 -0.02507 -0.02681 1.96053 A20 2.03182 0.00044 0.00007 0.00031 0.00021 2.03203 A21 1.78318 0.00185 0.00099 0.02196 0.02347 1.80665 A22 1.99018 0.00065 -0.00021 -0.00226 -0.00254 1.98764 A23 1.70518 0.00305 0.00068 0.02782 0.02899 1.73417 A24 1.92191 -0.00346 -0.00020 -0.01422 -0.01469 1.90722 A25 2.16928 -0.00034 0.00020 0.00264 -0.00047 2.16880 A26 2.16604 -0.00052 0.00019 0.00199 -0.00113 2.16491 A27 1.94726 0.00091 -0.00040 0.00032 -0.00342 1.94383 A28 2.17254 -0.00148 0.00020 -0.00480 -0.00524 2.16730 A29 2.16103 -0.00065 0.00019 -0.00081 -0.00127 2.15976 A30 1.94957 0.00214 -0.00040 0.00624 0.00519 1.95476 A31 1.84213 -0.00157 0.00043 -0.00843 -0.00801 1.83412 A32 1.68183 -0.00034 -0.00022 -0.00884 -0.00919 1.67264 A33 2.08685 -0.00059 0.00040 0.00282 0.00318 2.09003 A34 2.07039 -0.00223 0.00028 0.01425 0.01417 2.08456 D1 -0.04839 0.00065 -0.00034 -0.00972 -0.01007 -0.05846 D2 -2.99772 -0.00225 -0.00025 -0.06665 -0.06693 -3.06466 D3 2.96221 0.00324 -0.00019 0.04973 0.04962 3.01183 D4 0.01287 0.00033 -0.00009 -0.00720 -0.00723 0.00563 D5 -0.79431 -0.00012 -0.00180 -0.03263 -0.03412 -0.82843 D6 3.11867 0.00083 -0.00029 -0.00011 -0.00022 3.11845 D7 1.02430 0.00360 -0.00072 0.00202 0.00141 1.02570 D8 2.47321 -0.00258 -0.00194 -0.08963 -0.09142 2.38179 D9 0.10300 -0.00162 -0.00042 -0.05711 -0.05752 0.04548 D10 -1.99137 0.00114 -0.00086 -0.05499 -0.05590 -2.04726 D11 0.83857 0.00005 0.00233 0.05307 0.05481 0.89338 D12 -3.03878 -0.00243 0.00028 -0.02489 -0.02449 -3.06327 D13 -1.14275 0.00093 0.00066 0.02856 0.02919 -1.11356 D14 -2.48422 0.00256 0.00223 0.10611 0.10796 -2.37626 D15 -0.07838 0.00008 0.00019 0.02816 0.02865 -0.04973 D16 1.81764 0.00344 0.00057 0.08161 0.08234 1.89998 D17 -0.76904 0.00043 -0.00213 -0.05396 -0.05542 -0.82447 D18 2.46670 -0.00092 -0.00197 -0.07888 -0.08019 2.38651 D19 3.09493 0.00254 -0.00023 0.02003 0.01941 3.11434 D20 0.04749 0.00119 -0.00007 -0.00489 -0.00536 0.04213 D21 1.21168 -0.00259 -0.00038 -0.03651 -0.03691 1.17477 D22 -1.83576 -0.00394 -0.00022 -0.06143 -0.06168 -1.89744 D23 1.12795 -0.00162 0.00011 -0.01157 -0.01154 1.11641 D24 -0.95413 0.00034 0.00042 0.00909 0.00985 -0.94428 D25 -3.03829 -0.00083 0.00047 0.00000 0.00034 -3.03795 D26 -0.03490 -0.00023 0.00011 0.01605 0.01622 -0.01868 D27 -3.08913 -0.00168 0.00008 -0.02358 -0.02354 -3.11267 D28 3.00940 0.00104 -0.00004 0.04168 0.04173 3.05113 D29 -0.04483 -0.00042 -0.00007 0.00205 0.00197 -0.04287 D30 -0.04755 0.00038 0.00011 -0.02671 -0.02653 -0.07408 D31 3.08221 0.00112 0.00008 0.04592 0.04604 3.12825 D32 -3.08338 -0.00106 0.00029 -0.05427 -0.05401 -3.13739 D33 0.04638 -0.00032 0.00027 0.01836 0.01856 0.06494 D34 0.80679 0.00004 0.00182 0.02881 0.03040 0.83719 D35 -3.08746 -0.00095 0.00044 -0.00143 -0.00098 -3.08845 D36 -1.06075 -0.00299 0.00053 -0.00304 -0.00253 -1.06328 D37 -2.42232 0.00178 0.00183 0.06876 0.07036 -2.35196 D38 -0.03339 0.00079 0.00045 0.03852 0.03897 0.00558 D39 1.99332 -0.00125 0.00053 0.03691 0.03743 2.03074 D40 -0.02550 0.00007 0.00000 -0.05277 -0.05252 -0.07802 D41 3.07539 0.00178 -0.00032 0.11240 0.11203 -3.09577 D42 -3.07010 -0.00176 0.00000 -0.09663 -0.09657 3.11652 D43 0.03079 -0.00004 -0.00032 0.06854 0.06798 0.09877 D44 -3.02154 0.00066 0.00013 0.00298 0.00294 -3.01860 D45 -0.87271 -0.00061 0.00061 -0.00019 0.00029 -0.87242 D46 -0.98753 -0.00017 -0.00044 -0.00921 -0.00951 -0.99704 D47 1.16130 -0.00144 0.00003 -0.01238 -0.01216 1.14914 D48 1.09206 0.00082 -0.00041 -0.00308 -0.00350 1.08855 D49 -3.04229 -0.00045 0.00007 -0.00626 -0.00616 -3.04845 D50 -0.14559 0.00007 -0.00037 0.00168 0.00140 -0.14419 D51 1.80778 -0.00225 0.00014 -0.01327 -0.01314 1.79464 Item Value Threshold Converged? Maximum Force 0.028775 0.000450 NO RMS Force 0.005625 0.000300 NO Maximum Displacement 0.166984 0.001800 NO RMS Displacement 0.051543 0.001200 NO Predicted change in Energy=-4.500187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528204 4.969634 2.013867 2 6 0 -0.174670 4.969133 2.010685 3 6 0 0.450278 6.057430 1.209322 4 6 0 -0.126605 7.411839 1.588086 5 6 0 -1.615439 7.402767 1.653958 6 6 0 -2.193664 6.064611 1.305582 7 1 0 -2.125069 4.171279 2.455654 8 1 0 0.444460 4.188594 2.433824 9 1 0 1.554829 6.037205 1.125008 10 1 0 -3.292039 6.043837 1.294762 11 6 0 -2.356058 8.483394 1.935711 12 1 0 -1.947865 9.446849 2.209701 13 6 0 0.628974 8.472275 1.749666 14 1 0 1.708955 8.462718 1.695076 15 1 0 -3.434183 8.472276 2.024539 16 1 0 0.244381 9.451505 2.007468 17 16 0 -1.507646 5.891957 -0.577516 18 8 0 -2.002517 7.040828 -1.259255 19 8 0 0.049136 5.809515 -0.177611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353538 0.000000 3 C 2.396869 1.489004 0.000000 4 C 2.847830 2.479458 1.520092 0.000000 5 C 2.461155 2.850552 2.504959 1.490318 0.000000 6 C 1.464062 2.402827 2.645703 2.483458 1.498790 7 H 1.090318 2.153747 3.426853 3.904838 3.368227 8 H 2.162820 1.082409 2.234276 3.380931 3.896445 9 H 3.381549 2.217289 1.107950 2.220649 3.492155 10 H 2.186810 3.374245 3.743317 3.460844 2.187854 11 C 3.610812 4.136920 3.780008 2.497906 1.340021 12 H 4.501102 4.820142 4.270832 2.800832 2.144208 13 C 4.122100 3.603606 2.481004 1.312071 2.488050 14 H 4.773097 3.981555 2.757831 2.117799 3.489524 15 H 3.987652 4.785042 4.645976 3.500727 2.142198 16 H 4.819675 4.501919 3.492732 2.115124 2.789485 17 S 2.750703 3.054049 2.655868 2.984485 2.696969 18 O 3.902326 4.280824 3.616233 3.429875 2.961020 19 O 2.827716 2.354776 1.464909 2.390819 2.943451 6 7 8 9 10 6 C 0.000000 7 H 2.216320 0.000000 8 H 3.428128 2.569680 0.000000 9 H 3.752940 4.335199 2.522555 0.000000 10 H 1.098625 2.493183 4.324444 4.849845 0.000000 11 C 2.504785 4.349486 5.151342 4.683601 2.690412 12 H 3.509613 5.284272 5.781236 5.007105 3.771526 13 C 3.736488 5.155748 4.341894 2.678987 4.634500 14 H 4.597070 5.804710 4.518056 2.496366 5.569666 15 H 2.802256 4.516438 5.793213 5.623964 2.539704 16 H 4.231756 5.804821 5.283942 3.762108 4.962502 17 S 2.011588 3.541478 3.972447 3.506913 2.590859 18 O 2.750987 4.695730 5.268944 4.398486 3.029829 19 O 2.700942 3.787488 3.098913 2.003939 3.658721 11 12 13 14 15 11 C 0.000000 12 H 1.081636 0.000000 13 C 2.990844 2.793121 0.000000 14 H 4.072182 3.821739 1.081402 0.000000 15 H 1.081835 1.786958 4.072444 5.153689 0.000000 16 H 2.775729 2.201560 1.083173 1.794510 3.806707 17 S 3.708323 4.538681 4.079088 4.703191 4.140082 18 O 3.523322 4.222035 4.245867 4.952258 3.857721 19 O 4.171417 4.787220 3.337799 3.647114 4.906452 16 17 18 19 16 H 0.000000 17 S 4.735200 0.000000 18 O 4.640193 1.424630 0.000000 19 O 4.251680 1.609438 2.625903 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 -0.432445 1.051922 -1.679489 2 6 0 -0.040657 1.978183 -0.773615 3 6 0 0.331135 1.431499 0.560567 4 6 0 1.333226 0.296737 0.423423 5 6 0 0.938121 -0.694476 -0.616980 6 6 0 -0.368871 -0.350830 -1.265094 7 1 0 -0.844654 1.307906 -2.655885 8 1 0 -0.099293 3.049141 -0.919282 9 1 0 0.582030 2.171990 1.345600 10 1 0 -0.710177 -1.093485 -1.999227 11 6 0 1.642104 -1.798900 -0.900373 12 1 0 2.596478 -2.043913 -0.454194 13 6 0 2.377874 0.188684 1.209912 14 1 0 2.648978 0.915721 1.963139 15 1 0 1.380841 -2.499606 -1.682115 16 1 0 3.100956 -0.615009 1.142866 17 16 0 -1.563555 -0.417893 0.351915 18 8 0 -1.395938 -1.729294 0.882671 19 8 0 -0.894211 0.838872 1.102122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3297251 1.1417187 0.9853613 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 353.3921200192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999071 0.015607 0.015068 0.037242 Ang= 4.94 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) = -0.238986869344E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9993 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 0.007556966 -0.009523489 0.002415241 2 6 -0.008790740 -0.008955242 0.000588468 3 6 0.007788354 0.005619291 -0.002513016 4 6 -0.019408557 -0.019476235 -0.006029453 5 6 -0.001049808 0.005450125 -0.001239528 6 6 0.001332382 0.006447197 -0.019927574 7 1 0.000432005 0.003391565 0.000596744 8 1 -0.000155909 0.002649843 0.001642509 9 1 0.000894476 -0.000677397 0.002751462 10 1 0.000941675 -0.000947923 -0.000663498 11 6 0.000186626 -0.005820764 0.009207617 12 1 0.001234480 -0.000665847 -0.003566108 13 6 0.018764605 0.023637529 0.010048723 14 1 0.000996414 0.000182710 -0.001696515 15 1 0.000787098 -0.000950941 -0.003912792 16 1 -0.000492000 0.001193985 -0.001211751 17 16 -0.023061232 -0.019920622 0.022862950 18 8 -0.006891148 0.019917090 -0.010495563 19 8 0.018934315 -0.001550876 0.001142086 ------------------------------------------------------------------- Cartesian Forces: Max 0.023637529 RMS 0.009592585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032192602 RMS 0.005154405 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.43D-03 DEPred=-4.50D-03 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 3.9647D+00 1.0968D+00 Trust test= 9.83D-01 RLast= 3.66D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00252 0.00357 0.01521 Eigenvalues --- 0.01682 0.01869 0.02163 0.02176 0.02760 Eigenvalues --- 0.02904 0.04038 0.05661 0.05719 0.06456 Eigenvalues --- 0.08073 0.08991 0.11111 0.11590 0.14179 Eigenvalues --- 0.15449 0.15799 0.15997 0.16000 0.16039 Eigenvalues --- 0.16164 0.16560 0.19006 0.21195 0.22884 Eigenvalues --- 0.23903 0.24915 0.24979 0.33637 0.33721 Eigenvalues --- 0.33748 0.33794 0.37075 0.37186 0.37230 Eigenvalues --- 0.37230 0.38500 0.39650 0.42376 0.45611 Eigenvalues --- 0.47380 0.53171 0.65330 0.71048 0.74413 Eigenvalues --- 0.82819 RFO step: Lambda=-1.15558065D-02 EMin= 2.36833111D-03 Quartic linear search produced a step of 0.11499. Iteration 1 RMS(Cart)= 0.04836713 RMS(Int)= 0.00394041 Iteration 2 RMS(Cart)= 0.00329444 RMS(Int)= 0.00282925 Iteration 3 RMS(Cart)= 0.00000895 RMS(Int)= 0.00282923 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00282923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55782 -0.00400 -0.00207 -0.01283 -0.01460 2.54322 R2 2.76668 0.00776 0.00330 0.05396 0.05727 2.82394 R3 2.06040 -0.00248 -0.00074 -0.01321 -0.01396 2.04645 R4 2.81381 0.00793 0.00400 0.06003 0.06427 2.87808 R5 2.04546 -0.00136 -0.00064 -0.00803 -0.00867 2.03678 R6 2.87256 0.00420 0.00106 0.01143 0.01244 2.88500 R7 2.09372 0.00069 0.00155 0.01851 0.02006 2.11378 R8 2.76828 0.00263 -0.00761 -0.02318 -0.03100 2.73728 R9 2.81629 0.00140 -0.00037 -0.01187 -0.01228 2.80401 R10 2.47946 0.03219 -0.00509 0.02201 0.01693 2.49638 R11 2.83230 0.00093 0.00124 0.01198 0.01324 2.84555 R12 2.53227 -0.00685 0.00483 0.01482 0.01964 2.55192 R13 2.07610 -0.00092 -0.00006 -0.00306 -0.00312 2.07299 R14 3.80135 -0.01739 -0.00839 -0.13770 -0.14606 3.65529 R15 2.04400 -0.00103 -0.00015 -0.00692 -0.00708 2.03692 R16 2.04437 -0.00110 -0.00013 -0.00674 -0.00688 2.03750 R17 2.04355 0.00108 -0.00049 -0.00556 -0.00606 2.03750 R18 2.04690 0.00097 -0.00051 -0.00628 -0.00678 2.04012 R19 2.69216 0.02348 0.00139 0.05765 0.05904 2.75120 R20 3.04140 0.02112 0.00253 0.05534 0.05762 3.09901 A1 2.04167 0.00081 -0.00072 -0.00773 -0.00880 2.03288 A2 2.15089 0.00077 0.00051 0.01445 0.01324 2.16413 A3 2.08844 -0.00147 0.00081 -0.00155 -0.00244 2.08600 A4 2.00502 0.00084 -0.00053 0.00090 0.00020 2.00521 A5 2.17893 0.00015 0.00037 0.00684 0.00531 2.18425 A6 2.09137 -0.00072 0.00108 0.00245 0.00164 2.09300 A7 1.93675 -0.00055 -0.00433 -0.03161 -0.03689 1.89987 A8 2.03313 -0.00022 -0.00121 -0.02134 -0.02446 2.00867 A9 1.84514 -0.00245 0.00199 -0.01554 -0.01273 1.83241 A10 1.99717 0.00009 -0.00184 -0.01500 -0.01960 1.97757 A11 1.85748 0.00096 0.00330 0.02209 0.02487 1.88235 A12 1.76997 0.00234 0.00450 0.07807 0.08265 1.85261 A13 1.96570 -0.00160 -0.00050 -0.00308 -0.00389 1.96181 A14 2.13207 0.00004 0.00027 -0.00101 -0.00099 2.13108 A15 2.18312 0.00164 0.00045 0.00655 0.00676 2.18988 A16 1.96121 0.00295 -0.00039 0.01210 0.01144 1.97265 A17 2.16100 0.00117 0.00056 0.00744 0.00768 2.16867 A18 2.15993 -0.00409 0.00012 -0.01789 -0.01808 2.14185 A19 1.96053 -0.00209 -0.00308 -0.02733 -0.03097 1.92956 A20 2.03203 0.00026 0.00002 -0.00287 -0.00310 2.02893 A21 1.80665 0.00167 0.00270 0.01404 0.01730 1.82395 A22 1.98764 0.00070 -0.00029 0.00340 0.00292 1.99056 A23 1.73417 0.00279 0.00333 0.04092 0.04469 1.77887 A24 1.90722 -0.00294 -0.00169 -0.01968 -0.02163 1.88559 A25 2.16880 -0.00097 -0.00005 0.00075 -0.01502 2.15378 A26 2.16491 -0.00102 -0.00013 0.00072 -0.01513 2.14978 A27 1.94383 0.00248 -0.00039 0.03252 0.01607 1.95990 A28 2.16730 -0.00011 -0.00060 -0.00934 -0.01381 2.15348 A29 2.15976 0.00011 -0.00015 -0.00327 -0.00729 2.15247 A30 1.95476 0.00012 0.00060 0.02085 0.01756 1.97232 A31 1.83412 -0.00082 -0.00092 -0.02577 -0.02706 1.80706 A32 1.67264 0.00153 -0.00106 0.00029 -0.00112 1.67152 A33 2.09003 -0.00178 0.00037 -0.01958 -0.01937 2.07066 A34 2.08456 -0.00479 0.00163 0.00969 0.01093 2.09548 D1 -0.05846 0.00094 -0.00116 -0.00332 -0.00438 -0.06284 D2 -3.06466 -0.00125 -0.00770 -0.09063 -0.09855 3.11998 D3 3.01183 0.00269 0.00571 0.08095 0.08734 3.09917 D4 0.00563 0.00050 -0.00083 -0.00636 -0.00683 -0.00120 D5 -0.82843 0.00017 -0.00392 -0.01830 -0.02202 -0.85045 D6 3.11845 0.00108 -0.00003 0.00911 0.00900 3.12744 D7 1.02570 0.00342 0.00016 0.02534 0.02555 1.05125 D8 2.38179 -0.00160 -0.01051 -0.10010 -0.11009 2.27170 D9 0.04548 -0.00069 -0.00661 -0.07269 -0.07908 -0.03360 D10 -2.04726 0.00165 -0.00643 -0.05646 -0.06253 -2.10979 D11 0.89338 -0.00070 0.00630 0.03307 0.03904 0.93242 D12 -3.06327 -0.00137 -0.00282 -0.04370 -0.04603 -3.10930 D13 -1.11356 -0.00020 0.00336 0.03113 0.03428 -1.07929 D14 -2.37626 0.00144 0.01241 0.11603 0.12820 -2.24806 D15 -0.04973 0.00077 0.00330 0.03925 0.04313 -0.00660 D16 1.89998 0.00194 0.00947 0.11408 0.12343 2.02341 D17 -0.82447 0.00108 -0.00637 -0.03626 -0.04234 -0.86681 D18 2.38651 -0.00015 -0.00922 -0.07373 -0.08245 2.30406 D19 3.11434 0.00188 0.00223 0.04173 0.04327 -3.12558 D20 0.04213 0.00065 -0.00062 0.00426 0.00316 0.04529 D21 1.17477 -0.00156 -0.00424 -0.05811 -0.06242 1.11235 D22 -1.89744 -0.00279 -0.00709 -0.09559 -0.10253 -1.99997 D23 1.11641 -0.00104 -0.00133 -0.01870 -0.01987 1.09654 D24 -0.94428 0.00032 0.00113 0.01453 0.01699 -0.92729 D25 -3.03795 -0.00124 0.00004 -0.01326 -0.01399 -3.05194 D26 -0.01868 -0.00073 0.00187 0.01262 0.01477 -0.00391 D27 -3.11267 -0.00135 -0.00271 -0.02438 -0.02727 -3.13995 D28 3.05113 0.00045 0.00480 0.05102 0.05610 3.10723 D29 -0.04287 -0.00016 0.00023 0.01402 0.01406 -0.02880 D30 -0.07408 0.00201 -0.00305 0.11128 0.10809 0.03401 D31 3.12825 -0.00064 0.00529 -0.07199 -0.06651 3.06174 D32 -3.13739 0.00077 -0.00621 0.06945 0.06304 -3.07435 D33 0.06494 -0.00188 0.00213 -0.11383 -0.11155 -0.04662 D34 0.83719 0.00002 0.00350 0.01948 0.02302 0.86022 D35 -3.08845 -0.00103 -0.00011 -0.00971 -0.00966 -3.09811 D36 -1.06328 -0.00257 -0.00029 -0.00780 -0.00760 -1.07088 D37 -2.35196 0.00080 0.00809 0.05726 0.06513 -2.28683 D38 0.00558 -0.00025 0.00448 0.02806 0.03244 0.03802 D39 2.03074 -0.00179 0.00430 0.02998 0.03451 2.06526 D40 -0.07802 0.00311 -0.00604 0.20515 0.19761 0.11959 D41 -3.09577 -0.00246 0.01288 -0.16894 -0.15482 3.03260 D42 3.11652 0.00222 -0.01110 0.16309 0.15074 -3.01593 D43 0.09877 -0.00336 0.00782 -0.21101 -0.20169 -0.10292 D44 -3.01860 0.00105 0.00034 0.00966 0.00959 -3.00901 D45 -0.87242 -0.00052 0.00003 -0.01897 -0.01912 -0.89154 D46 -0.99704 0.00028 -0.00109 -0.00122 -0.00189 -0.99893 D47 1.14914 -0.00128 -0.00140 -0.02985 -0.03061 1.11853 D48 1.08855 0.00132 -0.00040 0.01526 0.01478 1.10333 D49 -3.04845 -0.00024 -0.00071 -0.01336 -0.01394 -3.06238 D50 -0.14419 0.00000 0.00016 0.00878 0.00927 -0.13492 D51 1.79464 -0.00057 -0.00151 -0.02837 -0.02958 1.76505 Item Value Threshold Converged? Maximum Force 0.032193 0.000450 NO RMS Force 0.005154 0.000300 NO Maximum Displacement 0.174504 0.001800 NO RMS Displacement 0.048576 0.001200 NO Predicted change in Energy=-7.740773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513158 4.957002 1.996878 2 6 0 -0.167375 4.964055 1.991463 3 6 0 0.464489 6.064954 1.149834 4 6 0 -0.114142 7.409997 1.582021 5 6 0 -1.596764 7.395495 1.639829 6 6 0 -2.188166 6.065093 1.255508 7 1 0 -2.112718 4.218076 2.513850 8 1 0 0.458919 4.245716 2.494890 9 1 0 1.582516 6.054198 1.116867 10 1 0 -3.285000 6.048039 1.250737 11 6 0 -2.354181 8.456743 1.991533 12 1 0 -1.952517 9.442760 2.159724 13 6 0 0.652602 8.456088 1.832842 14 1 0 1.725103 8.445639 1.722651 15 1 0 -3.430864 8.457941 1.934434 16 1 0 0.262329 9.434343 2.069922 17 16 0 -1.578207 5.868918 -0.569587 18 8 0 -2.094860 7.058371 -1.231277 19 8 0 0.019048 5.804221 -0.203594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345812 0.000000 3 C 2.419944 1.523014 0.000000 4 C 2.854214 2.480547 1.526676 0.000000 5 C 2.465912 2.842305 2.501838 1.483819 0.000000 6 C 1.494366 2.416094 2.654759 2.493382 1.505799 7 H 1.082933 2.147960 3.451593 3.879558 3.335583 8 H 2.154770 1.077819 2.262484 3.342814 3.857210 9 H 3.400214 2.239520 1.118565 2.221083 3.490042 10 H 2.210546 3.382792 3.750884 3.466845 2.194805 11 C 3.599380 4.120800 3.791307 2.506222 1.350416 12 H 4.510164 4.824297 4.274501 2.800979 2.141995 13 C 4.118377 3.590519 2.493874 1.321028 2.494346 14 H 4.767822 3.971797 2.754075 2.115457 3.484891 15 H 3.992252 4.781302 4.638507 3.496144 2.139978 16 H 4.817081 4.491579 3.498601 2.116071 2.792509 17 S 2.724438 3.060752 2.677208 3.024537 2.685573 18 O 3.895525 4.299699 3.634120 3.458544 2.933429 19 O 2.812029 2.357734 1.448505 2.405135 2.922535 6 7 8 9 10 6 C 0.000000 7 H 2.236199 0.000000 8 H 3.442857 2.571856 0.000000 9 H 3.773246 4.356336 2.536143 0.000000 10 H 1.096976 2.513655 4.337421 4.869361 0.000000 11 C 2.507845 4.277548 5.089170 4.694129 2.686458 12 H 3.504536 5.239121 5.739044 5.006632 3.758443 13 C 3.757678 5.106028 4.266504 2.673282 4.652124 14 H 4.604227 5.764301 4.454092 2.471093 5.574255 15 H 2.780461 4.477688 5.760848 5.619642 2.509252 16 H 4.245003 5.748684 5.209712 3.751879 4.972088 17 S 1.934297 3.538158 4.021901 3.587287 2.501761 18 O 2.679441 4.700379 5.321385 4.477191 2.932166 19 O 2.658727 3.800629 3.147100 2.061683 3.618184 11 12 13 14 15 11 C 0.000000 12 H 1.077892 0.000000 13 C 3.010968 2.804820 0.000000 14 H 4.088151 3.835384 1.078197 0.000000 15 H 1.078196 1.790568 4.084730 5.160329 0.000000 16 H 2.794274 2.216681 1.079585 1.799401 3.822484 17 S 3.722675 4.512382 4.176317 4.775532 4.050370 18 O 3.522669 4.147826 4.346377 5.024175 3.710179 19 O 4.181707 4.765638 3.403067 3.687565 4.849256 16 17 18 19 16 H 0.000000 17 S 4.802795 0.000000 18 O 4.701011 1.455871 0.000000 19 O 4.290204 1.639927 2.664138 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 -0.371870 1.051570 -1.678915 2 6 0 0.132241 1.954186 -0.817308 3 6 0 0.463698 1.405893 0.564388 4 6 0 1.375527 0.191514 0.407576 5 6 0 0.851940 -0.785162 -0.579177 6 6 0 -0.455456 -0.359059 -1.192839 7 1 0 -0.693209 1.289029 -2.685444 8 1 0 0.272847 3.001839 -1.027896 9 1 0 0.852526 2.160105 1.293199 10 1 0 -0.879645 -1.089180 -1.893085 11 6 0 1.466229 -1.943814 -0.901354 12 1 0 2.340640 -2.313731 -0.391042 13 6 0 2.480816 0.047309 1.116558 14 1 0 2.799279 0.751122 1.868714 15 1 0 1.024559 -2.686151 -1.546622 16 1 0 3.101889 -0.834717 1.074118 17 16 0 -1.613030 -0.270567 0.354319 18 8 0 -1.532011 -1.610595 0.917633 19 8 0 -0.801633 0.945112 1.098040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3438079 1.1325410 0.9682537 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8955748494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998909 0.011666 -0.008876 0.044344 Ang= 5.35 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) = -0.278482258739E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9992 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 -0.000153889 0.005027550 -0.000940491 2 6 -0.000117589 0.004837454 -0.004045781 3 6 -0.001707386 -0.003772588 0.010782953 4 6 -0.010757792 -0.014400931 -0.003423714 5 6 -0.011572582 0.012311889 0.008512730 6 6 0.008224748 -0.004627049 -0.007716123 7 1 -0.001538552 0.000579778 -0.000781625 8 1 0.001501525 0.000501235 -0.000673418 9 1 -0.006998338 -0.002278378 -0.003355180 10 1 -0.001171824 -0.000964772 0.002726418 11 6 0.008836270 -0.011165592 -0.018971812 12 1 0.001408988 -0.000735746 0.005305757 13 6 0.009037255 0.013656173 -0.003848506 14 1 0.002648803 0.000126831 0.002482309 15 1 -0.000839423 -0.002176632 0.004780270 16 1 -0.000107820 0.001497937 0.003583387 17 16 -0.019850930 0.001479739 0.009075449 18 8 0.003522091 -0.000689215 -0.000578678 19 8 0.019636444 0.000792317 -0.002913947 ------------------------------------------------------------------- Cartesian Forces: Max 0.019850930 RMS 0.007183902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019241776 RMS 0.003597099 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.95D-03 DEPred=-7.74D-03 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 3.9647D+00 1.7338D+00 Trust test= 5.10D-01 RLast= 5.78D-01 DXMaxT set to 2.36D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00296 0.01057 0.01568 Eigenvalues --- 0.01685 0.02040 0.02156 0.02191 0.02774 Eigenvalues --- 0.02905 0.04177 0.05725 0.05987 0.06540 Eigenvalues --- 0.07879 0.08604 0.10538 0.11668 0.13739 Eigenvalues --- 0.15277 0.15967 0.15997 0.16000 0.16036 Eigenvalues --- 0.16116 0.16659 0.18668 0.19395 0.21896 Eigenvalues --- 0.23192 0.24972 0.25050 0.33697 0.33738 Eigenvalues --- 0.33749 0.33968 0.37097 0.37159 0.37230 Eigenvalues --- 0.37230 0.38494 0.39751 0.42225 0.44396 Eigenvalues --- 0.46268 0.51813 0.55183 0.66928 0.74268 Eigenvalues --- 0.84811 RFO step: Lambda=-1.07055579D-02 EMin= 2.36856427D-03 Quartic linear search produced a step of -0.24385. Iteration 1 RMS(Cart)= 0.06209631 RMS(Int)= 0.01091035 Iteration 2 RMS(Cart)= 0.01068198 RMS(Int)= 0.00465019 Iteration 3 RMS(Cart)= 0.00028531 RMS(Int)= 0.00464055 Iteration 4 RMS(Cart)= 0.00000434 RMS(Int)= 0.00464055 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00464055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54322 -0.00016 0.00356 -0.01347 -0.00988 2.53334 R2 2.82394 -0.00632 -0.01396 0.04438 0.03038 2.85432 R3 2.04645 0.00008 0.00340 -0.01530 -0.01190 2.03455 R4 2.87808 -0.00662 -0.01567 0.04901 0.03341 2.91149 R5 2.03678 0.00022 0.00212 -0.00782 -0.00570 2.03108 R6 2.88500 0.00008 -0.00303 0.01275 0.00969 2.89469 R7 2.11378 -0.00687 -0.00489 0.00089 -0.00400 2.10978 R8 2.73728 -0.00033 0.00756 0.01310 0.02080 2.75808 R9 2.80401 0.00052 0.00299 -0.01118 -0.00808 2.79594 R10 2.49638 0.01924 -0.00413 0.12999 0.12587 2.62225 R11 2.84555 -0.00207 -0.00323 0.00546 0.00233 2.84788 R12 2.55192 -0.01865 -0.00479 -0.05913 -0.06392 2.48800 R13 2.07299 0.00117 0.00076 -0.00196 -0.00120 2.07178 R14 3.65529 -0.00839 0.03562 -0.16493 -0.12955 3.52575 R15 2.03692 0.00068 0.00173 -0.00705 -0.00533 2.03159 R16 2.03750 0.00058 0.00168 -0.00716 -0.00549 2.03201 R17 2.03750 0.00238 0.00148 0.00108 0.00256 2.04005 R18 2.04012 0.00218 0.00165 -0.00027 0.00138 2.04150 R19 2.75120 -0.00155 -0.01440 0.07229 0.05790 2.80909 R20 3.09901 0.01224 -0.01405 0.07863 0.06448 3.16350 A1 2.03288 0.00044 0.00215 -0.00773 -0.00551 2.02737 A2 2.16413 0.00160 -0.00323 0.02463 0.02163 2.18577 A3 2.08600 -0.00204 0.00059 -0.01778 -0.01694 2.06906 A4 2.00521 0.00135 -0.00005 0.00343 0.00344 2.00865 A5 2.18425 0.00106 -0.00130 0.01298 0.01174 2.19599 A6 2.09300 -0.00240 -0.00040 -0.01412 -0.01446 2.07855 A7 1.89987 -0.00093 0.00899 -0.01455 -0.00557 1.89429 A8 2.00867 0.00027 0.00596 -0.02702 -0.02058 1.98809 A9 1.83241 0.00087 0.00310 -0.02281 -0.01949 1.81292 A10 1.97757 0.00143 0.00478 -0.00021 0.00492 1.98249 A11 1.88235 0.00207 -0.00606 0.01596 0.00981 1.89217 A12 1.85261 -0.00365 -0.02015 0.05208 0.03147 1.88409 A13 1.96181 -0.00070 0.00095 -0.00873 -0.00781 1.95400 A14 2.13108 -0.00011 0.00024 -0.00193 -0.00183 2.12926 A15 2.18988 0.00084 -0.00165 0.01183 0.01004 2.19992 A16 1.97265 0.00035 -0.00279 0.01618 0.01361 1.98626 A17 2.16867 0.00110 -0.00187 0.01375 0.01179 2.18046 A18 2.14185 -0.00145 0.00441 -0.02978 -0.02546 2.11639 A19 1.92956 -0.00073 0.00755 -0.02183 -0.01440 1.91516 A20 2.02893 -0.00041 0.00076 -0.01698 -0.01623 2.01270 A21 1.82395 0.00081 -0.00422 0.01356 0.00917 1.83312 A22 1.99056 -0.00047 -0.00071 0.00171 0.00065 1.99121 A23 1.77887 0.00111 -0.01090 0.04102 0.03016 1.80903 A24 1.88559 0.00008 0.00527 -0.00720 -0.00191 1.88367 A25 2.15378 0.00017 0.00366 0.00617 -0.01545 2.13833 A26 2.14978 0.00029 0.00369 0.00690 -0.01469 2.13508 A27 1.95990 0.00108 -0.00392 0.05534 0.02545 1.98536 A28 2.15348 0.00095 0.00337 -0.00151 -0.00776 2.14572 A29 2.15247 0.00048 0.00178 0.00185 -0.00599 2.14648 A30 1.97232 -0.00100 -0.00428 0.02096 0.00694 1.97926 A31 1.80706 0.00209 0.00660 -0.01289 -0.00610 1.80096 A32 1.67152 0.00202 0.00027 0.01364 0.01361 1.68513 A33 2.07066 -0.00219 0.00472 -0.04470 -0.03979 2.03087 A34 2.09548 -0.00642 -0.00266 -0.01904 -0.02143 2.07405 D1 -0.06284 0.00020 0.00107 0.01301 0.01412 -0.04872 D2 3.11998 -0.00006 0.02403 -0.05166 -0.02802 3.09196 D3 3.09917 0.00033 -0.02130 0.06342 0.04246 -3.14156 D4 -0.00120 0.00007 0.00167 -0.00124 0.00032 -0.00088 D5 -0.85045 -0.00065 0.00537 -0.01949 -0.01411 -0.86455 D6 3.12744 0.00117 -0.00219 0.01605 0.01366 3.14110 D7 1.05125 0.00072 -0.00623 0.02513 0.01886 1.07011 D8 2.27170 -0.00073 0.02685 -0.06700 -0.03999 2.23171 D9 -0.03360 0.00109 0.01928 -0.03146 -0.01222 -0.04582 D10 -2.10979 0.00064 0.01525 -0.02239 -0.00703 -2.11682 D11 0.93242 -0.00012 -0.00952 0.00794 -0.00148 0.93094 D12 -3.10930 0.00125 0.01122 -0.02681 -0.01570 -3.12500 D13 -1.07929 -0.00251 -0.00836 0.00771 -0.00059 -1.07988 D14 -2.24806 0.00022 -0.03126 0.06961 0.03826 -2.20981 D15 -0.00660 0.00158 -0.01052 0.03486 0.02404 0.01744 D16 2.02341 -0.00218 -0.03010 0.06938 0.03915 2.06256 D17 -0.86681 0.00070 0.01032 -0.01226 -0.00217 -0.86898 D18 2.30406 -0.00038 0.02011 -0.05400 -0.03401 2.27005 D19 -3.12558 -0.00002 -0.01055 0.03656 0.02616 -3.09941 D20 0.04529 -0.00110 -0.00077 -0.00518 -0.00567 0.03962 D21 1.11235 0.00231 0.01522 -0.03801 -0.02274 1.08961 D22 -1.99997 0.00123 0.02500 -0.07975 -0.05457 -2.05455 D23 1.09654 -0.00051 0.00485 -0.01451 -0.00961 1.08693 D24 -0.92729 -0.00080 -0.00414 0.00603 0.00189 -0.92540 D25 -3.05194 -0.00157 0.00341 -0.03137 -0.02804 -3.07998 D26 -0.00391 -0.00020 -0.00360 0.00021 -0.00331 -0.00722 D27 -3.13995 -0.00097 0.00665 -0.02814 -0.02161 3.12162 D28 3.10723 0.00091 -0.01368 0.04334 0.02982 3.13706 D29 -0.02880 0.00014 -0.00343 0.01498 0.01152 -0.01728 D30 0.03401 -0.00163 -0.02636 -0.08500 -0.11063 -0.07662 D31 3.06174 0.00331 0.01622 0.16241 0.17806 -3.04338 D32 -3.07435 -0.00283 -0.01537 -0.13199 -0.14680 3.06204 D33 -0.04662 0.00211 0.02720 0.11542 0.14189 0.09527 D34 0.86022 0.00000 -0.00561 0.01942 0.01375 0.87397 D35 -3.09811 -0.00173 0.00236 -0.02448 -0.02213 -3.12024 D36 -1.07088 -0.00118 0.00185 -0.00758 -0.00561 -1.07649 D37 -2.28683 0.00077 -0.01588 0.04743 0.03143 -2.25540 D38 0.03802 -0.00096 -0.00791 0.00354 -0.00445 0.03358 D39 2.06526 -0.00041 -0.00842 0.02043 0.01208 2.07733 D40 0.11959 -0.00414 -0.04819 -0.19008 -0.23578 -0.11619 D41 3.03260 0.00483 0.03775 0.20798 0.24322 -3.00737 D42 -3.01593 -0.00499 -0.03676 -0.22126 -0.25550 3.01176 D43 -0.10292 0.00398 0.04918 0.17681 0.22350 0.12058 D44 -3.00901 0.00184 -0.00234 0.02417 0.02184 -2.98717 D45 -0.89154 0.00075 0.00466 -0.02203 -0.01739 -0.90893 D46 -0.99893 0.00176 0.00046 0.02093 0.02144 -0.97750 D47 1.11853 0.00067 0.00746 -0.02527 -0.01779 1.10074 D48 1.10333 0.00181 -0.00360 0.04032 0.03681 1.14014 D49 -3.06238 0.00073 0.00340 -0.00588 -0.00242 -3.06481 D50 -0.13492 -0.00008 -0.00226 0.01133 0.00911 -0.12580 D51 1.76505 0.00297 0.00721 -0.00860 -0.00151 1.76354 Item Value Threshold Converged? Maximum Force 0.019242 0.000450 NO RMS Force 0.003597 0.000300 NO Maximum Displacement 0.216281 0.001800 NO RMS Displacement 0.067126 0.001200 NO Predicted change in Energy=-7.890395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524654 4.984300 1.996302 2 6 0 -0.184073 4.985830 1.993776 3 6 0 0.466285 6.072061 1.115783 4 6 0 -0.113423 7.432552 1.515065 5 6 0 -1.592149 7.412161 1.559886 6 6 0 -2.193322 6.078435 1.198062 7 1 0 -2.143980 4.299508 2.550057 8 1 0 0.446762 4.309079 2.540819 9 1 0 1.582403 6.044884 1.114894 10 1 0 -3.289509 6.063912 1.209219 11 6 0 -2.350436 8.435418 1.893592 12 1 0 -1.944335 9.358235 2.266786 13 6 0 0.697004 8.523633 1.794850 14 1 0 1.774711 8.464271 1.816112 15 1 0 -3.413124 8.343491 2.029607 16 1 0 0.311690 9.463541 2.162529 17 16 0 -1.633255 5.805588 -0.560597 18 8 0 -2.127046 7.017519 -1.265651 19 8 0 0.007506 5.753231 -0.232566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340584 0.000000 3 C 2.433594 1.540693 0.000000 4 C 2.866549 2.494114 1.531804 0.000000 5 C 2.467696 2.838665 2.496046 1.479546 0.000000 6 C 1.510442 2.421575 2.660887 2.502020 1.507033 7 H 1.076638 2.149819 3.465916 3.874318 3.312638 8 H 2.153812 1.074803 2.266983 3.334975 3.840378 9 H 3.399342 2.239301 1.116449 2.227461 3.485003 10 H 2.213544 3.379574 3.756965 3.471922 2.195854 11 C 3.550025 4.074655 3.758239 2.480575 1.316592 12 H 4.402340 4.721332 4.234954 2.761445 2.100225 13 C 4.183686 3.651290 2.554324 1.387634 2.555543 14 H 4.798800 3.995992 2.815157 2.172584 3.536712 15 H 3.853775 4.658533 4.587404 3.461588 2.098562 16 H 4.843902 4.508231 3.552705 2.173671 2.862855 17 S 2.687758 3.049090 2.699875 3.043892 2.660679 18 O 3.890655 4.304273 3.645612 3.458225 2.902675 19 O 2.811872 2.362669 1.459512 2.426717 2.919560 6 7 8 9 10 6 C 0.000000 7 H 2.234929 0.000000 8 H 3.450168 2.590776 0.000000 9 H 3.776790 4.357977 2.517134 0.000000 10 H 1.096340 2.494636 4.337317 4.872862 0.000000 11 C 2.462481 4.192770 5.026916 4.667788 2.640883 12 H 3.458504 5.070584 5.593426 4.974237 3.712210 13 C 3.832640 5.146335 4.287372 2.718542 4.720750 14 H 4.671133 5.765420 4.422021 2.526287 5.637053 15 H 2.703675 4.270292 5.606829 5.574547 2.425860 16 H 4.320211 5.731294 5.170089 3.794662 5.043304 17 S 1.865744 3.493606 4.023032 3.633867 2.437654 18 O 2.637452 4.684816 5.333793 4.513649 2.895801 19 O 2.645014 3.805942 3.157559 2.093086 3.611866 11 12 13 14 15 11 C 0.000000 12 H 1.075073 0.000000 13 C 3.050315 2.809975 0.000000 14 H 4.125975 3.851439 1.079550 0.000000 15 H 1.075293 1.800916 4.120766 5.193630 0.000000 16 H 2.866405 2.260887 1.080315 1.805263 3.891840 17 S 3.667887 4.551062 4.285558 4.932705 4.039559 18 O 3.470038 4.241515 4.428353 5.178230 3.777687 19 O 4.156269 4.801302 3.501564 3.830122 4.850524 16 17 18 19 16 H 0.000000 17 S 4.957706 0.000000 18 O 4.866506 1.486509 0.000000 19 O 4.426670 1.674050 2.687379 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 -0.362838 1.020508 -1.682408 2 6 0 0.208292 1.915808 -0.864230 3 6 0 0.550738 1.389696 0.542779 4 6 0 1.393944 0.119339 0.395743 5 6 0 0.780962 -0.845897 -0.543208 6 6 0 -0.524637 -0.376634 -1.131726 7 1 0 -0.667863 1.212189 -2.696986 8 1 0 0.436937 2.936760 -1.110356 9 1 0 1.009873 2.155595 1.212893 10 1 0 -0.993543 -1.097322 -1.811944 11 6 0 1.300153 -2.009822 -0.873560 12 1 0 2.282004 -2.314761 -0.559291 13 6 0 2.587030 -0.054849 1.082572 14 1 0 3.025251 0.713004 1.702082 15 1 0 0.882843 -2.626242 -1.649533 16 1 0 3.237865 -0.902635 0.925243 17 16 0 -1.634441 -0.184894 0.355746 18 8 0 -1.587756 -1.528873 0.989188 19 8 0 -0.745266 1.020477 1.103337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568555 1.1162549 0.9585478 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.2396492218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999590 0.009940 -0.012371 0.023830 Ang= 3.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218761580203E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9994 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 -0.004259137 0.011450740 -0.003812448 2 6 0.005533057 0.013001416 -0.005720988 3 6 -0.011740502 -0.004551636 0.007339476 4 6 0.037965140 0.038915349 0.006144140 5 6 0.016012079 -0.016006775 -0.006821609 6 6 0.010024878 -0.013565657 0.002940370 7 1 -0.002155010 -0.002275364 0.000126392 8 1 0.001874960 -0.001414945 -0.000730853 9 1 -0.007759407 -0.001637013 -0.006360998 10 1 -0.003770134 -0.000215011 0.004200924 11 6 -0.011644797 0.013472087 0.023977545 12 1 -0.000832515 0.007416265 -0.004975301 13 6 -0.035642513 -0.052450492 -0.000125908 14 1 -0.001930663 -0.000204021 -0.004879164 15 1 -0.005283835 0.004516438 -0.005401637 16 1 -0.001257161 -0.000672263 -0.005517954 17 16 -0.012138093 0.019689240 -0.013358633 18 8 0.011392700 -0.020027034 0.008822307 19 8 0.015610954 0.004558675 0.004154338 ------------------------------------------------------------------- Cartesian Forces: Max 0.052450492 RMS 0.014105458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066730236 RMS 0.008443291 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 5.97D-03 DEPred=-7.89D-03 R=-7.57D-01 Trust test=-7.57D-01 RLast= 6.28D-01 DXMaxT set to 1.18D+00 ITU= -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67387. Iteration 1 RMS(Cart)= 0.04543174 RMS(Int)= 0.00353857 Iteration 2 RMS(Cart)= 0.00346640 RMS(Int)= 0.00115498 Iteration 3 RMS(Cart)= 0.00001707 RMS(Int)= 0.00115488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53334 0.00190 0.00666 0.00000 0.00663 2.53997 R2 2.85432 -0.01129 -0.02047 0.00000 -0.02046 2.83386 R3 2.03455 0.00275 0.00802 0.00000 0.00802 2.04257 R4 2.91149 -0.01342 -0.02251 0.00000 -0.02254 2.88895 R5 2.03108 0.00162 0.00384 0.00000 0.00384 2.03492 R6 2.89469 -0.00925 -0.00653 0.00000 -0.00652 2.88817 R7 2.10978 -0.00771 0.00269 0.00000 0.00269 2.11248 R8 2.75808 -0.00955 -0.01402 0.00000 -0.01404 2.74404 R9 2.79594 -0.00255 0.00544 0.00000 0.00542 2.80136 R10 2.62225 -0.06673 -0.08482 0.00000 -0.08482 2.53743 R11 2.84788 0.00296 -0.00157 0.00000 -0.00160 2.84628 R12 2.48800 0.03342 0.04307 0.00000 0.04307 2.53107 R13 2.07178 0.00382 0.00081 0.00000 0.00081 2.07259 R14 3.52575 0.00602 0.08730 0.00000 0.08735 3.61309 R15 2.03159 0.00432 0.00359 0.00000 0.00359 2.03518 R16 2.03201 0.00415 0.00370 0.00000 0.00370 2.03571 R17 2.04005 -0.00201 -0.00172 0.00000 -0.00172 2.03833 R18 2.04150 -0.00201 -0.00093 0.00000 -0.00093 2.04057 R19 2.80909 -0.02430 -0.03901 0.00000 -0.03901 2.77008 R20 3.16350 0.00306 -0.04345 0.00000 -0.04342 3.12007 A1 2.02737 -0.00046 0.00371 0.00000 0.00371 2.03108 A2 2.18577 0.00096 -0.01458 0.00000 -0.01454 2.17123 A3 2.06906 -0.00047 0.01142 0.00000 0.01145 2.08051 A4 2.00865 0.00114 -0.00232 0.00000 -0.00232 2.00633 A5 2.19599 0.00059 -0.00791 0.00000 -0.00783 2.18816 A6 2.07855 -0.00173 0.00974 0.00000 0.00983 2.08837 A7 1.89429 -0.00222 0.00375 0.00000 0.00380 1.89810 A8 1.98809 0.00102 0.01387 0.00000 0.01386 2.00195 A9 1.81292 0.00388 0.01313 0.00000 0.01305 1.82597 A10 1.98249 0.00159 -0.00332 0.00000 -0.00326 1.97923 A11 1.89217 0.00277 -0.00661 0.00000 -0.00657 1.88560 A12 1.88409 -0.00673 -0.02121 0.00000 -0.02112 1.86297 A13 1.95400 0.00567 0.00526 0.00000 0.00528 1.95928 A14 2.12926 -0.00271 0.00123 0.00000 0.00127 2.13053 A15 2.19992 -0.00296 -0.00677 0.00000 -0.00673 2.19320 A16 1.98626 -0.00651 -0.00917 0.00000 -0.00921 1.97705 A17 2.18046 0.00094 -0.00794 0.00000 -0.00791 2.17255 A18 2.11639 0.00558 0.01716 0.00000 0.01719 2.13358 A19 1.91516 -0.00025 0.00970 0.00000 0.00975 1.92491 A20 2.01270 -0.00054 0.01094 0.00000 0.01095 2.02365 A21 1.83312 -0.00043 -0.00618 0.00000 -0.00617 1.82695 A22 1.99121 -0.00124 -0.00044 0.00000 -0.00035 1.99086 A23 1.80903 0.00024 -0.02032 0.00000 -0.02035 1.78868 A24 1.88367 0.00248 0.00129 0.00000 0.00130 1.88497 A25 2.13833 0.00281 0.01041 0.00000 0.01682 2.15515 A26 2.13508 0.00353 0.00990 0.00000 0.01631 2.15140 A27 1.98536 -0.00369 -0.01715 0.00000 -0.01073 1.97463 A28 2.14572 -0.00053 0.00523 0.00000 0.00756 2.15328 A29 2.14648 -0.00078 0.00404 0.00000 0.00636 2.15285 A30 1.97926 0.00236 -0.00468 0.00000 -0.00235 1.97691 A31 1.80096 0.00467 0.00411 0.00000 0.00409 1.80505 A32 1.68513 -0.00078 -0.00917 0.00000 -0.00908 1.67605 A33 2.03087 -0.00197 0.02681 0.00000 0.02678 2.05765 A34 2.07405 -0.00247 0.01444 0.00000 0.01440 2.08846 D1 -0.04872 -0.00108 -0.00952 0.00000 -0.00953 -0.05825 D2 3.09196 0.00019 0.01888 0.00000 0.01898 3.11094 D3 -3.14156 -0.00184 -0.02861 0.00000 -0.02872 3.11290 D4 -0.00088 -0.00057 -0.00022 0.00000 -0.00021 -0.00109 D5 -0.86455 -0.00161 0.00951 0.00000 0.00949 -0.85506 D6 3.14110 0.00083 -0.00920 0.00000 -0.00916 3.13195 D7 1.07011 -0.00165 -0.01271 0.00000 -0.01270 1.05741 D8 2.23171 -0.00086 0.02695 0.00000 0.02688 2.25859 D9 -0.04582 0.00158 0.00824 0.00000 0.00823 -0.03759 D10 -2.11682 -0.00090 0.00474 0.00000 0.00469 -2.11213 D11 0.93094 0.00118 0.00100 0.00000 0.00099 0.93193 D12 -3.12500 0.00226 0.01058 0.00000 0.01058 -3.11442 D13 -1.07988 -0.00291 0.00040 0.00000 0.00040 -1.07948 D14 -2.20981 0.00001 -0.02578 0.00000 -0.02575 -2.23556 D15 0.01744 0.00108 -0.01620 0.00000 -0.01616 0.00128 D16 2.06256 -0.00409 -0.02638 0.00000 -0.02634 2.03622 D17 -0.86898 -0.00075 0.00146 0.00000 0.00150 -0.86748 D18 2.27005 -0.00057 0.02292 0.00000 0.02292 2.29297 D19 -3.09941 -0.00151 -0.01763 0.00000 -0.01763 -3.11704 D20 0.03962 -0.00133 0.00382 0.00000 0.00379 0.04340 D21 1.08961 0.00405 0.01532 0.00000 0.01532 1.10492 D22 -2.05455 0.00423 0.03678 0.00000 0.03673 -2.01782 D23 1.08693 -0.00008 0.00648 0.00000 0.00645 1.09338 D24 -0.92540 -0.00063 -0.00128 0.00000 -0.00135 -0.92675 D25 -3.07998 -0.00012 0.01889 0.00000 0.01895 -3.06103 D26 -0.00722 0.00006 0.00223 0.00000 0.00220 -0.00502 D27 3.12162 0.00092 0.01457 0.00000 0.01460 3.13622 D28 3.13706 -0.00013 -0.02010 0.00000 -0.02015 3.11691 D29 -0.01728 0.00073 -0.00776 0.00000 -0.00775 -0.02503 D30 -0.07662 0.00371 0.07455 0.00000 0.07455 -0.00207 D31 -3.04338 -0.00433 -0.11999 0.00000 -0.12003 3.11978 D32 3.06204 0.00393 0.09892 0.00000 0.09896 -3.12219 D33 0.09527 -0.00411 -0.09561 0.00000 -0.09561 -0.00034 D34 0.87397 0.00100 -0.00927 0.00000 -0.00926 0.86471 D35 -3.12024 -0.00104 0.01491 0.00000 0.01491 -3.10534 D36 -1.07649 0.00147 0.00378 0.00000 0.00372 -1.07276 D37 -2.25540 0.00022 -0.02118 0.00000 -0.02115 -2.27654 D38 0.03358 -0.00182 0.00300 0.00000 0.00302 0.03660 D39 2.07733 0.00069 -0.00814 0.00000 -0.00816 2.06917 D40 -0.11619 0.00611 0.15889 0.00000 0.15907 0.04288 D41 -3.00737 -0.00672 -0.16390 0.00000 -0.16406 3.11175 D42 3.01176 0.00694 0.17218 0.00000 0.17234 -3.09909 D43 0.12058 -0.00589 -0.15061 0.00000 -0.15080 -0.03022 D44 -2.98717 0.00209 -0.01472 0.00000 -0.01470 -3.00187 D45 -0.90893 0.00096 0.01172 0.00000 0.01173 -0.89720 D46 -0.97750 0.00175 -0.01445 0.00000 -0.01448 -0.99197 D47 1.10074 0.00062 0.01199 0.00000 0.01195 1.11270 D48 1.14014 0.00163 -0.02480 0.00000 -0.02482 1.11532 D49 -3.06481 0.00051 0.00163 0.00000 0.00161 -3.06320 D50 -0.12580 0.00039 -0.00614 0.00000 -0.00616 -0.13197 D51 1.76354 0.00477 0.00102 0.00000 0.00103 1.76457 Item Value Threshold Converged? Maximum Force 0.066730 0.000450 NO RMS Force 0.008443 0.000300 NO Maximum Displacement 0.151290 0.001800 NO RMS Displacement 0.045503 0.001200 NO Predicted change in Energy=-1.786551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516663 4.965031 1.996369 2 6 0 -0.172585 4.970300 1.991941 3 6 0 0.465287 6.066687 1.138608 4 6 0 -0.113724 7.416818 1.560218 5 6 0 -1.595082 7.400465 1.613726 6 6 0 -2.189633 6.068970 1.236588 7 1 0 -2.122792 4.243393 2.525659 8 1 0 0.455259 4.265170 2.509800 9 1 0 1.582816 6.050383 1.116061 10 1 0 -3.286279 6.052582 1.236976 11 6 0 -2.352924 8.449286 1.959561 12 1 0 -1.951348 9.420227 2.195955 13 6 0 0.667331 8.477587 1.820413 14 1 0 1.743592 8.452674 1.753316 15 1 0 -3.429846 8.423550 1.966201 16 1 0 0.279694 9.445693 2.100637 17 16 0 -1.596029 5.847343 -0.567334 18 8 0 -2.105570 7.044420 -1.242706 19 8 0 0.015549 5.787070 -0.213463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344095 0.000000 3 C 2.424361 1.528765 0.000000 4 C 2.858273 2.485015 1.528353 0.000000 5 C 2.466557 2.841170 2.499964 1.482414 0.000000 6 C 1.499613 2.417875 2.656728 2.496163 1.506188 7 H 1.080880 2.148617 3.456366 3.878022 3.328244 8 H 2.154505 1.076835 2.264007 3.340408 3.851872 9 H 3.399956 2.239460 1.117875 2.223210 3.488470 10 H 2.211558 3.381774 3.752882 3.468535 2.195195 11 C 3.583395 4.105882 3.780616 2.497896 1.339385 12 H 4.480798 4.796610 4.266654 2.791894 2.131983 13 C 4.139908 3.610532 2.513586 1.342750 2.514244 14 H 4.780376 3.981910 2.775764 2.135394 3.503337 15 H 3.952535 4.747140 4.627286 3.489269 2.130094 16 H 4.828467 4.499501 3.518185 2.136156 2.816881 17 S 2.712443 3.057006 2.684655 3.031000 2.677538 18 O 3.893877 4.301319 3.638121 3.458687 2.923451 19 O 2.811899 2.359304 1.452083 2.412205 2.921608 6 7 8 9 10 6 C 0.000000 7 H 2.235823 0.000000 8 H 3.445319 2.578192 0.000000 9 H 3.774420 4.357030 2.529995 0.000000 10 H 1.096769 2.507503 4.337515 4.870597 0.000000 11 C 2.493042 4.250055 5.069071 4.685752 2.671605 12 H 3.494007 5.190155 5.697795 5.001233 3.747361 13 C 3.782133 5.119625 4.273720 2.688037 4.674621 14 H 4.628100 5.767451 4.446038 2.490571 5.597022 15 H 2.759440 4.415325 5.716788 5.610832 2.484727 16 H 4.271582 5.745999 5.199620 3.767710 4.997527 17 S 1.911967 3.523739 4.022413 3.602790 2.480847 18 O 2.665608 4.695384 5.325728 4.489552 2.920041 19 O 2.654231 3.802398 3.150505 2.072027 3.616122 11 12 13 14 15 11 C 0.000000 12 H 1.076973 0.000000 13 C 3.023591 2.808395 0.000000 14 H 4.101706 3.845084 1.078639 0.000000 15 H 1.077250 1.797806 4.100126 5.177898 0.000000 16 H 2.818404 2.233222 1.079823 1.802697 3.850134 17 S 3.705158 4.530730 4.212163 4.829724 4.051978 18 O 3.505616 4.182419 4.373287 5.076945 3.735343 19 O 4.173619 4.782657 3.435164 3.736281 4.855173 16 17 18 19 16 H 0.000000 17 S 4.856390 0.000000 18 O 4.757471 1.465863 0.000000 19 O 4.337090 1.651072 2.671968 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 -0.369362 1.040159 -1.680918 2 6 0 0.158101 1.941420 -0.834689 3 6 0 0.493583 1.401506 0.555659 4 6 0 1.382366 0.167645 0.402322 5 6 0 0.827961 -0.806710 -0.567636 6 6 0 -0.479266 -0.366345 -1.172482 7 1 0 -0.685480 1.262249 -2.690397 8 1 0 0.328326 2.981025 -1.057889 9 1 0 0.906527 2.160825 1.264573 10 1 0 -0.919243 -1.094008 -1.865179 11 6 0 1.410122 -1.968493 -0.892139 12 1 0 2.324306 -2.320367 -0.444565 13 6 0 2.516747 0.014427 1.104236 14 1 0 2.877644 0.741335 1.814743 15 1 0 0.976453 -2.674834 -1.580238 16 1 0 3.149683 -0.857007 1.026697 17 16 0 -1.620607 -0.241003 0.356324 18 8 0 -1.551431 -1.582358 0.943467 19 8 0 -0.782322 0.971755 1.099651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3476432 1.1271009 0.9649367 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6455636233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.003768 -0.004370 0.008142 Ang= 1.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.006172 0.007997 -0.015690 Ang= -2.14 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) = -0.296963969193E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001505894 0.007186686 -0.001836096 2 6 0.001696980 0.007559344 -0.004565301 3 6 -0.005060915 -0.003911929 0.009600470 4 6 0.007055122 0.005923085 -0.000013704 5 6 -0.003518404 0.004176898 0.004077803 6 6 0.008932750 -0.007667951 -0.004766428 7 1 -0.001711632 -0.000355944 -0.000518078 8 1 0.001613852 -0.000115901 -0.000713477 9 1 -0.007288950 -0.002039787 -0.004352403 10 1 -0.001964804 -0.000734300 0.003183775 11 6 0.002493626 -0.003314254 -0.005118646 12 1 0.000670921 0.001110695 0.001653288 13 6 -0.007227103 -0.010394277 -0.002924232 14 1 0.000788714 -0.000145232 0.000119672 15 1 -0.001470103 -0.000239405 0.001282042 16 1 -0.000499549 0.000369136 0.000544253 17 16 -0.017640035 0.007801814 0.002410029 18 8 0.006332450 -0.007213847 0.002537691 19 8 0.018302975 0.002005169 -0.000600659 ------------------------------------------------------------------- Cartesian Forces: Max 0.018302975 RMS 0.005459151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012508241 RMS 0.002688185 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 ITU= 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00242 0.01452 0.01671 Eigenvalues --- 0.01881 0.02156 0.02192 0.02772 0.02909 Eigenvalues --- 0.04109 0.04396 0.05736 0.06038 0.06297 Eigenvalues --- 0.07854 0.08579 0.11140 0.11782 0.13323 Eigenvalues --- 0.15154 0.15451 0.15998 0.16000 0.16005 Eigenvalues --- 0.16039 0.16506 0.18970 0.19936 0.21998 Eigenvalues --- 0.23065 0.24975 0.25056 0.33483 0.33722 Eigenvalues --- 0.33747 0.33796 0.36967 0.37166 0.37230 Eigenvalues --- 0.37230 0.38472 0.39674 0.42137 0.45179 Eigenvalues --- 0.47494 0.53248 0.62747 0.71524 0.78571 Eigenvalues --- 0.87665 RFO step: Lambda=-2.57463366D-03 EMin= 2.36823465D-03 Quartic linear search produced a step of -0.00127. Iteration 1 RMS(Cart)= 0.02230526 RMS(Int)= 0.00044802 Iteration 2 RMS(Cart)= 0.00042819 RMS(Int)= 0.00020774 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00020774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53997 0.00045 0.00000 -0.00496 -0.00495 2.53502 R2 2.83386 -0.00801 -0.00001 -0.01603 -0.01606 2.81780 R3 2.04257 0.00094 0.00000 0.00202 0.00203 2.04459 R4 2.88895 -0.00890 -0.00001 -0.01797 -0.01795 2.87100 R5 2.03492 0.00067 0.00000 0.00132 0.00133 2.03625 R6 2.88817 -0.00312 0.00000 -0.00148 -0.00145 2.88672 R7 2.11248 -0.00717 0.00000 -0.02049 -0.02048 2.09199 R8 2.74404 -0.00345 -0.00001 -0.02397 -0.02388 2.72016 R9 2.80136 -0.00067 0.00000 0.00268 0.00273 2.80408 R10 2.53743 -0.01251 -0.00005 -0.00717 -0.00722 2.53021 R11 2.84628 -0.00053 0.00000 0.00072 0.00072 2.84701 R12 2.53107 -0.00344 0.00003 -0.01007 -0.01005 2.52102 R13 2.07259 0.00198 0.00000 0.00595 0.00595 2.07854 R14 3.61309 -0.00428 0.00005 -0.02401 -0.02409 3.58900 R15 2.03518 0.00161 0.00000 0.00475 0.00475 2.03993 R16 2.03571 0.00148 0.00000 0.00439 0.00439 2.04010 R17 2.03833 0.00078 0.00000 0.00381 0.00380 2.04214 R18 2.04057 0.00065 0.00000 0.00341 0.00341 2.04398 R19 2.77008 -0.00926 -0.00002 -0.01141 -0.01143 2.75865 R20 3.12007 0.00916 -0.00003 0.01629 0.01623 3.13631 A1 2.03108 0.00013 0.00000 -0.00349 -0.00356 2.02752 A2 2.17123 0.00138 -0.00001 0.01240 0.01238 2.18361 A3 2.08051 -0.00151 0.00001 -0.00853 -0.00854 2.07197 A4 2.00633 0.00127 0.00000 -0.00240 -0.00239 2.00394 A5 2.18816 0.00091 0.00000 0.01154 0.01153 2.19969 A6 2.08837 -0.00219 0.00001 -0.00919 -0.00919 2.07918 A7 1.89810 -0.00136 0.00000 -0.00318 -0.00334 1.89476 A8 2.00195 0.00053 0.00001 -0.00335 -0.00331 1.99864 A9 1.82597 0.00186 0.00001 0.01971 0.01976 1.84572 A10 1.97923 0.00148 0.00000 0.01554 0.01562 1.99485 A11 1.88560 0.00228 0.00000 0.01341 0.01330 1.89891 A12 1.86297 -0.00467 -0.00001 -0.04142 -0.04145 1.82152 A13 1.95928 0.00139 0.00000 -0.00219 -0.00221 1.95707 A14 2.13053 -0.00098 0.00000 -0.00012 -0.00020 2.13033 A15 2.19320 -0.00040 0.00000 0.00267 0.00258 2.19578 A16 1.97705 -0.00184 -0.00001 -0.01228 -0.01228 1.96477 A17 2.17255 0.00105 0.00000 0.00757 0.00756 2.18012 A18 2.13358 0.00079 0.00001 0.00471 0.00471 2.13830 A19 1.92491 -0.00059 0.00001 -0.00712 -0.00739 1.91753 A20 2.02365 -0.00044 0.00001 -0.01784 -0.01804 2.00561 A21 1.82695 0.00042 0.00000 0.01143 0.01143 1.83838 A22 1.99086 -0.00070 0.00000 -0.00688 -0.00719 1.98366 A23 1.78868 0.00081 -0.00001 0.00960 0.00968 1.79836 A24 1.88497 0.00085 0.00000 0.01759 0.01769 1.90267 A25 2.15515 -0.00005 0.00000 0.00227 0.00134 2.15650 A26 2.15140 0.00028 0.00000 0.00407 0.00315 2.15454 A27 1.97463 -0.00011 -0.00002 -0.00161 -0.00255 1.97208 A28 2.15328 0.00010 0.00000 0.00238 0.00177 2.15505 A29 2.15285 -0.00036 0.00000 -0.00038 -0.00099 2.15186 A30 1.97691 0.00026 -0.00001 -0.00303 -0.00364 1.97327 A31 1.80505 0.00288 0.00000 0.02217 0.02239 1.82744 A32 1.67605 0.00119 -0.00001 0.00918 0.00902 1.68507 A33 2.05765 -0.00216 0.00002 -0.02395 -0.02412 2.03354 A34 2.08846 -0.00521 0.00001 -0.02541 -0.02526 2.06319 D1 -0.05825 -0.00020 -0.00001 0.01033 0.01027 -0.04798 D2 3.11094 0.00001 0.00001 0.01256 0.01258 3.12352 D3 3.11290 -0.00036 -0.00002 -0.00439 -0.00458 3.10832 D4 -0.00109 -0.00014 0.00000 -0.00215 -0.00227 -0.00336 D5 -0.85506 -0.00094 0.00001 -0.02877 -0.02870 -0.88376 D6 3.13195 0.00105 -0.00001 0.00467 0.00450 3.13645 D7 1.05741 -0.00005 -0.00001 -0.01517 -0.01516 1.04225 D8 2.25859 -0.00075 0.00002 -0.01448 -0.01448 2.24411 D9 -0.03759 0.00125 0.00001 0.01895 0.01872 -0.01887 D10 -2.11213 0.00014 0.00000 -0.00088 -0.00094 -2.11307 D11 0.93193 0.00030 0.00000 0.00629 0.00630 0.93823 D12 -3.11442 0.00157 0.00001 0.02201 0.02202 -3.09240 D13 -1.07948 -0.00264 0.00000 -0.01749 -0.01752 -1.09700 D14 -2.23556 0.00015 -0.00002 0.00454 0.00450 -2.23105 D15 0.00128 0.00142 -0.00001 0.02027 0.02023 0.02151 D16 2.03622 -0.00279 -0.00002 -0.01923 -0.01931 2.01690 D17 -0.86748 0.00020 0.00000 -0.00552 -0.00547 -0.87295 D18 2.29297 -0.00043 0.00001 -0.02508 -0.02503 2.26794 D19 -3.11704 -0.00054 -0.00001 -0.01058 -0.01058 -3.12762 D20 0.04340 -0.00118 0.00000 -0.03015 -0.03013 0.01327 D21 1.10492 0.00286 0.00001 0.02271 0.02286 1.12779 D22 -2.01782 0.00222 0.00002 0.00314 0.00331 -2.01450 D23 1.09338 -0.00037 0.00000 -0.00046 -0.00024 1.09314 D24 -0.92675 -0.00074 0.00000 -0.01241 -0.01254 -0.93929 D25 -3.06103 -0.00111 0.00001 -0.01464 -0.01459 -3.07561 D26 -0.00502 -0.00010 0.00000 -0.00928 -0.00922 -0.01424 D27 3.13622 -0.00036 0.00001 -0.01083 -0.01081 3.12541 D28 3.11691 0.00056 -0.00001 0.01109 0.01118 3.12809 D29 -0.02503 0.00030 0.00000 0.00954 0.00958 -0.01545 D30 -0.00207 0.00021 0.00005 0.06290 0.06296 0.06089 D31 3.11978 0.00072 -0.00007 -0.00629 -0.00632 3.11346 D32 -3.12219 -0.00054 0.00006 0.04067 0.04068 -3.08151 D33 -0.00034 -0.00003 -0.00006 -0.02853 -0.02859 -0.02893 D34 0.86471 0.00033 -0.00001 0.02403 0.02390 0.88861 D35 -3.10534 -0.00149 0.00001 -0.01440 -0.01446 -3.11979 D36 -1.07276 -0.00031 0.00000 0.00918 0.00915 -1.06361 D37 -2.27654 0.00058 -0.00001 0.02553 0.02545 -2.25109 D38 0.03660 -0.00124 0.00000 -0.01290 -0.01290 0.02369 D39 2.06917 -0.00006 0.00000 0.01068 0.01070 2.07987 D40 0.04288 -0.00100 0.00010 -0.05158 -0.05144 -0.00855 D41 3.11175 0.00123 -0.00010 0.03419 0.03413 -3.13730 D42 -3.09909 -0.00129 0.00011 -0.05326 -0.05319 3.13091 D43 -0.03022 0.00095 -0.00009 0.03251 0.03238 0.00216 D44 -3.00187 0.00194 -0.00001 0.02012 0.02008 -2.98179 D45 -0.89720 0.00081 0.00001 0.00366 0.00366 -0.89354 D46 -0.99197 0.00176 -0.00001 0.02028 0.02014 -0.97184 D47 1.11270 0.00063 0.00001 0.00383 0.00371 1.11641 D48 1.11532 0.00176 -0.00002 0.02523 0.02514 1.14046 D49 -3.06320 0.00063 0.00000 0.00878 0.00872 -3.05447 D50 -0.13197 0.00009 0.00000 0.00387 0.00388 -0.12809 D51 1.76457 0.00353 0.00000 0.02827 0.02802 1.79259 Item Value Threshold Converged? Maximum Force 0.012508 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.100162 0.001800 NO RMS Displacement 0.022352 0.001200 NO Predicted change in Energy=-1.329202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521050 4.985288 2.001890 2 6 0 -0.179588 4.986011 1.995874 3 6 0 0.453647 6.065216 1.134187 4 6 0 -0.118209 7.418764 1.551814 5 6 0 -1.600929 7.405780 1.608420 6 6 0 -2.182729 6.070733 1.222526 7 1 0 -2.140602 4.274546 2.532573 8 1 0 0.456984 4.288685 2.515104 9 1 0 1.559410 6.030774 1.093810 10 1 0 -3.282301 6.047598 1.237371 11 6 0 -2.360673 8.444357 1.960391 12 1 0 -1.961630 9.404972 2.248958 13 6 0 0.667072 8.467913 1.826312 14 1 0 1.742468 8.451193 1.721186 15 1 0 -3.438990 8.407401 1.997104 16 1 0 0.283143 9.441612 2.099127 17 16 0 -1.583084 5.842594 -0.565046 18 8 0 -2.053917 7.031944 -1.268480 19 8 0 0.038033 5.782270 -0.214595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341476 0.000000 3 C 2.412174 1.519269 0.000000 4 C 2.844704 2.473711 1.527588 0.000000 5 C 2.453564 2.832951 2.498658 1.483857 0.000000 6 C 1.491113 2.405673 2.637861 2.487542 1.506571 7 H 1.081953 2.154020 3.448494 3.864980 3.309068 8 H 2.158996 1.077537 2.250112 3.325082 3.843613 9 H 3.377408 2.220217 1.107035 2.225014 3.484710 10 H 2.194310 3.365876 3.737414 3.462723 2.193022 11 C 3.559753 4.088832 3.776682 2.499485 1.334068 12 H 4.448456 4.771472 4.269690 2.798077 2.130062 13 C 4.116720 3.587371 2.509490 1.338928 2.513848 14 H 4.768842 3.972058 2.774620 2.134647 3.504841 15 H 3.922929 4.725422 4.624185 3.493319 2.129035 16 H 4.808679 4.480755 3.515712 2.133670 2.816937 17 S 2.707025 3.043329 2.661809 3.018488 2.677279 18 O 3.894620 4.284269 3.604892 3.442478 2.936240 19 O 2.824664 2.359568 1.439446 2.413032 2.940300 6 7 8 9 10 6 C 0.000000 7 H 2.223575 0.000000 8 H 3.437228 2.597682 0.000000 9 H 3.744565 4.341021 2.504055 0.000000 10 H 1.099916 2.474821 4.325347 4.843868 0.000000 11 C 2.492027 4.214635 5.051386 4.684378 2.667697 12 H 3.495655 5.141376 5.665414 5.011717 3.746924 13 C 3.772585 5.095701 4.240816 2.696753 4.669296 14 H 4.617622 5.760292 4.428234 2.507099 5.591034 15 H 2.763726 4.364978 5.693045 5.607878 2.484033 16 H 4.267526 5.723721 5.172612 3.778007 4.997434 17 S 1.899219 3.516368 4.007971 3.558439 2.485573 18 O 2.673130 4.696675 5.305242 4.431578 2.959249 19 O 2.660885 3.816623 3.139676 2.021945 3.633624 11 12 13 14 15 11 C 0.000000 12 H 1.079485 0.000000 13 C 3.030804 2.822550 0.000000 14 H 4.110114 3.861163 1.080652 0.000000 15 H 1.079574 1.800325 4.110058 5.188984 0.000000 16 H 2.829051 2.250067 1.081628 1.803718 3.864489 17 S 3.708322 4.555487 4.204058 4.805305 4.072743 18 O 3.537600 4.244072 4.363889 5.036359 3.804516 19 O 4.191785 4.815778 3.431278 3.711536 4.885961 16 17 18 19 16 H 0.000000 17 S 4.851139 0.000000 18 O 4.754905 1.459814 0.000000 19 O 4.336377 1.659662 2.654923 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 -0.342579 0.990305 -1.705917 2 6 0 0.148022 1.913654 -0.865504 3 6 0 0.449538 1.405837 0.534277 4 6 0 1.365129 0.188115 0.423065 5 6 0 0.850041 -0.812095 -0.544456 6 6 0 -0.457204 -0.395099 -1.166535 7 1 0 -0.641346 1.176176 -2.729055 8 1 0 0.312473 2.954033 -1.092778 9 1 0 0.807689 2.182326 1.237356 10 1 0 -0.866381 -1.134171 -1.870922 11 6 0 1.456198 -1.960235 -0.851190 12 1 0 2.397166 -2.271157 -0.423175 13 6 0 2.493349 0.079774 1.135883 14 1 0 2.806282 0.807599 1.870833 15 1 0 1.061506 -2.669936 -1.562543 16 1 0 3.142929 -0.783946 1.091699 17 16 0 -1.618902 -0.256959 0.329597 18 8 0 -1.546262 -1.563341 0.977012 19 8 0 -0.815344 0.986952 1.078901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3532743 1.1259133 0.9718093 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 353.0654521893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.009652 0.007669 -0.007241 Ang= 1.64 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) = -0.311135413898E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002425401 0.000713363 -0.000079548 2 6 0.002823235 0.002221445 -0.001117049 3 6 -0.000093059 -0.000592532 0.009024758 4 6 0.004754457 0.004124298 0.001395720 5 6 0.000992581 0.000546989 0.001068231 6 6 0.002455159 -0.002123010 -0.004036488 7 1 -0.000512831 -0.000576358 0.000116914 8 1 0.000641550 -0.000481011 0.000044778 9 1 0.000105365 -0.000137041 -0.001031800 10 1 -0.001438639 -0.000175701 0.001237176 11 6 -0.001034614 0.000835191 0.002345701 12 1 0.000171982 0.000799128 -0.000797552 13 6 -0.004800438 -0.004425817 -0.006840632 14 1 0.000124618 -0.000798506 0.002126187 15 1 -0.000442663 0.000332902 -0.000635351 16 1 -0.000103195 -0.000527413 0.001637311 17 16 -0.015775637 0.001511340 -0.000669223 18 8 0.003883012 -0.002682191 0.001186100 19 8 0.010674520 0.001434923 -0.004975233 ------------------------------------------------------------------- Cartesian Forces: Max 0.015775637 RMS 0.003509502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009697092 RMS 0.001653399 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 12 DE= -1.42D-03 DEPred=-1.33D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.9823D+00 5.5123D-01 Trust test= 1.07D+00 RLast= 1.84D-01 DXMaxT set to 1.18D+00 ITU= 1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00339 0.01606 0.01655 Eigenvalues --- 0.01896 0.02155 0.02175 0.02784 0.02938 Eigenvalues --- 0.03946 0.04426 0.04547 0.06105 0.06231 Eigenvalues --- 0.07760 0.08703 0.11053 0.11872 0.12173 Eigenvalues --- 0.14344 0.15497 0.15998 0.15999 0.16003 Eigenvalues --- 0.16047 0.16431 0.19007 0.19885 0.22017 Eigenvalues --- 0.23072 0.24998 0.25118 0.33391 0.33715 Eigenvalues --- 0.33745 0.34157 0.36682 0.37161 0.37230 Eigenvalues --- 0.37231 0.38344 0.39440 0.41978 0.44973 Eigenvalues --- 0.47620 0.52454 0.61858 0.73853 0.79383 Eigenvalues --- 0.81657 RFO step: Lambda=-4.08140980D-03 EMin= 2.36787391D-03 Quartic linear search produced a step of 0.10157. Iteration 1 RMS(Cart)= 0.06035163 RMS(Int)= 0.01549187 Iteration 2 RMS(Cart)= 0.01614656 RMS(Int)= 0.00600542 Iteration 3 RMS(Cart)= 0.00068175 RMS(Int)= 0.00596287 Iteration 4 RMS(Cart)= 0.00001173 RMS(Int)= 0.00596286 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00596286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53502 0.00356 -0.00050 -0.01352 -0.01416 2.52086 R2 2.81780 0.00007 -0.00163 -0.01249 -0.01424 2.80355 R3 2.04459 0.00073 0.00021 -0.00057 -0.00036 2.04424 R4 2.87100 -0.00171 -0.00182 -0.01905 -0.02086 2.85014 R5 2.03625 0.00071 0.00013 0.00100 0.00114 2.03739 R6 2.88672 -0.00081 -0.00015 -0.00233 -0.00239 2.88434 R7 2.09199 0.00015 -0.00208 -0.03439 -0.03647 2.05552 R8 2.72016 0.00465 -0.00243 -0.01023 -0.01221 2.70795 R9 2.80408 0.00067 0.00028 0.00101 0.00154 2.80562 R10 2.53021 -0.00794 -0.00073 -0.00545 -0.00619 2.52402 R11 2.84701 0.00204 0.00007 0.00822 0.00838 2.85539 R12 2.52102 0.00252 -0.00102 -0.01295 -0.01398 2.50705 R13 2.07854 0.00146 0.00060 0.01390 0.01450 2.09304 R14 3.58900 -0.00137 -0.00245 -0.09959 -0.10253 3.48648 R15 2.03993 0.00056 0.00048 0.00772 0.00821 2.04814 R16 2.04010 0.00041 0.00045 0.00654 0.00698 2.04708 R17 2.04214 -0.00007 0.00039 0.00614 0.00652 2.04866 R18 2.04398 -0.00003 0.00035 0.00522 0.00556 2.04954 R19 2.75865 -0.00401 -0.00116 0.00279 0.00163 2.76028 R20 3.13631 0.00970 0.00165 0.07018 0.07181 3.20811 A1 2.02752 0.00008 -0.00036 -0.00717 -0.00762 2.01989 A2 2.18361 0.00006 0.00126 0.02757 0.02887 2.21248 A3 2.07197 -0.00015 -0.00087 -0.02035 -0.02118 2.05079 A4 2.00394 0.00048 -0.00024 0.00002 -0.00025 2.00369 A5 2.19969 0.00005 0.00117 0.02239 0.02351 2.22320 A6 2.07918 -0.00052 -0.00093 -0.02194 -0.02294 2.05624 A7 1.89476 -0.00037 -0.00034 -0.00509 -0.00584 1.88891 A8 1.99864 0.00050 -0.00034 -0.01023 -0.01064 1.98800 A9 1.84572 0.00040 0.00201 0.02473 0.02727 1.87299 A10 1.99485 0.00035 0.00159 0.02963 0.03156 2.02641 A11 1.89891 0.00000 0.00135 0.01841 0.01924 1.91814 A12 1.82152 -0.00090 -0.00421 -0.05739 -0.06171 1.75981 A13 1.95707 0.00149 -0.00022 -0.00149 -0.00202 1.95505 A14 2.13033 -0.00064 -0.00002 -0.00397 -0.00446 2.12587 A15 2.19578 -0.00085 0.00026 0.00543 0.00516 2.20094 A16 1.96477 -0.00032 -0.00125 -0.01753 -0.01863 1.94614 A17 2.18012 -0.00017 0.00077 0.01805 0.01874 2.19886 A18 2.13830 0.00049 0.00048 -0.00052 -0.00012 2.13818 A19 1.91753 -0.00096 -0.00075 -0.01624 -0.01804 1.89948 A20 2.00561 0.00018 -0.00183 -0.04025 -0.04300 1.96261 A21 1.83838 0.00070 0.00116 0.01865 0.01971 1.85809 A22 1.98366 -0.00004 -0.00073 -0.01389 -0.01646 1.96720 A23 1.79836 0.00085 0.00098 0.03253 0.03376 1.83211 A24 1.90267 -0.00058 0.00180 0.03171 0.03401 1.93668 A25 2.15650 -0.00009 0.00014 -0.00450 -0.00999 2.14651 A26 2.15454 0.00019 0.00032 0.00064 -0.00467 2.14987 A27 1.97208 -0.00009 -0.00026 0.00599 0.00000 1.97209 A28 2.15505 0.00005 0.00018 0.01234 -0.02068 2.13438 A29 2.15186 -0.00006 -0.00010 0.00854 -0.02478 2.12709 A30 1.97327 0.00024 -0.00037 0.01502 -0.02118 1.95209 A31 1.82744 0.00148 0.00227 0.03643 0.03986 1.86730 A32 1.68507 0.00042 0.00092 0.02235 0.02271 1.70778 A33 2.03354 -0.00232 -0.00245 -0.08104 -0.08394 1.94959 A34 2.06319 -0.00271 -0.00257 -0.05625 -0.05824 2.00496 D1 -0.04798 0.00018 0.00104 0.02058 0.02164 -0.02634 D2 3.12352 -0.00016 0.00128 0.00248 0.00361 3.12714 D3 3.10832 0.00060 -0.00047 0.01598 0.01527 3.12360 D4 -0.00336 0.00025 -0.00023 -0.00212 -0.00275 -0.00611 D5 -0.88376 0.00028 -0.00292 -0.04659 -0.04926 -0.93302 D6 3.13645 0.00105 0.00046 0.02183 0.02135 -3.12539 D7 1.04225 0.00118 -0.00154 -0.00717 -0.00883 1.03342 D8 2.24411 -0.00010 -0.00147 -0.04188 -0.04308 2.20104 D9 -0.01887 0.00067 0.00190 0.02654 0.02753 0.00867 D10 -2.11307 0.00080 -0.00010 -0.00246 -0.00264 -2.11571 D11 0.93823 -0.00062 0.00064 0.00487 0.00562 0.94385 D12 -3.09240 -0.00006 0.00224 0.03260 0.03497 -3.05743 D13 -1.09700 -0.00064 -0.00178 -0.02682 -0.02838 -1.12538 D14 -2.23105 -0.00029 0.00046 0.02242 0.02263 -2.20842 D15 0.02151 0.00027 0.00205 0.05015 0.05198 0.07349 D16 2.01690 -0.00032 -0.00196 -0.00927 -0.01137 2.00554 D17 -0.87295 0.00052 -0.00056 -0.00241 -0.00297 -0.87592 D18 2.26794 0.00009 -0.00254 -0.05188 -0.05429 2.21365 D19 -3.12762 -0.00013 -0.00107 -0.00789 -0.00896 -3.13658 D20 0.01327 -0.00056 -0.00306 -0.05736 -0.06027 -0.04700 D21 1.12779 0.00080 0.00232 0.03376 0.03660 1.16438 D22 -2.01450 0.00037 0.00034 -0.01572 -0.01472 -2.02923 D23 1.09314 -0.00053 -0.00002 -0.01658 -0.01599 1.07715 D24 -0.93929 -0.00031 -0.00127 -0.03246 -0.03381 -0.97309 D25 -3.07561 -0.00021 -0.00148 -0.04442 -0.04550 -3.12111 D26 -0.01424 -0.00055 -0.00094 -0.01962 -0.02028 -0.03452 D27 3.12541 -0.00054 -0.00110 -0.02169 -0.02273 3.10268 D28 3.12809 -0.00010 0.00114 0.03209 0.03371 -3.12139 D29 -0.01545 -0.00009 0.00097 0.03002 0.03125 0.01580 D30 0.06089 -0.00168 0.00639 -0.26302 -0.25086 -0.18998 D31 3.11346 0.00170 -0.00064 0.26883 0.26254 -2.90718 D32 -3.08151 -0.00217 0.00413 -0.31954 -0.30976 2.89192 D33 -0.02893 0.00121 -0.00290 0.21231 0.20365 0.17471 D34 0.88861 -0.00008 0.00243 0.04074 0.04263 0.93124 D35 -3.11979 -0.00072 -0.00147 -0.04092 -0.04245 3.12094 D36 -1.06361 -0.00091 0.00093 0.01031 0.01132 -1.05229 D37 -2.25109 -0.00010 0.00259 0.04273 0.04496 -2.20613 D38 0.02369 -0.00073 -0.00131 -0.03893 -0.04013 -0.01644 D39 2.07987 -0.00093 0.00109 0.01230 0.01365 2.09352 D40 -0.00855 0.00084 -0.00522 0.12069 0.11517 0.10662 D41 -3.13730 -0.00062 0.00347 -0.09821 -0.09419 3.05170 D42 3.13091 0.00085 -0.00540 0.11841 0.11245 -3.03983 D43 0.00216 -0.00061 0.00329 -0.10049 -0.09691 -0.09475 D44 -2.98179 0.00176 0.00204 0.05722 0.05890 -2.92288 D45 -0.89354 -0.00015 0.00037 -0.01115 -0.01135 -0.90489 D46 -0.97184 0.00132 0.00205 0.05982 0.06141 -0.91042 D47 1.11641 -0.00060 0.00038 -0.00855 -0.00884 1.10757 D48 1.14046 0.00146 0.00255 0.07646 0.07906 1.21953 D49 -3.05447 -0.00046 0.00089 0.00809 0.00881 -3.04566 D50 -0.12809 0.00064 0.00039 0.02411 0.02445 -0.10363 D51 1.79259 0.00189 0.00285 0.05445 0.05607 1.84865 Item Value Threshold Converged? Maximum Force 0.009697 0.000450 NO RMS Force 0.001653 0.000300 NO Maximum Displacement 0.346063 0.001800 NO RMS Displacement 0.071870 0.001200 NO Predicted change in Energy=-2.765971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496866 5.025165 2.021040 2 6 0 -0.163602 5.027845 1.977325 3 6 0 0.437878 6.079625 1.079140 4 6 0 -0.123429 7.437659 1.491869 5 6 0 -1.604552 7.420274 1.592971 6 6 0 -2.169911 6.071551 1.212901 7 1 0 -2.124828 4.349041 2.585602 8 1 0 0.509657 4.365319 2.497099 9 1 0 1.520059 6.016235 0.989484 10 1 0 -3.273174 6.029965 1.301434 11 6 0 -2.372144 8.434684 1.969578 12 1 0 -1.985485 9.430008 2.155337 13 6 0 0.673029 8.470518 1.779671 14 1 0 1.744129 8.358770 1.904315 15 1 0 -3.454621 8.398043 1.950303 16 1 0 0.299988 9.361149 2.273548 17 16 0 -1.637401 5.806474 -0.533542 18 8 0 -2.039855 6.991371 -1.286952 19 8 0 0.038182 5.773954 -0.262597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333983 0.000000 3 C 2.396309 1.508230 0.000000 4 C 2.826036 2.458554 1.526325 0.000000 5 C 2.435444 2.819180 2.496574 1.484671 0.000000 6 C 1.483577 2.387245 2.611230 2.476321 1.511006 7 H 1.081763 2.162679 3.439740 3.839455 3.269324 8 H 2.165217 1.078139 2.225895 3.294019 3.823621 9 H 3.338886 2.188026 1.087736 2.230222 3.478320 10 H 2.163961 3.336242 3.718036 3.455252 2.191405 11 C 3.520452 4.060082 3.772984 2.505791 1.326672 12 H 4.433895 4.767597 4.272699 2.806581 2.121414 13 C 4.078868 3.548382 2.502481 1.335654 2.515003 14 H 4.650870 3.839248 2.753489 2.122811 3.491614 15 H 3.900527 4.710601 4.613625 3.497047 2.122846 16 H 4.700341 4.368087 3.494857 2.118989 2.803115 17 S 2.675085 3.013768 2.642374 3.009181 2.669735 18 O 3.886337 4.246324 3.545255 3.404953 2.944045 19 O 2.851675 2.369524 1.432986 2.423258 2.975243 6 7 8 9 10 6 C 0.000000 7 H 2.203039 0.000000 8 H 3.426438 2.636021 0.000000 9 H 3.697141 4.314201 2.453434 0.000000 10 H 1.107591 2.406926 4.302380 4.803393 0.000000 11 C 2.489550 4.139219 5.014258 4.686014 2.653478 12 H 3.493055 5.101056 5.656289 5.030099 3.734647 13 C 3.762789 5.046197 4.170618 2.713920 4.664497 14 H 4.585753 5.613457 4.221724 2.524795 5.564182 15 H 2.758044 4.308871 5.681316 5.598537 2.462061 16 H 4.248156 5.576588 5.005222 3.784950 4.980891 17 S 1.844964 3.477176 3.983914 3.511860 2.468368 18 O 2.666880 4.688902 5.264523 4.336593 3.024090 19 O 2.672327 3.849835 3.134081 1.955086 3.671078 11 12 13 14 15 11 C 0.000000 12 H 1.083827 0.000000 13 C 3.051299 2.851217 0.000000 14 H 4.117490 3.888519 1.084103 0.000000 15 H 1.083268 1.807029 4.131811 5.199101 0.000000 16 H 2.844473 2.289563 1.084572 1.796285 3.889621 17 S 3.703100 4.525620 4.217366 4.887955 4.023431 18 O 3.577507 4.218917 4.353365 5.135416 3.802644 19 O 4.227501 4.827873 3.441706 3.779819 4.897187 16 17 18 19 16 H 0.000000 17 S 4.926352 0.000000 18 O 4.875230 1.460677 0.000000 19 O 4.400970 1.697660 2.617183 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 -0.275753 0.901998 -1.739213 2 6 0 0.193897 1.849297 -0.925846 3 6 0 0.436683 1.401106 0.493639 4 6 0 1.345666 0.175472 0.458432 5 6 0 0.851724 -0.856782 -0.487465 6 6 0 -0.450032 -0.440226 -1.131709 7 1 0 -0.530980 1.014194 -2.784431 8 1 0 0.402275 2.878282 -1.171105 9 1 0 0.740005 2.202867 1.163224 10 1 0 -0.826274 -1.187412 -1.857597 11 6 0 1.448083 -2.008871 -0.765145 12 1 0 2.331315 -2.357164 -0.242388 13 6 0 2.476191 0.116961 1.167277 14 1 0 2.895101 0.985809 1.662148 15 1 0 1.007515 -2.765963 -1.402470 16 1 0 3.226014 -0.645771 0.987551 17 16 0 -1.630156 -0.230048 0.270799 18 8 0 -1.580350 -1.459233 1.058326 19 8 0 -0.834805 1.049508 1.053233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3702767 1.1245968 0.9776231 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 353.6846208888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 0.023469 0.007566 0.005688 Ang= 2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250204588664E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9993 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 -0.006911642 -0.007670848 0.003433650 2 6 0.008550370 -0.003852761 0.004431697 3 6 0.001654166 0.002507557 -0.001263875 4 6 0.002183539 0.002281590 -0.000967646 5 6 0.006701423 -0.005542931 -0.004867061 6 6 -0.008831390 0.005967910 0.007083384 7 1 0.001277203 -0.002115195 0.001445641 8 1 -0.000875153 -0.001957739 0.001262797 9 1 0.013252657 0.003117250 0.002937128 10 1 -0.000801442 0.001152194 -0.001917647 11 6 -0.006250933 0.012863056 -0.008957757 12 1 -0.000685373 -0.001525777 0.004183783 13 6 -0.002362070 -0.012132313 0.028582103 14 1 0.000712965 0.004533383 -0.011287177 15 1 0.001070067 -0.000417981 0.004706773 16 1 0.000218945 0.005125026 -0.010334369 17 16 -0.004373589 -0.001652676 -0.015163142 18 8 0.001416262 -0.001930730 0.001508180 19 8 -0.005946006 0.001250986 -0.004816463 ------------------------------------------------------------------- Cartesian Forces: Max 0.028582103 RMS 0.006785411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012761206 RMS 0.003936764 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 13 12 DE= 6.09D-03 DEPred=-2.77D-03 R=-2.20D+00 Trust test=-2.20D+00 RLast= 6.42D-01 DXMaxT set to 5.89D-01 ITU= -1 1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79508. Iteration 1 RMS(Cart)= 0.05459459 RMS(Int)= 0.00644887 Iteration 2 RMS(Cart)= 0.00664325 RMS(Int)= 0.00095031 Iteration 3 RMS(Cart)= 0.00007134 RMS(Int)= 0.00094765 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00094765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52086 0.01045 0.01126 0.00000 0.01128 2.53214 R2 2.80355 0.01185 0.01132 0.00000 0.01134 2.81490 R3 2.04424 0.00134 0.00029 0.00000 0.00029 2.04452 R4 2.85014 0.00842 0.01659 0.00000 0.01658 2.86672 R5 2.03739 0.00127 -0.00090 0.00000 -0.00090 2.03648 R6 2.88434 0.00223 0.00190 0.00000 0.00188 2.88622 R7 2.05552 0.01276 0.02900 0.00000 0.02900 2.08452 R8 2.70795 0.00978 0.00971 0.00000 0.00963 2.71758 R9 2.80562 0.00265 -0.00122 0.00000 -0.00126 2.80436 R10 2.52402 -0.00127 0.00492 0.00000 0.00492 2.52894 R11 2.85539 0.00495 -0.00666 0.00000 -0.00668 2.84871 R12 2.50705 0.01172 0.01111 0.00000 0.01111 2.51816 R13 2.09304 0.00060 -0.01153 0.00000 -0.01153 2.08151 R14 3.48648 0.01101 0.08152 0.00000 0.08160 3.56808 R15 2.04814 -0.00093 -0.00652 0.00000 -0.00652 2.04161 R16 2.04708 -0.00114 -0.00555 0.00000 -0.00555 2.04153 R17 2.04866 -0.00106 -0.00519 0.00000 -0.00519 2.04347 R18 2.04954 -0.00057 -0.00442 0.00000 -0.00442 2.04512 R19 2.76028 -0.00273 -0.00130 0.00000 -0.00130 2.75898 R20 3.20811 0.00422 -0.05709 0.00000 -0.05709 3.15102 A1 2.01989 -0.00089 0.00606 0.00000 0.00608 2.02597 A2 2.21248 -0.00215 -0.02295 0.00000 -0.02296 2.18952 A3 2.05079 0.00304 0.01684 0.00000 0.01684 2.06762 A4 2.00369 -0.00115 0.00020 0.00000 0.00020 2.00389 A5 2.22320 -0.00159 -0.01869 0.00000 -0.01868 2.20451 A6 2.05624 0.00274 0.01824 0.00000 0.01825 2.07449 A7 1.88891 0.00105 0.00465 0.00000 0.00472 1.89363 A8 1.98800 0.00032 0.00846 0.00000 0.00847 1.99647 A9 1.87299 -0.00086 -0.02168 0.00000 -0.02177 1.85122 A10 2.02641 -0.00175 -0.02509 0.00000 -0.02514 2.00127 A11 1.91814 -0.00324 -0.01530 0.00000 -0.01522 1.90293 A12 1.75981 0.00439 0.04906 0.00000 0.04908 1.80890 A13 1.95505 0.00180 0.00161 0.00000 0.00166 1.95671 A14 2.12587 0.00036 0.00354 0.00000 0.00362 2.12950 A15 2.20094 -0.00205 -0.00410 0.00000 -0.00402 2.19692 A16 1.94614 0.00143 0.01482 0.00000 0.01479 1.96093 A17 2.19886 -0.00268 -0.01490 0.00000 -0.01489 2.18397 A18 2.13818 0.00125 0.00009 0.00000 0.00010 2.13828 A19 1.89948 -0.00020 0.01434 0.00000 0.01451 1.91400 A20 1.96261 0.00098 0.03419 0.00000 0.03434 1.99695 A21 1.85809 0.00052 -0.01567 0.00000 -0.01566 1.84243 A22 1.96720 0.00094 0.01309 0.00000 0.01338 1.98058 A23 1.83211 -0.00082 -0.02684 0.00000 -0.02688 1.80523 A24 1.93668 -0.00156 -0.02704 0.00000 -0.02713 1.90955 A25 2.14651 0.00107 0.00795 0.00000 0.00885 2.15536 A26 2.14987 0.00132 0.00372 0.00000 0.00462 2.15449 A27 1.97209 -0.00120 0.00000 0.00000 0.00090 1.97299 A28 2.13438 0.00399 0.01644 0.00000 0.02196 2.15634 A29 2.12709 0.00422 0.01970 0.00000 0.02522 2.15230 A30 1.95209 -0.00110 0.01684 0.00000 0.02236 1.97445 A31 1.86730 0.00009 -0.03169 0.00000 -0.03187 1.83543 A32 1.70778 -0.00247 -0.01806 0.00000 -0.01797 1.68980 A33 1.94959 -0.00114 0.06674 0.00000 0.06681 2.01640 A34 2.00496 0.00459 0.04630 0.00000 0.04622 2.05117 D1 -0.02634 0.00036 -0.01721 0.00000 -0.01721 -0.04355 D2 3.12714 -0.00015 -0.00287 0.00000 -0.00285 3.12429 D3 3.12360 0.00102 -0.01214 0.00000 -0.01211 3.11149 D4 -0.00611 0.00051 0.00219 0.00000 0.00225 -0.00386 D5 -0.93302 0.00212 0.03917 0.00000 0.03913 -0.89389 D6 -3.12539 0.00035 -0.01697 0.00000 -0.01683 3.14097 D7 1.03342 0.00134 0.00702 0.00000 0.00704 1.04046 D8 2.20104 0.00151 0.03425 0.00000 0.03420 2.23524 D9 0.00867 -0.00027 -0.02189 0.00000 -0.02175 -0.01308 D10 -2.11571 0.00073 0.00210 0.00000 0.00211 -2.11359 D11 0.94385 -0.00132 -0.00447 0.00000 -0.00449 0.93936 D12 -3.05743 -0.00252 -0.02780 0.00000 -0.02782 -3.08525 D13 -1.12538 0.00242 0.02256 0.00000 0.02253 -1.10285 D14 -2.20842 -0.00089 -0.01800 0.00000 -0.01796 -2.22638 D15 0.07349 -0.00209 -0.04133 0.00000 -0.04129 0.03220 D16 2.00554 0.00285 0.00904 0.00000 0.00906 2.01460 D17 -0.87592 -0.00090 0.00236 0.00000 0.00237 -0.87355 D18 2.21365 0.00099 0.04317 0.00000 0.04315 2.25680 D19 -3.13658 -0.00086 0.00712 0.00000 0.00712 -3.12946 D20 -0.04700 0.00104 0.04792 0.00000 0.04790 0.00090 D21 1.16438 -0.00312 -0.02910 0.00000 -0.02918 1.13520 D22 -2.02923 -0.00123 0.01171 0.00000 0.01160 -2.01763 D23 1.07715 -0.00009 0.01271 0.00000 0.01261 1.08976 D24 -0.97309 0.00089 0.02688 0.00000 0.02689 -0.94620 D25 -3.12111 0.00198 0.03618 0.00000 0.03612 -3.08500 D26 -0.03452 0.00051 0.01613 0.00000 0.01608 -0.01844 D27 3.10268 0.00023 0.01808 0.00000 0.01807 3.12074 D28 -3.12139 -0.00158 -0.02680 0.00000 -0.02688 3.13492 D29 0.01580 -0.00185 -0.02485 0.00000 -0.02489 -0.00909 D30 -0.18998 0.00932 0.19945 0.00000 0.19941 0.00943 D31 -2.90718 -0.01111 -0.20874 0.00000 -0.20872 -3.11590 D32 2.89192 0.01162 0.24628 0.00000 0.24626 3.13818 D33 0.17471 -0.00880 -0.16191 0.00000 -0.16187 0.01284 D34 0.93124 -0.00128 -0.03390 0.00000 -0.03381 0.89743 D35 3.12094 0.00052 0.03375 0.00000 0.03377 -3.12848 D36 -1.05229 -0.00138 -0.00900 0.00000 -0.00902 -1.06131 D37 -2.20613 -0.00101 -0.03575 0.00000 -0.03569 -2.24182 D38 -0.01644 0.00080 0.03190 0.00000 0.03189 0.01545 D39 2.09352 -0.00111 -0.01085 0.00000 -0.01090 2.08262 D40 0.10662 -0.00361 -0.09157 0.00000 -0.09158 0.01504 D41 3.05170 0.00414 0.07488 0.00000 0.07485 3.12655 D42 -3.03983 -0.00391 -0.08941 0.00000 -0.08938 -3.12920 D43 -0.09475 0.00384 0.07705 0.00000 0.07706 -0.01769 D44 -2.92288 0.00060 -0.04683 0.00000 -0.04678 -2.96966 D45 -0.90489 -0.00161 0.00902 0.00000 0.00911 -0.89578 D46 -0.91042 0.00023 -0.04883 0.00000 -0.04876 -0.95918 D47 1.10757 -0.00198 0.00703 0.00000 0.00713 1.11471 D48 1.21953 -0.00001 -0.06286 0.00000 -0.06287 1.15665 D49 -3.04566 -0.00222 -0.00700 0.00000 -0.00698 -3.05265 D50 -0.10363 0.00122 -0.01944 0.00000 -0.01944 -0.12307 D51 1.84865 -0.00022 -0.04458 0.00000 -0.04439 1.80427 Item Value Threshold Converged? Maximum Force 0.012761 0.000450 NO RMS Force 0.003937 0.000300 NO Maximum Displacement 0.274241 0.001800 NO RMS Displacement 0.057394 0.001200 NO Predicted change in Energy=-5.788365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516462 4.992732 2.005798 2 6 0 -0.176581 4.993981 1.992040 3 6 0 0.450186 6.067697 1.122786 4 6 0 -0.119542 7.422151 1.539408 5 6 0 -1.602025 7.408239 1.605097 6 6 0 -2.180410 6.070337 1.220440 7 1 0 -2.137822 4.288957 2.543525 8 1 0 0.467564 4.303733 2.511643 9 1 0 1.551365 6.027419 1.072096 10 1 0 -3.281162 6.043185 1.250161 11 6 0 -2.363533 8.441862 1.962062 12 1 0 -1.966673 9.410355 2.229896 13 6 0 0.667964 8.468037 1.816698 14 1 0 1.747295 8.435264 1.759193 15 1 0 -3.442949 8.405404 1.987501 16 1 0 0.288301 9.429911 2.135880 17 16 0 -1.594770 5.834572 -0.559034 18 8 0 -2.051563 7.023863 -1.272126 19 8 0 0.037871 5.779949 -0.224538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339952 0.000000 3 C 2.408934 1.517005 0.000000 4 C 2.840947 2.470655 1.527321 0.000000 5 C 2.450011 2.830239 2.498248 1.484003 0.000000 6 C 1.489579 2.401924 2.632409 2.485220 1.507471 7 H 1.081914 2.155844 3.446766 3.859871 3.301158 8 H 2.160314 1.077660 2.245171 3.318804 3.839658 9 H 3.369560 2.213614 1.103081 2.226115 3.483478 10 H 2.188288 3.360006 3.733602 3.461366 2.192910 11 C 3.551893 4.083080 3.775984 2.500788 1.332552 12 H 4.446156 4.771306 4.270862 2.800290 2.128805 13 C 4.109163 3.579534 2.508102 1.338257 2.514120 14 H 4.750153 3.949424 2.773605 2.135366 3.506633 15 H 3.918931 4.723027 4.622673 3.494654 2.128279 16 H 4.791936 4.462542 3.515260 2.133827 2.818195 17 S 2.700590 3.037405 2.657952 3.016648 2.675807 18 O 3.893149 4.276769 3.592854 3.434539 2.937387 19 O 2.830205 2.361557 1.438083 2.415184 2.947567 6 7 8 9 10 6 C 0.000000 7 H 2.219387 0.000000 8 H 3.435092 2.605623 0.000000 9 H 3.734968 4.335603 2.493595 0.000000 10 H 1.101488 2.461165 4.320877 4.835832 0.000000 11 C 2.491519 4.199484 5.043933 4.684869 2.665052 12 H 3.495769 5.133846 5.664140 5.016109 3.745076 13 C 3.770639 5.085806 4.226646 2.700267 4.668669 14 H 4.616276 5.735955 4.390153 2.511615 5.591650 15 H 2.763137 4.354039 5.691268 5.606777 2.479904 16 H 4.268407 5.699268 5.143057 3.782052 4.999548 17 S 1.888145 3.508518 4.003216 3.549075 2.482061 18 O 2.671834 4.695353 5.297358 4.412410 2.972470 19 O 2.663279 3.823463 3.138556 2.008274 3.641430 11 12 13 14 15 11 C 0.000000 12 H 1.080375 0.000000 13 C 3.035093 2.828429 0.000000 14 H 4.115836 3.868582 1.081359 0.000000 15 H 1.080331 1.802240 4.114936 5.195349 0.000000 16 H 2.835256 2.257018 1.082231 1.805514 3.872190 17 S 3.707410 4.550019 4.207042 4.827751 4.063224 18 O 3.545140 4.238715 4.361456 5.060857 3.803916 19 O 4.199255 4.818951 3.433580 3.729346 4.888991 16 17 18 19 16 H 0.000000 17 S 4.871856 0.000000 18 O 4.783151 1.459991 0.000000 19 O 4.353908 1.667449 2.647734 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 -0.329961 0.972755 -1.713089 2 6 0 0.156915 1.900897 -0.878239 3 6 0 0.447192 1.404937 0.525708 4 6 0 1.361360 0.185213 0.429384 5 6 0 0.849998 -0.821444 -0.533640 6 6 0 -0.456475 -0.404300 -1.159410 7 1 0 -0.620365 1.143896 -2.741152 8 1 0 0.330414 2.939076 -1.109399 9 1 0 0.794492 2.186625 1.222224 10 1 0 -0.859779 -1.144755 -1.868176 11 6 0 1.453872 -1.970480 -0.834882 12 1 0 2.384165 -2.290105 -0.388110 13 6 0 2.490474 0.086986 1.140992 14 1 0 2.829587 0.846787 1.831674 15 1 0 1.049747 -2.690764 -1.531294 16 1 0 3.165098 -0.756434 1.072071 17 16 0 -1.621519 -0.251026 0.318518 18 8 0 -1.552302 -1.543021 0.994929 19 8 0 -0.818862 0.999860 1.074437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3565422 1.1254759 0.9728582 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 353.1700094891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004742 0.001259 0.001176 Ang= 0.58 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.018732 -0.006302 -0.004503 Ang= -2.32 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) = -0.315321000998E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003319747 -0.000986798 0.000545367 2 6 0.003917953 0.000969564 0.000012674 3 6 0.000298306 0.000057978 0.006909422 4 6 0.004547986 0.004148463 0.001085928 5 6 0.002094454 -0.000614560 -0.000067835 6 6 0.000164348 -0.000548162 -0.002020035 7 1 -0.000141421 -0.000888136 0.000376749 8 1 0.000312811 -0.000777616 0.000274071 9 1 0.002658000 0.000541391 -0.000174997 10 1 -0.001241138 0.000110235 0.000628121 11 6 -0.002019563 0.003352487 0.000067462 12 1 -0.000049544 0.000204083 0.000158351 13 6 -0.003901566 -0.005510191 0.000449380 14 1 -0.000495317 0.000029094 -0.000648871 15 1 -0.000046350 0.000142735 0.000432561 16 1 -0.000079630 -0.000080121 -0.001021609 17 16 -0.013433189 0.000894059 -0.003245727 18 8 0.003416719 -0.002516629 0.001247325 19 8 0.007316889 0.001472124 -0.005008337 ------------------------------------------------------------------- Cartesian Forces: Max 0.013433189 RMS 0.002934895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008535014 RMS 0.001617522 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 13 12 14 ITU= 0 -1 1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.01515 0.01633 0.01874 Eigenvalues --- 0.02142 0.02159 0.02777 0.02938 0.03435 Eigenvalues --- 0.04263 0.04380 0.04592 0.06146 0.06262 Eigenvalues --- 0.07694 0.08556 0.11042 0.11911 0.12329 Eigenvalues --- 0.14333 0.15392 0.15996 0.15999 0.16002 Eigenvalues --- 0.16061 0.16417 0.19026 0.19897 0.21676 Eigenvalues --- 0.22504 0.24998 0.25076 0.33477 0.33712 Eigenvalues --- 0.33744 0.34559 0.36616 0.37155 0.37230 Eigenvalues --- 0.37231 0.38292 0.39397 0.41970 0.44913 Eigenvalues --- 0.47795 0.52999 0.62994 0.68870 0.74487 Eigenvalues --- 0.80271 RFO step: Lambda=-1.37405352D-03 EMin= 2.36818848D-03 Quartic linear search produced a step of 0.00251. Iteration 1 RMS(Cart)= 0.02068180 RMS(Int)= 0.00054445 Iteration 2 RMS(Cart)= 0.00055060 RMS(Int)= 0.00008802 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00008802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53214 0.00489 -0.00001 0.00024 0.00014 2.53228 R2 2.81490 0.00242 -0.00001 -0.00288 -0.00295 2.81194 R3 2.04452 0.00085 0.00000 0.00155 0.00155 2.04608 R4 2.86672 0.00034 -0.00001 -0.01219 -0.01221 2.85451 R5 2.03648 0.00082 0.00000 0.00266 0.00266 2.03914 R6 2.88622 -0.00025 0.00000 -0.00570 -0.00567 2.88055 R7 2.08452 0.00264 -0.00002 -0.00496 -0.00497 2.07955 R8 2.71758 0.00566 -0.00001 0.04906 0.04909 2.76668 R9 2.80436 0.00101 0.00000 0.00053 0.00059 2.80494 R10 2.52894 -0.00723 0.00000 -0.01604 -0.01604 2.51290 R11 2.84871 0.00260 0.00000 0.00583 0.00584 2.85455 R12 2.51816 0.00425 -0.00001 0.00535 0.00534 2.52350 R13 2.08151 0.00125 0.00001 0.00807 0.00808 2.08959 R14 3.56808 0.00087 -0.00005 -0.01998 -0.02005 3.54803 R15 2.04161 0.00020 0.00000 0.00297 0.00298 2.04459 R16 2.04153 0.00005 0.00000 0.00195 0.00195 2.04348 R17 2.04347 -0.00046 0.00000 0.00128 0.00128 2.04475 R18 2.04512 -0.00034 0.00000 0.00140 0.00140 2.04652 R19 2.75898 -0.00373 0.00000 -0.00002 -0.00002 2.75896 R20 3.15102 0.00854 0.00004 0.03620 0.03629 3.18731 A1 2.02597 -0.00012 0.00000 0.00222 0.00214 2.02811 A2 2.18952 -0.00039 0.00001 0.00247 0.00251 2.19203 A3 2.06762 0.00050 -0.00001 -0.00460 -0.00459 2.06303 A4 2.00389 0.00015 0.00000 0.00476 0.00474 2.00863 A5 2.20451 -0.00029 0.00001 0.00204 0.00206 2.20658 A6 2.07449 0.00015 -0.00001 -0.00689 -0.00689 2.06760 A7 1.89363 -0.00010 0.00000 0.01189 0.01178 1.90541 A8 1.99647 0.00047 -0.00001 0.00633 0.00600 2.00248 A9 1.85122 0.00017 0.00001 -0.00226 -0.00206 1.84916 A10 2.00127 -0.00005 0.00002 0.01277 0.01257 2.01384 A11 1.90293 -0.00066 0.00001 -0.01423 -0.01436 1.88857 A12 1.80890 0.00013 -0.00003 -0.01874 -0.01867 1.79022 A13 1.95671 0.00157 0.00000 0.00616 0.00610 1.96281 A14 2.12950 -0.00044 0.00000 -0.00362 -0.00359 2.12590 A15 2.19692 -0.00113 0.00000 -0.00254 -0.00250 2.19442 A16 1.96093 0.00002 -0.00001 -0.00221 -0.00231 1.95861 A17 2.18397 -0.00067 0.00001 0.00320 0.00324 2.18721 A18 2.13828 0.00065 0.00000 -0.00098 -0.00095 2.13733 A19 1.91400 -0.00082 -0.00001 0.00659 0.00659 1.92058 A20 1.99695 0.00033 -0.00002 -0.01298 -0.01300 1.98395 A21 1.84243 0.00066 0.00001 -0.00638 -0.00645 1.83598 A22 1.98058 0.00013 -0.00001 -0.00444 -0.00447 1.97612 A23 1.80523 0.00052 0.00002 0.00516 0.00518 1.81042 A24 1.90955 -0.00076 0.00002 0.01397 0.01402 1.92357 A25 2.15536 0.00001 0.00000 -0.00344 -0.00351 2.15185 A26 2.15449 0.00027 0.00000 0.00013 0.00006 2.15456 A27 1.97299 -0.00028 0.00000 0.00383 0.00377 1.97676 A28 2.15634 -0.00013 0.00000 -0.00052 -0.00079 2.15555 A29 2.15230 -0.00009 0.00000 -0.00169 -0.00197 2.15034 A30 1.97445 0.00023 0.00000 0.00278 0.00251 1.97696 A31 1.83543 0.00122 0.00002 0.01000 0.01009 1.84552 A32 1.68980 -0.00010 0.00001 0.00899 0.00889 1.69870 A33 2.01640 -0.00216 -0.00004 -0.05425 -0.05433 1.96207 A34 2.05117 -0.00129 -0.00003 -0.02049 -0.02063 2.03055 D1 -0.04355 0.00022 0.00001 0.00863 0.00868 -0.03487 D2 3.12429 -0.00015 0.00000 0.01261 0.01267 3.13696 D3 3.11149 0.00068 0.00001 0.00028 0.00025 3.11174 D4 -0.00386 0.00030 0.00000 0.00425 0.00425 0.00039 D5 -0.89389 0.00064 -0.00003 0.00660 0.00656 -0.88733 D6 3.14097 0.00091 0.00001 0.01764 0.01763 -3.12459 D7 1.04046 0.00120 0.00000 0.01227 0.01219 1.05265 D8 2.23524 0.00021 -0.00002 0.01439 0.01439 2.24963 D9 -0.01308 0.00048 0.00001 0.02544 0.02545 0.01237 D10 -2.11359 0.00078 0.00000 0.02006 0.02001 -2.09358 D11 0.93936 -0.00075 0.00000 -0.02002 -0.02008 0.91928 D12 -3.08525 -0.00053 0.00002 0.01272 0.01279 -3.07246 D13 -1.10285 -0.00003 -0.00001 -0.00814 -0.00805 -1.11090 D14 -2.22638 -0.00041 0.00001 -0.02355 -0.02361 -2.24999 D15 0.03220 -0.00019 0.00003 0.00919 0.00926 0.04145 D16 2.01460 0.00031 -0.00001 -0.01167 -0.01158 2.00301 D17 -0.87355 0.00023 0.00000 0.01607 0.01613 -0.85742 D18 2.25680 0.00028 -0.00003 0.01663 0.01669 2.27349 D19 -3.12946 -0.00029 0.00000 -0.01318 -0.01331 3.14041 D20 0.00090 -0.00023 -0.00003 -0.01262 -0.01276 -0.01186 D21 1.13520 0.00002 0.00002 0.01223 0.01229 1.14749 D22 -2.01763 0.00008 -0.00001 0.01279 0.01284 -2.00479 D23 1.08976 -0.00044 -0.00001 -0.02127 -0.02114 1.06862 D24 -0.94620 -0.00009 -0.00002 -0.02691 -0.02672 -0.97292 D25 -3.08500 0.00023 -0.00002 -0.02410 -0.02408 -3.10908 D26 -0.01844 -0.00033 -0.00001 -0.00292 -0.00288 -0.02131 D27 3.12074 -0.00037 -0.00001 0.00723 0.00728 3.12802 D28 3.13492 -0.00039 0.00002 -0.00350 -0.00345 3.13146 D29 -0.00909 -0.00043 0.00002 0.00665 0.00670 -0.00239 D30 0.00943 0.00051 -0.00013 -0.02246 -0.02261 -0.01317 D31 -3.11590 -0.00085 0.00014 -0.06910 -0.06897 3.09831 D32 3.13818 0.00059 -0.00016 -0.02177 -0.02192 3.11626 D33 0.01284 -0.00078 0.00010 -0.06841 -0.06829 -0.05545 D34 0.89743 -0.00032 0.00002 -0.01103 -0.01102 0.88641 D35 -3.12848 -0.00047 -0.00002 -0.02671 -0.02673 3.12797 D36 -1.06131 -0.00099 0.00001 -0.00894 -0.00889 -1.07020 D37 -2.24182 -0.00028 0.00002 -0.02088 -0.02085 -2.26267 D38 0.01545 -0.00043 -0.00002 -0.03656 -0.03656 -0.02111 D39 2.08262 -0.00095 0.00001 -0.01879 -0.01872 2.06391 D40 0.01504 -0.00005 0.00006 0.01681 0.01686 0.03190 D41 3.12655 0.00034 -0.00005 0.03942 0.03937 -3.11727 D42 -3.12920 -0.00010 0.00006 0.02794 0.02801 -3.10120 D43 -0.01769 0.00029 -0.00005 0.05055 0.05051 0.03282 D44 -2.96966 0.00155 0.00003 0.03336 0.03335 -2.93631 D45 -0.89578 -0.00047 -0.00001 -0.01872 -0.01888 -0.91466 D46 -0.95918 0.00112 0.00003 0.04033 0.04027 -0.91891 D47 1.11471 -0.00090 0.00000 -0.01174 -0.01196 1.10275 D48 1.15665 0.00118 0.00004 0.04490 0.04501 1.20167 D49 -3.05265 -0.00083 0.00000 -0.00717 -0.00722 -3.05986 D50 -0.12307 0.00077 0.00001 0.02741 0.02737 -0.09570 D51 1.80427 0.00146 0.00003 0.02731 0.02726 1.83153 Item Value Threshold Converged? Maximum Force 0.008535 0.000450 NO RMS Force 0.001618 0.000300 NO Maximum Displacement 0.114386 0.001800 NO RMS Displacement 0.020676 0.001200 NO Predicted change in Energy=-7.173578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515285 4.987055 2.000202 2 6 0 -0.175335 4.987820 1.986158 3 6 0 0.455679 6.070051 1.142159 4 6 0 -0.119324 7.421710 1.549515 5 6 0 -1.602290 7.411564 1.611903 6 6 0 -2.181063 6.070342 1.227270 7 1 0 -2.139612 4.274666 2.524642 8 1 0 0.471136 4.285831 2.489821 9 1 0 1.553375 6.023862 1.079583 10 1 0 -3.285096 6.040200 1.281296 11 6 0 -2.367679 8.450752 1.954697 12 1 0 -1.969560 9.427088 2.197363 13 6 0 0.662276 8.462486 1.821860 14 1 0 1.743022 8.423244 1.786497 15 1 0 -3.446532 8.403424 2.011120 16 1 0 0.277785 9.442658 2.075350 17 16 0 -1.611583 5.831200 -0.545763 18 8 0 -2.018912 7.038337 -1.258819 19 8 0 0.046054 5.795358 -0.236328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340024 0.000000 3 C 2.407035 1.510541 0.000000 4 C 2.842424 2.473382 1.524319 0.000000 5 C 2.456948 2.837394 2.501110 1.484312 0.000000 6 C 1.488017 2.402230 2.638115 2.486123 1.510562 7 H 1.082736 2.157994 3.445315 3.864754 3.310882 8 H 2.162709 1.079069 2.236039 3.326643 3.852278 9 H 3.367371 2.209909 1.100448 2.229964 3.488166 10 H 2.181323 3.357819 3.743481 3.464481 2.195855 11 C 3.567330 4.098690 3.781442 2.505633 1.335379 12 H 4.467564 4.792802 4.273749 2.804393 2.130724 13 C 4.105143 3.577973 2.495680 1.329768 2.505349 14 H 4.740214 3.939809 2.758612 2.127807 3.499298 15 H 3.924463 4.729451 4.628928 3.499594 2.131757 16 H 4.803451 4.478711 3.503850 2.125659 2.806208 17 S 2.683988 3.030631 2.679497 3.024360 2.674540 18 O 3.883634 4.258318 3.581323 3.412060 2.924709 19 O 2.844855 2.374989 1.464062 2.421075 2.957215 6 7 8 9 10 6 C 0.000000 7 H 2.215704 0.000000 8 H 3.436957 2.611003 0.000000 9 H 3.737646 4.334286 2.486114 0.000000 10 H 1.105765 2.444412 4.318289 4.842702 0.000000 11 C 2.496062 4.220965 5.068707 4.693643 2.665687 12 H 3.500508 5.165606 5.698689 5.024186 3.747110 13 C 3.763039 5.087466 4.234047 2.700355 4.662770 14 H 4.609482 5.729782 4.385264 2.508530 5.587137 15 H 2.767509 4.361008 5.703670 5.615082 2.478616 16 H 4.258836 5.723094 5.177068 3.782439 4.990126 17 S 1.877537 3.482671 3.992575 3.563121 2.486458 18 O 2.672816 4.686899 5.275313 4.388453 3.008602 19 O 2.679139 3.835699 3.145036 2.013915 3.668745 11 12 13 14 15 11 C 0.000000 12 H 1.081951 0.000000 13 C 3.032888 2.828077 0.000000 14 H 4.114232 3.867787 1.082036 0.000000 15 H 1.081364 1.806660 4.113588 5.194451 0.000000 16 H 2.827881 2.250708 1.082972 1.808193 3.867126 17 S 3.699464 4.536882 4.207105 4.838543 4.064607 18 O 3.527498 4.201638 4.325223 5.034289 3.820218 19 O 4.204499 4.814043 3.424826 3.725225 4.904201 16 17 18 19 16 H 0.000000 17 S 4.845881 0.000000 18 O 4.708742 1.459981 0.000000 19 O 4.324390 1.686652 2.618123 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 -0.369516 0.972121 -1.705149 2 6 0 0.108290 1.907486 -0.873008 3 6 0 0.441461 1.418388 0.516782 4 6 0 1.364302 0.209508 0.414207 5 6 0 0.861754 -0.808001 -0.542509 6 6 0 -0.458220 -0.409357 -1.159396 7 1 0 -0.686111 1.139980 -2.726867 8 1 0 0.245831 2.954131 -1.096629 9 1 0 0.768338 2.203512 1.215151 10 1 0 -0.841405 -1.149881 -1.885694 11 6 0 1.474062 -1.956818 -0.840060 12 1 0 2.400908 -2.272401 -0.379644 13 6 0 2.491501 0.126841 1.114830 14 1 0 2.835259 0.902086 1.786862 15 1 0 1.090833 -2.667593 -1.559284 16 1 0 3.143777 -0.737278 1.089107 17 16 0 -1.617816 -0.283699 0.311893 18 8 0 -1.493429 -1.552320 1.023704 19 8 0 -0.825845 0.978023 1.102863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3533259 1.1286460 0.9752821 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 353.1215994874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000280 -0.004387 -0.008535 Ang= -1.10 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) = -0.318693470007E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002710991 -0.002200043 0.001504581 2 6 0.003665515 -0.000730293 0.000856093 3 6 -0.004368932 -0.002557912 -0.008224111 4 6 -0.002017604 -0.003909666 -0.000691554 5 6 -0.001004117 0.000185864 -0.001179548 6 6 -0.001664305 0.001424937 0.000990502 7 1 0.000435838 -0.000846823 0.000548574 8 1 -0.000392447 -0.000752903 0.000597954 9 1 0.003330489 0.001078975 0.000310175 10 1 0.000397830 0.000665100 -0.000498686 11 6 0.000430084 0.000098963 0.000853143 12 1 -0.000529183 -0.000610042 0.000144815 13 6 0.002639309 0.004593492 -0.000294340 14 1 -0.000326913 0.000515748 -0.000319217 15 1 0.000754636 0.000556485 -0.000782233 16 1 0.000501441 -0.000309820 0.001165883 17 16 -0.004590359 0.002372538 -0.003616078 18 8 0.001360142 -0.002312552 0.000220429 19 8 0.004089570 0.002737951 0.008413620 ------------------------------------------------------------------- Cartesian Forces: Max 0.008413620 RMS 0.002447391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006938885 RMS 0.001280759 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 13 12 14 15 DE= -3.37D-04 DEPred=-7.17D-04 R= 4.70D-01 Trust test= 4.70D-01 RLast= 2.04D-01 DXMaxT set to 5.89D-01 ITU= 0 0 -1 1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00280 0.01539 0.01645 0.01878 Eigenvalues --- 0.02113 0.02158 0.02774 0.02921 0.03299 Eigenvalues --- 0.04327 0.04528 0.04685 0.06177 0.06270 Eigenvalues --- 0.07662 0.08526 0.11364 0.11927 0.12147 Eigenvalues --- 0.14181 0.15748 0.15997 0.15998 0.16009 Eigenvalues --- 0.16082 0.16435 0.19006 0.19877 0.22411 Eigenvalues --- 0.24993 0.25048 0.27829 0.33456 0.33714 Eigenvalues --- 0.33778 0.34513 0.36707 0.37160 0.37230 Eigenvalues --- 0.37233 0.38411 0.39473 0.42030 0.44594 Eigenvalues --- 0.47897 0.51933 0.60181 0.70143 0.75704 Eigenvalues --- 0.80428 RFO step: Lambda=-6.93686021D-04 EMin= 2.36806877D-03 Quartic linear search produced a step of -0.33738. Iteration 1 RMS(Cart)= 0.04103923 RMS(Int)= 0.00249976 Iteration 2 RMS(Cart)= 0.00261952 RMS(Int)= 0.00003562 Iteration 3 RMS(Cart)= 0.00000935 RMS(Int)= 0.00003455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53228 0.00321 -0.00005 0.00539 0.00539 2.53767 R2 2.81194 0.00352 0.00100 0.00651 0.00753 2.81947 R3 2.04608 0.00057 -0.00052 0.00144 0.00091 2.04699 R4 2.85451 0.00204 0.00412 -0.00060 0.00354 2.85805 R5 2.03914 0.00053 -0.00090 0.00230 0.00140 2.04054 R6 2.88055 0.00054 0.00191 -0.00021 0.00167 2.88221 R7 2.07955 0.00326 0.00168 0.00447 0.00615 2.08570 R8 2.76668 -0.00694 -0.01656 -0.00204 -0.01863 2.74805 R9 2.80494 0.00066 -0.00020 0.00149 0.00127 2.80622 R10 2.51290 0.00552 0.00541 -0.00549 -0.00008 2.51282 R11 2.85455 0.00025 -0.00197 0.00616 0.00421 2.85876 R12 2.52350 -0.00029 -0.00180 0.00418 0.00238 2.52588 R13 2.08959 -0.00044 -0.00273 0.00507 0.00235 2.09194 R14 3.54803 0.00149 0.00676 -0.02868 -0.02192 3.52611 R15 2.04459 -0.00071 -0.00100 0.00125 0.00025 2.04484 R16 2.04348 -0.00082 -0.00066 0.00039 -0.00027 2.04321 R17 2.04475 -0.00033 -0.00043 0.00027 -0.00017 2.04459 R18 2.04652 -0.00019 -0.00047 0.00053 0.00006 2.04658 R19 2.75896 -0.00240 0.00001 -0.00321 -0.00320 2.75576 R20 3.18731 0.00349 -0.01224 0.03483 0.02255 3.20987 A1 2.02811 -0.00077 -0.00072 -0.00175 -0.00246 2.02565 A2 2.19203 -0.00057 -0.00085 0.00176 0.00091 2.19294 A3 2.06303 0.00135 0.00155 -0.00002 0.00153 2.06456 A4 2.00863 -0.00042 -0.00160 -0.00039 -0.00199 2.00665 A5 2.20658 -0.00069 -0.00070 0.00173 0.00102 2.20760 A6 2.06760 0.00111 0.00233 -0.00121 0.00111 2.06870 A7 1.90541 0.00042 -0.00397 -0.00271 -0.00670 1.89871 A8 2.00248 0.00003 -0.00203 0.00447 0.00253 2.00500 A9 1.84916 0.00051 0.00070 0.00917 0.00982 1.85898 A10 2.01384 -0.00067 -0.00424 -0.00037 -0.00453 2.00931 A11 1.88857 -0.00068 0.00485 -0.00325 0.00164 1.89021 A12 1.79022 0.00044 0.00630 -0.00701 -0.00076 1.78946 A13 1.96281 0.00020 -0.00206 0.00236 0.00029 1.96310 A14 2.12590 0.00048 0.00121 -0.00030 0.00092 2.12682 A15 2.19442 -0.00068 0.00084 -0.00203 -0.00118 2.19324 A16 1.95861 0.00041 0.00078 -0.00287 -0.00204 1.95658 A17 2.18721 -0.00094 -0.00109 0.00137 0.00026 2.18747 A18 2.13733 0.00053 0.00032 0.00147 0.00177 2.13911 A19 1.92058 0.00024 -0.00222 -0.00386 -0.00614 1.91444 A20 1.98395 0.00017 0.00439 -0.00745 -0.00309 1.98086 A21 1.83598 0.00013 0.00218 0.00400 0.00619 1.84218 A22 1.97612 0.00000 0.00151 -0.00623 -0.00477 1.97135 A23 1.81042 -0.00072 -0.00175 0.01017 0.00846 1.81888 A24 1.92357 0.00011 -0.00473 0.00597 0.00123 1.92481 A25 2.15185 0.00021 0.00118 -0.00077 0.00040 2.15225 A26 2.15456 0.00020 -0.00002 0.00193 0.00189 2.15645 A27 1.97676 -0.00042 -0.00127 -0.00120 -0.00249 1.97427 A28 2.15555 0.00023 0.00027 0.00062 0.00098 2.15652 A29 2.15034 0.00037 0.00066 0.00064 0.00140 2.15174 A30 1.97696 -0.00059 -0.00085 -0.00169 -0.00245 1.97451 A31 1.84552 0.00191 -0.00341 0.01523 0.01176 1.85728 A32 1.69870 -0.00186 -0.00300 0.00000 -0.00301 1.69569 A33 1.96207 -0.00053 0.01833 -0.04097 -0.02255 1.93952 A34 2.03055 0.00249 0.00696 -0.00672 0.00024 2.03078 D1 -0.03487 -0.00013 -0.00293 0.00411 0.00119 -0.03368 D2 3.13696 -0.00019 -0.00428 -0.00087 -0.00517 3.13179 D3 3.11174 -0.00005 -0.00009 0.00527 0.00522 3.11696 D4 0.00039 -0.00011 -0.00143 0.00029 -0.00114 -0.00075 D5 -0.88733 0.00039 -0.00221 -0.00675 -0.00893 -0.89626 D6 -3.12459 0.00005 -0.00595 0.01101 0.00508 -3.11951 D7 1.05265 -0.00027 -0.00411 0.00525 0.00119 1.05384 D8 2.24963 0.00030 -0.00485 -0.00781 -0.01265 2.23698 D9 0.01237 -0.00003 -0.00859 0.00995 0.00136 0.01373 D10 -2.09358 -0.00035 -0.00675 0.00419 -0.00253 -2.09611 D11 0.91928 -0.00005 0.00677 0.00185 0.00862 0.92790 D12 -3.07246 -0.00059 -0.00431 0.00272 -0.00164 -3.07411 D13 -1.11090 0.00027 0.00272 0.00213 0.00482 -1.10608 D14 -2.24999 -0.00003 0.00797 0.00647 0.01444 -2.23555 D15 0.04145 -0.00056 -0.00312 0.00733 0.00418 0.04563 D16 2.00301 0.00029 0.00391 0.00674 0.01065 2.01366 D17 -0.85742 -0.00047 -0.00544 -0.00671 -0.01216 -0.86958 D18 2.27349 -0.00022 -0.00563 -0.00306 -0.00871 2.26478 D19 3.14041 -0.00031 0.00449 -0.01017 -0.00565 3.13477 D20 -0.01186 -0.00006 0.00430 -0.00652 -0.00219 -0.01406 D21 1.14749 -0.00001 -0.00414 0.00095 -0.00320 1.14429 D22 -2.00479 0.00023 -0.00433 0.00460 0.00025 -2.00453 D23 1.06862 0.00046 0.00713 -0.01836 -0.01128 1.05735 D24 -0.97292 0.00005 0.00901 -0.01834 -0.00939 -0.98230 D25 -3.10908 0.00092 0.00813 -0.01265 -0.00453 -3.11361 D26 -0.02131 0.00000 0.00097 0.00291 0.00386 -0.01745 D27 3.12802 0.00018 -0.00246 0.00722 0.00476 3.13278 D28 3.13146 -0.00026 0.00117 -0.00092 0.00024 3.13170 D29 -0.00239 -0.00009 -0.00226 0.00339 0.00113 -0.00126 D30 -0.01317 0.00024 0.00763 0.13391 0.14154 0.12836 D31 3.09831 0.00089 0.02327 0.11525 0.13852 -3.04636 D32 3.11626 0.00052 0.00740 0.13809 0.14548 -3.02145 D33 -0.05545 0.00118 0.02304 0.11943 0.14246 0.08701 D34 0.88641 0.00010 0.00372 0.00222 0.00592 0.89233 D35 3.12797 0.00052 0.00902 -0.01613 -0.00708 3.12089 D36 -1.07020 0.00020 0.00300 -0.00577 -0.00277 -1.07297 D37 -2.26267 -0.00008 0.00703 -0.00196 0.00505 -2.25762 D38 -0.02111 0.00034 0.01234 -0.02030 -0.00795 -0.02906 D39 2.06391 0.00002 0.00632 -0.00994 -0.00364 2.06027 D40 0.03190 -0.00032 -0.00569 -0.07743 -0.08312 -0.05122 D41 -3.11727 -0.00082 -0.01328 -0.08638 -0.09966 3.06625 D42 -3.10120 -0.00013 -0.00945 -0.07268 -0.08213 3.09986 D43 0.03282 -0.00063 -0.01704 -0.08162 -0.09866 -0.06585 D44 -2.93631 0.00028 -0.01125 0.02582 0.01460 -2.92171 D45 -0.91466 -0.00046 0.00637 -0.01401 -0.00758 -0.92224 D46 -0.91891 0.00030 -0.01359 0.02738 0.01386 -0.90504 D47 1.10275 -0.00044 0.00404 -0.01245 -0.00831 1.09443 D48 1.20167 -0.00007 -0.01519 0.02898 0.01380 1.21547 D49 -3.05986 -0.00080 0.00244 -0.01085 -0.00837 -3.06824 D50 -0.09570 0.00012 -0.00923 0.02185 0.01264 -0.08306 D51 1.83153 0.00120 -0.00920 0.02699 0.01788 1.84940 Item Value Threshold Converged? Maximum Force 0.006939 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.237206 0.001800 NO RMS Displacement 0.041020 0.001200 NO Predicted change in Energy=-4.964890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516239 4.988547 2.007230 2 6 0 -0.173449 4.989722 1.991957 3 6 0 0.454434 6.067291 1.136383 4 6 0 -0.119437 7.418805 1.549081 5 6 0 -1.603199 7.411210 1.608887 6 6 0 -2.181651 6.068186 1.221306 7 1 0 -2.140860 4.283300 2.541869 8 1 0 0.475123 4.295657 2.505393 9 1 0 1.555437 6.025800 1.071345 10 1 0 -3.286692 6.040630 1.281224 11 6 0 -2.368413 8.452568 1.950383 12 1 0 -1.967245 9.406841 2.265548 13 6 0 0.662222 8.458793 1.824045 14 1 0 1.732709 8.460472 1.666991 15 1 0 -3.449065 8.435627 1.919744 16 1 0 0.286031 9.401858 2.200874 17 16 0 -1.623065 5.820296 -0.541720 18 8 0 -2.006705 7.024796 -1.268767 19 8 0 0.047119 5.797250 -0.233247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342877 0.000000 3 C 2.409484 1.512415 0.000000 4 C 2.840266 2.469717 1.525202 0.000000 5 C 2.456733 2.838051 2.502646 1.484986 0.000000 6 C 1.492002 2.406213 2.637453 2.486832 1.512792 7 H 1.083219 2.161514 3.448705 3.860462 3.308074 8 H 2.166515 1.079809 2.239040 3.319954 3.850950 9 H 3.374458 2.215859 1.103702 2.230225 3.490745 10 H 2.183683 3.361820 3.744024 3.464480 2.195450 11 C 3.567754 4.100110 3.784258 2.507509 1.336636 12 H 4.448758 4.775301 4.276931 2.807134 2.132199 13 C 4.101445 3.572253 2.497066 1.329725 2.505166 14 H 4.767146 3.973052 2.764570 2.128243 3.497515 15 H 3.952952 4.754907 4.632492 3.501106 2.133842 16 H 4.771057 4.440914 3.504403 2.126438 2.807547 17 S 2.683349 3.034923 2.681984 3.031101 2.675166 18 O 3.888319 4.258483 3.571942 3.414278 2.931387 19 O 2.849179 2.377453 1.454205 2.415341 2.953282 6 7 8 9 10 6 C 0.000000 7 H 2.220668 0.000000 8 H 3.442265 2.616267 0.000000 9 H 3.740336 4.342967 2.493384 0.000000 10 H 1.107007 2.447522 4.323746 4.846699 0.000000 11 C 2.500342 4.217159 5.066916 4.696649 2.666168 12 H 3.504715 5.133922 5.669822 5.026614 3.747160 13 C 3.763763 5.080086 4.222670 2.698860 4.662198 14 H 4.609109 5.763567 4.430589 2.512737 5.585592 15 H 2.774695 4.397756 5.734247 5.618905 2.483965 16 H 4.261734 5.675008 5.118767 3.779550 4.990787 17 S 1.865940 3.484105 4.001476 3.570306 2.477767 18 O 2.673234 4.696248 5.277495 4.377554 3.018179 19 O 2.675172 3.844550 3.152478 2.007292 3.669762 11 12 13 14 15 11 C 0.000000 12 H 1.082082 0.000000 13 C 3.033273 2.829808 0.000000 14 H 4.110909 3.865688 1.081948 0.000000 15 H 1.081219 1.805167 4.112466 5.187995 0.000000 16 H 2.830189 2.254209 1.083002 1.806687 3.868278 17 S 3.700673 4.567550 4.216757 4.807302 4.029025 18 O 3.540098 4.262286 4.329550 4.966192 3.773255 19 O 4.201636 4.830195 3.419738 3.680335 4.880544 16 17 18 19 16 H 0.000000 17 S 4.898373 0.000000 18 O 4.790143 1.458286 0.000000 19 O 4.356056 1.698588 2.607176 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 -0.354877 0.968278 -1.711018 2 6 0 0.127837 1.904614 -0.878203 3 6 0 0.445127 1.415540 0.517337 4 6 0 1.365378 0.203496 0.415703 5 6 0 0.857558 -0.816645 -0.536460 6 6 0 -0.462726 -0.411640 -1.154003 7 1 0 -0.658315 1.132605 -2.737802 8 1 0 0.283782 2.948372 -1.106762 9 1 0 0.778208 2.199266 1.219469 10 1 0 -0.844079 -1.152998 -1.882304 11 6 0 1.464308 -1.971245 -0.828609 12 1 0 2.426160 -2.256407 -0.423116 13 6 0 2.492851 0.117675 1.115423 14 1 0 2.778526 0.829002 1.878978 15 1 0 1.036287 -2.724299 -1.475712 16 1 0 3.204976 -0.689842 0.998424 17 16 0 -1.625430 -0.275070 0.298994 18 8 0 -1.511207 -1.527445 1.037308 19 8 0 -0.815218 0.984317 1.100681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3555208 1.1256964 0.9744952 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 353.0699254837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001935 0.001187 0.003451 Ang= 0.47 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) = -0.315880238339E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000680672 -0.000963182 0.000422654 2 6 -0.000043453 -0.000192433 0.000676400 3 6 -0.003026546 -0.000750549 -0.007754669 4 6 -0.002611436 -0.003995532 0.001394592 5 6 -0.001386014 0.000016420 0.002069642 6 6 -0.002145098 0.001992335 0.002859813 7 1 0.000705717 -0.000386118 0.000108772 8 1 -0.000821534 -0.000406674 0.000198293 9 1 0.002124629 0.000759388 0.000873150 10 1 0.000680692 0.000500061 -0.000353825 11 6 0.001399762 -0.001011153 -0.000719727 12 1 -0.000409403 -0.000310831 -0.001432220 13 6 0.002516573 0.004930463 -0.000082102 14 1 0.000124964 -0.000725453 0.002597651 15 1 0.000784657 -0.000367402 0.001311488 16 1 0.000165527 0.000517687 -0.001862170 17 16 0.000139612 0.000877876 -0.004005704 18 8 0.000180397 -0.001062594 -0.000395486 19 8 0.000940282 0.000577693 0.004093448 ------------------------------------------------------------------- Cartesian Forces: Max 0.007754669 RMS 0.001937413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005478851 RMS 0.001007738 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 13 12 14 16 15 DE= 2.81D-04 DEPred=-4.96D-04 R=-5.67D-01 Trust test=-5.67D-01 RLast= 3.45D-01 DXMaxT set to 2.95D-01 ITU= -1 0 0 -1 1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61687. Iteration 1 RMS(Cart)= 0.02531570 RMS(Int)= 0.00095224 Iteration 2 RMS(Cart)= 0.00099683 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53767 -0.00085 -0.00333 0.00000 -0.00333 2.53434 R2 2.81947 0.00135 -0.00464 0.00000 -0.00464 2.81483 R3 2.04699 -0.00010 -0.00056 0.00000 -0.00056 2.04642 R4 2.85805 0.00108 -0.00218 0.00000 -0.00219 2.85586 R5 2.04054 -0.00014 -0.00086 0.00000 -0.00086 2.03968 R6 2.88221 0.00062 -0.00103 0.00000 -0.00102 2.88119 R7 2.08570 0.00204 -0.00379 0.00000 -0.00379 2.08190 R8 2.74805 -0.00318 0.01149 0.00000 0.01149 2.75954 R9 2.80622 -0.00020 -0.00079 0.00000 -0.00079 2.80543 R10 2.51282 0.00548 0.00005 0.00000 0.00005 2.51287 R11 2.85876 -0.00068 -0.00260 0.00000 -0.00261 2.85616 R12 2.52588 -0.00255 -0.00147 0.00000 -0.00147 2.52441 R13 2.09194 -0.00071 -0.00145 0.00000 -0.00145 2.09049 R14 3.52611 0.00349 0.01352 0.00000 0.01352 3.53963 R15 2.04484 -0.00084 -0.00015 0.00000 -0.00015 2.04469 R16 2.04321 -0.00082 0.00017 0.00000 0.00017 2.04338 R17 2.04459 -0.00025 0.00010 0.00000 0.00010 2.04469 R18 2.04658 -0.00025 -0.00004 0.00000 -0.00004 2.04654 R19 2.75576 -0.00073 0.00198 0.00000 0.00198 2.75774 R20 3.20987 0.00062 -0.01391 0.00000 -0.01391 3.19596 A1 2.02565 -0.00013 0.00152 0.00000 0.00152 2.02717 A2 2.19294 -0.00075 -0.00056 0.00000 -0.00056 2.19238 A3 2.06456 0.00088 -0.00094 0.00000 -0.00094 2.06362 A4 2.00665 0.00009 0.00122 0.00000 0.00123 2.00787 A5 2.20760 -0.00098 -0.00063 0.00000 -0.00063 2.20697 A6 2.06870 0.00089 -0.00068 0.00000 -0.00068 2.06802 A7 1.89871 -0.00020 0.00413 0.00000 0.00414 1.90285 A8 2.00500 0.00010 -0.00156 0.00000 -0.00155 2.00345 A9 1.85898 0.00002 -0.00606 0.00000 -0.00607 1.85292 A10 2.00931 -0.00053 0.00279 0.00000 0.00279 2.01210 A11 1.89021 0.00044 -0.00101 0.00000 -0.00102 1.88919 A12 1.78946 0.00028 0.00047 0.00000 0.00047 1.78994 A13 1.96310 -0.00036 -0.00018 0.00000 -0.00017 1.96293 A14 2.12682 0.00062 -0.00057 0.00000 -0.00057 2.12625 A15 2.19324 -0.00026 0.00073 0.00000 0.00072 2.19396 A16 1.95658 0.00049 0.00126 0.00000 0.00125 1.95783 A17 2.18747 -0.00068 -0.00016 0.00000 -0.00016 2.18731 A18 2.13911 0.00018 -0.00109 0.00000 -0.00109 2.13801 A19 1.91444 -0.00001 0.00379 0.00000 0.00380 1.91824 A20 1.98086 0.00033 0.00190 0.00000 0.00191 1.98277 A21 1.84218 -0.00037 -0.00382 0.00000 -0.00382 1.83836 A22 1.97135 -0.00005 0.00294 0.00000 0.00295 1.97430 A23 1.81888 -0.00002 -0.00522 0.00000 -0.00523 1.81365 A24 1.92481 0.00006 -0.00076 0.00000 -0.00076 1.92404 A25 2.15225 0.00010 -0.00025 0.00000 -0.00024 2.15201 A26 2.15645 0.00001 -0.00117 0.00000 -0.00116 2.15529 A27 1.97427 -0.00011 0.00154 0.00000 0.00154 1.97581 A28 2.15652 0.00010 -0.00060 0.00000 -0.00060 2.15592 A29 2.15174 0.00027 -0.00086 0.00000 -0.00086 2.15087 A30 1.97451 -0.00035 0.00151 0.00000 0.00151 1.97602 A31 1.85728 0.00140 -0.00725 0.00000 -0.00724 1.85004 A32 1.69569 -0.00147 0.00186 0.00000 0.00187 1.69755 A33 1.93952 0.00015 0.01391 0.00000 0.01389 1.95341 A34 2.03078 0.00152 -0.00015 0.00000 -0.00013 2.03065 D1 -0.03368 -0.00025 -0.00073 0.00000 -0.00074 -0.03442 D2 3.13179 -0.00025 0.00319 0.00000 0.00319 3.13498 D3 3.11696 -0.00014 -0.00322 0.00000 -0.00322 3.11374 D4 -0.00075 -0.00015 0.00071 0.00000 0.00070 -0.00005 D5 -0.89626 0.00021 0.00551 0.00000 0.00550 -0.89076 D6 -3.11951 0.00002 -0.00313 0.00000 -0.00314 -3.12265 D7 1.05384 0.00001 -0.00073 0.00000 -0.00074 1.05310 D8 2.23698 0.00011 0.00780 0.00000 0.00780 2.24478 D9 0.01373 -0.00008 -0.00084 0.00000 -0.00084 0.01289 D10 -2.09611 -0.00010 0.00156 0.00000 0.00156 -2.09455 D11 0.92790 0.00024 -0.00531 0.00000 -0.00531 0.92259 D12 -3.07411 -0.00059 0.00101 0.00000 0.00102 -3.07309 D13 -1.10608 -0.00019 -0.00297 0.00000 -0.00298 -1.10906 D14 -2.23555 0.00022 -0.00891 0.00000 -0.00890 -2.24445 D15 0.04563 -0.00062 -0.00258 0.00000 -0.00258 0.04306 D16 2.01366 -0.00021 -0.00657 0.00000 -0.00657 2.00709 D17 -0.86958 -0.00026 0.00750 0.00000 0.00750 -0.86208 D18 2.26478 -0.00002 0.00537 0.00000 0.00537 2.27015 D19 3.13477 0.00023 0.00348 0.00000 0.00349 3.13825 D20 -0.01406 0.00048 0.00135 0.00000 0.00136 -0.01270 D21 1.14429 -0.00010 0.00198 0.00000 0.00198 1.14626 D22 -2.00453 0.00014 -0.00016 0.00000 -0.00016 -2.00469 D23 1.05735 0.00027 0.00696 0.00000 0.00696 1.06430 D24 -0.98230 0.00027 0.00579 0.00000 0.00579 -0.97652 D25 -3.11361 0.00052 0.00280 0.00000 0.00280 -3.11082 D26 -0.01745 0.00024 -0.00238 0.00000 -0.00239 -0.01983 D27 3.13278 0.00036 -0.00293 0.00000 -0.00294 3.12984 D28 3.13170 -0.00002 -0.00015 0.00000 -0.00015 3.13155 D29 -0.00126 0.00010 -0.00070 0.00000 -0.00070 -0.00196 D30 0.12836 -0.00243 -0.08731 0.00000 -0.08731 0.04105 D31 -3.04636 -0.00176 -0.08545 0.00000 -0.08545 -3.13180 D32 -3.02145 -0.00215 -0.08974 0.00000 -0.08974 -3.11119 D33 0.08701 -0.00148 -0.08788 0.00000 -0.08788 -0.00087 D34 0.89233 -0.00015 -0.00365 0.00000 -0.00365 0.88868 D35 3.12089 0.00025 0.00437 0.00000 0.00436 3.12525 D36 -1.07297 0.00029 0.00171 0.00000 0.00170 -1.07126 D37 -2.25762 -0.00027 -0.00311 0.00000 -0.00311 -2.26073 D38 -0.02906 0.00013 0.00491 0.00000 0.00490 -0.02416 D39 2.06027 0.00016 0.00224 0.00000 0.00224 2.06251 D40 -0.05122 0.00101 0.05128 0.00000 0.05128 0.00005 D41 3.06625 0.00108 0.06148 0.00000 0.06148 3.12773 D42 3.09986 0.00114 0.05066 0.00000 0.05066 -3.13266 D43 -0.06585 0.00121 0.06086 0.00000 0.06086 -0.00498 D44 -2.92171 -0.00008 -0.00901 0.00000 -0.00901 -2.93072 D45 -0.92224 -0.00010 0.00467 0.00000 0.00467 -0.91756 D46 -0.90504 -0.00025 -0.00855 0.00000 -0.00856 -0.91361 D47 1.09443 -0.00026 0.00513 0.00000 0.00512 1.09955 D48 1.21547 -0.00028 -0.00851 0.00000 -0.00852 1.20695 D49 -3.06824 -0.00030 0.00517 0.00000 0.00516 -3.06308 D50 -0.08306 -0.00009 -0.00780 0.00000 -0.00780 -0.09086 D51 1.84940 0.00083 -0.01103 0.00000 -0.01104 1.83836 Item Value Threshold Converged? Maximum Force 0.005479 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.145437 0.001800 NO RMS Displacement 0.025313 0.001200 NO Predicted change in Energy=-1.767756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515649 4.987628 2.002912 2 6 0 -0.174613 4.988542 1.988406 3 6 0 0.455217 6.068989 1.139968 4 6 0 -0.119353 7.420604 1.549355 5 6 0 -1.602625 7.411447 1.610750 6 6 0 -2.181281 6.069537 1.224999 7 1 0 -2.140097 4.277964 2.531268 8 1 0 0.472656 4.289568 2.495832 9 1 0 1.554183 6.024595 1.076457 10 1 0 -3.285704 6.040380 1.281276 11 6 0 -2.367942 8.451474 1.953035 12 1 0 -1.968015 9.419768 2.223573 13 6 0 0.662274 8.461077 1.822695 14 1 0 1.740838 8.436261 1.740149 15 1 0 -3.448401 8.415231 1.975915 16 1 0 0.279281 9.428256 2.123912 17 16 0 -1.615976 5.827029 -0.544210 18 8 0 -2.014216 7.033226 -1.262639 19 8 0 0.046480 5.796071 -0.235127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341115 0.000000 3 C 2.407971 1.511257 0.000000 4 C 2.841606 2.471992 1.524660 0.000000 5 C 2.456879 2.837660 2.501708 1.484570 0.000000 6 C 1.489544 2.403759 2.637868 2.486389 1.511413 7 H 1.082921 2.159340 3.446613 3.863126 3.309826 8 H 2.164166 1.079352 2.237188 3.324106 3.851791 9 H 3.370088 2.212192 1.101695 2.230067 3.489165 10 H 2.182233 3.359358 3.743698 3.464486 2.195708 11 C 3.567509 4.099250 3.782531 2.506353 1.335861 12 H 4.460627 4.786164 4.274806 2.805134 2.131294 13 C 4.103738 3.575799 2.496211 1.329752 2.505276 14 H 4.750455 3.951879 2.759894 2.127974 3.499390 15 H 3.935063 4.739203 4.630539 3.500542 2.132561 16 H 4.791199 4.464913 3.504822 2.125957 2.805784 17 S 2.683746 3.032282 2.680456 3.026942 2.674774 18 O 3.885468 4.258424 3.577761 3.412898 2.927256 19 O 2.846514 2.375939 1.460287 2.418880 2.955715 6 7 8 9 10 6 C 0.000000 7 H 2.217605 0.000000 8 H 3.438995 2.613018 0.000000 9 H 3.738686 4.337615 2.488905 0.000000 10 H 1.106241 2.445610 4.320389 4.844245 0.000000 11 C 2.497700 4.219533 5.068046 4.694806 2.665881 12 H 3.502383 5.153876 5.687702 5.024834 3.747599 13 C 3.763310 5.084662 4.229722 2.699781 4.662557 14 H 4.609748 5.742731 4.401637 2.508279 5.587212 15 H 2.769793 4.374593 5.715426 5.616940 2.479700 16 H 4.259507 5.704808 5.155758 3.782519 4.989675 17 S 1.873094 3.483228 3.996001 3.565881 2.483126 18 O 2.673004 4.690528 5.276201 4.384311 3.012297 19 O 2.677623 3.839103 3.147906 2.011379 3.669143 11 12 13 14 15 11 C 0.000000 12 H 1.082001 0.000000 13 C 3.033033 2.828111 0.000000 14 H 4.114319 3.867372 1.082003 0.000000 15 H 1.081309 1.806093 4.113785 5.194634 0.000000 16 H 2.826852 2.249520 1.082983 1.807616 3.865713 17 S 3.699920 4.548883 4.210804 4.826447 4.050631 18 O 3.532295 4.225091 4.326851 5.008560 3.801981 19 O 4.203409 4.820225 3.422877 3.707178 4.895191 16 17 18 19 16 H 0.000000 17 S 4.866181 0.000000 18 O 4.739728 1.459332 0.000000 19 O 4.337284 1.691227 2.613963 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 -0.364058 0.970406 -1.707534 2 6 0 0.115649 1.906292 -0.875314 3 6 0 0.442856 1.417405 0.516743 4 6 0 1.364738 0.207322 0.414656 5 6 0 0.860152 -0.811369 -0.540127 6 6 0 -0.459995 -0.410432 -1.157241 7 1 0 -0.675690 1.136774 -2.731217 8 1 0 0.260186 2.951839 -1.101019 9 1 0 0.772135 2.202118 1.216409 10 1 0 -0.842509 -1.151391 -1.884174 11 6 0 1.470358 -1.962432 -0.835470 12 1 0 2.411161 -2.265983 -0.395614 13 6 0 2.492090 0.123595 1.114876 14 1 0 2.813183 0.876260 1.822777 15 1 0 1.069204 -2.689935 -1.527599 16 1 0 3.167710 -0.720569 1.053409 17 16 0 -1.620714 -0.280409 0.307104 18 8 0 -1.500099 -1.542762 1.029301 19 8 0 -0.821739 0.980600 1.101927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3541413 1.1275318 0.9749751 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 353.1020639599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000817 0.000421 0.001302 Ang= 0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001117 -0.000766 -0.002147 Ang= -0.29 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) = -0.320457968381E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001406058 -0.001721675 0.001092314 2 6 0.002236994 -0.000526025 0.000787430 3 6 -0.003870825 -0.001862973 -0.008076054 4 6 -0.002184260 -0.003889216 0.000124027 5 6 -0.001173486 0.000150553 0.000077089 6 6 -0.001845487 0.001634116 0.001682919 7 1 0.000539662 -0.000668452 0.000381713 8 1 -0.000557131 -0.000618710 0.000445866 9 1 0.002864154 0.000952994 0.000523501 10 1 0.000507947 0.000599163 -0.000443623 11 6 0.000801132 -0.000364206 0.000234813 12 1 -0.000514047 -0.000511596 -0.000463471 13 6 0.002547733 0.004661150 -0.000239642 14 1 -0.000240925 0.000101627 0.000831653 15 1 0.000810917 0.000228876 0.000030691 16 1 0.000459638 -0.000050075 -0.000017914 17 16 -0.002769317 0.001798633 -0.003744084 18 8 0.000904782 -0.001834091 -0.000008686 19 8 0.002888577 0.001919907 0.006781457 ------------------------------------------------------------------- Cartesian Forces: Max 0.008076054 RMS 0.002121596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005528087 RMS 0.001072071 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 13 12 14 16 15 17 ITU= 0 -1 0 0 -1 1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01378 0.01644 0.01706 0.01845 Eigenvalues --- 0.02077 0.02158 0.02725 0.02867 0.03207 Eigenvalues --- 0.04353 0.04496 0.04707 0.06161 0.06258 Eigenvalues --- 0.07620 0.08176 0.11275 0.11875 0.11992 Eigenvalues --- 0.14119 0.15529 0.15998 0.15999 0.16005 Eigenvalues --- 0.16080 0.16333 0.18932 0.20034 0.22333 Eigenvalues --- 0.24579 0.24994 0.25267 0.33498 0.33711 Eigenvalues --- 0.33747 0.34252 0.36765 0.37158 0.37227 Eigenvalues --- 0.37230 0.38408 0.38867 0.42019 0.43897 Eigenvalues --- 0.47194 0.51463 0.56718 0.71493 0.74806 Eigenvalues --- 0.80080 RFO step: Lambda=-5.71326183D-04 EMin= 2.36779290D-03 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.01040730 RMS(Int)= 0.00010560 Iteration 2 RMS(Cart)= 0.00012478 RMS(Int)= 0.00003807 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53434 0.00165 0.00000 0.00690 0.00693 2.54127 R2 2.81483 0.00268 0.00000 0.01050 0.01050 2.82533 R3 2.04642 0.00031 0.00000 0.00164 0.00164 2.04806 R4 2.85586 0.00168 0.00000 0.00649 0.00651 2.86238 R5 2.03968 0.00028 0.00000 0.00147 0.00147 2.04115 R6 2.88119 0.00057 0.00000 0.00335 0.00333 2.88452 R7 2.08190 0.00279 0.00000 0.01123 0.01123 2.09313 R8 2.75954 -0.00553 0.00000 -0.04095 -0.04097 2.71857 R9 2.80543 0.00034 0.00000 0.00136 0.00136 2.80679 R10 2.51287 0.00543 0.00000 0.00564 0.00564 2.51850 R11 2.85616 -0.00011 0.00000 0.00377 0.00380 2.85995 R12 2.52441 -0.00118 0.00000 -0.00338 -0.00338 2.52103 R13 2.09049 -0.00055 0.00000 0.00095 0.00095 2.09144 R14 3.53963 0.00223 0.00000 -0.01242 -0.01242 3.52721 R15 2.04469 -0.00076 0.00000 -0.00112 -0.00112 2.04356 R16 2.04338 -0.00082 0.00000 -0.00156 -0.00156 2.04182 R17 2.04469 -0.00031 0.00000 -0.00078 -0.00078 2.04391 R18 2.04654 -0.00021 0.00000 -0.00043 -0.00043 2.04611 R19 2.75774 -0.00176 0.00000 -0.00763 -0.00763 2.75011 R20 3.19596 0.00238 0.00000 0.01777 0.01774 3.21370 A1 2.02717 -0.00053 0.00000 -0.00350 -0.00355 2.02362 A2 2.19238 -0.00064 0.00000 -0.00276 -0.00274 2.18964 A3 2.06362 0.00117 0.00000 0.00624 0.00626 2.06988 A4 2.00787 -0.00022 0.00000 -0.00353 -0.00355 2.00432 A5 2.20697 -0.00080 0.00000 -0.00238 -0.00237 2.20460 A6 2.06802 0.00103 0.00000 0.00600 0.00601 2.07403 A7 1.90285 0.00018 0.00000 -0.01108 -0.01119 1.89166 A8 2.00345 0.00005 0.00000 0.00398 0.00384 2.00729 A9 1.85292 0.00032 0.00000 0.01397 0.01398 1.86690 A10 2.01210 -0.00062 0.00000 -0.01120 -0.01121 2.00090 A11 1.88919 -0.00025 0.00000 0.00588 0.00594 1.89513 A12 1.78994 0.00037 0.00000 0.00239 0.00235 1.79228 A13 1.96293 -0.00002 0.00000 -0.00103 -0.00111 1.96182 A14 2.12625 0.00054 0.00000 0.00326 0.00327 2.12952 A15 2.19396 -0.00052 0.00000 -0.00213 -0.00212 2.19185 A16 1.95783 0.00044 0.00000 -0.00180 -0.00181 1.95602 A17 2.18731 -0.00084 0.00000 -0.00249 -0.00249 2.18482 A18 2.13801 0.00039 0.00000 0.00428 0.00428 2.14229 A19 1.91824 0.00015 0.00000 -0.00821 -0.00828 1.90996 A20 1.98277 0.00023 0.00000 0.00180 0.00179 1.98457 A21 1.83836 -0.00006 0.00000 0.00724 0.00724 1.84560 A22 1.97430 -0.00002 0.00000 -0.00513 -0.00515 1.96915 A23 1.81365 -0.00045 0.00000 0.00753 0.00759 1.82124 A24 1.92404 0.00009 0.00000 -0.00179 -0.00181 1.92223 A25 2.15201 0.00018 0.00000 0.00219 0.00219 2.15420 A26 2.15529 0.00012 0.00000 0.00302 0.00302 2.15831 A27 1.97581 -0.00030 0.00000 -0.00525 -0.00526 1.97056 A28 2.15592 0.00018 0.00000 0.00220 0.00220 2.15812 A29 2.15087 0.00034 0.00000 0.00323 0.00323 2.15410 A30 1.97602 -0.00050 0.00000 -0.00539 -0.00539 1.97063 A31 1.85004 0.00171 0.00000 0.01587 0.01583 1.86587 A32 1.69755 -0.00171 0.00000 -0.00765 -0.00767 1.68988 A33 1.95341 -0.00027 0.00000 -0.01494 -0.01481 1.93860 A34 2.03065 0.00211 0.00000 0.00767 0.00763 2.03828 D1 -0.03442 -0.00018 0.00000 -0.00206 -0.00205 -0.03647 D2 3.13498 -0.00021 0.00000 -0.00593 -0.00595 3.12903 D3 3.11374 -0.00008 0.00000 0.00119 0.00122 3.11496 D4 -0.00005 -0.00012 0.00000 -0.00268 -0.00268 -0.00272 D5 -0.89076 0.00032 0.00000 -0.01054 -0.01049 -0.90125 D6 -3.12265 0.00004 0.00000 0.00182 0.00188 -3.12077 D7 1.05310 -0.00017 0.00000 -0.00187 -0.00183 1.05127 D8 2.24478 0.00023 0.00000 -0.01357 -0.01356 2.23122 D9 0.01289 -0.00005 0.00000 -0.00121 -0.00119 0.01170 D10 -2.09455 -0.00026 0.00000 -0.00490 -0.00490 -2.09945 D11 0.92259 0.00006 0.00000 0.01635 0.01629 0.93888 D12 -3.07309 -0.00059 0.00000 -0.00599 -0.00607 -3.07916 D13 -1.10906 0.00009 0.00000 0.00758 0.00758 -1.10147 D14 -2.24445 0.00007 0.00000 0.01976 0.01974 -2.22471 D15 0.04306 -0.00058 0.00000 -0.00258 -0.00262 0.04044 D16 2.00709 0.00010 0.00000 0.01099 0.01104 2.01812 D17 -0.86208 -0.00039 0.00000 -0.02019 -0.02014 -0.88223 D18 2.27015 -0.00014 0.00000 -0.00900 -0.00893 2.26122 D19 3.13825 -0.00010 0.00000 -0.00590 -0.00599 3.13227 D20 -0.01270 0.00015 0.00000 0.00529 0.00523 -0.00747 D21 1.14626 -0.00005 0.00000 -0.00637 -0.00639 1.13987 D22 -2.00469 0.00020 0.00000 0.00482 0.00482 -1.99987 D23 1.06430 0.00039 0.00000 -0.00928 -0.00930 1.05500 D24 -0.97652 0.00013 0.00000 -0.00651 -0.00654 -0.98306 D25 -3.11082 0.00076 0.00000 0.00237 0.00235 -3.10847 D26 -0.01983 0.00009 0.00000 0.00735 0.00735 -0.01248 D27 3.12984 0.00025 0.00000 0.01025 0.01025 3.14009 D28 3.13155 -0.00017 0.00000 -0.00439 -0.00437 3.12718 D29 -0.00196 -0.00002 0.00000 -0.00149 -0.00148 -0.00344 D30 0.04105 -0.00078 0.00000 -0.03835 -0.03835 0.00270 D31 -3.13180 -0.00012 0.00000 -0.03664 -0.03664 3.11474 D32 -3.11119 -0.00050 0.00000 -0.02560 -0.02560 -3.13679 D33 -0.00087 0.00016 0.00000 -0.02389 -0.02388 -0.02475 D34 0.88868 0.00000 0.00000 0.00758 0.00756 0.89624 D35 3.12525 0.00042 0.00000 -0.00087 -0.00083 3.12443 D36 -1.07126 0.00024 0.00000 -0.00098 -0.00095 -1.07222 D37 -2.26073 -0.00015 0.00000 0.00474 0.00472 -2.25602 D38 -0.02416 0.00026 0.00000 -0.00371 -0.00368 -0.02784 D39 2.06251 0.00008 0.00000 -0.00382 -0.00380 2.05871 D40 0.00005 0.00019 0.00000 0.00561 0.00561 0.00566 D41 3.12773 -0.00009 0.00000 0.00199 0.00198 3.12972 D42 -3.13266 0.00036 0.00000 0.00883 0.00883 -3.12383 D43 -0.00498 0.00008 0.00000 0.00520 0.00520 0.00022 D44 -2.93072 0.00014 0.00000 0.00932 0.00936 -2.92136 D45 -0.91756 -0.00032 0.00000 -0.00526 -0.00521 -0.92278 D46 -0.91361 0.00009 0.00000 0.00629 0.00634 -0.90727 D47 1.09955 -0.00037 0.00000 -0.00828 -0.00823 1.09132 D48 1.20695 -0.00015 0.00000 0.00370 0.00374 1.21069 D49 -3.06308 -0.00061 0.00000 -0.01088 -0.01084 -3.07391 D50 -0.09086 0.00004 0.00000 0.01022 0.01023 -0.08063 D51 1.83836 0.00106 0.00000 0.01998 0.02005 1.85841 Item Value Threshold Converged? Maximum Force 0.005528 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.056133 0.001800 NO RMS Displacement 0.010426 0.001200 NO Predicted change in Energy=-2.894155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516793 4.986332 2.005952 2 6 0 -0.172137 4.989081 1.987841 3 6 0 0.450373 6.066651 1.124328 4 6 0 -0.120931 7.416013 1.551874 5 6 0 -1.604969 7.408880 1.612413 6 6 0 -2.183804 6.067442 1.217519 7 1 0 -2.136847 4.279453 2.544887 8 1 0 0.475957 4.296172 2.504107 9 1 0 1.555508 6.033175 1.057843 10 1 0 -3.288783 6.042980 1.274971 11 6 0 -2.365186 8.449476 1.957340 12 1 0 -1.964110 9.417165 2.225957 13 6 0 0.661496 8.458851 1.828423 14 1 0 1.741122 8.430318 1.769853 15 1 0 -3.444966 8.419972 1.982917 16 1 0 0.280265 9.432322 2.110164 17 16 0 -1.626614 5.824632 -0.547268 18 8 0 -2.006711 7.023301 -1.279799 19 8 0 0.044184 5.805434 -0.230798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344781 0.000000 3 C 2.411242 1.514705 0.000000 4 C 2.838656 2.466311 1.526420 0.000000 5 C 2.455888 2.837143 2.502845 1.485290 0.000000 6 C 1.495102 2.408955 2.635825 2.487143 1.513422 7 H 1.083788 2.161934 3.450474 3.858497 3.308430 8 H 2.166917 1.080129 2.244781 3.316087 3.848938 9 H 3.381393 2.222563 1.107639 2.228621 3.491236 10 H 2.188787 3.366359 3.742264 3.463695 2.194260 11 C 3.565880 4.096917 3.781419 2.503823 1.334071 12 H 4.458786 4.782864 4.274254 2.802910 2.130405 13 C 4.103029 3.572067 2.502587 1.332735 2.507183 14 H 4.746661 3.943373 2.769414 2.131566 3.502064 15 H 3.938054 4.741566 4.631302 3.498991 2.131940 16 H 4.796573 4.467888 3.511203 2.130294 2.810015 17 S 2.689561 3.039807 2.677066 3.034134 2.678532 18 O 3.896848 4.263940 3.568230 3.424728 2.945329 19 O 2.847916 2.373939 1.438607 2.408141 2.947571 6 7 8 9 10 6 C 0.000000 7 H 2.227333 0.000000 8 H 3.444856 2.613176 0.000000 9 H 3.742876 4.349750 2.504853 0.000000 10 H 1.106742 2.459608 4.328439 4.849164 0.000000 11 C 2.500864 4.217397 5.061718 4.692488 2.666436 12 H 3.505118 5.150498 5.679424 5.020317 3.747567 13 C 3.766666 5.080493 4.221240 2.697583 4.663416 14 H 4.614467 5.733149 4.385309 2.507530 5.589655 15 H 2.776826 4.378457 5.714106 5.617588 2.485090 16 H 4.265076 5.708194 5.154952 3.779924 4.992324 17 S 1.866519 3.494186 4.008476 3.570122 2.476093 18 O 2.679856 4.708913 5.283826 4.374279 3.021852 19 O 2.670244 3.845769 3.153411 1.999139 3.665029 11 12 13 14 15 11 C 0.000000 12 H 1.081406 0.000000 13 C 3.029441 2.823155 0.000000 14 H 4.110631 3.861430 1.081590 0.000000 15 H 1.080485 1.801776 4.109551 5.190473 0.000000 16 H 2.826262 2.247411 1.082757 1.803865 3.862433 17 S 3.702480 4.550931 4.221192 4.847711 4.055125 18 O 3.555495 4.245318 4.340642 5.032527 3.829437 19 O 4.193324 4.807649 3.414979 3.711094 4.889838 16 17 18 19 16 H 0.000000 17 S 4.869657 0.000000 18 O 4.746102 1.455295 0.000000 19 O 4.323211 1.700614 2.605720 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 -0.342355 0.980397 -1.709376 2 6 0 0.145152 1.908944 -0.867608 3 6 0 0.446351 1.406139 0.529101 4 6 0 1.366679 0.193615 0.416217 5 6 0 0.854150 -0.818828 -0.542093 6 6 0 -0.464923 -0.403456 -1.156876 7 1 0 -0.637433 1.156588 -2.737228 8 1 0 0.313029 2.951806 -1.093299 9 1 0 0.789177 2.181375 1.242083 10 1 0 -0.849849 -1.141372 -1.886389 11 6 0 1.455950 -1.972495 -0.836432 12 1 0 2.390153 -2.287430 -0.392002 13 6 0 2.494274 0.094602 1.119714 14 1 0 2.836185 0.850618 1.813525 15 1 0 1.055190 -2.696993 -1.530653 16 1 0 3.151215 -0.764956 1.075551 17 16 0 -1.629734 -0.267739 0.295257 18 8 0 -1.534441 -1.518792 1.032596 19 8 0 -0.803508 0.981376 1.100956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3565526 1.1230377 0.9736797 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 353.0476589314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001233 0.001854 0.005835 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322095598899E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002482313 -0.000284003 -0.000875473 2 6 -0.002425670 -0.000612120 0.000235503 3 6 0.000495432 -0.000008304 0.002041736 4 6 -0.000431649 0.000404961 0.000337876 5 6 0.000849368 -0.001658320 -0.001547316 6 6 -0.001500624 0.001137814 0.004753228 7 1 0.000632856 0.000311219 -0.000306953 8 1 -0.000795191 0.000058281 -0.000114974 9 1 0.000811509 0.000238478 0.001279246 10 1 0.000724787 0.000077740 -0.000069311 11 6 -0.000738677 0.000929744 0.000441340 12 1 -0.000092684 -0.000275752 -0.000134824 13 6 0.000413146 0.001338605 -0.000851576 14 1 -0.000279378 -0.000157327 0.000047402 15 1 0.000297348 -0.000045836 0.000006952 16 1 0.000042577 -0.000510794 0.000618588 17 16 0.000407103 -0.001240327 -0.001698570 18 8 -0.000458240 0.000848296 -0.001065039 19 8 -0.000434325 -0.000552356 -0.003097836 ------------------------------------------------------------------- Cartesian Forces: Max 0.004753228 RMS 0.001157095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003225378 RMS 0.000631121 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 13 12 14 16 15 17 18 DE= -1.64D-04 DEPred=-2.89D-04 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 4.9558D-01 3.2154D-01 Trust test= 5.66D-01 RLast= 1.07D-01 DXMaxT set to 3.22D-01 ITU= 1 0 -1 0 0 -1 1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.01522 0.01641 0.01763 0.01963 Eigenvalues --- 0.02038 0.02157 0.02782 0.02847 0.03640 Eigenvalues --- 0.04364 0.04526 0.04908 0.06228 0.07305 Eigenvalues --- 0.07431 0.07829 0.11155 0.11674 0.11941 Eigenvalues --- 0.13992 0.15181 0.15998 0.16000 0.16012 Eigenvalues --- 0.16082 0.16264 0.18848 0.19958 0.21759 Eigenvalues --- 0.24933 0.25076 0.27625 0.33642 0.33725 Eigenvalues --- 0.33750 0.34383 0.36787 0.37158 0.37222 Eigenvalues --- 0.37231 0.38296 0.39161 0.41943 0.43120 Eigenvalues --- 0.46673 0.51996 0.58623 0.71447 0.74422 Eigenvalues --- 0.80556 RFO step: Lambda=-1.39554977D-04 EMin= 2.40433994D-03 Quartic linear search produced a step of -0.29978. Iteration 1 RMS(Cart)= 0.01085004 RMS(Int)= 0.00012610 Iteration 2 RMS(Cart)= 0.00013978 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54127 -0.00271 -0.00208 -0.00103 -0.00310 2.53817 R2 2.82533 -0.00030 -0.00315 -0.00022 -0.00336 2.82197 R3 2.04806 -0.00072 -0.00049 -0.00038 -0.00087 2.04719 R4 2.86238 0.00051 -0.00195 -0.00068 -0.00263 2.85974 R5 2.04115 -0.00057 -0.00044 -0.00020 -0.00064 2.04051 R6 2.88452 0.00062 -0.00100 0.00015 -0.00084 2.88368 R7 2.09313 0.00073 -0.00337 0.00432 0.00095 2.09408 R8 2.71857 0.00323 0.01228 0.00081 0.01310 2.73167 R9 2.80679 -0.00025 -0.00041 -0.00041 -0.00081 2.80598 R10 2.51850 0.00059 -0.00169 0.00264 0.00095 2.51945 R11 2.85995 -0.00085 -0.00114 -0.00182 -0.00296 2.85699 R12 2.52103 0.00086 0.00101 0.00004 0.00106 2.52208 R13 2.09144 -0.00073 -0.00028 -0.00178 -0.00206 2.08938 R14 3.52721 0.00276 0.00372 0.01341 0.01713 3.54434 R15 2.04356 -0.00031 0.00034 -0.00097 -0.00063 2.04293 R16 2.04182 -0.00030 0.00047 -0.00105 -0.00059 2.04124 R17 2.04391 -0.00028 0.00023 -0.00075 -0.00052 2.04339 R18 2.04611 -0.00031 0.00013 -0.00066 -0.00053 2.04558 R19 2.75011 0.00135 0.00229 -0.00177 0.00051 2.75062 R20 3.21370 0.00033 -0.00532 0.00230 -0.00303 3.21067 A1 2.02362 0.00065 0.00106 0.00148 0.00255 2.02617 A2 2.18964 -0.00061 0.00082 -0.00413 -0.00331 2.18634 A3 2.06988 -0.00005 -0.00188 0.00265 0.00077 2.07065 A4 2.00432 0.00025 0.00107 0.00081 0.00187 2.00619 A5 2.20460 -0.00069 0.00071 -0.00472 -0.00400 2.20060 A6 2.07403 0.00045 -0.00180 0.00386 0.00206 2.07609 A7 1.89166 -0.00002 0.00336 0.00286 0.00621 1.89787 A8 2.00729 0.00003 -0.00115 0.00090 -0.00020 2.00709 A9 1.86690 -0.00039 -0.00419 -0.00116 -0.00534 1.86156 A10 2.00090 -0.00024 0.00336 -0.00493 -0.00156 1.99933 A11 1.89513 0.00018 -0.00178 -0.00285 -0.00463 1.89051 A12 1.79228 0.00045 -0.00070 0.00512 0.00441 1.79670 A13 1.96182 -0.00047 0.00033 0.00020 0.00054 1.96235 A14 2.12952 0.00043 -0.00098 0.00133 0.00035 2.12987 A15 2.19185 0.00005 0.00063 -0.00154 -0.00090 2.19095 A16 1.95602 0.00049 0.00054 0.00193 0.00246 1.95848 A17 2.18482 -0.00015 0.00075 -0.00209 -0.00133 2.18348 A18 2.14229 -0.00034 -0.00128 0.00015 -0.00112 2.14117 A19 1.90996 0.00012 0.00248 0.00447 0.00692 1.91688 A20 1.98457 0.00024 -0.00054 0.00289 0.00234 1.98690 A21 1.84560 -0.00033 -0.00217 -0.00540 -0.00755 1.83805 A22 1.96915 0.00000 0.00154 0.00011 0.00165 1.97080 A23 1.82124 0.00020 -0.00228 -0.00349 -0.00576 1.81549 A24 1.92223 -0.00026 0.00054 0.00048 0.00102 1.92325 A25 2.15420 -0.00001 -0.00066 0.00074 0.00008 2.15428 A26 2.15831 -0.00005 -0.00091 0.00073 -0.00018 2.15814 A27 1.97056 0.00005 0.00158 -0.00149 0.00009 1.97064 A28 2.15812 -0.00014 -0.00066 0.00043 -0.00025 2.15788 A29 2.15410 -0.00001 -0.00097 0.00106 0.00007 2.15417 A30 1.97063 0.00017 0.00162 -0.00119 0.00041 1.97103 A31 1.86587 0.00055 -0.00475 0.00611 0.00138 1.86724 A32 1.68988 -0.00036 0.00230 -0.00200 0.00029 1.69017 A33 1.93860 0.00023 0.00444 -0.00097 0.00343 1.94204 A34 2.03828 -0.00043 -0.00229 0.00186 -0.00041 2.03787 D1 -0.03647 -0.00012 0.00062 -0.00173 -0.00112 -0.03759 D2 3.12903 -0.00040 0.00178 0.00044 0.00221 3.13124 D3 3.11496 0.00025 -0.00037 -0.00308 -0.00344 3.11152 D4 -0.00272 -0.00003 0.00080 -0.00091 -0.00011 -0.00283 D5 -0.90125 0.00051 0.00314 0.00758 0.01074 -0.89051 D6 -3.12077 0.00023 -0.00056 0.00153 0.00095 -3.11982 D7 1.05127 0.00063 0.00055 0.00290 0.00344 1.05471 D8 2.23122 0.00017 0.00406 0.00879 0.01287 2.24409 D9 0.01170 -0.00012 0.00036 0.00274 0.00308 0.01478 D10 -2.09945 0.00029 0.00147 0.00411 0.00557 -2.09388 D11 0.93888 -0.00033 -0.00488 -0.00345 -0.00833 0.93054 D12 -3.07916 -0.00065 0.00182 -0.00697 -0.00514 -3.08430 D13 -1.10147 -0.00033 -0.00227 -0.00097 -0.00325 -1.10472 D14 -2.22471 -0.00009 -0.00592 -0.00557 -0.01150 -2.23621 D15 0.04044 -0.00041 0.00079 -0.00910 -0.00830 0.03214 D16 2.01812 -0.00009 -0.00331 -0.00309 -0.00641 2.01171 D17 -0.88223 0.00061 0.00604 0.00217 0.00821 -0.87402 D18 2.26122 0.00033 0.00268 0.00812 0.01079 2.27201 D19 3.13227 0.00077 0.00179 0.00247 0.00430 3.13657 D20 -0.00747 0.00049 -0.00157 0.00842 0.00688 -0.00059 D21 1.13987 0.00023 0.00192 0.00081 0.00274 1.14261 D22 -1.99987 -0.00005 -0.00145 0.00676 0.00532 -1.99455 D23 1.05500 -0.00018 0.00279 -0.00267 0.00012 1.05512 D24 -0.98306 -0.00005 0.00196 -0.00396 -0.00199 -0.98504 D25 -3.10847 -0.00010 -0.00070 0.00036 -0.00034 -3.10881 D26 -0.01248 0.00010 -0.00220 0.00353 0.00133 -0.01115 D27 3.14009 -0.00025 -0.00307 0.00420 0.00113 3.14121 D28 3.12718 0.00039 0.00131 -0.00267 -0.00136 3.12582 D29 -0.00344 0.00005 0.00044 -0.00200 -0.00156 -0.00500 D30 0.00270 0.00009 0.01150 0.00524 0.01674 0.01944 D31 3.11474 0.00078 0.01098 0.01886 0.02985 -3.13860 D32 -3.13679 -0.00022 0.00767 0.01200 0.01967 -3.11712 D33 -0.02475 0.00047 0.00716 0.02562 0.03278 0.00803 D34 0.89624 -0.00069 -0.00227 -0.00845 -0.01074 0.88551 D35 3.12443 -0.00028 0.00025 -0.00093 -0.00070 3.12373 D36 -1.07222 -0.00047 0.00029 -0.00248 -0.00221 -1.07443 D37 -2.25602 -0.00036 -0.00141 -0.00912 -0.01054 -2.26656 D38 -0.02784 0.00005 0.00110 -0.00160 -0.00050 -0.02834 D39 2.05871 -0.00014 0.00114 -0.00315 -0.00201 2.05669 D40 0.00566 0.00024 -0.00168 0.03055 0.02887 0.03453 D41 3.12972 0.00022 -0.00059 0.02901 0.02842 -3.12505 D42 -3.12383 -0.00014 -0.00265 0.03128 0.02863 -3.09521 D43 0.00022 -0.00017 -0.00156 0.02974 0.02818 0.02840 D44 -2.92136 -0.00019 -0.00281 -0.00318 -0.00600 -2.92736 D45 -0.92278 0.00007 0.00156 -0.00335 -0.00181 -0.92458 D46 -0.90727 -0.00010 -0.00190 -0.00194 -0.00385 -0.91111 D47 1.09132 0.00015 0.00247 -0.00211 0.00035 1.09167 D48 1.21069 -0.00012 -0.00112 -0.00359 -0.00472 1.20596 D49 -3.07391 0.00013 0.00325 -0.00377 -0.00053 -3.07444 D50 -0.08063 0.00002 -0.00307 0.00423 0.00115 -0.07947 D51 1.85841 0.00053 -0.00601 0.00980 0.00377 1.86218 Item Value Threshold Converged? Maximum Force 0.003225 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.063168 0.001800 NO RMS Displacement 0.010838 0.001200 NO Predicted change in Energy=-1.093674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517013 4.983027 2.003153 2 6 0 -0.173984 4.984946 1.986051 3 6 0 0.451919 6.066667 1.132684 4 6 0 -0.120653 7.416737 1.554669 5 6 0 -1.604326 7.409565 1.613661 6 6 0 -2.185281 6.068804 1.225645 7 1 0 -2.134789 4.269355 2.534778 8 1 0 0.469550 4.284104 2.496577 9 1 0 1.557933 6.034149 1.072248 10 1 0 -3.289193 6.045046 1.282923 11 6 0 -2.363985 8.453020 1.953302 12 1 0 -1.963726 9.428355 2.192530 13 6 0 0.660520 8.462554 1.825885 14 1 0 1.739060 8.439716 1.751906 15 1 0 -3.442442 8.417403 2.002722 16 1 0 0.278953 9.428980 2.129492 17 16 0 -1.623571 5.826159 -0.547326 18 8 0 -2.007333 7.022408 -1.282439 19 8 0 0.045417 5.806656 -0.229934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343140 0.000000 3 C 2.410121 1.513311 0.000000 4 C 2.841461 2.470333 1.525975 0.000000 5 C 2.459148 2.839600 2.502570 1.484863 0.000000 6 C 1.493322 2.407962 2.638839 2.487543 1.511855 7 H 1.083329 2.158223 3.447790 3.863078 3.315232 8 H 2.162960 1.079792 2.244559 3.323991 3.853441 9 H 3.380345 2.221576 1.108141 2.227539 3.490670 10 H 2.187975 3.364926 3.744190 3.463384 2.193189 11 C 3.572211 4.101794 3.781192 2.503064 1.334629 12 H 4.471728 4.794757 4.273121 2.801855 2.130674 13 C 4.108550 3.579918 2.502862 1.333238 2.506662 14 H 4.755400 3.956007 2.769753 2.131647 3.501222 15 H 3.937285 4.739711 4.631304 3.498052 2.132083 16 H 4.796660 4.469358 3.511224 2.130546 2.809067 17 S 2.688339 3.037587 2.681032 3.034318 2.679068 18 O 3.898025 4.265612 3.576895 3.429904 2.949526 19 O 2.847144 2.373591 1.445537 2.409305 2.947849 6 7 8 9 10 6 C 0.000000 7 H 2.225848 0.000000 8 H 3.442172 2.604661 0.000000 9 H 3.746516 4.346226 2.505184 0.000000 10 H 1.105652 2.460258 4.324583 4.851714 0.000000 11 C 2.499181 4.230094 5.069904 4.691336 2.665287 12 H 3.502933 5.173169 5.698824 5.017743 3.745802 13 C 3.766817 5.089126 4.236241 2.696380 4.662552 14 H 4.615043 5.745563 4.408548 2.506290 5.589071 15 H 2.774927 4.381706 5.712419 5.616888 2.483883 16 H 4.263821 5.710703 5.161475 3.778681 4.989925 17 S 1.875585 3.490608 4.003053 3.576066 2.484355 18 O 2.689147 4.708152 5.283391 4.385468 3.029767 19 O 2.676462 3.841904 3.151495 2.008765 3.669495 11 12 13 14 15 11 C 0.000000 12 H 1.081072 0.000000 13 C 3.027203 2.820260 0.000000 14 H 4.108006 3.857743 1.081315 0.000000 15 H 1.080176 1.801292 4.107020 5.187617 0.000000 16 H 2.822882 2.243565 1.082474 1.803643 3.858515 17 S 3.701587 4.538538 4.218978 4.839879 4.065167 18 O 3.555822 4.226807 4.342020 5.025084 3.846795 19 O 4.192252 4.798093 3.414460 3.705282 4.895499 16 17 18 19 16 H 0.000000 17 S 4.874963 0.000000 18 O 4.760248 1.455567 0.000000 19 O 4.329279 1.699011 2.607604 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 -0.354861 0.988335 -1.703698 2 6 0 0.128657 1.914896 -0.860063 3 6 0 0.445432 1.408736 0.530464 4 6 0 1.368040 0.198900 0.413448 5 6 0 0.858383 -0.811523 -0.547860 6 6 0 -0.459388 -0.400251 -1.164333 7 1 0 -0.660857 1.172504 -2.726463 8 1 0 0.280165 2.960547 -1.082798 9 1 0 0.790387 2.183626 1.243576 10 1 0 -0.840857 -1.136307 -1.895886 11 6 0 1.464087 -1.963387 -0.843779 12 1 0 2.384802 -2.288537 -0.379799 13 6 0 2.494925 0.098094 1.118779 14 1 0 2.826473 0.844066 1.827893 15 1 0 1.079167 -2.675651 -1.558829 16 1 0 3.166829 -0.747936 1.051481 17 16 0 -1.626556 -0.276808 0.298643 18 8 0 -1.528257 -1.532529 1.028148 19 8 0 -0.805851 0.971755 1.107452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3543490 1.1226771 0.9729621 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9444653200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002295 -0.000878 -0.002472 Ang= -0.40 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) = -0.322983121375E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412246 -0.000303575 -0.000389207 2 6 -0.000387739 -0.000416527 0.000371147 3 6 -0.000258416 0.000027707 -0.001345627 4 6 -0.000075674 0.000635675 -0.000295293 5 6 0.000410019 -0.001209859 -0.000466065 6 6 -0.000619492 0.000799951 0.002295704 7 1 0.000191152 0.000096086 -0.000082484 8 1 -0.000284573 -0.000001793 -0.000030266 9 1 0.000142820 0.000085682 0.000656733 10 1 0.000492907 0.000032682 -0.000218257 11 6 -0.000450068 0.000548661 0.000241274 12 1 0.000008072 -0.000306357 0.000504539 13 6 0.000159437 0.000463131 -0.000028279 14 1 -0.000120347 -0.000239243 0.000308558 15 1 0.000126613 0.000121043 -0.000615504 16 1 -0.000039477 -0.000160706 -0.000229458 17 16 -0.000175328 -0.000590072 -0.000155537 18 8 -0.000281777 0.000404835 -0.000464230 19 8 0.000749626 0.000012678 -0.000057747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295704 RMS 0.000521696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641455 RMS 0.000233328 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 13 12 14 16 15 17 18 19 DE= -8.88D-05 DEPred=-1.09D-04 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 5.4076D-01 2.6932D-01 Trust test= 8.12D-01 RLast= 8.98D-02 DXMaxT set to 3.22D-01 ITU= 1 1 0 -1 0 0 -1 1 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00598 0.01616 0.01648 0.01764 0.01959 Eigenvalues --- 0.01984 0.02158 0.02736 0.02808 0.03726 Eigenvalues --- 0.04344 0.04464 0.05009 0.05122 0.06251 Eigenvalues --- 0.07466 0.07867 0.11363 0.11674 0.11972 Eigenvalues --- 0.14128 0.14756 0.15981 0.15999 0.16005 Eigenvalues --- 0.16085 0.16201 0.18789 0.19815 0.21283 Eigenvalues --- 0.24932 0.25059 0.27689 0.33056 0.33712 Eigenvalues --- 0.33817 0.34031 0.36658 0.37159 0.37216 Eigenvalues --- 0.37232 0.38278 0.39075 0.39915 0.42034 Eigenvalues --- 0.46345 0.52083 0.58914 0.71476 0.74166 Eigenvalues --- 0.80758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-2.97764634D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85373 0.14627 Iteration 1 RMS(Cart)= 0.02371448 RMS(Int)= 0.00058396 Iteration 2 RMS(Cart)= 0.00064441 RMS(Int)= 0.00003550 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00003550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53817 -0.00056 0.00045 -0.00352 -0.00304 2.53513 R2 2.82197 -0.00003 0.00049 -0.00285 -0.00235 2.81962 R3 2.04719 -0.00021 0.00013 -0.00103 -0.00091 2.04629 R4 2.85974 0.00049 0.00039 -0.00471 -0.00431 2.85543 R5 2.04051 -0.00018 0.00009 -0.00027 -0.00017 2.04034 R6 2.88368 0.00034 0.00012 -0.00061 -0.00047 2.88320 R7 2.09408 0.00010 -0.00014 0.00842 0.00829 2.10237 R8 2.73167 0.00003 -0.00192 0.01204 0.01012 2.74179 R9 2.80598 -0.00007 0.00012 -0.00116 -0.00102 2.80497 R10 2.51945 0.00006 -0.00014 0.00295 0.00281 2.52226 R11 2.85699 -0.00063 0.00043 -0.00481 -0.00438 2.85261 R12 2.52208 0.00050 -0.00015 0.00191 0.00176 2.52384 R13 2.08938 -0.00050 0.00030 -0.00375 -0.00345 2.08593 R14 3.54434 0.00060 -0.00251 0.03039 0.02786 3.57220 R15 2.04293 -0.00016 0.00009 -0.00182 -0.00173 2.04120 R16 2.04124 -0.00016 0.00009 -0.00223 -0.00214 2.03910 R17 2.04339 -0.00014 0.00008 -0.00165 -0.00157 2.04182 R18 2.04558 -0.00019 0.00008 -0.00155 -0.00147 2.04411 R19 2.75062 0.00064 -0.00008 -0.00401 -0.00409 2.74654 R20 3.21067 0.00055 0.00044 0.01388 0.01427 3.22494 A1 2.02617 0.00014 -0.00037 0.00416 0.00372 2.02989 A2 2.18634 -0.00016 0.00048 -0.00923 -0.00872 2.17762 A3 2.07065 0.00002 -0.00011 0.00510 0.00502 2.07567 A4 2.00619 -0.00001 -0.00027 0.00310 0.00276 2.00895 A5 2.20060 -0.00021 0.00059 -0.01146 -0.01085 2.18974 A6 2.07609 0.00022 -0.00030 0.00822 0.00794 2.08403 A7 1.89787 -0.00005 -0.00091 0.01035 0.00938 1.90726 A8 2.00709 -0.00009 0.00003 0.00132 0.00140 2.00849 A9 1.86156 -0.00004 0.00078 -0.00314 -0.00233 1.85923 A10 1.99933 -0.00010 0.00023 -0.00998 -0.00973 1.98960 A11 1.89051 0.00017 0.00068 -0.00923 -0.00855 1.88196 A12 1.79670 0.00015 -0.00065 0.00983 0.00912 1.80582 A13 1.96235 -0.00021 -0.00008 0.00117 0.00102 1.96337 A14 2.12987 0.00012 -0.00005 0.00265 0.00260 2.13247 A15 2.19095 0.00009 0.00013 -0.00387 -0.00374 2.18721 A16 1.95848 0.00027 -0.00036 0.00459 0.00416 1.96264 A17 2.18348 -0.00007 0.00020 -0.00418 -0.00395 2.17953 A18 2.14117 -0.00020 0.00016 -0.00043 -0.00023 2.14093 A19 1.91688 0.00019 -0.00101 0.01410 0.01294 1.92982 A20 1.98690 0.00005 -0.00034 0.00419 0.00384 1.99074 A21 1.83805 -0.00020 0.00110 -0.01671 -0.01556 1.82249 A22 1.97080 0.00003 -0.00024 -0.00020 -0.00047 1.97033 A23 1.81549 0.00000 0.00084 -0.00807 -0.00714 1.80834 A24 1.92325 -0.00009 -0.00015 0.00437 0.00420 1.92745 A25 2.15428 -0.00001 -0.00001 0.00112 0.00109 2.15538 A26 2.15814 -0.00005 0.00003 0.00167 0.00169 2.15982 A27 1.97064 0.00006 -0.00001 -0.00265 -0.00268 1.96797 A28 2.15788 -0.00012 0.00004 0.00036 0.00034 2.15822 A29 2.15417 -0.00005 -0.00001 0.00180 0.00174 2.15591 A30 1.97103 0.00017 -0.00006 -0.00188 -0.00199 1.96905 A31 1.86724 0.00015 -0.00020 0.01843 0.01826 1.88550 A32 1.69017 -0.00006 -0.00004 -0.00189 -0.00202 1.68815 A33 1.94204 0.00006 -0.00050 -0.01312 -0.01358 1.92845 A34 2.03787 -0.00021 0.00006 -0.00227 -0.00227 2.03560 D1 -0.03759 -0.00015 0.00016 -0.00290 -0.00272 -0.04031 D2 3.13124 -0.00024 -0.00032 0.00337 0.00300 3.13425 D3 3.11152 0.00003 0.00050 -0.00808 -0.00752 3.10400 D4 -0.00283 -0.00006 0.00002 -0.00181 -0.00179 -0.00463 D5 -0.89051 0.00024 -0.00157 0.02174 0.02024 -0.87027 D6 -3.11982 0.00001 -0.00014 0.00686 0.00671 -3.11310 D7 1.05471 0.00022 -0.00050 0.01034 0.00983 1.06454 D8 2.24409 0.00008 -0.00188 0.02650 0.02469 2.26877 D9 0.01478 -0.00016 -0.00045 0.01161 0.01115 0.02594 D10 -2.09388 0.00006 -0.00082 0.01510 0.01427 -2.07960 D11 0.93054 -0.00007 0.00122 -0.01354 -0.01234 0.91820 D12 -3.08430 -0.00033 0.00075 -0.01700 -0.01624 -3.10054 D13 -1.10472 -0.00022 0.00048 -0.00629 -0.00582 -1.11054 D14 -2.23621 0.00001 0.00168 -0.01965 -0.01800 -2.25421 D15 0.03214 -0.00025 0.00121 -0.02312 -0.02191 0.01023 D16 2.01171 -0.00014 0.00094 -0.01241 -0.01148 2.00023 D17 -0.87402 0.00009 -0.00120 0.00934 0.00817 -0.86585 D18 2.27201 0.00001 -0.00158 0.02171 0.02017 2.29218 D19 3.13657 0.00035 -0.00063 0.00665 0.00606 -3.14056 D20 -0.00059 0.00026 -0.00101 0.01902 0.01807 0.01747 D21 1.14261 0.00011 -0.00040 0.00617 0.00576 1.14837 D22 -1.99455 0.00002 -0.00078 0.01854 0.01777 -1.97678 D23 1.05512 0.00000 -0.00002 -0.01116 -0.01121 1.04391 D24 -0.98504 0.00000 0.00029 -0.01695 -0.01666 -1.00170 D25 -3.10881 -0.00005 0.00005 -0.00625 -0.00617 -3.11499 D26 -0.01115 0.00015 -0.00019 0.00920 0.00901 -0.00215 D27 3.14121 0.00003 -0.00016 0.01144 0.01125 -3.13072 D28 3.12582 0.00024 0.00020 -0.00367 -0.00342 3.12240 D29 -0.00500 0.00012 0.00023 -0.00143 -0.00118 -0.00618 D30 0.01944 -0.00025 -0.00245 -0.05927 -0.06170 -0.04226 D31 -3.13860 -0.00010 -0.00437 -0.03660 -0.04095 3.10364 D32 -3.11712 -0.00035 -0.00288 -0.04523 -0.04812 3.11795 D33 0.00803 -0.00020 -0.00479 -0.02256 -0.02737 -0.01934 D34 0.88551 -0.00024 0.00157 -0.02512 -0.02361 0.86190 D35 3.12373 0.00000 0.00010 -0.00806 -0.00797 3.11575 D36 -1.07443 -0.00008 0.00032 -0.00795 -0.00763 -1.08206 D37 -2.26656 -0.00012 0.00154 -0.02732 -0.02582 -2.29238 D38 -0.02834 0.00012 0.00007 -0.01026 -0.01019 -0.03853 D39 2.05669 0.00003 0.00029 -0.01015 -0.00984 2.04685 D40 0.03453 -0.00042 -0.00422 -0.07617 -0.08038 -0.04584 D41 -3.12505 -0.00046 -0.00416 -0.06549 -0.06963 3.08850 D42 -3.09521 -0.00055 -0.00419 -0.07373 -0.07793 3.11004 D43 0.02840 -0.00059 -0.00412 -0.06306 -0.06719 -0.03880 D44 -2.92736 -0.00020 0.00088 -0.00379 -0.00290 -2.93026 D45 -0.92458 -0.00012 0.00026 -0.01368 -0.01343 -0.93801 D46 -0.91111 -0.00008 0.00056 0.00170 0.00228 -0.90883 D47 1.09167 0.00000 -0.00005 -0.00819 -0.00825 1.08342 D48 1.20596 -0.00009 0.00069 -0.00099 -0.00029 1.20567 D49 -3.07444 -0.00001 0.00008 -0.01088 -0.01082 -3.08526 D50 -0.07947 0.00003 -0.00017 0.01731 0.01715 -0.06233 D51 1.86218 0.00019 -0.00055 0.03320 0.03262 1.89480 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.115497 0.001800 NO RMS Displacement 0.023667 0.001200 NO Predicted change in Energy=-1.418370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513608 4.974245 2.001817 2 6 0 -0.172293 4.976583 1.977793 3 6 0 0.451959 6.067168 1.138659 4 6 0 -0.121170 7.417039 1.559616 5 6 0 -1.604235 7.410245 1.620388 6 6 0 -2.190322 6.069854 1.248157 7 1 0 -2.120590 4.245184 2.523932 8 1 0 0.464384 4.260316 2.475144 9 1 0 1.562992 6.043968 1.085916 10 1 0 -3.291861 6.049088 1.316063 11 6 0 -2.359953 8.461307 1.948831 12 1 0 -1.954535 9.417854 2.244458 13 6 0 0.656825 8.470602 1.816940 14 1 0 1.736396 8.439846 1.784944 15 1 0 -3.438908 8.449516 1.941603 16 1 0 0.272677 9.445964 2.083708 17 16 0 -1.634647 5.822973 -0.541709 18 8 0 -2.009483 7.007084 -1.296538 19 8 0 0.043425 5.818811 -0.231196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341533 0.000000 3 C 2.408937 1.511030 0.000000 4 C 2.846343 2.476552 1.525724 0.000000 5 C 2.467346 2.846209 2.502769 1.484325 0.000000 6 C 1.492081 2.408330 2.644550 2.488635 1.509537 7 H 1.082849 2.151529 3.443344 3.871466 3.331760 8 H 2.155501 1.079700 2.247455 3.338557 3.864174 9 H 3.383585 2.223953 1.112526 2.223987 3.490515 10 H 2.188088 3.364500 3.748064 3.461775 2.189394 11 C 3.588692 4.114608 3.780891 2.500827 1.335559 12 H 4.472018 4.792951 4.270960 2.798838 2.131353 13 C 4.119402 3.594646 2.505700 1.334724 2.505071 14 H 4.756044 3.959100 2.774359 2.132477 3.499567 15 H 3.973401 4.767950 4.632402 3.495613 2.132906 16 H 4.815994 4.492726 3.513051 2.132212 2.807421 17 S 2.684123 3.033603 2.690203 3.040925 2.682353 18 O 3.906081 4.268424 3.587802 3.448391 2.972410 19 O 2.850261 2.373924 1.450891 2.405915 2.945472 6 7 8 9 10 6 C 0.000000 7 H 2.227529 0.000000 8 H 3.439097 2.585479 0.000000 9 H 3.756908 4.344225 2.513624 0.000000 10 H 1.103825 2.466757 4.318859 4.860307 0.000000 11 C 2.497752 4.261892 5.089421 4.688032 2.662264 12 H 3.501044 5.182874 5.701278 5.009822 3.741516 13 C 3.767406 5.105686 4.265768 2.691485 4.659048 14 H 4.617804 5.746097 4.422992 2.501788 5.587391 15 H 2.775361 4.444488 5.750630 5.615858 2.484951 16 H 4.261763 5.741919 5.203933 3.772808 4.983370 17 S 1.890329 3.481912 3.993648 3.594843 2.499760 18 O 2.717825 4.715551 5.281129 4.400710 3.063973 19 O 2.690935 3.840572 3.151251 2.023502 3.683906 11 12 13 14 15 11 C 0.000000 12 H 1.080157 0.000000 13 C 3.019674 2.810561 0.000000 14 H 4.099683 3.845858 1.080483 0.000000 15 H 1.079043 1.797988 4.097683 5.177683 0.000000 16 H 2.813980 2.233182 1.081696 1.801113 3.845642 17 S 3.699954 4.559409 4.221849 4.860583 4.039916 18 O 3.573515 4.284096 4.352565 5.057662 3.822228 19 O 4.184678 4.803520 3.406335 3.714942 4.875275 16 17 18 19 16 H 0.000000 17 S 4.863822 0.000000 18 O 4.752100 1.453405 0.000000 19 O 4.309011 1.706564 2.600264 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 -0.371955 1.010758 -1.691219 2 6 0 0.107431 1.928491 -0.838187 3 6 0 0.448146 1.407769 0.538757 4 6 0 1.373606 0.202002 0.406541 5 6 0 0.864346 -0.801253 -0.561628 6 6 0 -0.449038 -0.389398 -1.181387 7 1 0 -0.696241 1.218238 -2.703321 8 1 0 0.232602 2.979048 -1.053625 9 1 0 0.806935 2.176741 1.258247 10 1 0 -0.821573 -1.118162 -1.922029 11 6 0 1.471346 -1.953435 -0.857845 12 1 0 2.424432 -2.248657 -0.444067 13 6 0 2.498751 0.088328 1.115495 14 1 0 2.855406 0.845945 1.798327 15 1 0 1.061312 -2.691613 -1.529633 16 1 0 3.152882 -0.771642 1.064207 17 16 0 -1.625378 -0.288765 0.294905 18 8 0 -1.536376 -1.541024 1.027238 19 8 0 -0.796813 0.949871 1.126543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3516758 1.1190086 0.9701593 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6654689497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004908 -0.001605 -0.001619 Ang= -0.62 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) = -0.320428555452E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001824385 0.000633158 -0.000053905 2 6 0.001403146 -0.000629224 0.000530874 3 6 0.000733643 0.000594040 -0.003444324 4 6 0.000623089 0.001553493 0.000922792 5 6 0.000001675 -0.000289250 -0.000350719 6 6 0.000908210 0.000792281 -0.003799433 7 1 -0.000747777 0.000202461 0.000070837 8 1 0.000691530 0.000245742 -0.000135842 9 1 -0.002333139 -0.000615264 -0.000295374 10 1 0.000111023 -0.000313290 -0.000487499 11 6 0.000053564 -0.000466334 0.000749499 12 1 0.000288526 0.000586857 -0.001252976 13 6 -0.000528948 -0.001766004 0.001005567 14 1 0.000212305 0.000021705 -0.001254544 15 1 -0.000429552 -0.000520226 0.000731926 16 1 -0.000350480 -0.000088868 0.000310463 17 16 0.002392625 -0.001394920 0.003878742 18 8 -0.001266771 0.001387589 0.000102048 19 8 0.000061716 0.000066054 0.002771868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003878742 RMS 0.001258479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003414678 RMS 0.000754746 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 13 12 14 16 15 17 18 19 20 DE= 2.55D-04 DEPred=-1.42D-04 R=-1.80D+00 Trust test=-1.80D+00 RLast= 2.04D-01 DXMaxT set to 1.61D-01 ITU= -1 1 1 0 -1 0 0 -1 1 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01065 0.01540 0.01632 0.01900 0.01975 Eigenvalues --- 0.01986 0.02158 0.02661 0.02800 0.03214 Eigenvalues --- 0.04340 0.04466 0.04993 0.05633 0.06315 Eigenvalues --- 0.07428 0.07888 0.11403 0.11679 0.12042 Eigenvalues --- 0.14336 0.15274 0.15978 0.15999 0.16010 Eigenvalues --- 0.16095 0.16224 0.18878 0.20113 0.21540 Eigenvalues --- 0.24934 0.25051 0.28002 0.33359 0.33715 Eigenvalues --- 0.33792 0.34946 0.36612 0.37160 0.37218 Eigenvalues --- 0.37233 0.38492 0.38908 0.40038 0.42122 Eigenvalues --- 0.46352 0.52127 0.57992 0.71106 0.74470 Eigenvalues --- 0.80704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-1.56779412D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.26054 0.63550 0.10397 Iteration 1 RMS(Cart)= 0.01720066 RMS(Int)= 0.00025901 Iteration 2 RMS(Cart)= 0.00030053 RMS(Int)= 0.00001380 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53513 0.00164 0.00257 -0.00047 0.00209 2.53722 R2 2.81962 -0.00086 0.00208 -0.00040 0.00168 2.82130 R3 2.04629 0.00032 0.00076 -0.00055 0.00021 2.04650 R4 2.85543 0.00016 0.00346 0.00221 0.00567 2.86110 R5 2.04034 0.00018 0.00020 -0.00063 -0.00044 2.03990 R6 2.88320 -0.00004 0.00044 0.00065 0.00109 2.88429 R7 2.10237 -0.00230 -0.00623 -0.00121 -0.00743 2.09494 R8 2.74179 -0.00332 -0.00884 -0.00125 -0.01009 2.73170 R9 2.80497 -0.00004 0.00084 -0.00056 0.00027 2.80524 R10 2.52226 -0.00182 -0.00218 -0.00010 -0.00227 2.51999 R11 2.85261 -0.00062 0.00355 -0.00158 0.00196 2.85457 R12 2.52384 -0.00021 -0.00141 0.00085 -0.00056 2.52328 R13 2.08593 -0.00013 0.00277 -0.00165 0.00112 2.08704 R14 3.57220 -0.00341 -0.02238 0.00161 -0.02076 3.55144 R15 2.04120 0.00029 0.00134 -0.00041 0.00093 2.04213 R16 2.03910 0.00043 0.00164 -0.00019 0.00146 2.04055 R17 2.04182 0.00025 0.00122 -0.00024 0.00098 2.04279 R18 2.04411 0.00012 0.00114 -0.00043 0.00071 2.04482 R19 2.74654 0.00140 0.00297 0.00225 0.00522 2.75176 R20 3.22494 -0.00118 -0.01024 -0.00472 -0.01494 3.20999 A1 2.02989 -0.00021 -0.00302 -0.00015 -0.00315 2.02674 A2 2.17762 0.00082 0.00679 0.00061 0.00739 2.18501 A3 2.07567 -0.00060 -0.00379 -0.00046 -0.00426 2.07141 A4 2.00895 -0.00057 -0.00223 -0.00023 -0.00245 2.00650 A5 2.18974 0.00102 0.00844 0.00011 0.00855 2.19829 A6 2.08403 -0.00045 -0.00609 0.00014 -0.00596 2.07808 A7 1.90726 -0.00012 -0.00759 -0.00016 -0.00773 1.89953 A8 2.00849 -0.00040 -0.00102 -0.00324 -0.00427 2.00422 A9 1.85923 0.00031 0.00228 -0.00121 0.00106 1.86029 A10 1.98960 0.00036 0.00736 -0.00076 0.00656 1.99616 A11 1.88196 0.00018 0.00680 0.00166 0.00844 1.89041 A12 1.80582 -0.00029 -0.00721 0.00426 -0.00294 1.80288 A13 1.96337 -0.00007 -0.00081 -0.00101 -0.00181 1.96157 A14 2.13247 -0.00050 -0.00196 -0.00003 -0.00200 2.13047 A15 2.18721 0.00057 0.00286 0.00108 0.00392 2.19113 A16 1.96264 -0.00007 -0.00333 0.00113 -0.00219 1.96045 A17 2.17953 0.00043 0.00306 0.00006 0.00311 2.18264 A18 2.14093 -0.00037 0.00029 -0.00116 -0.00088 2.14006 A19 1.92982 0.00022 -0.01029 0.00085 -0.00938 1.92044 A20 1.99074 -0.00037 -0.00308 0.00135 -0.00170 1.98904 A21 1.82249 -0.00009 0.01229 -0.00150 0.01077 1.83326 A22 1.97033 0.00017 0.00018 0.00185 0.00206 1.97239 A23 1.80834 -0.00009 0.00588 -0.00062 0.00524 1.81358 A24 1.92745 0.00018 -0.00321 -0.00250 -0.00570 1.92175 A25 2.15538 -0.00009 -0.00082 -0.00022 -0.00105 2.15433 A26 2.15982 -0.00023 -0.00123 -0.00096 -0.00221 2.15762 A27 1.96797 0.00032 0.00197 0.00115 0.00310 1.97107 A28 2.15822 -0.00016 -0.00023 -0.00098 -0.00119 2.15703 A29 2.15591 -0.00026 -0.00129 -0.00076 -0.00203 2.15388 A30 1.96905 0.00043 0.00143 0.00174 0.00319 1.97223 A31 1.88550 -0.00172 -0.01364 -0.00442 -0.01807 1.86743 A32 1.68815 0.00090 0.00146 0.00098 0.00246 1.69061 A33 1.92845 0.00038 0.00969 0.00754 0.01725 1.94571 A34 2.03560 -0.00022 0.00172 0.00011 0.00184 2.03743 D1 -0.04031 -0.00005 0.00213 -0.00102 0.00111 -0.03920 D2 3.13425 0.00018 -0.00245 -0.00179 -0.00423 3.13002 D3 3.10400 -0.00032 0.00592 0.00065 0.00657 3.11057 D4 -0.00463 -0.00009 0.00134 -0.00012 0.00123 -0.00340 D5 -0.87027 -0.00044 -0.01609 0.00119 -0.01493 -0.88520 D6 -3.11310 -0.00055 -0.00506 -0.00324 -0.00828 -3.12139 D7 1.06454 -0.00050 -0.00763 0.00009 -0.00754 1.05701 D8 2.26877 -0.00019 -0.01959 -0.00038 -0.01999 2.24878 D9 0.02594 -0.00030 -0.00857 -0.00480 -0.01335 0.01259 D10 -2.07960 -0.00025 -0.01113 -0.00148 -0.01260 -2.09220 D11 0.91820 0.00033 0.00999 0.00067 0.01067 0.92888 D12 -3.10054 0.00039 0.01255 -0.00326 0.00930 -3.09124 D13 -1.11054 0.00002 0.00464 -0.00054 0.00411 -1.10644 D14 -2.25421 0.00015 0.01451 0.00139 0.01591 -2.23830 D15 0.01023 0.00020 0.01706 -0.00254 0.01453 0.02476 D16 2.00023 -0.00017 0.00916 0.00018 0.00934 2.00957 D17 -0.86585 -0.00055 -0.00689 -0.00035 -0.00725 -0.87310 D18 2.29218 -0.00039 -0.01604 -0.00291 -0.01895 2.27323 D19 -3.14056 -0.00020 -0.00493 0.00489 -0.00004 -3.14060 D20 0.01747 -0.00004 -0.01407 0.00233 -0.01174 0.00573 D21 1.14837 -0.00015 -0.00455 -0.00097 -0.00552 1.14285 D22 -1.97678 0.00000 -0.01369 -0.00353 -0.01722 -1.99400 D23 1.04391 0.00009 0.00828 0.00157 0.00986 1.05377 D24 -1.00170 -0.00002 0.01252 0.00155 0.01408 -0.98762 D25 -3.11499 -0.00037 0.00460 -0.00057 0.00402 -3.11097 D26 -0.00215 0.00012 -0.00680 0.00083 -0.00596 -0.00810 D27 -3.13072 0.00035 -0.00844 -0.00152 -0.00995 -3.14067 D28 3.12240 -0.00005 0.00267 0.00348 0.00616 3.12855 D29 -0.00618 0.00017 0.00103 0.00112 0.00216 -0.00401 D30 -0.04226 0.00094 0.04388 0.00415 0.04803 0.00577 D31 3.10364 0.00018 0.02718 0.00658 0.03375 3.13739 D32 3.11795 0.00112 0.03354 0.00127 0.03481 -3.13043 D33 -0.01934 0.00036 0.01683 0.00370 0.02053 0.00119 D34 0.86190 0.00056 0.01857 -0.00056 0.01805 0.87994 D35 3.11575 0.00038 0.00597 0.00354 0.00952 3.12527 D36 -1.08206 0.00062 0.00587 0.00112 0.00699 -1.07506 D37 -2.29238 0.00035 0.02019 0.00175 0.02196 -2.27042 D38 -0.03853 0.00016 0.00759 0.00585 0.01343 -0.02509 D39 2.04685 0.00041 0.00749 0.00342 0.01091 2.05776 D40 -0.04584 0.00104 0.05643 -0.00289 0.05355 0.00770 D41 3.08850 0.00060 0.04854 -0.00895 0.03958 3.12809 D42 3.11004 0.00129 0.05465 -0.00549 0.04916 -3.12398 D43 -0.03880 0.00085 0.04676 -0.01156 0.03520 -0.00359 D44 -2.93026 -0.00063 0.00277 -0.00740 -0.00462 -2.93488 D45 -0.93801 -0.00033 0.01012 -0.00002 0.01010 -0.92791 D46 -0.90883 -0.00047 -0.00129 -0.00730 -0.00858 -0.91741 D47 1.08342 -0.00016 0.00606 0.00008 0.00614 1.08956 D48 1.20567 -0.00023 0.00070 -0.00673 -0.00601 1.19966 D49 -3.08526 0.00008 0.00805 0.00065 0.00871 -3.07655 D50 -0.06233 0.00012 -0.01280 -0.00149 -0.01429 -0.07662 D51 1.89480 -0.00127 -0.02451 -0.00382 -0.02832 1.86649 Item Value Threshold Converged? Maximum Force 0.003415 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.072009 0.001800 NO RMS Displacement 0.017235 0.001200 NO Predicted change in Energy=-3.060012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515670 4.981665 2.003067 2 6 0 -0.173173 4.983712 1.983742 3 6 0 0.451963 6.067717 1.131439 4 6 0 -0.120214 7.418148 1.553976 5 6 0 -1.603448 7.410004 1.613985 6 6 0 -2.185876 6.069809 1.231239 7 1 0 -2.131130 4.265856 2.533754 8 1 0 0.469060 4.280617 2.492121 9 1 0 1.558773 6.036735 1.076769 10 1 0 -3.288587 6.046266 1.287892 11 6 0 -2.363048 8.454489 1.953084 12 1 0 -1.961273 9.423205 2.213793 13 6 0 0.660810 8.464666 1.824309 14 1 0 1.739611 8.438016 1.760756 15 1 0 -3.442213 8.426115 1.977475 16 1 0 0.278568 9.432272 2.121813 17 16 0 -1.624814 5.824154 -0.545495 18 8 0 -2.016663 7.016245 -1.284275 19 8 0 0.044380 5.807958 -0.230920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342638 0.000000 3 C 2.410565 1.514029 0.000000 4 C 2.843489 2.472647 1.526300 0.000000 5 C 2.460878 2.840651 2.501860 1.484470 0.000000 6 C 1.492968 2.407663 2.639727 2.487798 1.510576 7 H 1.082959 2.156716 3.447544 3.865319 3.318145 8 H 2.160971 1.079470 2.246213 3.327381 3.854799 9 H 3.379852 2.220607 1.108593 2.225990 3.489142 10 H 2.188169 3.364377 3.743882 3.462867 2.192216 11 C 3.575060 4.103996 3.781014 2.502716 1.335263 12 H 4.468808 4.791589 4.272529 2.800912 2.130913 13 C 4.110999 3.583014 2.503808 1.333521 2.506674 14 H 4.754149 3.954830 2.769909 2.131159 3.500628 15 H 3.946702 4.747294 4.630597 3.497288 2.132056 16 H 4.800134 4.473569 3.511572 2.130296 2.808815 17 S 2.686424 3.034905 2.680379 3.035197 2.679316 18 O 3.898349 4.267269 3.581828 3.437108 2.953930 19 O 2.847318 2.373066 1.445551 2.409493 2.947128 6 7 8 9 10 6 C 0.000000 7 H 2.225711 0.000000 8 H 3.440889 2.600565 0.000000 9 H 3.747980 4.344445 2.504924 0.000000 10 H 1.104416 2.462059 4.322915 4.851965 0.000000 11 C 2.497829 4.235045 5.072732 4.689791 2.664328 12 H 3.501589 5.170055 5.694752 5.015150 3.744700 13 C 3.767054 5.091978 4.241345 2.694440 4.661988 14 H 4.615002 5.743438 4.408306 2.503336 5.588098 15 H 2.772621 4.397287 5.722593 5.615182 2.482501 16 H 4.262952 5.715609 5.168459 3.776336 4.988492 17 S 1.879340 3.488040 3.999241 3.579408 2.485716 18 O 2.692988 4.706919 5.284283 4.395192 3.028976 19 O 2.679649 3.841138 3.150885 2.013895 3.670456 11 12 13 14 15 11 C 0.000000 12 H 1.080649 0.000000 13 C 3.026615 2.818832 0.000000 14 H 4.107197 3.856473 1.081000 0.000000 15 H 1.079814 1.800893 4.106061 5.186367 0.000000 16 H 2.821819 2.241747 1.082072 1.803761 3.857122 17 S 3.702236 4.547533 4.220469 4.844629 4.054445 18 O 3.559356 4.246529 4.350871 5.040162 3.828700 19 O 4.191623 4.803049 3.414974 3.709149 4.887544 16 17 18 19 16 H 0.000000 17 S 4.874004 0.000000 18 O 4.765155 1.456167 0.000000 19 O 4.327337 1.698655 2.611018 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 -0.357040 0.989562 -1.702626 2 6 0 0.127373 1.915237 -0.859332 3 6 0 0.448192 1.407912 0.530625 4 6 0 1.370121 0.197239 0.412692 5 6 0 0.857867 -0.812139 -0.547726 6 6 0 -0.457241 -0.400118 -1.166248 7 1 0 -0.665942 1.176148 -2.723687 8 1 0 0.276127 2.960687 -1.083301 9 1 0 0.800510 2.183863 1.239674 10 1 0 -0.840699 -1.135770 -1.895296 11 6 0 1.462147 -1.965601 -0.843192 12 1 0 2.394647 -2.280608 -0.397079 13 6 0 2.498034 0.095012 1.116709 14 1 0 2.836582 0.846437 1.816213 15 1 0 1.062171 -2.689437 -1.537511 16 1 0 3.165251 -0.754477 1.052930 17 16 0 -1.626179 -0.273807 0.299886 18 8 0 -1.535834 -1.532794 1.025980 19 8 0 -0.802478 0.971724 1.109577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3544464 1.1218122 0.9717403 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8849168282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004850 0.001205 0.002222 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323487733078E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166706 0.000124082 -0.000139187 2 6 0.000160813 0.000012598 0.000165781 3 6 -0.000144168 -0.000137712 -0.000519221 4 6 0.000085174 0.000334523 0.000145567 5 6 -0.000084389 -0.000254270 0.000047136 6 6 0.000084952 0.000337424 0.000243190 7 1 -0.000062746 -0.000019570 -0.000004971 8 1 0.000037497 -0.000022545 -0.000070918 9 1 -0.000198530 -0.000047485 0.000083254 10 1 0.000011165 -0.000006800 -0.000059559 11 6 0.000029967 0.000034715 -0.000192522 12 1 0.000034006 0.000008381 -0.000024687 13 6 -0.000073418 -0.000217958 0.000228855 14 1 0.000017245 -0.000042015 -0.000094595 15 1 -0.000032094 -0.000075079 0.000116840 16 1 -0.000060160 -0.000001742 -0.000107815 17 16 -0.000756429 -0.000129408 -0.000060244 18 8 0.000046057 -0.000130252 0.000091927 19 8 0.001071765 0.000233114 0.000151169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071765 RMS 0.000226429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689896 RMS 0.000105796 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 13 12 14 16 15 17 18 19 20 21 DE= -3.06D-04 DEPred=-3.06D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 2.7038D-01 4.3804D-01 Trust test= 1.00D+00 RLast= 1.46D-01 DXMaxT set to 2.70D-01 ITU= 1 -1 1 1 0 -1 0 0 -1 1 0 -1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.01502 0.01630 0.01788 0.01888 0.01958 Eigenvalues --- 0.02038 0.02153 0.02730 0.02774 0.03609 Eigenvalues --- 0.04374 0.04489 0.04808 0.05627 0.06352 Eigenvalues --- 0.07486 0.07863 0.11373 0.11745 0.12000 Eigenvalues --- 0.14188 0.15186 0.15970 0.15999 0.16003 Eigenvalues --- 0.16077 0.16202 0.18905 0.20182 0.21567 Eigenvalues --- 0.24942 0.25035 0.27825 0.33325 0.33715 Eigenvalues --- 0.33772 0.34598 0.36550 0.37160 0.37221 Eigenvalues --- 0.37230 0.38434 0.39313 0.39791 0.42035 Eigenvalues --- 0.46333 0.52538 0.58195 0.71766 0.74814 Eigenvalues --- 0.81020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-2.78416060D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80625 0.04535 0.13944 0.00896 Iteration 1 RMS(Cart)= 0.00174335 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53722 0.00018 0.00007 0.00007 0.00014 2.53736 R2 2.82130 -0.00014 0.00005 0.00003 0.00008 2.82138 R3 2.04650 0.00005 0.00010 -0.00005 0.00005 2.04655 R4 2.86110 0.00002 -0.00043 0.00073 0.00029 2.86139 R5 2.03990 0.00000 0.00012 -0.00009 0.00003 2.03993 R6 2.88429 0.00010 -0.00013 0.00047 0.00034 2.88463 R7 2.09494 -0.00020 0.00020 -0.00011 0.00010 2.09503 R8 2.73170 -0.00025 0.00034 -0.00197 -0.00163 2.73006 R9 2.80524 0.00002 0.00011 -0.00016 -0.00006 2.80518 R10 2.51999 -0.00027 0.00002 -0.00023 -0.00022 2.51977 R11 2.85457 -0.00025 0.00030 -0.00066 -0.00036 2.85421 R12 2.52328 -0.00007 -0.00016 0.00017 0.00001 2.52329 R13 2.08704 -0.00001 0.00031 -0.00039 -0.00007 2.08697 R14 3.55144 -0.00003 -0.00026 -0.00035 -0.00061 3.55083 R15 2.04213 0.00001 0.00008 -0.00015 -0.00007 2.04207 R16 2.04055 0.00004 0.00004 -0.00012 -0.00008 2.04047 R17 2.04279 0.00002 0.00005 -0.00008 -0.00003 2.04276 R18 2.04482 -0.00001 0.00009 -0.00021 -0.00012 2.04470 R19 2.75176 -0.00017 -0.00041 0.00011 -0.00030 2.75146 R20 3.20999 0.00069 0.00080 0.00330 0.00411 3.21410 A1 2.02674 0.00004 0.00004 -0.00028 -0.00024 2.02650 A2 2.18501 0.00003 -0.00011 0.00020 0.00009 2.18510 A3 2.07141 -0.00006 0.00007 0.00008 0.00016 2.07157 A4 2.00650 -0.00003 0.00005 -0.00005 0.00001 2.00650 A5 2.19829 0.00006 -0.00001 -0.00027 -0.00028 2.19801 A6 2.07808 -0.00004 -0.00004 0.00031 0.00027 2.07834 A7 1.89953 -0.00012 0.00005 -0.00012 -0.00007 1.89947 A8 2.00422 -0.00002 0.00062 -0.00174 -0.00112 2.00310 A9 1.86029 0.00011 0.00019 0.00144 0.00163 1.86192 A10 1.99616 0.00004 0.00019 -0.00104 -0.00085 1.99531 A11 1.89041 0.00012 -0.00033 0.00065 0.00032 1.89073 A12 1.80288 -0.00010 -0.00082 0.00123 0.00041 1.80329 A13 1.96157 0.00002 0.00019 -0.00046 -0.00027 1.96130 A14 2.13047 -0.00007 0.00000 0.00015 0.00015 2.13062 A15 2.19113 0.00005 -0.00020 0.00031 0.00012 2.19125 A16 1.96045 0.00006 -0.00022 0.00038 0.00017 1.96062 A17 2.18264 -0.00002 0.00000 -0.00008 -0.00009 2.18255 A18 2.14006 -0.00004 0.00021 -0.00030 -0.00009 2.13997 A19 1.92044 0.00001 -0.00016 0.00082 0.00067 1.92111 A20 1.98904 0.00001 -0.00026 0.00005 -0.00021 1.98884 A21 1.83326 -0.00007 0.00029 -0.00178 -0.00149 1.83177 A22 1.97239 0.00001 -0.00034 0.00020 -0.00015 1.97224 A23 1.81358 0.00007 0.00010 0.00101 0.00110 1.81468 A24 1.92175 -0.00003 0.00047 -0.00038 0.00009 1.92184 A25 2.15433 -0.00002 0.00004 -0.00013 -0.00009 2.15423 A26 2.15762 -0.00003 0.00018 -0.00019 -0.00001 2.15760 A27 1.97107 0.00005 -0.00021 0.00034 0.00014 1.97121 A28 2.15703 -0.00005 0.00018 -0.00050 -0.00032 2.15671 A29 2.15388 -0.00004 0.00013 -0.00028 -0.00014 2.15374 A30 1.97223 0.00009 -0.00033 0.00076 0.00044 1.97267 A31 1.86743 -0.00007 0.00078 0.00099 0.00177 1.86920 A32 1.69061 0.00005 -0.00018 0.00075 0.00057 1.69118 A33 1.94571 -0.00006 -0.00136 -0.00227 -0.00363 1.94208 A34 2.03743 -0.00022 -0.00002 -0.00187 -0.00189 2.03555 D1 -0.03920 -0.00005 0.00020 0.00030 0.00050 -0.03870 D2 3.13002 -0.00005 0.00035 0.00038 0.00074 3.13075 D3 3.11057 -0.00003 -0.00013 -0.00010 -0.00023 3.11034 D4 -0.00340 -0.00002 0.00003 -0.00002 0.00001 -0.00339 D5 -0.88520 0.00001 -0.00021 0.00024 0.00003 -0.88517 D6 -3.12139 -0.00002 0.00060 -0.00077 -0.00017 -3.12156 D7 1.05701 0.00006 -0.00003 0.00087 0.00084 1.05785 D8 2.24878 -0.00001 0.00010 0.00061 0.00070 2.24948 D9 0.01259 -0.00005 0.00090 -0.00040 0.00051 0.01309 D10 -2.09220 0.00003 0.00027 0.00124 0.00152 -2.09069 D11 0.92888 0.00000 -0.00016 0.00002 -0.00014 0.92874 D12 -3.09124 -0.00007 0.00066 -0.00295 -0.00229 -3.09354 D13 -1.10644 -0.00014 0.00010 -0.00145 -0.00135 -1.10778 D14 -2.23830 0.00000 -0.00031 -0.00006 -0.00036 -2.23867 D15 0.02476 -0.00007 0.00051 -0.00303 -0.00252 0.02224 D16 2.00957 -0.00014 -0.00005 -0.00153 -0.00157 2.00799 D17 -0.87310 -0.00004 0.00012 -0.00135 -0.00123 -0.87434 D18 2.27323 -0.00004 0.00058 -0.00142 -0.00084 2.27239 D19 -3.14060 0.00006 -0.00093 0.00199 0.00106 -3.13954 D20 0.00573 0.00006 -0.00047 0.00192 0.00145 0.00718 D21 1.14285 0.00008 0.00019 0.00064 0.00083 1.14368 D22 -1.99400 0.00009 0.00065 0.00057 0.00122 -1.99279 D23 1.05377 -0.00006 -0.00025 -0.00340 -0.00364 1.05013 D24 -0.98762 -0.00003 -0.00024 -0.00434 -0.00458 -0.99220 D25 -3.11097 -0.00008 0.00014 -0.00411 -0.00397 -3.11493 D26 -0.00810 0.00007 -0.00019 0.00213 0.00193 -0.00617 D27 -3.14067 0.00006 0.00025 0.00195 0.00220 -3.13847 D28 3.12855 0.00007 -0.00067 0.00220 0.00153 3.13008 D29 -0.00401 0.00006 -0.00023 0.00202 0.00179 -0.00222 D30 0.00577 0.00007 -0.00030 0.00117 0.00087 0.00664 D31 3.13739 -0.00009 -0.00073 -0.00103 -0.00176 3.13563 D32 -3.13043 0.00007 0.00022 0.00109 0.00131 -3.12912 D33 0.00119 -0.00009 -0.00021 -0.00111 -0.00132 -0.00013 D34 0.87994 -0.00003 0.00010 -0.00141 -0.00131 0.87863 D35 3.12527 0.00000 -0.00065 -0.00050 -0.00115 3.12412 D36 -1.07506 0.00001 -0.00020 -0.00022 -0.00043 -1.07549 D37 -2.27042 -0.00002 -0.00033 -0.00124 -0.00157 -2.27199 D38 -0.02509 0.00001 -0.00109 -0.00032 -0.00141 -0.02650 D39 2.05776 0.00002 -0.00064 -0.00005 -0.00068 2.05708 D40 0.00770 0.00003 0.00129 0.00123 0.00252 0.01023 D41 3.12809 0.00012 0.00241 0.00225 0.00466 3.13274 D42 -3.12398 0.00002 0.00178 0.00103 0.00281 -3.12116 D43 -0.00359 0.00011 0.00290 0.00205 0.00495 0.00135 D44 -2.93488 -0.00003 0.00138 -0.00196 -0.00058 -2.93546 D45 -0.92791 -0.00010 0.00005 -0.00385 -0.00380 -0.93171 D46 -0.91741 -0.00002 0.00136 -0.00134 0.00002 -0.91740 D47 1.08956 -0.00008 0.00003 -0.00323 -0.00320 1.08636 D48 1.19966 0.00002 0.00125 -0.00072 0.00053 1.20019 D49 -3.07655 -0.00005 -0.00008 -0.00261 -0.00269 -3.07924 D50 -0.07662 0.00011 0.00021 0.00491 0.00512 -0.07149 D51 1.86649 0.00003 0.00061 0.00572 0.00633 1.87281 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.007427 0.001800 NO RMS Displacement 0.001745 0.001200 NO Predicted change in Energy=-5.143639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515720 4.981693 2.003024 2 6 0 -0.173166 4.983457 1.982559 3 6 0 0.451560 6.068179 1.130592 4 6 0 -0.120222 7.418461 1.554788 5 6 0 -1.603451 7.410525 1.614174 6 6 0 -2.186038 6.070435 1.232058 7 1 0 -2.130988 4.265464 2.533424 8 1 0 0.469107 4.279497 2.489722 9 1 0 1.558505 6.037372 1.077543 10 1 0 -3.288673 6.047043 1.289476 11 6 0 -2.362993 8.455448 1.952075 12 1 0 -1.961168 9.424875 2.209906 13 6 0 0.660936 8.464408 1.826373 14 1 0 1.739662 8.437514 1.761975 15 1 0 -3.442003 8.426081 1.980063 16 1 0 0.278691 9.432068 2.123462 17 16 0 -1.626100 5.822132 -0.544320 18 8 0 -2.016615 7.012315 -1.286567 19 8 0 0.045730 5.810684 -0.231803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342711 0.000000 3 C 2.410763 1.514183 0.000000 4 C 2.843620 2.472861 1.526479 0.000000 5 C 2.461327 2.841141 2.501763 1.484439 0.000000 6 C 1.493009 2.407577 2.639549 2.487755 1.510384 7 H 1.082988 2.156857 3.447792 3.865527 3.318843 8 H 2.160901 1.079485 2.246536 3.327838 3.855570 9 H 3.379620 2.220017 1.108644 2.225600 3.488766 10 H 2.188032 3.364218 3.743665 3.462696 2.191914 11 C 3.575954 4.104996 3.780951 2.502639 1.335269 12 H 4.470245 4.793207 4.272421 2.800707 2.130836 13 C 4.110759 3.582896 2.503970 1.333405 2.506620 14 H 4.753769 3.954501 2.769766 2.130859 3.500423 15 H 3.946506 4.747311 4.630457 3.497197 2.132018 16 H 4.800027 4.473720 3.511613 2.130055 2.808642 17 S 2.684676 3.033069 2.680026 3.036806 2.680038 18 O 3.898170 4.266351 3.581331 3.440139 2.956953 19 O 2.849527 2.373945 1.444687 2.409231 2.947359 6 7 8 9 10 6 C 0.000000 7 H 2.225871 0.000000 8 H 3.440781 2.600501 0.000000 9 H 3.747875 4.344146 2.504228 0.000000 10 H 1.104377 2.462044 4.322698 4.851818 0.000000 11 C 2.497604 4.236479 5.074290 4.689354 2.663895 12 H 3.501288 5.172332 5.697320 5.014531 3.744223 13 C 3.766905 5.091747 4.241499 2.693860 4.661687 14 H 4.614650 5.743088 4.408291 2.502388 5.587644 15 H 2.772369 4.397238 5.722822 5.614762 2.481984 16 H 4.262636 5.715629 5.169081 3.775690 4.987987 17 S 1.879017 3.485776 3.996877 3.580290 2.485466 18 O 2.694311 4.706442 5.282751 4.395567 3.030821 19 O 2.681631 3.843473 3.151266 2.013519 3.672656 11 12 13 14 15 11 C 0.000000 12 H 1.080614 0.000000 13 C 3.026553 2.818692 0.000000 14 H 4.107096 3.856381 1.080982 0.000000 15 H 1.079772 1.800913 4.105995 5.186265 0.000000 16 H 2.821640 2.241538 1.082007 1.803954 3.856959 17 S 3.702614 4.547283 4.222835 4.846398 4.055929 18 O 3.562500 4.248392 4.355255 5.043255 3.834232 19 O 4.191187 4.801245 3.414208 3.707397 4.888449 16 17 18 19 16 H 0.000000 17 S 4.876159 0.000000 18 O 4.769899 1.456011 0.000000 19 O 4.326196 1.700828 2.609543 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 -0.357222 0.987151 -1.703635 2 6 0 0.126496 1.913878 -0.860979 3 6 0 0.448175 1.407686 0.529360 4 6 0 1.371226 0.197601 0.411844 5 6 0 0.858399 -0.813313 -0.546603 6 6 0 -0.456410 -0.402092 -1.165824 7 1 0 -0.666763 1.172749 -2.724712 8 1 0 0.273868 2.959347 -1.085846 9 1 0 0.801973 2.184925 1.236337 10 1 0 -0.839430 -1.138557 -1.894223 11 6 0 1.462034 -1.967730 -0.839673 12 1 0 2.393115 -2.283322 -0.391102 13 6 0 2.499868 0.097044 1.114714 14 1 0 2.837857 0.849291 1.813577 15 1 0 1.063771 -2.690821 -1.535686 16 1 0 3.166786 -0.752691 1.052191 17 16 0 -1.626798 -0.272706 0.298469 18 8 0 -1.539398 -1.529353 1.028653 19 8 0 -0.800327 0.971982 1.111189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3549642 1.1209851 0.9713697 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8632952763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000647 -0.000030 0.000153 Ang= 0.08 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) = -0.323553527350E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000283 0.000091394 -0.000120757 2 6 -0.000053415 -0.000015455 0.000108188 3 6 0.000088659 -0.000058348 -0.000210944 4 6 -0.000052823 0.000172800 0.000015713 5 6 -0.000045843 -0.000190623 0.000044803 6 6 0.000085796 0.000228121 0.000212998 7 1 -0.000050182 0.000014573 0.000003837 8 1 0.000054783 0.000016536 -0.000067455 9 1 -0.000152051 -0.000046256 0.000034919 10 1 -0.000036968 -0.000004113 -0.000066634 11 6 0.000031884 -0.000018194 -0.000055978 12 1 0.000035372 0.000022989 0.000010040 13 6 -0.000017403 -0.000118079 0.000067641 14 1 0.000040473 -0.000027645 -0.000016875 15 1 -0.000054121 -0.000026562 -0.000008064 16 1 -0.000039171 0.000017152 -0.000027295 17 16 -0.000200736 -0.000102831 -0.000035566 18 8 -0.000073215 -0.000048730 0.000068288 19 8 0.000438678 0.000093271 0.000043141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438678 RMS 0.000103970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282276 RMS 0.000056262 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 13 12 14 16 15 17 18 19 20 21 22 DE= -6.58D-06 DEPred=-5.14D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 4.5472D-01 5.3442D-02 Trust test= 1.28D+00 RLast= 1.78D-02 DXMaxT set to 2.70D-01 ITU= 1 1 -1 1 1 0 -1 0 0 -1 1 0 -1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.01267 0.01577 0.01634 0.01821 0.01964 Eigenvalues --- 0.02073 0.02158 0.02644 0.02779 0.03785 Eigenvalues --- 0.04393 0.04491 0.04847 0.05693 0.06303 Eigenvalues --- 0.07517 0.07859 0.11073 0.11839 0.12032 Eigenvalues --- 0.14065 0.15008 0.15995 0.15996 0.16013 Eigenvalues --- 0.16072 0.16263 0.18735 0.20191 0.21652 Eigenvalues --- 0.24870 0.25043 0.27855 0.33476 0.33644 Eigenvalues --- 0.33720 0.34207 0.36613 0.37157 0.37215 Eigenvalues --- 0.37222 0.37925 0.38840 0.39271 0.42038 Eigenvalues --- 0.46311 0.50990 0.58058 0.71591 0.74342 Eigenvalues --- 0.81212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.62185586D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65994 -0.49631 -0.03949 -0.12433 0.00019 Iteration 1 RMS(Cart)= 0.00195220 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53736 0.00002 0.00006 -0.00003 0.00003 2.53738 R2 2.82138 -0.00011 0.00003 -0.00023 -0.00019 2.82118 R3 2.04655 0.00002 -0.00004 0.00012 0.00008 2.04663 R4 2.86139 -0.00001 0.00059 -0.00009 0.00049 2.86188 R5 2.03993 -0.00001 -0.00007 0.00001 -0.00007 2.03986 R6 2.88463 0.00006 0.00034 0.00005 0.00040 2.88502 R7 2.09503 -0.00015 -0.00012 -0.00033 -0.00045 2.09458 R8 2.73006 -0.00009 -0.00148 0.00037 -0.00110 2.72896 R9 2.80518 0.00000 -0.00012 0.00007 -0.00005 2.80513 R10 2.51977 -0.00011 -0.00017 0.00000 -0.00016 2.51961 R11 2.85421 -0.00018 -0.00046 -0.00016 -0.00062 2.85359 R12 2.52329 -0.00004 0.00013 -0.00011 0.00002 2.52332 R13 2.08697 0.00003 -0.00029 0.00036 0.00007 2.08704 R14 3.55083 -0.00002 -0.00035 0.00055 0.00020 3.55103 R15 2.04207 0.00004 -0.00011 0.00016 0.00006 2.04212 R16 2.04047 0.00005 -0.00008 0.00021 0.00013 2.04060 R17 2.04276 0.00004 -0.00006 0.00018 0.00012 2.04288 R18 2.04470 0.00002 -0.00015 0.00015 0.00001 2.04470 R19 2.75146 -0.00006 0.00015 -0.00013 0.00002 2.75149 R20 3.21410 0.00028 0.00204 0.00023 0.00226 3.21636 A1 2.02650 0.00004 -0.00022 0.00001 -0.00021 2.02628 A2 2.18510 0.00003 0.00019 0.00025 0.00044 2.18553 A3 2.07157 -0.00007 0.00003 -0.00025 -0.00022 2.07135 A4 2.00650 -0.00001 -0.00006 0.00015 0.00009 2.00660 A5 2.19801 0.00009 -0.00013 0.00056 0.00043 2.19844 A6 2.07834 -0.00007 0.00019 -0.00072 -0.00053 2.07781 A7 1.89947 -0.00008 -0.00014 -0.00020 -0.00034 1.89912 A8 2.00310 -0.00001 -0.00126 -0.00011 -0.00138 2.00173 A9 1.86192 0.00005 0.00096 0.00035 0.00131 1.86323 A10 1.99531 0.00005 -0.00070 0.00052 -0.00018 1.99513 A11 1.89073 0.00005 0.00053 -0.00018 0.00035 1.89108 A12 1.80329 -0.00005 0.00092 -0.00041 0.00052 1.80380 A13 1.96130 0.00002 -0.00034 0.00013 -0.00022 1.96109 A14 2.13062 -0.00007 0.00009 -0.00032 -0.00023 2.13039 A15 2.19125 0.00006 0.00026 0.00019 0.00045 2.19170 A16 1.96062 0.00002 0.00027 -0.00006 0.00020 1.96083 A17 2.18255 0.00000 -0.00004 -0.00001 -0.00005 2.18251 A18 2.13997 -0.00002 -0.00023 0.00007 -0.00016 2.13981 A19 1.92111 0.00000 0.00051 -0.00002 0.00049 1.92159 A20 1.98884 0.00001 0.00006 0.00021 0.00027 1.98910 A21 1.83177 -0.00005 -0.00115 -0.00031 -0.00147 1.83030 A22 1.97224 0.00001 0.00018 0.00012 0.00030 1.97255 A23 1.81468 0.00005 0.00070 0.00036 0.00107 1.81575 A24 1.92184 -0.00003 -0.00035 -0.00039 -0.00074 1.92110 A25 2.15423 -0.00001 -0.00010 -0.00006 -0.00016 2.15408 A26 2.15760 -0.00002 -0.00016 -0.00005 -0.00021 2.15739 A27 1.97121 0.00003 0.00027 0.00011 0.00038 1.97159 A28 2.15671 -0.00002 -0.00036 0.00005 -0.00031 2.15640 A29 2.15374 -0.00002 -0.00021 -0.00005 -0.00027 2.15347 A30 1.97267 0.00004 0.00056 0.00001 0.00057 1.97324 A31 1.86920 -0.00013 0.00048 -0.00063 -0.00015 1.86904 A32 1.69118 0.00004 0.00053 0.00014 0.00066 1.69184 A33 1.94208 0.00004 -0.00126 0.00050 -0.00076 1.94131 A34 2.03555 -0.00012 -0.00123 -0.00021 -0.00144 2.03411 D1 -0.03870 -0.00003 0.00017 0.00079 0.00097 -0.03773 D2 3.13075 -0.00002 0.00017 0.00115 0.00131 3.13207 D3 3.11034 -0.00002 -0.00001 0.00032 0.00031 3.11065 D4 -0.00339 -0.00001 -0.00002 0.00067 0.00065 -0.00273 D5 -0.88517 -0.00001 0.00009 -0.00056 -0.00047 -0.88564 D6 -3.12156 -0.00004 -0.00063 -0.00088 -0.00152 -3.12308 D7 1.05785 0.00003 0.00054 -0.00030 0.00023 1.05808 D8 2.24948 -0.00002 0.00026 -0.00011 0.00015 2.24963 D9 0.01309 -0.00005 -0.00047 -0.00043 -0.00090 0.01219 D10 -2.09069 0.00002 0.00071 0.00014 0.00085 -2.08984 D11 0.92874 -0.00001 0.00013 -0.00056 -0.00043 0.92831 D12 -3.09354 -0.00003 -0.00201 -0.00010 -0.00211 -3.09564 D13 -1.10778 -0.00006 -0.00094 -0.00044 -0.00137 -1.10916 D14 -2.23867 -0.00002 0.00013 -0.00086 -0.00073 -2.23940 D15 0.02224 -0.00003 -0.00200 -0.00041 -0.00241 0.01983 D16 2.00799 -0.00006 -0.00093 -0.00074 -0.00167 2.00632 D17 -0.87434 -0.00002 -0.00099 -0.00028 -0.00127 -0.87560 D18 2.27239 -0.00002 -0.00116 -0.00051 -0.00167 2.27072 D19 -3.13954 0.00003 0.00144 -0.00038 0.00106 -3.13848 D20 0.00718 0.00002 0.00128 -0.00062 0.00066 0.00784 D21 1.14368 0.00003 0.00036 -0.00006 0.00030 1.14397 D22 -1.99279 0.00002 0.00019 -0.00030 -0.00010 -1.99289 D23 1.05013 -0.00006 -0.00218 -0.00149 -0.00367 1.04646 D24 -0.99220 -0.00001 -0.00278 -0.00136 -0.00414 -0.99634 D25 -3.11493 -0.00007 -0.00273 -0.00166 -0.00438 -3.11932 D26 -0.00617 0.00004 0.00142 0.00067 0.00210 -0.00407 D27 -3.13847 0.00004 0.00122 0.00125 0.00247 -3.13599 D28 3.13008 0.00005 0.00159 0.00092 0.00251 3.13259 D29 -0.00222 0.00005 0.00139 0.00150 0.00289 0.00067 D30 0.00664 0.00001 0.00077 -0.00042 0.00035 0.00699 D31 3.13563 -0.00002 -0.00073 0.00017 -0.00056 3.13507 D32 -3.12912 0.00000 0.00059 -0.00069 -0.00010 -3.12922 D33 -0.00013 -0.00003 -0.00092 -0.00009 -0.00101 -0.00114 D34 0.87863 -0.00002 -0.00084 -0.00033 -0.00118 0.87746 D35 3.12412 0.00001 -0.00019 0.00003 -0.00016 3.12396 D36 -1.07549 0.00001 -0.00008 -0.00015 -0.00023 -1.07571 D37 -2.27199 -0.00002 -0.00064 -0.00090 -0.00154 -2.27353 D38 -0.02650 0.00001 0.00000 -0.00053 -0.00053 -0.02703 D39 2.05708 0.00001 0.00011 -0.00071 -0.00059 2.05649 D40 0.01023 0.00000 0.00044 -0.00042 0.00002 0.01025 D41 3.13274 0.00000 0.00090 -0.00064 0.00026 3.13300 D42 -3.12116 0.00000 0.00022 0.00021 0.00044 -3.12073 D43 0.00135 0.00000 0.00068 0.00000 0.00067 0.00203 D44 -2.93546 -0.00006 -0.00150 -0.00149 -0.00299 -2.93845 D45 -0.93171 -0.00004 -0.00252 -0.00107 -0.00359 -0.93530 D46 -0.91740 -0.00006 -0.00111 -0.00149 -0.00260 -0.91999 D47 1.08636 -0.00004 -0.00213 -0.00107 -0.00320 1.08315 D48 1.20019 -0.00003 -0.00067 -0.00133 -0.00200 1.19819 D49 -3.07924 -0.00001 -0.00169 -0.00091 -0.00261 -3.08185 D50 -0.07149 0.00007 0.00317 0.00178 0.00495 -0.06654 D51 1.87281 -0.00004 0.00359 0.00128 0.00487 1.87769 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.008935 0.001800 NO RMS Displacement 0.001953 0.001200 NO Predicted change in Energy=-1.904436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515401 4.982211 2.003388 2 6 0 -0.172857 4.983554 1.981331 3 6 0 0.451447 6.068910 1.129400 4 6 0 -0.120146 7.418958 1.555348 5 6 0 -1.603368 7.411051 1.614240 6 6 0 -2.185967 6.071083 1.233022 7 1 0 -2.130682 4.266103 2.534019 8 1 0 0.470136 4.279036 2.486729 9 1 0 1.558206 6.037752 1.077697 10 1 0 -3.288648 6.047567 1.290207 11 6 0 -2.363005 8.456370 1.950746 12 1 0 -1.961077 9.426046 2.207604 13 6 0 0.661452 8.463946 1.828921 14 1 0 1.740231 8.436250 1.764678 15 1 0 -3.442080 8.426765 1.978576 16 1 0 0.279348 9.431436 2.126757 17 16 0 -1.626837 5.819792 -0.543303 18 8 0 -2.020356 7.007586 -1.287809 19 8 0 0.046656 5.813233 -0.233027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342726 0.000000 3 C 2.411071 1.514444 0.000000 4 C 2.843452 2.472940 1.526689 0.000000 5 C 2.461390 2.841454 2.501735 1.484412 0.000000 6 C 1.492906 2.407343 2.639450 2.487625 1.510054 7 H 1.083028 2.157146 3.448254 3.865301 3.318848 8 H 2.161118 1.079450 2.246406 3.327914 3.856186 9 H 3.379073 2.219114 1.108404 2.225477 3.488464 10 H 2.188154 3.364214 3.743612 3.462719 2.191861 11 C 3.576449 4.105866 3.780967 2.502594 1.335281 12 H 4.470794 4.794232 4.272371 2.800512 2.130784 13 C 4.109940 3.582238 2.503923 1.333318 2.506808 14 H 4.752527 3.953221 2.769267 2.130658 3.500474 15 H 3.946855 4.748003 4.630349 3.497148 2.131966 16 H 4.799161 4.473175 3.511541 2.129829 2.808780 17 S 2.683206 3.031028 2.679414 3.038386 2.680979 18 O 3.897321 4.265822 3.582433 3.444353 2.959485 19 O 2.851696 2.374855 1.444104 2.409245 2.947540 6 7 8 9 10 6 C 0.000000 7 H 2.225669 0.000000 8 H 3.440654 2.601280 0.000000 9 H 3.747542 4.343675 2.502469 0.000000 10 H 1.104414 2.462026 4.322942 4.851521 0.000000 11 C 2.497211 4.237041 5.075833 4.689117 2.663730 12 H 3.500880 5.173038 5.699159 5.014238 3.744086 13 C 3.766787 5.090684 4.240611 2.693496 4.661802 14 H 4.614294 5.741601 4.406464 2.501573 5.587536 15 H 2.771806 4.397657 5.724274 5.614431 2.481526 16 H 4.262454 5.714435 5.168482 3.775328 4.988084 17 S 1.879123 3.483923 3.994035 3.580453 2.485007 18 O 2.694263 4.704708 5.281541 4.397989 3.029252 19 O 2.683354 3.845901 3.151217 2.013254 3.674154 11 12 13 14 15 11 C 0.000000 12 H 1.080645 0.000000 13 C 3.026919 2.818988 0.000000 14 H 4.107502 3.856885 1.081045 0.000000 15 H 1.079841 1.801219 4.106429 5.186733 0.000000 16 H 2.822013 2.241889 1.082011 1.804350 3.857505 17 S 3.703210 4.547997 4.225549 4.848688 4.056019 18 O 3.564354 4.250926 4.362005 5.049829 3.834663 19 O 4.190644 4.800009 3.414072 3.706648 4.888048 16 17 18 19 16 H 0.000000 17 S 4.879215 0.000000 18 O 4.777337 1.456023 0.000000 19 O 4.325982 1.702025 2.609901 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 -0.355534 0.983635 -1.705266 2 6 0 0.128478 1.911510 -0.864020 3 6 0 0.450292 1.407342 0.527306 4 6 0 1.372722 0.196401 0.411007 5 6 0 0.857752 -0.816119 -0.544550 6 6 0 -0.456048 -0.404348 -1.164741 7 1 0 -0.665013 1.167290 -2.726757 8 1 0 0.275930 2.956710 -1.089912 9 1 0 0.806118 2.186131 1.231178 10 1 0 -0.840662 -1.141946 -1.891205 11 6 0 1.458892 -1.972720 -0.834171 12 1 0 2.389242 -2.288920 -0.384438 13 6 0 2.502451 0.097300 1.112170 14 1 0 2.841416 0.851287 1.808778 15 1 0 1.059039 -2.696766 -1.528383 16 1 0 3.168608 -0.753123 1.050826 17 16 0 -1.627763 -0.268482 0.298039 18 8 0 -1.545982 -1.524582 1.029836 19 8 0 -0.797081 0.974212 1.112024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3557274 1.1202228 0.9707068 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8407985099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001015 -0.000012 0.000850 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323578262504E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087285 0.000004749 -0.000056461 2 6 -0.000135897 0.000009991 0.000001423 3 6 0.000080447 -0.000033362 0.000083335 4 6 -0.000088085 -0.000024484 -0.000038764 5 6 -0.000001231 -0.000057924 0.000020337 6 6 0.000053405 0.000056369 0.000041315 7 1 -0.000003985 0.000016225 0.000017100 8 1 0.000030303 0.000014411 -0.000018988 9 1 0.000004203 -0.000000693 -0.000034316 10 1 -0.000035044 0.000013059 -0.000022860 11 6 0.000022765 -0.000004493 -0.000032199 12 1 0.000007146 0.000013517 0.000011811 13 6 0.000008900 -0.000033078 0.000013732 14 1 0.000011676 0.000008364 0.000010671 15 1 -0.000020798 0.000003588 -0.000013067 16 1 0.000001931 0.000019197 0.000005447 17 16 -0.000008856 0.000047600 -0.000042444 18 8 -0.000041187 -0.000077635 0.000058143 19 8 0.000027023 0.000024598 -0.000004214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135897 RMS 0.000040115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081931 RMS 0.000021734 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 13 12 14 16 15 17 18 19 20 21 22 23 DE= -2.47D-06 DEPred=-1.90D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 4.5472D-01 4.5434D-02 Trust test= 1.30D+00 RLast= 1.51D-02 DXMaxT set to 2.70D-01 ITU= 1 1 1 -1 1 1 0 -1 0 0 -1 1 0 -1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00955 0.01547 0.01634 0.01809 0.01954 Eigenvalues --- 0.02031 0.02138 0.02705 0.02775 0.03633 Eigenvalues --- 0.04376 0.04485 0.05184 0.05826 0.06285 Eigenvalues --- 0.07475 0.07860 0.11316 0.11878 0.12083 Eigenvalues --- 0.14101 0.14781 0.15991 0.15998 0.16046 Eigenvalues --- 0.16093 0.16312 0.18671 0.20235 0.21458 Eigenvalues --- 0.24836 0.25105 0.27917 0.33513 0.33713 Eigenvalues --- 0.33800 0.34683 0.36721 0.37140 0.37173 Eigenvalues --- 0.37222 0.37369 0.38757 0.39493 0.42022 Eigenvalues --- 0.46305 0.50841 0.58228 0.71522 0.74463 Eigenvalues --- 0.81573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.32164406D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57518 -0.85570 0.23695 0.01211 0.03146 Iteration 1 RMS(Cart)= 0.00128530 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53738 -0.00007 -0.00002 -0.00012 -0.00014 2.53725 R2 2.82118 -0.00001 -0.00013 0.00008 -0.00005 2.82113 R3 2.04663 0.00000 0.00005 -0.00002 0.00003 2.04666 R4 2.86188 -0.00003 0.00009 0.00004 0.00013 2.86201 R5 2.03986 0.00000 -0.00002 0.00001 -0.00001 2.03986 R6 2.88502 -0.00001 0.00010 -0.00003 0.00007 2.88509 R7 2.09458 0.00001 -0.00022 0.00017 -0.00006 2.09452 R8 2.72896 0.00001 -0.00005 -0.00006 -0.00012 2.72884 R9 2.80513 -0.00003 0.00001 -0.00011 -0.00010 2.80503 R10 2.51961 0.00001 -0.00002 0.00002 -0.00001 2.51960 R11 2.85359 -0.00006 -0.00021 -0.00007 -0.00028 2.85331 R12 2.52332 0.00000 -0.00002 0.00007 0.00005 2.52336 R13 2.08704 0.00003 0.00012 -0.00001 0.00011 2.08715 R14 3.55103 -0.00002 0.00032 -0.00013 0.00019 3.55122 R15 2.04212 0.00002 0.00007 -0.00001 0.00005 2.04217 R16 2.04060 0.00002 0.00010 -0.00002 0.00008 2.04068 R17 2.04288 0.00001 0.00009 -0.00004 0.00004 2.04292 R18 2.04470 0.00002 0.00005 -0.00001 0.00005 2.04475 R19 2.75149 -0.00008 0.00000 -0.00007 -0.00008 2.75141 R20 3.21636 0.00004 0.00035 0.00009 0.00045 3.21681 A1 2.02628 0.00002 -0.00003 0.00000 -0.00003 2.02625 A2 2.18553 0.00000 0.00018 -0.00008 0.00010 2.18563 A3 2.07135 -0.00002 -0.00014 0.00008 -0.00007 2.07128 A4 2.00660 0.00001 0.00007 0.00006 0.00013 2.00673 A5 2.19844 0.00003 0.00029 0.00003 0.00033 2.19877 A6 2.07781 -0.00004 -0.00037 -0.00009 -0.00046 2.07736 A7 1.89912 -0.00003 -0.00014 -0.00011 -0.00024 1.89888 A8 2.00173 0.00002 -0.00034 0.00024 -0.00009 2.00163 A9 1.86323 0.00001 0.00033 0.00004 0.00037 1.86360 A10 1.99513 0.00002 0.00016 -0.00007 0.00009 1.99522 A11 1.89108 -0.00001 0.00001 -0.00012 -0.00011 1.89097 A12 1.80380 -0.00001 0.00002 0.00000 0.00003 1.80383 A13 1.96109 0.00002 0.00000 0.00007 0.00006 1.96115 A14 2.13039 -0.00003 -0.00017 -0.00001 -0.00018 2.13020 A15 2.19170 0.00000 0.00017 -0.00005 0.00012 2.19182 A16 1.96083 -0.00001 0.00003 0.00002 0.00005 1.96088 A17 2.18251 -0.00001 -0.00001 -0.00011 -0.00012 2.18239 A18 2.13981 0.00002 -0.00002 0.00009 0.00006 2.13987 A19 1.92159 -0.00001 0.00010 0.00011 0.00021 1.92180 A20 1.98910 0.00002 0.00017 0.00017 0.00034 1.98944 A21 1.83030 -0.00001 -0.00041 -0.00010 -0.00050 1.82980 A22 1.97255 0.00000 0.00014 -0.00008 0.00006 1.97260 A23 1.81575 0.00002 0.00030 -0.00001 0.00029 1.81604 A24 1.92110 -0.00002 -0.00034 -0.00011 -0.00045 1.92065 A25 2.15408 0.00000 -0.00005 0.00002 -0.00003 2.15405 A26 2.15739 0.00000 -0.00008 0.00002 -0.00006 2.15733 A27 1.97159 0.00000 0.00013 -0.00004 0.00009 1.97168 A28 2.15640 0.00001 -0.00005 0.00005 0.00000 2.15640 A29 2.15347 0.00000 -0.00008 0.00005 -0.00003 2.15344 A30 1.97324 -0.00001 0.00013 -0.00009 0.00004 1.97328 A31 1.86904 -0.00006 -0.00037 -0.00001 -0.00038 1.86866 A32 1.69184 0.00000 0.00018 -0.00006 0.00012 1.69196 A33 1.94131 0.00005 0.00026 0.00030 0.00056 1.94187 A34 2.03411 -0.00001 -0.00031 0.00012 -0.00018 2.03392 D1 -0.03773 0.00000 0.00045 0.00027 0.00073 -0.03701 D2 3.13207 0.00000 0.00064 -0.00009 0.00055 3.13261 D3 3.11065 0.00001 0.00019 0.00066 0.00085 3.11150 D4 -0.00273 0.00001 0.00038 0.00029 0.00067 -0.00207 D5 -0.88564 0.00000 -0.00026 -0.00001 -0.00028 -0.88591 D6 -3.12308 -0.00001 -0.00067 -0.00013 -0.00080 -3.12388 D7 1.05808 0.00001 -0.00008 -0.00002 -0.00010 1.05798 D8 2.24963 -0.00001 -0.00002 -0.00037 -0.00039 2.24925 D9 0.01219 -0.00002 -0.00043 -0.00049 -0.00091 0.01128 D10 -2.08984 0.00000 0.00016 -0.00038 -0.00021 -2.09005 D11 0.92831 -0.00002 -0.00029 -0.00018 -0.00046 0.92784 D12 -3.09564 0.00000 -0.00046 -0.00016 -0.00063 -3.09627 D13 -1.10916 0.00001 -0.00041 0.00000 -0.00041 -1.10956 D14 -2.23940 -0.00002 -0.00045 0.00017 -0.00028 -2.23968 D15 0.01983 0.00000 -0.00062 0.00018 -0.00044 0.01939 D16 2.00632 0.00001 -0.00057 0.00034 -0.00023 2.00609 D17 -0.87560 0.00000 -0.00032 -0.00039 -0.00072 -0.87632 D18 2.27072 0.00000 -0.00053 -0.00044 -0.00097 2.26974 D19 -3.13848 -0.00002 0.00013 -0.00058 -0.00045 -3.13893 D20 0.00784 -0.00002 -0.00008 -0.00063 -0.00071 0.00713 D21 1.14397 -0.00001 0.00000 -0.00047 -0.00047 1.14351 D22 -1.99289 -0.00001 -0.00021 -0.00051 -0.00073 -1.99361 D23 1.04646 -0.00004 -0.00117 -0.00060 -0.00177 1.04469 D24 -0.99634 0.00000 -0.00119 -0.00044 -0.00163 -0.99796 D25 -3.11932 -0.00001 -0.00139 -0.00030 -0.00169 -3.12101 D26 -0.00407 0.00001 0.00064 0.00071 0.00134 -0.00273 D27 -3.13599 0.00001 0.00089 0.00076 0.00165 -3.13435 D28 3.13259 0.00002 0.00086 0.00076 0.00161 3.13421 D29 0.00067 0.00002 0.00110 0.00081 0.00192 0.00259 D30 0.00699 0.00000 -0.00019 0.00021 0.00001 0.00701 D31 3.13507 0.00000 -0.00001 0.00007 0.00006 3.13513 D32 -3.12922 -0.00001 -0.00043 0.00015 -0.00028 -3.12950 D33 -0.00114 0.00000 -0.00024 0.00001 -0.00023 -0.00138 D34 0.87746 -0.00002 -0.00035 -0.00055 -0.00090 0.87656 D35 3.12396 0.00000 0.00007 -0.00029 -0.00022 3.12374 D36 -1.07571 -0.00002 -0.00008 -0.00048 -0.00055 -1.07626 D37 -2.27353 -0.00002 -0.00059 -0.00060 -0.00119 -2.27472 D38 -0.02703 -0.00001 -0.00017 -0.00035 -0.00052 -0.02755 D39 2.05649 -0.00002 -0.00032 -0.00053 -0.00085 2.05564 D40 0.01025 -0.00001 -0.00050 0.00002 -0.00048 0.00977 D41 3.13300 -0.00001 -0.00069 0.00014 -0.00055 3.13246 D42 -3.12073 -0.00001 -0.00023 0.00008 -0.00015 -3.12087 D43 0.00203 -0.00001 -0.00042 0.00021 -0.00021 0.00181 D44 -2.93845 -0.00004 -0.00126 -0.00073 -0.00199 -2.94044 D45 -0.93530 0.00000 -0.00102 -0.00043 -0.00145 -0.93675 D46 -0.91999 -0.00004 -0.00120 -0.00065 -0.00184 -0.92184 D47 1.08315 -0.00001 -0.00095 -0.00035 -0.00130 1.08185 D48 1.19819 -0.00004 -0.00103 -0.00081 -0.00184 1.19635 D49 -3.08185 0.00000 -0.00079 -0.00051 -0.00130 -3.08315 D50 -0.06654 0.00003 0.00149 0.00068 0.00217 -0.06437 D51 1.87769 -0.00002 0.00123 0.00073 0.00196 1.87965 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005840 0.001800 NO RMS Displacement 0.001285 0.001200 NO Predicted change in Energy=-3.148378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515000 4.982391 2.003628 2 6 0 -0.172544 4.983528 1.980642 3 6 0 0.451559 6.069226 1.128877 4 6 0 -0.120124 7.418993 1.555719 5 6 0 -1.603311 7.411201 1.614141 6 6 0 -2.185883 6.071215 1.233524 7 1 0 -2.130115 4.266575 2.534878 8 1 0 0.470966 4.278897 2.485212 9 1 0 1.558282 6.038095 1.077048 10 1 0 -3.288632 6.047723 1.290589 11 6 0 -2.362891 8.456950 1.949538 12 1 0 -1.960820 9.426676 2.206094 13 6 0 0.661641 8.463505 1.830611 14 1 0 1.740466 8.435546 1.766876 15 1 0 -3.442037 8.427618 1.976594 16 1 0 0.279632 9.430838 2.129165 17 16 0 -1.627304 5.818844 -0.542927 18 8 0 -2.023446 7.005320 -1.288066 19 8 0 0.046615 5.814509 -0.233618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342653 0.000000 3 C 2.411172 1.514512 0.000000 4 C 2.843120 2.472811 1.526725 0.000000 5 C 2.461427 2.841657 2.501773 1.484358 0.000000 6 C 1.492878 2.407235 2.639518 2.487504 1.509908 7 H 1.083045 2.157147 3.448395 3.864784 3.318728 8 H 2.161223 1.079445 2.246174 3.327694 3.856516 9 H 3.379071 2.219088 1.108373 2.225545 3.488490 10 H 2.188407 3.364325 3.743747 3.462675 2.191818 11 C 3.576927 4.106488 3.780984 2.502489 1.335306 12 H 4.471177 4.794822 4.272288 2.800347 2.130812 13 C 4.109241 3.581705 2.503825 1.333314 2.506833 14 H 4.751672 3.952433 2.769078 2.130672 3.500493 15 H 3.947632 4.748827 4.630414 3.497080 2.131992 16 H 4.798453 4.472705 3.511492 2.129827 2.808853 17 S 2.682761 3.030260 2.679420 3.039142 2.681253 18 O 3.896922 4.265903 3.583788 3.446865 2.960415 19 O 2.852426 2.375186 1.444041 2.409129 2.947185 6 7 8 9 10 6 C 0.000000 7 H 2.225615 0.000000 8 H 3.440636 2.601584 0.000000 9 H 3.747580 4.343710 2.501991 0.000000 10 H 1.104474 2.462297 4.323244 4.851625 0.000000 11 C 2.497146 4.237458 5.076792 4.689104 2.663754 12 H 3.500809 5.173336 5.700098 5.014111 3.744137 13 C 3.766691 5.089609 4.239788 2.693406 4.661790 14 H 4.614189 5.740343 4.405152 2.501365 5.587520 15 H 2.771770 4.398534 5.725572 5.614463 2.481540 16 H 4.262394 5.713239 5.167773 3.775262 4.988104 17 S 1.879223 3.483567 3.992968 3.580551 2.484789 18 O 2.693947 4.703935 5.281391 4.399780 3.027730 19 O 2.683739 3.846924 3.151224 2.013200 3.674435 11 12 13 14 15 11 C 0.000000 12 H 1.080672 0.000000 13 C 3.026877 2.818864 0.000000 14 H 4.107477 3.856783 1.081067 0.000000 15 H 1.079883 1.801330 4.106431 5.186751 0.000000 16 H 2.821995 2.241776 1.082035 1.804411 3.857531 17 S 3.703116 4.548055 4.226959 4.850174 4.055483 18 O 3.564341 4.251593 4.366021 5.054231 3.833189 19 O 4.189796 4.798932 3.414159 3.706878 4.887134 16 17 18 19 16 H 0.000000 17 S 4.880879 0.000000 18 O 4.781713 1.455983 0.000000 19 O 4.326070 1.702262 2.610564 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 -0.353940 0.982911 -1.705643 2 6 0 0.130924 1.910662 -0.864869 3 6 0 0.452653 1.406918 0.526705 4 6 0 1.373630 0.194825 0.410428 5 6 0 0.856606 -0.817934 -0.543681 6 6 0 -0.456348 -0.404563 -1.164245 7 1 0 -0.662782 1.166186 -2.727412 8 1 0 0.279434 2.955678 -1.090896 9 1 0 0.809782 2.185724 1.229849 10 1 0 -0.842387 -1.142319 -1.889884 11 6 0 1.455440 -1.976212 -0.831490 12 1 0 2.385326 -2.293418 -0.381442 13 6 0 2.504094 0.095398 1.110350 14 1 0 2.844610 0.849825 1.805760 15 1 0 1.053897 -2.700690 -1.524341 16 1 0 3.169383 -0.755740 1.049068 17 16 0 -1.628376 -0.265309 0.298095 18 8 0 -1.550500 -1.521959 1.029293 19 8 0 -0.794700 0.975417 1.112514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3561769 1.1199886 0.9702538 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8316042795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000344 -0.000039 0.000800 Ang= 0.10 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) = -0.323583492338E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008633 -0.000009199 -0.000018877 2 6 -0.000019871 0.000029400 -0.000022228 3 6 0.000017667 -0.000025463 0.000085505 4 6 -0.000023545 -0.000035441 -0.000026954 5 6 -0.000008271 0.000012644 0.000016148 6 6 0.000011403 -0.000011496 -0.000027151 7 1 0.000004227 0.000004908 0.000004788 8 1 0.000007137 0.000000593 0.000004683 9 1 0.000017231 0.000005938 -0.000038206 10 1 -0.000007082 0.000005479 0.000009815 11 6 0.000014407 -0.000012853 -0.000033792 12 1 -0.000003910 0.000002069 0.000002776 13 6 0.000008315 -0.000006237 0.000018023 14 1 -0.000002660 0.000012979 0.000007598 15 1 0.000000846 0.000006245 -0.000002396 16 1 0.000011241 0.000008287 0.000004841 17 16 0.000025145 0.000062118 -0.000005372 18 8 -0.000006643 -0.000055468 0.000030818 19 8 -0.000054270 0.000005498 -0.000010018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085505 RMS 0.000023249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059165 RMS 0.000011583 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 13 12 14 16 15 17 18 19 20 21 22 23 24 DE= -5.23D-07 DEPred=-3.15D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 7.65D-03 DXMaxT set to 2.70D-01 ITU= 0 1 1 1 -1 1 1 0 -1 0 0 -1 1 0 -1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00636 0.01527 0.01642 0.01785 0.01965 Eigenvalues --- 0.01993 0.02140 0.02744 0.02906 0.03387 Eigenvalues --- 0.04362 0.04484 0.05005 0.05716 0.06359 Eigenvalues --- 0.07483 0.07876 0.11395 0.11731 0.12043 Eigenvalues --- 0.14310 0.14951 0.15956 0.15998 0.16004 Eigenvalues --- 0.16103 0.16229 0.18746 0.20403 0.21213 Eigenvalues --- 0.24922 0.25015 0.27908 0.33562 0.33727 Eigenvalues --- 0.33780 0.34533 0.36670 0.37161 0.37222 Eigenvalues --- 0.37233 0.38453 0.39382 0.39549 0.41983 Eigenvalues --- 0.46359 0.50948 0.58243 0.71651 0.74551 Eigenvalues --- 0.80047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.55664701D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.89916 -1.13114 0.28789 -0.05465 -0.00126 Iteration 1 RMS(Cart)= 0.00120137 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53725 -0.00001 -0.00012 0.00011 -0.00001 2.53723 R2 2.82113 0.00000 0.00000 -0.00004 -0.00003 2.82110 R3 2.04666 0.00000 0.00001 0.00000 0.00001 2.04667 R4 2.86201 -0.00003 0.00003 -0.00007 -0.00005 2.86197 R5 2.03986 0.00001 0.00001 0.00003 0.00003 2.03989 R6 2.88509 -0.00001 -0.00001 0.00000 -0.00002 2.88508 R7 2.09452 0.00002 0.00005 -0.00003 0.00002 2.09454 R8 2.72884 0.00002 0.00005 0.00004 0.00008 2.72893 R9 2.80503 0.00000 -0.00008 0.00006 -0.00002 2.80501 R10 2.51960 0.00003 0.00002 0.00001 0.00002 2.51962 R11 2.85331 0.00000 -0.00012 0.00004 -0.00008 2.85323 R12 2.52336 -0.00002 0.00004 -0.00005 -0.00001 2.52335 R13 2.08715 0.00001 0.00008 -0.00002 0.00007 2.08722 R14 3.55122 -0.00003 0.00006 -0.00005 0.00001 3.55123 R15 2.04217 0.00000 0.00003 -0.00001 0.00002 2.04220 R16 2.04068 0.00000 0.00004 -0.00001 0.00003 2.04071 R17 2.04292 0.00000 0.00001 -0.00001 -0.00001 2.04292 R18 2.04475 0.00000 0.00003 0.00000 0.00003 2.04478 R19 2.75141 -0.00006 -0.00008 -0.00006 -0.00015 2.75126 R20 3.21681 -0.00003 0.00009 -0.00003 0.00005 3.21686 A1 2.02625 0.00000 0.00000 -0.00001 0.00000 2.02625 A2 2.18563 0.00000 0.00000 0.00001 0.00001 2.18564 A3 2.07128 0.00000 -0.00001 0.00000 -0.00001 2.07127 A4 2.00673 0.00001 0.00010 -0.00002 0.00008 2.00681 A5 2.19877 0.00000 0.00019 -0.00005 0.00014 2.19891 A6 2.07736 -0.00001 -0.00028 0.00006 -0.00022 2.07714 A7 1.89888 0.00000 -0.00015 -0.00005 -0.00020 1.89869 A8 2.00163 0.00001 0.00017 0.00007 0.00024 2.00187 A9 1.86360 0.00000 0.00012 0.00007 0.00019 1.86379 A10 1.99522 0.00000 0.00008 0.00004 0.00013 1.99535 A11 1.89097 -0.00001 -0.00015 0.00003 -0.00012 1.89085 A12 1.80383 0.00000 -0.00008 -0.00017 -0.00024 1.80359 A13 1.96115 0.00001 0.00009 -0.00005 0.00004 1.96119 A14 2.13020 0.00000 -0.00011 0.00004 -0.00007 2.13013 A15 2.19182 0.00000 0.00002 0.00002 0.00003 2.19185 A16 1.96088 0.00000 0.00001 0.00003 0.00004 1.96092 A17 2.18239 0.00000 -0.00010 0.00002 -0.00008 2.18230 A18 2.13987 0.00001 0.00009 -0.00005 0.00004 2.13992 A19 1.92180 0.00000 0.00010 0.00009 0.00019 1.92199 A20 1.98944 0.00000 0.00023 -0.00008 0.00015 1.98959 A21 1.82980 0.00000 -0.00018 -0.00003 -0.00021 1.82959 A22 1.97260 0.00000 -0.00003 -0.00001 -0.00003 1.97257 A23 1.81604 0.00000 0.00008 -0.00007 0.00002 1.81605 A24 1.92065 0.00000 -0.00023 0.00009 -0.00014 1.92051 A25 2.15405 0.00000 0.00000 0.00002 0.00002 2.15407 A26 2.15733 0.00000 -0.00001 0.00002 0.00001 2.15734 A27 1.97168 -0.00001 0.00001 -0.00004 -0.00003 1.97164 A28 2.15640 0.00001 0.00005 0.00004 0.00009 2.15648 A29 2.15344 0.00001 0.00002 0.00004 0.00006 2.15350 A30 1.97328 -0.00002 -0.00007 -0.00008 -0.00015 1.97313 A31 1.86866 -0.00001 -0.00023 0.00004 -0.00020 1.86847 A32 1.69196 0.00000 -0.00001 0.00000 -0.00002 1.69194 A33 1.94187 0.00002 0.00050 0.00005 0.00054 1.94241 A34 2.03392 0.00001 0.00007 0.00003 0.00009 2.03402 D1 -0.03701 0.00000 0.00046 0.00003 0.00049 -0.03652 D2 3.13261 0.00000 0.00022 0.00006 0.00029 3.13290 D3 3.11150 0.00000 0.00069 -0.00004 0.00064 3.11214 D4 -0.00207 0.00000 0.00045 -0.00001 0.00044 -0.00163 D5 -0.88591 0.00000 -0.00016 0.00008 -0.00007 -0.88598 D6 -3.12388 0.00000 -0.00039 0.00008 -0.00031 -3.12419 D7 1.05798 0.00000 -0.00011 0.00003 -0.00008 1.05790 D8 2.24925 0.00000 -0.00037 0.00015 -0.00022 2.24903 D9 0.01128 0.00000 -0.00060 0.00015 -0.00045 0.01083 D10 -2.09005 0.00000 -0.00032 0.00010 -0.00022 -2.09028 D11 0.92784 0.00000 -0.00031 0.00010 -0.00021 0.92764 D12 -3.09627 0.00001 -0.00019 0.00018 -0.00001 -3.09628 D13 -1.10956 0.00001 -0.00012 0.00006 -0.00006 -1.10963 D14 -2.23968 0.00000 -0.00008 0.00007 -0.00001 -2.23970 D15 0.01939 0.00001 0.00004 0.00014 0.00018 0.01957 D16 2.00609 0.00001 0.00011 0.00002 0.00013 2.00622 D17 -0.87632 0.00000 -0.00043 -0.00038 -0.00081 -0.87713 D18 2.26974 0.00000 -0.00056 -0.00053 -0.00109 2.26865 D19 -3.13893 -0.00002 -0.00060 -0.00047 -0.00107 -3.14000 D20 0.00713 -0.00002 -0.00073 -0.00062 -0.00135 0.00578 D21 1.14351 -0.00001 -0.00045 -0.00031 -0.00076 1.14275 D22 -1.99361 -0.00001 -0.00058 -0.00046 -0.00104 -1.99466 D23 1.04469 -0.00001 -0.00093 -0.00021 -0.00114 1.04355 D24 -0.99796 0.00000 -0.00074 -0.00021 -0.00095 -0.99891 D25 -3.12101 0.00000 -0.00072 -0.00018 -0.00090 -3.12191 D26 -0.00273 0.00001 0.00082 0.00049 0.00131 -0.00142 D27 -3.13435 0.00001 0.00102 0.00067 0.00169 -3.13266 D28 3.13421 0.00001 0.00096 0.00064 0.00160 3.13581 D29 0.00259 0.00001 0.00116 0.00083 0.00198 0.00457 D30 0.00701 0.00000 0.00004 0.00008 0.00012 0.00713 D31 3.13513 0.00000 0.00013 0.00010 0.00023 3.13536 D32 -3.12950 0.00000 -0.00011 -0.00009 -0.00020 -3.12970 D33 -0.00138 0.00000 -0.00002 -0.00007 -0.00009 -0.00147 D34 0.87656 -0.00001 -0.00058 -0.00036 -0.00095 0.87561 D35 3.12374 -0.00001 -0.00022 -0.00040 -0.00062 3.12312 D36 -1.07626 -0.00001 -0.00046 -0.00033 -0.00079 -1.07706 D37 -2.27472 -0.00001 -0.00078 -0.00054 -0.00132 -2.27604 D38 -0.02755 -0.00001 -0.00041 -0.00058 -0.00099 -0.02853 D39 2.05564 -0.00001 -0.00065 -0.00051 -0.00116 2.05448 D40 0.00977 0.00000 -0.00023 -0.00008 -0.00031 0.00946 D41 3.13246 0.00000 -0.00024 -0.00012 -0.00037 3.13209 D42 -3.12087 0.00000 -0.00001 0.00012 0.00011 -3.12077 D43 0.00181 0.00000 -0.00003 0.00007 0.00005 0.00186 D44 -2.94044 -0.00001 -0.00114 -0.00022 -0.00136 -2.94180 D45 -0.93675 0.00000 -0.00067 -0.00016 -0.00083 -0.93758 D46 -0.92184 -0.00001 -0.00107 -0.00017 -0.00123 -0.92307 D47 1.08185 0.00000 -0.00060 -0.00011 -0.00070 1.08115 D48 1.19635 -0.00002 -0.00117 -0.00016 -0.00133 1.19502 D49 -3.08315 0.00000 -0.00070 -0.00010 -0.00080 -3.08395 D50 -0.06437 0.00001 0.00107 0.00025 0.00133 -0.06304 D51 1.87965 0.00000 0.00095 0.00031 0.00126 1.88090 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004893 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.380597D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514575 4.982441 2.003845 2 6 0 -0.172140 4.983522 1.980116 3 6 0 0.451646 6.069437 1.128442 4 6 0 -0.120056 7.418940 1.556065 5 6 0 -1.603252 7.411292 1.613993 6 6 0 -2.185830 6.071185 1.233984 7 1 0 -2.129434 4.266797 2.535638 8 1 0 0.471752 4.278841 2.484171 9 1 0 1.558349 6.038418 1.075895 10 1 0 -3.288600 6.047695 1.291317 11 6 0 -2.362788 8.457464 1.948139 12 1 0 -1.960667 9.427324 2.204157 13 6 0 0.661807 8.463048 1.832267 14 1 0 1.740657 8.435007 1.769046 15 1 0 -3.441971 8.428412 1.974571 16 1 0 0.279921 9.430203 2.131611 17 16 0 -1.627911 5.818337 -0.542614 18 8 0 -2.026035 7.003871 -1.288041 19 8 0 0.046183 5.815415 -0.234076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342645 0.000000 3 C 2.411206 1.514487 0.000000 4 C 2.842836 2.472609 1.526716 0.000000 5 C 2.461537 2.841865 2.501787 1.484346 0.000000 6 C 1.492860 2.407213 2.639588 2.487489 1.509864 7 H 1.083053 2.157151 3.448433 3.864346 3.318757 8 H 2.161309 1.079463 2.246027 3.327437 3.856825 9 H 3.379207 2.219237 1.108383 2.225634 3.488560 10 H 2.188522 3.364407 3.743854 3.462669 2.191783 11 C 3.577479 4.107096 3.780954 2.502419 1.335299 12 H 4.471701 4.795457 4.272215 2.800264 2.130827 13 C 4.108613 3.581121 2.503779 1.333327 2.506856 14 H 4.750987 3.951720 2.769087 2.130729 3.500537 15 H 3.948472 4.749642 4.630438 3.497042 2.132003 16 H 4.797826 4.472168 3.511494 2.129886 2.808963 17 S 2.682540 3.029910 2.679559 3.039738 2.681244 18 O 3.896702 4.266099 3.584894 3.448765 2.960835 19 O 2.852736 2.375365 1.444086 2.409052 2.946662 6 7 8 9 10 6 C 0.000000 7 H 2.225601 0.000000 8 H 3.440669 2.601723 0.000000 9 H 3.747658 4.343874 2.502008 0.000000 10 H 1.104510 2.462438 4.323424 4.851743 0.000000 11 C 2.497130 4.238077 5.077680 4.689126 2.663743 12 H 3.500800 5.173916 5.701048 5.014093 3.744139 13 C 3.766694 5.088642 4.238949 2.693458 4.661788 14 H 4.614243 5.739272 4.404003 2.501466 5.587567 15 H 2.771800 4.399612 5.726767 5.614525 2.481565 16 H 4.262472 5.712180 5.166975 3.775330 4.988166 17 S 1.879231 3.483452 3.992500 3.580539 2.484713 18 O 2.693706 4.703488 5.281507 4.400921 3.026786 19 O 2.683748 3.847447 3.151354 2.013058 3.674447 11 12 13 14 15 11 C 0.000000 12 H 1.080683 0.000000 13 C 3.026819 2.818776 0.000000 14 H 4.107413 3.856658 1.081065 0.000000 15 H 1.079898 1.801333 4.106391 5.186706 0.000000 16 H 2.822020 2.241763 1.082050 1.804333 3.857555 17 S 3.702551 4.547556 4.228163 4.851596 4.054569 18 O 3.563593 4.251217 4.369213 5.057855 3.831296 19 O 4.188750 4.797741 3.414489 3.707560 4.886010 16 17 18 19 16 H 0.000000 17 S 4.882303 0.000000 18 O 4.785242 1.455905 0.000000 19 O 4.326408 1.702290 2.611008 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 -0.352493 0.983194 -1.705560 2 6 0 0.133567 1.910370 -0.864854 3 6 0 0.455062 1.406334 0.526642 4 6 0 1.374455 0.193096 0.409886 5 6 0 0.855256 -0.819453 -0.543246 6 6 0 -0.456918 -0.404045 -1.163992 7 1 0 -0.660823 1.166731 -2.727446 8 1 0 0.283400 2.955236 -1.090786 9 1 0 0.813227 2.184601 1.229871 10 1 0 -0.844190 -1.141440 -1.889396 11 6 0 1.451584 -1.979339 -0.829742 12 1 0 2.380857 -2.298010 -0.379433 13 6 0 2.505692 0.092822 1.108462 14 1 0 2.847947 0.847187 1.803081 15 1 0 1.048393 -2.703827 -1.521647 16 1 0 3.170098 -0.758993 1.046761 17 16 0 -1.628867 -0.262527 0.298204 18 8 0 -1.554240 -1.519810 1.028497 19 8 0 -0.792545 0.976195 1.113022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3565416 1.1199154 0.9698740 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8266795838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 -0.000081 0.000798 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323585874727E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001168 -0.000007470 0.000003445 2 6 0.000017535 0.000019093 -0.000014847 3 6 -0.000018946 -0.000008586 0.000018425 4 6 0.000016174 -0.000008145 -0.000005824 5 6 0.000008082 0.000018187 0.000002736 6 6 -0.000011558 -0.000027911 -0.000032361 7 1 0.000007014 -0.000002741 -0.000007401 8 1 -0.000011614 -0.000001587 0.000011618 9 1 0.000009446 0.000004194 -0.000016009 10 1 0.000008942 -0.000000929 0.000023022 11 6 -0.000003651 0.000001515 -0.000024709 12 1 -0.000004505 -0.000002793 -0.000000792 13 6 -0.000001893 0.000001291 0.000021331 14 1 -0.000004624 0.000004635 0.000001551 15 1 0.000005947 0.000003286 0.000002324 16 1 0.000006155 -0.000002177 0.000000826 17 16 0.000038528 0.000014976 0.000024162 18 8 0.000005830 -0.000001211 -0.000005474 19 8 -0.000068030 -0.000003628 -0.000002021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068030 RMS 0.000015714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049841 RMS 0.000008197 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 13 12 14 16 15 17 18 19 20 21 22 23 24 25 DE= -2.38D-07 DEPred=-1.38D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 6.28D-03 DXMaxT set to 2.70D-01 ITU= 0 0 1 1 1 -1 1 1 0 -1 0 0 -1 1 0 -1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00412 0.01483 0.01624 0.01774 0.01941 Eigenvalues --- 0.02026 0.02182 0.02532 0.02765 0.03579 Eigenvalues --- 0.04359 0.04429 0.04688 0.05655 0.06396 Eigenvalues --- 0.07475 0.07821 0.11045 0.11788 0.12076 Eigenvalues --- 0.14049 0.15174 0.15996 0.15999 0.16059 Eigenvalues --- 0.16115 0.16366 0.18756 0.20409 0.21662 Eigenvalues --- 0.24877 0.25149 0.27828 0.33591 0.33658 Eigenvalues --- 0.33749 0.34201 0.36651 0.37158 0.37219 Eigenvalues --- 0.37222 0.38314 0.39115 0.40691 0.41941 Eigenvalues --- 0.46383 0.51284 0.58188 0.71808 0.74448 Eigenvalues --- 0.80179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.35547625D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.09819 -1.52962 0.44751 -0.00640 -0.00969 Iteration 1 RMS(Cart)= 0.00120505 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53723 -0.00001 0.00005 -0.00007 -0.00003 2.53721 R2 2.82110 0.00000 -0.00002 0.00002 0.00001 2.82110 R3 2.04667 -0.00001 0.00000 -0.00002 -0.00001 2.04666 R4 2.86197 -0.00001 -0.00010 0.00000 -0.00009 2.86187 R5 2.03989 0.00000 0.00004 -0.00002 0.00002 2.03991 R6 2.88508 0.00000 -0.00004 0.00001 -0.00003 2.88505 R7 2.09454 0.00001 0.00004 0.00000 0.00005 2.09459 R8 2.72893 0.00000 0.00011 -0.00005 0.00006 2.72899 R9 2.80501 0.00000 0.00002 -0.00002 0.00000 2.80501 R10 2.51962 0.00001 0.00002 -0.00003 0.00000 2.51962 R11 2.85323 0.00001 0.00001 0.00001 0.00002 2.85325 R12 2.52335 0.00000 -0.00003 0.00003 -0.00001 2.52334 R13 2.08722 -0.00001 0.00002 -0.00001 0.00001 2.08723 R14 3.55123 -0.00001 -0.00007 -0.00005 -0.00011 3.55112 R15 2.04220 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04071 -0.00001 0.00000 0.00000 0.00000 2.04071 R17 2.04292 0.00000 -0.00002 0.00000 -0.00002 2.04290 R18 2.04478 0.00000 0.00001 -0.00001 0.00000 2.04478 R19 2.75126 0.00000 -0.00013 0.00004 -0.00009 2.75117 R20 3.21686 -0.00005 -0.00006 -0.00003 -0.00008 3.21678 A1 2.02625 0.00000 0.00000 0.00002 0.00002 2.02628 A2 2.18564 0.00000 -0.00003 -0.00002 -0.00005 2.18559 A3 2.07127 0.00001 0.00002 0.00000 0.00002 2.07129 A4 2.00681 0.00000 0.00003 -0.00002 0.00001 2.00682 A5 2.19891 -0.00002 0.00002 -0.00006 -0.00004 2.19887 A6 2.07714 0.00001 -0.00005 0.00008 0.00003 2.07717 A7 1.89869 0.00001 -0.00012 -0.00009 -0.00021 1.89847 A8 2.00187 0.00000 0.00027 -0.00005 0.00022 2.00209 A9 1.86379 -0.00001 0.00008 0.00002 0.00010 1.86389 A10 1.99535 -0.00001 0.00009 -0.00002 0.00007 1.99542 A11 1.89085 0.00000 -0.00008 0.00010 0.00003 1.89088 A12 1.80359 0.00000 -0.00026 0.00007 -0.00020 1.80339 A13 1.96119 -0.00001 0.00001 -0.00005 -0.00004 1.96115 A14 2.13013 0.00001 0.00000 0.00004 0.00004 2.13018 A15 2.19185 0.00000 -0.00001 0.00000 0.00000 2.19185 A16 1.96092 0.00000 0.00002 0.00003 0.00005 1.96097 A17 2.18230 0.00000 -0.00004 0.00000 -0.00004 2.18226 A18 2.13992 0.00000 0.00002 -0.00003 -0.00001 2.13990 A19 1.92199 0.00000 0.00013 0.00006 0.00019 1.92218 A20 1.98959 0.00000 0.00002 -0.00003 -0.00001 1.98957 A21 1.82959 0.00000 -0.00005 -0.00002 -0.00008 1.82951 A22 1.97257 0.00000 -0.00006 -0.00002 -0.00008 1.97249 A23 1.81605 -0.00001 -0.00008 -0.00005 -0.00013 1.81593 A24 1.92051 0.00001 0.00003 0.00006 0.00009 1.92061 A25 2.15407 0.00000 0.00003 -0.00001 0.00003 2.15409 A26 2.15734 0.00000 0.00003 0.00000 0.00003 2.15737 A27 1.97164 0.00000 -0.00007 0.00000 -0.00006 1.97158 A28 2.15648 0.00000 0.00009 -0.00001 0.00007 2.15656 A29 2.15350 0.00000 0.00008 -0.00001 0.00006 2.15357 A30 1.97313 -0.00001 -0.00016 0.00003 -0.00014 1.97299 A31 1.86847 0.00001 -0.00003 0.00002 -0.00001 1.86845 A32 1.69194 0.00000 -0.00005 -0.00004 -0.00009 1.69185 A33 1.94241 0.00000 0.00031 -0.00002 0.00029 1.94270 A34 2.03402 0.00001 0.00014 0.00006 0.00020 2.03422 D1 -0.03652 0.00000 0.00024 0.00001 0.00025 -0.03627 D2 3.13290 0.00000 0.00011 -0.00007 0.00004 3.13294 D3 3.11214 0.00000 0.00034 -0.00008 0.00026 3.11240 D4 -0.00163 0.00000 0.00021 -0.00016 0.00005 -0.00158 D5 -0.88598 0.00000 0.00003 0.00008 0.00011 -0.88587 D6 -3.12419 0.00001 -0.00002 0.00008 0.00006 -3.12412 D7 1.05790 0.00000 -0.00003 0.00004 0.00001 1.05791 D8 2.24903 0.00001 -0.00006 0.00016 0.00010 2.24913 D9 0.01083 0.00001 -0.00011 0.00017 0.00005 0.01088 D10 -2.09028 0.00000 -0.00012 0.00012 0.00000 -2.09028 D11 0.92764 0.00001 -0.00003 0.00013 0.00009 0.92773 D12 -3.09628 0.00001 0.00020 -0.00003 0.00018 -3.09610 D13 -1.10963 0.00001 0.00007 0.00004 0.00012 -1.10951 D14 -2.23970 0.00001 0.00009 0.00020 0.00029 -2.23941 D15 0.01957 0.00001 0.00033 0.00004 0.00037 0.01994 D16 2.00622 0.00001 0.00020 0.00011 0.00031 2.00653 D17 -0.87713 -0.00001 -0.00061 -0.00040 -0.00101 -0.87814 D18 2.26865 -0.00001 -0.00081 -0.00057 -0.00138 2.26727 D19 -3.14000 -0.00001 -0.00095 -0.00023 -0.00118 -3.14118 D20 0.00578 -0.00001 -0.00115 -0.00040 -0.00155 0.00423 D21 1.14275 -0.00001 -0.00062 -0.00037 -0.00099 1.14176 D22 -1.99466 -0.00001 -0.00082 -0.00054 -0.00136 -1.99602 D23 1.04355 0.00000 -0.00058 -0.00011 -0.00069 1.04285 D24 -0.99891 0.00000 -0.00045 -0.00007 -0.00051 -0.99942 D25 -3.12191 0.00000 -0.00037 -0.00012 -0.00050 -3.12241 D26 -0.00142 0.00001 0.00091 0.00050 0.00141 -0.00001 D27 -3.13266 0.00001 0.00120 0.00059 0.00179 -3.13087 D28 3.13581 0.00001 0.00112 0.00067 0.00179 3.13760 D29 0.00457 0.00001 0.00141 0.00076 0.00218 0.00674 D30 0.00713 0.00000 0.00014 0.00012 0.00027 0.00740 D31 3.13536 0.00000 0.00020 0.00012 0.00032 3.13568 D32 -3.12970 0.00000 -0.00009 -0.00006 -0.00015 -3.12985 D33 -0.00147 0.00000 -0.00003 -0.00006 -0.00010 -0.00157 D34 0.87561 -0.00001 -0.00069 -0.00036 -0.00105 0.87456 D35 3.12312 -0.00001 -0.00060 -0.00038 -0.00097 3.12215 D36 -1.07706 -0.00001 -0.00064 -0.00034 -0.00098 -1.07803 D37 -2.27604 -0.00001 -0.00097 -0.00045 -0.00142 -2.27747 D38 -0.02853 -0.00001 -0.00088 -0.00047 -0.00135 -0.02988 D39 2.05448 -0.00001 -0.00092 -0.00043 -0.00135 2.05312 D40 0.00946 0.00000 -0.00011 -0.00008 -0.00019 0.00927 D41 3.13209 0.00000 -0.00012 -0.00006 -0.00018 3.13191 D42 -3.12077 0.00000 0.00021 0.00002 0.00023 -3.12053 D43 0.00186 0.00000 0.00020 0.00004 0.00025 0.00211 D44 -2.94180 0.00000 -0.00069 -0.00005 -0.00074 -2.94254 D45 -0.93758 0.00000 -0.00038 -0.00008 -0.00047 -0.93805 D46 -0.92307 0.00000 -0.00060 -0.00001 -0.00061 -0.92368 D47 1.08115 0.00000 -0.00029 -0.00005 -0.00034 1.08081 D48 1.19502 0.00000 -0.00070 -0.00003 -0.00073 1.19429 D49 -3.08395 0.00000 -0.00039 -0.00006 -0.00046 -3.08440 D50 -0.06304 0.00000 0.00065 0.00013 0.00078 -0.06226 D51 1.88090 0.00001 0.00067 0.00013 0.00081 1.88171 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004897 0.001800 NO RMS Displacement 0.001205 0.001200 NO Predicted change in Energy=-7.308387D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514073 4.982442 2.004069 2 6 0 -0.171663 4.983577 1.979669 3 6 0 0.451653 6.069616 1.127896 4 6 0 -0.119954 7.418884 1.556337 5 6 0 -1.603169 7.411383 1.613774 6 6 0 -2.185793 6.071085 1.234465 7 1 0 -2.128590 4.266801 2.536248 8 1 0 0.472483 4.278920 2.483449 9 1 0 1.558343 6.038724 1.074513 10 1 0 -3.288536 6.047557 1.292430 11 6 0 -2.362708 8.457974 1.946575 12 1 0 -1.960595 9.428026 2.201875 13 6 0 0.661965 8.462568 1.833971 14 1 0 1.740831 8.434483 1.771222 15 1 0 -3.441907 8.429136 1.972545 16 1 0 0.280181 9.429487 2.134202 17 16 0 -1.628724 5.818016 -0.542304 18 8 0 -2.028154 7.002953 -1.287894 19 8 0 0.045463 5.816017 -0.234518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342632 0.000000 3 C 2.411162 1.514437 0.000000 4 C 2.842583 2.472367 1.526702 0.000000 5 C 2.461711 2.842064 2.501741 1.484346 0.000000 6 C 1.492863 2.407223 2.639599 2.487540 1.509876 7 H 1.083046 2.157107 3.448369 3.863997 3.318949 8 H 2.161285 1.079472 2.246008 3.327144 3.857070 9 H 3.379282 2.219361 1.108407 2.225686 3.488575 10 H 2.188520 3.364409 3.743871 3.462672 2.191745 11 C 3.578102 4.107701 3.780889 2.502388 1.335294 12 H 4.472330 4.796121 4.272153 2.800238 2.130837 13 C 4.107962 3.580438 2.503795 1.333325 2.506852 14 H 4.750285 3.950928 2.769195 2.130760 3.500551 15 H 3.949334 4.750413 4.630397 3.497029 2.132017 16 H 4.797134 4.471483 3.511522 2.129921 2.809021 17 S 2.682414 3.029796 2.679709 3.040306 2.681072 18 O 3.896634 4.266310 3.585610 3.450199 2.960930 19 O 2.852765 2.375442 1.444117 2.409088 2.946076 6 7 8 9 10 6 C 0.000000 7 H 2.225613 0.000000 8 H 3.440676 2.601637 0.000000 9 H 3.747691 4.343945 2.502219 0.000000 10 H 1.104516 2.462448 4.323409 4.851784 0.000000 11 C 2.497127 4.238922 5.078488 4.689127 2.663677 12 H 3.500808 5.174773 5.701969 5.014104 3.744075 13 C 3.766740 5.087716 4.237999 2.693564 4.661760 14 H 4.614341 5.738228 4.402804 2.501673 5.587593 15 H 2.771820 4.400863 5.727806 5.614537 2.481532 16 H 4.262561 5.711143 5.165975 3.775436 4.988164 17 S 1.879170 3.483334 3.992377 3.580532 2.484736 18 O 2.693608 4.703263 5.281720 4.401552 3.026452 19 O 2.683557 3.847561 3.151565 2.012949 3.674334 11 12 13 14 15 11 C 0.000000 12 H 1.080682 0.000000 13 C 3.026773 2.818738 0.000000 14 H 4.107352 3.856572 1.081054 0.000000 15 H 1.079896 1.801294 4.106347 5.186649 0.000000 16 H 2.822039 2.241798 1.082050 1.804242 3.857561 17 S 3.701707 4.546739 4.229373 4.853062 4.053399 18 O 3.562415 4.250180 4.371871 5.060901 3.829250 19 O 4.187648 4.796550 3.415106 3.708588 4.884799 16 17 18 19 16 H 0.000000 17 S 4.883680 0.000000 18 O 4.788237 1.455859 0.000000 19 O 4.327019 1.702246 2.611188 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 -0.351123 0.984099 -1.705165 2 6 0 0.136240 1.910401 -0.864270 3 6 0 0.457298 1.405584 0.526989 4 6 0 1.375225 0.191332 0.409432 5 6 0 0.853858 -0.820743 -0.543018 6 6 0 -0.457554 -0.403113 -1.163912 7 1 0 -0.659147 1.168330 -2.727011 8 1 0 0.287526 2.955107 -1.090016 9 1 0 0.816420 2.183081 1.230619 10 1 0 -0.845810 -1.139792 -1.889526 11 6 0 1.447621 -1.982184 -0.828523 12 1 0 2.376186 -2.302546 -0.377958 13 6 0 2.507305 0.090047 1.106492 14 1 0 2.851284 0.844108 1.800573 15 1 0 1.042865 -2.706386 -1.519811 16 1 0 3.170874 -0.762362 1.043999 17 16 0 -1.629320 -0.260107 0.298208 18 8 0 -1.557341 -1.517964 1.027686 19 8 0 -0.790695 0.976668 1.113521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568777 1.1199294 0.9695361 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8248433498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000097 0.000761 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587415068E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019198 0.000001213 0.000007047 2 6 0.000039669 -0.000000423 0.000002805 3 6 -0.000017434 0.000010130 -0.000031011 4 6 0.000018088 0.000003962 0.000003292 5 6 0.000009784 0.000008507 -0.000005750 6 6 -0.000017856 -0.000019838 -0.000004965 7 1 0.000000453 -0.000006574 -0.000009720 8 1 -0.000010941 -0.000001140 0.000008702 9 1 -0.000002544 0.000000956 -0.000000099 10 1 0.000010043 -0.000004432 0.000021446 11 6 -0.000010545 0.000007377 -0.000012068 12 1 -0.000000613 -0.000001985 -0.000002104 13 6 0.000001061 0.000009240 0.000019354 14 1 -0.000000681 -0.000003523 -0.000002186 15 1 0.000003129 -0.000000518 0.000001586 16 1 -0.000001555 -0.000005054 -0.000000806 17 16 0.000037186 -0.000022310 0.000025800 18 8 0.000008742 0.000031537 -0.000022254 19 8 -0.000046786 -0.000007127 0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046786 RMS 0.000014972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042068 RMS 0.000008139 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 13 12 14 16 15 17 18 19 20 21 22 23 24 25 26 DE= -1.54D-07 DEPred=-7.31D-08 R= 2.11D+00 Trust test= 2.11D+00 RLast= 6.08D-03 DXMaxT set to 2.70D-01 ITU= 0 0 0 1 1 1 -1 1 1 0 -1 0 0 -1 1 0 -1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00263 0.01317 0.01591 0.01777 0.01898 Eigenvalues --- 0.02005 0.02094 0.02216 0.02755 0.03593 Eigenvalues --- 0.04378 0.04467 0.05060 0.05792 0.06351 Eigenvalues --- 0.07467 0.07918 0.11127 0.11821 0.12113 Eigenvalues --- 0.14097 0.14954 0.15993 0.15999 0.16069 Eigenvalues --- 0.16143 0.16531 0.18683 0.20376 0.21728 Eigenvalues --- 0.24818 0.25253 0.27838 0.33555 0.33715 Eigenvalues --- 0.33836 0.34391 0.36641 0.37112 0.37180 Eigenvalues --- 0.37222 0.37472 0.38978 0.40429 0.42045 Eigenvalues --- 0.46274 0.50914 0.58299 0.71847 0.74483 Eigenvalues --- 0.84008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.82662860D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.61909 -2.25936 0.48186 0.22644 -0.06803 Iteration 1 RMS(Cart)= 0.00132445 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53721 0.00002 -0.00001 0.00006 0.00005 2.53726 R2 2.82110 0.00000 0.00002 -0.00003 0.00000 2.82110 R3 2.04666 0.00000 -0.00003 0.00002 -0.00001 2.04665 R4 2.86187 0.00001 -0.00011 0.00004 -0.00007 2.86180 R5 2.03991 0.00000 0.00000 0.00000 0.00000 2.03991 R6 2.88505 0.00000 -0.00002 0.00000 -0.00002 2.88503 R7 2.09459 0.00000 0.00004 -0.00003 0.00001 2.09460 R8 2.72899 -0.00001 -0.00001 0.00002 0.00000 2.72899 R9 2.80501 0.00000 0.00002 -0.00001 0.00002 2.80502 R10 2.51962 0.00000 -0.00003 0.00003 0.00000 2.51962 R11 2.85325 0.00001 0.00009 -0.00004 0.00005 2.85331 R12 2.52334 0.00001 -0.00001 0.00002 0.00001 2.52335 R13 2.08723 -0.00001 -0.00004 0.00001 -0.00003 2.08720 R14 3.55112 0.00001 -0.00021 0.00014 -0.00007 3.55105 R15 2.04219 0.00000 -0.00002 0.00001 -0.00001 2.04219 R16 2.04071 0.00000 -0.00003 0.00002 -0.00001 2.04070 R17 2.04290 0.00000 -0.00003 0.00002 -0.00001 2.04289 R18 2.04478 0.00000 -0.00003 0.00001 -0.00002 2.04476 R19 2.75117 0.00003 -0.00003 0.00005 0.00001 2.75119 R20 3.21678 -0.00004 -0.00009 -0.00009 -0.00018 3.21660 A1 2.02628 -0.00001 0.00003 0.00002 0.00005 2.02633 A2 2.18559 0.00000 -0.00007 0.00002 -0.00004 2.18555 A3 2.07129 0.00000 0.00004 -0.00004 0.00000 2.07129 A4 2.00682 0.00000 -0.00005 -0.00001 -0.00006 2.00676 A5 2.19887 -0.00001 -0.00017 0.00005 -0.00013 2.19875 A6 2.07717 0.00001 0.00022 -0.00003 0.00019 2.07736 A7 1.89847 0.00001 -0.00020 -0.00003 -0.00023 1.89824 A8 2.00209 -0.00001 0.00012 -0.00001 0.00011 2.00220 A9 1.86389 0.00000 0.00008 -0.00004 0.00004 1.86393 A10 1.99542 0.00000 0.00000 0.00002 0.00002 1.99544 A11 1.89088 0.00000 0.00016 0.00004 0.00020 1.89107 A12 1.80339 0.00000 -0.00013 0.00001 -0.00012 1.80327 A13 1.96115 -0.00001 -0.00011 0.00002 -0.00009 1.96106 A14 2.13018 0.00001 0.00013 -0.00003 0.00009 2.13027 A15 2.19185 0.00000 -0.00001 0.00001 0.00000 2.19185 A16 1.96097 0.00000 0.00006 0.00001 0.00008 1.96104 A17 2.18226 0.00001 0.00000 0.00000 0.00000 2.18227 A18 2.13990 -0.00001 -0.00007 -0.00001 -0.00008 2.13982 A19 1.92218 0.00001 0.00019 0.00009 0.00028 1.92245 A20 1.98957 -0.00001 -0.00015 0.00000 -0.00015 1.98942 A21 1.82951 0.00000 -0.00001 -0.00004 -0.00005 1.82946 A22 1.97249 0.00000 -0.00009 0.00001 -0.00008 1.97242 A23 1.81593 -0.00001 -0.00019 -0.00012 -0.00031 1.81562 A24 1.92061 0.00001 0.00026 0.00004 0.00030 1.92091 A25 2.15409 0.00000 0.00003 -0.00002 0.00001 2.15410 A26 2.15737 0.00000 0.00004 -0.00002 0.00002 2.15740 A27 1.97158 0.00000 -0.00007 0.00003 -0.00003 1.97155 A28 2.15656 0.00000 0.00004 -0.00003 0.00001 2.15657 A29 2.15357 0.00000 0.00005 -0.00003 0.00002 2.15359 A30 1.97299 0.00000 -0.00010 0.00006 -0.00004 1.97295 A31 1.86845 0.00002 0.00015 -0.00005 0.00010 1.86856 A32 1.69185 0.00000 -0.00012 0.00002 -0.00010 1.69175 A33 1.94270 -0.00001 -0.00002 0.00000 -0.00002 1.94268 A34 2.03422 0.00001 0.00019 0.00002 0.00021 2.03443 D1 -0.03627 0.00000 0.00004 -0.00002 0.00002 -0.03625 D2 3.13294 0.00000 -0.00012 0.00000 -0.00012 3.13281 D3 3.11240 0.00000 -0.00011 -0.00008 -0.00019 3.11221 D4 -0.00158 0.00000 -0.00026 -0.00007 -0.00033 -0.00191 D5 -0.88587 0.00000 0.00024 0.00010 0.00034 -0.88553 D6 -3.12412 0.00001 0.00033 0.00001 0.00033 -3.12379 D7 1.05791 0.00000 0.00010 -0.00002 0.00008 1.05798 D8 2.24913 0.00001 0.00037 0.00016 0.00054 2.24966 D9 0.01088 0.00001 0.00046 0.00007 0.00053 0.01141 D10 -2.09028 0.00000 0.00023 0.00004 0.00027 -2.09000 D11 0.92773 0.00001 0.00033 -0.00001 0.00032 0.92805 D12 -3.09610 0.00000 0.00025 -0.00001 0.00024 -3.09586 D13 -1.10951 0.00000 0.00020 -0.00002 0.00018 -1.10933 D14 -2.23941 0.00001 0.00047 -0.00002 0.00045 -2.23897 D15 0.01994 0.00000 0.00039 -0.00002 0.00037 0.02031 D16 2.00653 0.00000 0.00034 -0.00003 0.00031 2.00684 D17 -0.87814 -0.00001 -0.00110 -0.00013 -0.00123 -0.87937 D18 2.26727 -0.00001 -0.00150 -0.00025 -0.00174 2.26553 D19 -3.14118 0.00000 -0.00108 -0.00012 -0.00120 3.14080 D20 0.00423 0.00000 -0.00149 -0.00023 -0.00172 0.00252 D21 1.14176 -0.00001 -0.00102 -0.00017 -0.00119 1.14056 D22 -1.99602 -0.00001 -0.00142 -0.00028 -0.00171 -1.99772 D23 1.04285 0.00001 -0.00036 0.00006 -0.00030 1.04255 D24 -0.99942 0.00000 -0.00025 0.00009 -0.00016 -0.99958 D25 -3.12241 0.00000 -0.00026 0.00004 -0.00021 -3.12262 D26 -0.00001 0.00001 0.00137 0.00024 0.00161 0.00160 D27 -3.13087 0.00001 0.00173 0.00034 0.00207 -3.12880 D28 3.13760 0.00001 0.00179 0.00036 0.00215 3.13975 D29 0.00674 0.00001 0.00215 0.00046 0.00261 0.00935 D30 0.00740 0.00000 0.00038 0.00005 0.00043 0.00783 D31 3.13568 0.00000 0.00033 0.00011 0.00044 3.13613 D32 -3.12985 0.00000 -0.00008 -0.00008 -0.00015 -3.13001 D33 -0.00157 0.00000 -0.00013 -0.00002 -0.00014 -0.00171 D34 0.87456 0.00000 -0.00103 -0.00022 -0.00125 0.87331 D35 3.12215 -0.00001 -0.00116 -0.00013 -0.00129 3.12086 D36 -1.07803 0.00000 -0.00101 -0.00015 -0.00116 -1.07919 D37 -2.27747 0.00000 -0.00138 -0.00032 -0.00170 -2.27916 D38 -0.02988 -0.00001 -0.00150 -0.00023 -0.00173 -0.03161 D39 2.05312 0.00000 -0.00135 -0.00025 -0.00160 2.05152 D40 0.00927 0.00000 -0.00003 -0.00008 -0.00011 0.00917 D41 3.13191 0.00000 0.00005 -0.00017 -0.00012 3.13179 D42 -3.12053 0.00000 0.00036 0.00003 0.00040 -3.12014 D43 0.00211 0.00000 0.00045 -0.00006 0.00038 0.00249 D44 -2.94254 0.00001 -0.00021 0.00004 -0.00017 -2.94271 D45 -0.93805 0.00000 -0.00024 0.00003 -0.00021 -0.93825 D46 -0.92368 0.00001 -0.00009 0.00007 -0.00001 -0.92369 D47 1.08081 0.00000 -0.00011 0.00006 -0.00005 1.08076 D48 1.19429 0.00001 -0.00017 0.00004 -0.00013 1.19416 D49 -3.08440 0.00000 -0.00019 0.00003 -0.00017 -3.08457 D50 -0.06226 -0.00001 0.00041 -0.00006 0.00035 -0.06190 D51 1.88171 0.00001 0.00052 -0.00011 0.00042 1.88213 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005451 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-3.657514D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513495 4.982389 2.004347 2 6 0 -0.171070 4.983670 1.979249 3 6 0 0.451588 6.069807 1.127189 4 6 0 -0.119846 7.418847 1.556540 5 6 0 -1.603088 7.411490 1.613521 6 6 0 -2.185800 6.070939 1.235124 7 1 0 -2.127618 4.266547 2.536700 8 1 0 0.473306 4.279074 2.482823 9 1 0 1.558246 6.039044 1.072919 10 1 0 -3.288473 6.047310 1.294061 11 6 0 -2.362687 8.458540 1.944754 12 1 0 -1.960616 9.428870 2.199044 13 6 0 0.662142 8.462046 1.835804 14 1 0 1.741025 8.433862 1.773481 15 1 0 -3.441894 8.429839 1.970323 16 1 0 0.280430 9.428657 2.137087 17 16 0 -1.629738 5.817821 -0.541916 18 8 0 -2.029869 7.002515 -1.287530 19 8 0 0.044511 5.816383 -0.234994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342660 0.000000 3 C 2.411107 1.514399 0.000000 4 C 2.842378 2.472123 1.526692 0.000000 5 C 2.461971 2.842313 2.501664 1.484354 0.000000 6 C 1.492863 2.407284 2.639596 2.487635 1.509905 7 H 1.083041 2.157104 3.448300 3.863788 3.319346 8 H 2.161243 1.079473 2.246095 3.326861 3.857347 9 H 3.379300 2.219411 1.108414 2.225699 3.488536 10 H 2.188404 3.364375 3.743850 3.462688 2.191704 11 C 3.578869 4.108418 3.780820 2.502400 1.335298 12 H 4.473144 4.796936 4.272108 2.800257 2.130843 13 C 4.107288 3.579654 2.503852 1.333326 2.506860 14 H 4.749512 3.949971 2.769313 2.130765 3.500560 15 H 3.950290 4.751258 4.630316 3.497045 2.132030 16 H 4.796362 4.470646 3.511561 2.129928 2.809044 17 S 2.682333 3.029817 2.679800 3.040818 2.680745 18 O 3.896666 4.266464 3.585867 3.451124 2.960659 19 O 2.852644 2.375450 1.444119 2.409253 2.945497 6 7 8 9 10 6 C 0.000000 7 H 2.225605 0.000000 8 H 3.440695 2.601512 0.000000 9 H 3.747693 4.343961 2.502483 0.000000 10 H 1.104500 2.462287 4.323286 4.851769 0.000000 11 C 2.497098 4.240102 5.079401 4.689112 2.663552 12 H 3.500793 5.176050 5.703062 5.014127 3.743949 13 C 3.766826 5.086869 4.236927 2.693684 4.661738 14 H 4.614454 5.737196 4.401425 2.501869 5.587605 15 H 2.771768 4.402398 5.728900 5.614502 2.481393 16 H 4.262640 5.710146 5.164779 3.775545 4.988114 17 S 1.879134 3.483132 3.992441 3.580485 2.484930 18 O 2.693683 4.703170 5.281911 4.401654 3.026733 19 O 2.683343 3.847392 3.151780 2.012861 3.674251 11 12 13 14 15 11 C 0.000000 12 H 1.080679 0.000000 13 C 3.026793 2.818786 0.000000 14 H 4.107359 3.856590 1.081048 0.000000 15 H 1.079891 1.801267 4.106366 5.186657 0.000000 16 H 2.822090 2.241903 1.082041 1.804207 3.857609 17 S 3.700559 4.545549 4.230625 4.854562 4.051899 18 O 3.560680 4.248317 4.374057 5.063416 3.826836 19 O 4.186514 4.795325 3.416022 3.709895 4.883502 16 17 18 19 16 H 0.000000 17 S 4.885073 0.000000 18 O 4.790788 1.455866 0.000000 19 O 4.327926 1.702149 2.611090 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 -0.349946 0.985445 -1.704557 2 6 0 0.138752 1.910706 -0.863248 3 6 0 0.459290 1.404706 0.527660 4 6 0 1.375939 0.189609 0.408989 5 6 0 0.852441 -0.821840 -0.542970 6 6 0 -0.458189 -0.401912 -1.164035 7 1 0 -0.658001 1.170668 -2.726209 8 1 0 0.291452 2.955280 -1.088661 9 1 0 0.819314 2.181296 1.231842 10 1 0 -0.847205 -1.137613 -1.890211 11 6 0 1.443561 -1.984843 -0.827617 12 1 0 2.371312 -2.307059 -0.376707 13 6 0 2.509020 0.087364 1.104282 14 1 0 2.854642 0.841037 1.797959 15 1 0 1.037251 -2.708583 -1.518469 16 1 0 3.171874 -0.765505 1.040628 17 16 0 -1.629704 -0.258049 0.298154 18 8 0 -1.559682 -1.516402 1.026982 19 8 0 -0.789141 0.976884 1.114062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571657 1.1200386 0.9692386 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8250828579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 -0.000131 0.000702 Ang= -0.08 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) = -0.323588612159E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007720 0.000006992 -0.000000960 2 6 -0.000006543 -0.000017256 0.000017908 3 6 0.000000458 0.000019856 -0.000039377 4 6 0.000001398 0.000008371 0.000008676 5 6 0.000002297 -0.000000121 -0.000006664 6 6 -0.000003785 -0.000004447 0.000020577 7 1 -0.000002024 -0.000002863 -0.000002263 8 1 -0.000001640 0.000002824 -0.000001212 9 1 -0.000003593 -0.000000118 0.000006217 10 1 0.000001997 -0.000004189 0.000004937 11 6 -0.000003496 0.000006007 -0.000001489 12 1 0.000002458 -0.000000021 -0.000000845 13 6 0.000001648 0.000001866 0.000007466 14 1 0.000001089 -0.000005809 -0.000002601 15 1 -0.000000706 -0.000002443 0.000000035 16 1 -0.000005208 -0.000003116 -0.000000996 17 16 0.000008923 -0.000025012 0.000001585 18 8 0.000006323 0.000026171 -0.000013705 19 8 -0.000007314 -0.000006693 0.000002711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039377 RMS 0.000009759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026577 RMS 0.000004954 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 13 12 14 16 15 17 18 19 20 21 22 23 24 25 26 27 DE= -1.20D-07 DEPred=-3.66D-08 R= 3.27D+00 Trust test= 3.27D+00 RLast= 6.94D-03 DXMaxT set to 2.70D-01 ITU= 0 0 0 0 1 1 1 -1 1 1 0 -1 0 0 -1 1 0 -1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00227 0.01089 0.01565 0.01782 0.01820 Eigenvalues --- 0.01968 0.02003 0.02222 0.02758 0.03493 Eigenvalues --- 0.04373 0.04475 0.05155 0.05863 0.06236 Eigenvalues --- 0.07471 0.07938 0.11348 0.11782 0.12069 Eigenvalues --- 0.14475 0.14604 0.15982 0.15999 0.16033 Eigenvalues --- 0.16131 0.16323 0.18749 0.20615 0.21314 Eigenvalues --- 0.24877 0.25081 0.27899 0.33599 0.33750 Eigenvalues --- 0.33822 0.34783 0.36328 0.36732 0.37164 Eigenvalues --- 0.37223 0.37239 0.38676 0.39747 0.42172 Eigenvalues --- 0.46277 0.50954 0.58384 0.71619 0.74594 Eigenvalues --- 0.82073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.78691125D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.57628 -0.72032 -0.20982 0.51743 -0.16357 Iteration 1 RMS(Cart)= 0.00043070 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53726 -0.00001 0.00002 -0.00003 -0.00001 2.53725 R2 2.82110 0.00000 0.00000 0.00000 0.00000 2.82110 R3 2.04665 0.00000 0.00000 0.00001 0.00000 2.04665 R4 2.86180 0.00002 0.00001 0.00003 0.00004 2.86184 R5 2.03991 0.00000 -0.00001 0.00000 -0.00002 2.03989 R6 2.88503 0.00000 0.00001 0.00000 0.00001 2.88504 R7 2.09460 0.00000 -0.00002 0.00001 -0.00001 2.09459 R8 2.72899 -0.00001 -0.00006 0.00000 -0.00006 2.72893 R9 2.80502 0.00000 0.00000 0.00000 0.00000 2.80502 R10 2.51962 -0.00001 -0.00001 0.00000 -0.00001 2.51961 R11 2.85331 0.00000 0.00001 0.00000 0.00001 2.85332 R12 2.52335 0.00000 0.00002 -0.00001 0.00000 2.52335 R13 2.08720 0.00000 -0.00002 0.00001 -0.00001 2.08719 R14 3.55105 0.00002 0.00000 0.00003 0.00004 3.55108 R15 2.04219 0.00000 0.00000 0.00001 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04289 0.00000 0.00001 0.00000 0.00001 2.04289 R18 2.04476 0.00000 -0.00001 0.00000 -0.00001 2.04475 R19 2.75119 0.00003 0.00006 0.00000 0.00006 2.75124 R20 3.21660 -0.00001 -0.00004 -0.00001 -0.00005 3.21654 A1 2.02633 0.00000 0.00002 0.00001 0.00003 2.02636 A2 2.18555 0.00000 -0.00001 0.00000 -0.00001 2.18554 A3 2.07129 0.00000 -0.00001 -0.00001 -0.00003 2.07126 A4 2.00676 0.00000 -0.00004 -0.00001 -0.00005 2.00671 A5 2.19875 0.00000 -0.00006 0.00006 -0.00001 2.19874 A6 2.07736 0.00000 0.00011 -0.00005 0.00006 2.07742 A7 1.89824 0.00000 -0.00007 -0.00004 -0.00012 1.89812 A8 2.00220 0.00000 -0.00006 0.00002 -0.00004 2.00216 A9 1.86393 0.00000 0.00000 -0.00001 -0.00001 1.86393 A10 1.99544 0.00000 -0.00003 0.00000 -0.00002 1.99542 A11 1.89107 0.00001 0.00014 0.00004 0.00017 1.89125 A12 1.80327 0.00000 0.00005 -0.00001 0.00004 1.80331 A13 1.96106 0.00000 -0.00005 0.00002 -0.00003 1.96103 A14 2.13027 0.00000 0.00004 -0.00003 0.00002 2.13029 A15 2.19185 0.00000 0.00001 0.00001 0.00001 2.19186 A16 1.96104 0.00000 0.00003 -0.00002 0.00001 1.96106 A17 2.18227 0.00000 0.00002 -0.00001 0.00001 2.18227 A18 2.13982 0.00000 -0.00005 0.00003 -0.00002 2.13980 A19 1.92245 0.00000 0.00010 0.00000 0.00010 1.92256 A20 1.98942 0.00000 -0.00008 0.00000 -0.00008 1.98934 A21 1.82946 0.00000 -0.00002 0.00003 0.00001 1.82947 A22 1.97242 0.00000 -0.00001 0.00001 -0.00001 1.97241 A23 1.81562 0.00000 -0.00012 -0.00003 -0.00015 1.81547 A24 1.92091 0.00000 0.00014 -0.00002 0.00012 1.92103 A25 2.15410 0.00000 -0.00001 0.00000 -0.00002 2.15409 A26 2.15740 0.00000 0.00000 0.00000 -0.00001 2.15739 A27 1.97155 0.00000 0.00002 0.00001 0.00002 1.97157 A28 2.15657 0.00000 -0.00003 0.00000 -0.00004 2.15653 A29 2.15359 0.00000 -0.00002 -0.00001 -0.00003 2.15356 A30 1.97295 0.00001 0.00006 0.00001 0.00007 1.97302 A31 1.86856 0.00001 0.00007 -0.00001 0.00006 1.86862 A32 1.69175 0.00000 -0.00002 -0.00001 -0.00003 1.69172 A33 1.94268 -0.00001 -0.00016 -0.00003 -0.00019 1.94249 A34 2.03443 0.00000 0.00003 0.00001 0.00004 2.03447 D1 -0.03625 0.00000 -0.00007 0.00000 -0.00007 -0.03632 D2 3.13281 0.00000 -0.00009 0.00001 -0.00008 3.13273 D3 3.11221 0.00000 -0.00023 0.00005 -0.00018 3.11203 D4 -0.00191 0.00000 -0.00025 0.00005 -0.00019 -0.00211 D5 -0.88553 0.00000 0.00016 -0.00001 0.00015 -0.88539 D6 -3.12379 0.00000 0.00016 -0.00003 0.00013 -3.12366 D7 1.05798 0.00000 0.00005 -0.00003 0.00003 1.05801 D8 2.24966 0.00000 0.00031 -0.00006 0.00025 2.24992 D9 0.01141 0.00000 0.00031 -0.00007 0.00023 0.01164 D10 -2.09000 0.00000 0.00020 -0.00007 0.00013 -2.08987 D11 0.92805 0.00000 0.00017 0.00002 0.00018 0.92823 D12 -3.09586 0.00000 0.00002 0.00000 0.00002 -3.09585 D13 -1.10933 0.00000 0.00004 0.00000 0.00004 -1.10929 D14 -2.23897 0.00000 0.00017 0.00002 0.00019 -2.23878 D15 0.02031 0.00000 0.00002 0.00000 0.00003 0.02033 D16 2.00684 0.00000 0.00005 0.00000 0.00005 2.00689 D17 -0.87937 0.00000 -0.00039 -0.00007 -0.00046 -0.87983 D18 2.26553 0.00000 -0.00058 -0.00008 -0.00066 2.26487 D19 3.14080 0.00000 -0.00022 -0.00007 -0.00029 3.14052 D20 0.00252 0.00000 -0.00041 -0.00008 -0.00048 0.00203 D21 1.14056 0.00000 -0.00035 -0.00008 -0.00044 1.14013 D22 -1.99772 0.00000 -0.00054 -0.00009 -0.00063 -1.99836 D23 1.04255 0.00000 0.00004 0.00006 0.00010 1.04264 D24 -0.99958 0.00000 0.00005 0.00009 0.00015 -0.99943 D25 -3.12262 0.00000 -0.00001 0.00007 0.00007 -3.12256 D26 0.00160 0.00001 0.00048 0.00008 0.00057 0.00216 D27 -3.12880 0.00000 0.00061 0.00008 0.00069 -3.12811 D28 3.13975 0.00001 0.00067 0.00009 0.00077 3.14052 D29 0.00935 0.00000 0.00080 0.00009 0.00090 0.01025 D30 0.00783 0.00000 0.00017 0.00002 0.00019 0.00802 D31 3.13613 0.00000 0.00014 0.00003 0.00017 3.13629 D32 -3.13001 0.00000 -0.00004 0.00001 -0.00003 -3.13004 D33 -0.00171 0.00000 -0.00007 0.00002 -0.00006 -0.00177 D34 0.87331 0.00000 -0.00038 -0.00004 -0.00043 0.87289 D35 3.12086 0.00000 -0.00042 -0.00003 -0.00045 3.12041 D36 -1.07919 0.00000 -0.00034 -0.00007 -0.00041 -1.07960 D37 -2.27916 0.00000 -0.00050 -0.00004 -0.00055 -2.27971 D38 -0.03161 0.00000 -0.00054 -0.00003 -0.00057 -0.03219 D39 2.05152 0.00000 -0.00046 -0.00007 -0.00053 2.05099 D40 0.00917 0.00000 0.00000 0.00001 0.00001 0.00918 D41 3.13179 0.00000 0.00000 0.00000 -0.00001 3.13178 D42 -3.12014 0.00000 0.00013 0.00001 0.00015 -3.11999 D43 0.00249 0.00000 0.00013 0.00000 0.00013 0.00262 D44 -2.94271 0.00001 0.00016 0.00010 0.00027 -2.94244 D45 -0.93825 0.00000 0.00000 0.00006 0.00007 -0.93819 D46 -0.92369 0.00001 0.00021 0.00011 0.00032 -0.92337 D47 1.08076 0.00000 0.00006 0.00007 0.00013 1.08089 D48 1.19416 0.00001 0.00020 0.00009 0.00029 1.19445 D49 -3.08457 0.00000 0.00004 0.00005 0.00009 -3.08448 D50 -0.06190 0.00000 -0.00002 -0.00008 -0.00010 -0.06201 D51 1.88213 0.00000 0.00000 -0.00010 -0.00010 1.88203 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001856 0.001800 NO RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-1.100930D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513287 4.982374 2.004467 2 6 0 -0.170872 4.983719 1.979145 3 6 0 0.451531 6.069874 1.126880 4 6 0 -0.119846 7.418841 1.556558 5 6 0 -1.603090 7.411527 1.613424 6 6 0 -2.185818 6.070877 1.235376 7 1 0 -2.127284 4.266435 2.536840 8 1 0 0.473610 4.279195 2.482664 9 1 0 1.558175 6.039158 1.072406 10 1 0 -3.288463 6.047171 1.294675 11 6 0 -2.362710 8.458724 1.944157 12 1 0 -1.960637 9.429156 2.198062 13 6 0 0.662182 8.461857 1.836373 14 1 0 1.741070 8.433590 1.774130 15 1 0 -3.441919 8.430037 1.969640 16 1 0 0.280474 9.428347 2.138034 17 16 0 -1.630108 5.817796 -0.541799 18 8 0 -2.030120 7.002615 -1.287337 19 8 0 0.044166 5.816358 -0.235169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342655 0.000000 3 C 2.411084 1.514421 0.000000 4 C 2.842300 2.472044 1.526698 0.000000 5 C 2.462065 2.842403 2.501645 1.484351 0.000000 6 C 1.492862 2.407304 2.639579 2.487650 1.509912 7 H 1.083043 2.157097 3.448284 3.863731 3.319500 8 H 2.161225 1.079464 2.246146 3.326746 3.857430 9 H 3.379262 2.219399 1.108410 2.225687 3.488509 10 H 2.188343 3.364342 3.743824 3.462685 2.191700 11 C 3.579129 4.108654 3.780807 2.502404 1.335301 12 H 4.473418 4.797196 4.272091 2.800251 2.130837 13 C 4.107033 3.579358 2.503864 1.333321 2.506861 14 H 4.749188 3.949577 2.769295 2.130742 3.500549 15 H 3.950597 4.751520 4.630288 3.497045 2.132029 16 H 4.796050 4.470310 3.511557 2.129903 2.809019 17 S 2.682358 3.029887 2.679786 3.040944 2.680615 18 O 3.896725 4.266456 3.585671 3.451106 2.960402 19 O 2.852571 2.375440 1.444089 2.409386 2.945389 6 7 8 9 10 6 C 0.000000 7 H 2.225589 0.000000 8 H 3.440699 2.601489 0.000000 9 H 3.747672 4.343929 2.502515 0.000000 10 H 1.104493 2.462180 4.323222 4.851738 0.000000 11 C 2.497093 4.240517 5.079682 4.689093 2.663538 12 H 3.500786 5.176508 5.703390 5.014102 3.743936 13 C 3.766839 5.086584 4.236498 2.693681 4.661731 14 H 4.614446 5.736816 4.400849 2.501833 5.587581 15 H 2.771745 4.402904 5.729228 5.614470 2.481366 16 H 4.262627 5.709788 5.164285 3.775537 4.988077 17 S 1.879153 3.483091 3.992530 3.580476 2.485033 18 O 2.693782 4.703239 5.281912 4.401420 3.027059 19 O 2.683303 3.847271 3.151810 2.012863 3.674250 11 12 13 14 15 11 C 0.000000 12 H 1.080680 0.000000 13 C 3.026813 2.818805 0.000000 14 H 4.107377 3.856618 1.081051 0.000000 15 H 1.079891 1.801281 4.106388 5.186676 0.000000 16 H 2.822088 2.241915 1.082037 1.804247 3.857615 17 S 3.700160 4.545108 4.230999 4.854971 4.051394 18 O 3.559976 4.247462 4.374407 5.063807 3.826044 19 O 4.186242 4.795014 3.416415 3.710346 4.883165 16 17 18 19 16 H 0.000000 17 S 4.885479 0.000000 18 O 4.791262 1.455896 0.000000 19 O 4.328325 1.702122 2.610925 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 -0.349635 0.985957 -1.704330 2 6 0 0.139357 1.910877 -0.862824 3 6 0 0.459656 1.404411 0.527993 4 6 0 1.376081 0.189179 0.408894 5 6 0 0.852077 -0.822069 -0.542997 6 6 0 -0.458309 -0.401503 -1.164163 7 1 0 -0.657743 1.171531 -2.725904 8 1 0 0.292431 2.955430 -1.088034 9 1 0 0.819909 2.180730 1.232351 10 1 0 -0.847447 -1.136854 -1.890617 11 6 0 1.442508 -1.985478 -0.827425 12 1 0 2.370001 -2.308205 -0.376345 13 6 0 2.509488 0.086770 1.103622 14 1 0 2.855453 0.840345 1.797240 15 1 0 1.035822 -2.709052 -1.518230 16 1 0 3.172233 -0.766145 1.039514 17 16 0 -1.629810 -0.257671 0.298065 18 8 0 -1.559955 -1.516095 1.026846 19 8 0 -0.788925 0.976857 1.114198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572274 1.1201065 0.9691759 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8262072244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000035 0.000154 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588849720E-01 A.U. after 9 cycles NFock= 8 Conv=0.90D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000448 0.000004389 -0.000004546 2 6 -0.000007226 -0.000010797 0.000009337 3 6 0.000007012 0.000011955 -0.000009515 4 6 -0.000006231 -0.000002134 -0.000000382 5 6 -0.000002561 -0.000003760 -0.000002094 6 6 0.000001636 0.000001159 0.000015758 7 1 -0.000001604 0.000000206 0.000002676 8 1 0.000003255 0.000001608 -0.000003197 9 1 -0.000000795 0.000000444 0.000000431 10 1 -0.000000964 -0.000002300 -0.000002677 11 6 -0.000000439 0.000003874 0.000000207 12 1 0.000001077 0.000000029 0.000000052 13 6 0.000004592 0.000001275 0.000001778 14 1 -0.000000261 -0.000001317 -0.000000303 15 1 -0.000000280 -0.000000984 -0.000000227 16 1 -0.000001557 -0.000000253 0.000000023 17 16 -0.000005136 -0.000002446 -0.000008839 18 8 0.000003113 0.000003445 -0.000000022 19 8 0.000005921 -0.000004392 0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015758 RMS 0.000004557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009649 RMS 0.000001918 Search for a local minimum. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 9 11 13 12 14 16 15 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.38D-08 DEPred=-1.10D-08 R= 2.16D+00 Trust test= 2.16D+00 RLast= 2.48D-03 DXMaxT set to 2.70D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 1 0 -1 0 0 -1 1 0 -1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00227 0.00964 0.01557 0.01779 0.01821 Eigenvalues --- 0.01955 0.02001 0.02204 0.02761 0.03325 Eigenvalues --- 0.04318 0.04427 0.04631 0.05597 0.06297 Eigenvalues --- 0.07481 0.07748 0.11209 0.11737 0.12056 Eigenvalues --- 0.13932 0.14860 0.15991 0.15998 0.16003 Eigenvalues --- 0.16068 0.16268 0.18717 0.20141 0.21091 Eigenvalues --- 0.24864 0.25037 0.27841 0.33580 0.33631 Eigenvalues --- 0.33754 0.34310 0.36658 0.37148 0.37211 Eigenvalues --- 0.37219 0.37379 0.38027 0.39382 0.41841 Eigenvalues --- 0.46329 0.50720 0.58599 0.71518 0.74695 Eigenvalues --- 0.78476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-9.89548621D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.48946 -0.57678 -0.05563 0.26751 -0.12456 Iteration 1 RMS(Cart)= 0.00007792 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53725 0.00000 -0.00001 0.00001 0.00000 2.53725 R2 2.82110 0.00000 -0.00001 0.00000 -0.00001 2.82109 R3 2.04665 0.00000 0.00001 0.00000 0.00001 2.04666 R4 2.86184 0.00001 0.00003 0.00000 0.00004 2.86188 R5 2.03989 0.00000 -0.00001 0.00000 -0.00001 2.03989 R6 2.88504 0.00000 0.00001 -0.00001 0.00000 2.88505 R7 2.09459 0.00000 -0.00001 0.00000 -0.00001 2.09459 R8 2.72893 0.00000 -0.00003 0.00001 -0.00002 2.72892 R9 2.80502 0.00000 -0.00001 0.00000 0.00000 2.80501 R10 2.51961 0.00000 0.00000 0.00001 0.00000 2.51962 R11 2.85332 0.00000 -0.00001 0.00000 -0.00001 2.85331 R12 2.52335 0.00000 0.00000 0.00000 0.00001 2.52336 R13 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 R14 3.55108 0.00001 0.00004 0.00001 0.00005 3.55114 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00001 0.00000 0.00000 2.04070 R17 2.04289 0.00000 0.00001 -0.00001 0.00000 2.04289 R18 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.75124 0.00000 0.00002 -0.00001 0.00001 2.75126 R20 3.21654 0.00000 0.00001 -0.00001 0.00000 3.21655 A1 2.02636 0.00000 0.00001 0.00001 0.00001 2.02638 A2 2.18554 0.00000 0.00001 -0.00001 0.00000 2.18554 A3 2.07126 0.00000 -0.00002 0.00000 -0.00002 2.07125 A4 2.00671 0.00000 -0.00001 0.00000 -0.00001 2.00670 A5 2.19874 0.00001 0.00003 0.00002 0.00005 2.19879 A6 2.07742 0.00000 -0.00002 -0.00001 -0.00003 2.07738 A7 1.89812 0.00000 -0.00003 0.00000 -0.00003 1.89810 A8 2.00216 0.00000 -0.00003 0.00002 -0.00001 2.00215 A9 1.86393 0.00000 0.00000 -0.00002 -0.00002 1.86391 A10 1.99542 0.00000 -0.00001 0.00000 0.00000 1.99542 A11 1.89125 0.00000 0.00005 0.00000 0.00005 1.89130 A12 1.80331 0.00000 0.00003 -0.00002 0.00001 1.80332 A13 1.96103 0.00000 0.00000 0.00001 0.00002 1.96105 A14 2.13029 0.00000 -0.00002 -0.00001 -0.00002 2.13026 A15 2.19186 0.00000 0.00001 0.00000 0.00001 2.19187 A16 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96105 A17 2.18227 0.00000 0.00000 0.00000 -0.00001 2.18227 A18 2.13980 0.00000 0.00000 0.00001 0.00002 2.13981 A19 1.92256 0.00000 0.00002 0.00000 0.00002 1.92258 A20 1.98934 0.00000 0.00000 0.00000 0.00000 1.98934 A21 1.82947 0.00000 -0.00001 0.00002 0.00001 1.82948 A22 1.97241 0.00000 0.00001 0.00001 0.00002 1.97243 A23 1.81547 0.00000 -0.00003 -0.00002 -0.00005 1.81542 A24 1.92103 0.00000 0.00000 -0.00001 -0.00001 1.92101 A25 2.15409 0.00000 -0.00001 0.00000 -0.00001 2.15408 A26 2.15739 0.00000 -0.00001 0.00000 -0.00001 2.15738 A27 1.97157 0.00000 0.00002 0.00000 0.00002 1.97159 A28 2.15653 0.00000 -0.00002 0.00001 -0.00001 2.15652 A29 2.15356 0.00000 -0.00002 0.00000 -0.00002 2.15354 A30 1.97302 0.00000 0.00004 -0.00001 0.00003 1.97305 A31 1.86862 0.00000 0.00000 0.00001 0.00000 1.86862 A32 1.69172 0.00000 0.00001 0.00000 0.00000 1.69172 A33 1.94249 0.00000 -0.00006 0.00000 -0.00007 1.94242 A34 2.03447 0.00000 -0.00001 0.00001 -0.00001 2.03446 D1 -0.03632 0.00000 -0.00001 0.00001 0.00000 -0.03632 D2 3.13273 0.00000 0.00000 0.00001 0.00001 3.13275 D3 3.11203 0.00000 -0.00003 0.00004 0.00001 3.11203 D4 -0.00211 0.00000 -0.00002 0.00004 0.00002 -0.00208 D5 -0.88539 0.00000 0.00002 -0.00001 0.00001 -0.88538 D6 -3.12366 0.00000 -0.00001 -0.00002 -0.00004 -3.12370 D7 1.05801 0.00000 -0.00001 -0.00002 -0.00003 1.05798 D8 2.24992 0.00000 0.00004 -0.00003 0.00000 2.24992 D9 0.01164 0.00000 0.00000 -0.00005 -0.00005 0.01160 D10 -2.08987 0.00000 0.00001 -0.00005 -0.00004 -2.08991 D11 0.92823 0.00000 0.00002 -0.00002 0.00001 0.92824 D12 -3.09585 0.00000 -0.00004 0.00001 -0.00003 -3.09587 D13 -1.10929 0.00000 -0.00002 -0.00001 -0.00003 -1.10932 D14 -2.23878 0.00000 0.00001 -0.00002 -0.00001 -2.23878 D15 0.02033 0.00000 -0.00005 0.00001 -0.00004 0.02029 D16 2.00689 0.00000 -0.00003 -0.00001 -0.00004 2.00685 D17 -0.87983 0.00000 -0.00007 0.00001 -0.00006 -0.87990 D18 2.26487 0.00000 -0.00011 -0.00001 -0.00012 2.26475 D19 3.14052 0.00000 0.00000 -0.00002 -0.00002 3.14050 D20 0.00203 0.00000 -0.00003 -0.00005 -0.00008 0.00196 D21 1.14013 0.00000 -0.00006 -0.00001 -0.00007 1.14006 D22 -1.99836 0.00000 -0.00010 -0.00003 -0.00013 -1.99848 D23 1.04264 0.00000 0.00003 0.00006 0.00009 1.04273 D24 -0.99943 0.00000 0.00004 0.00006 0.00011 -0.99933 D25 -3.12256 0.00000 0.00001 0.00007 0.00008 -3.12248 D26 0.00216 0.00000 0.00010 -0.00001 0.00009 0.00225 D27 -3.12811 0.00000 0.00011 0.00000 0.00012 -3.12799 D28 3.14052 0.00000 0.00013 0.00001 0.00015 3.14066 D29 0.01025 0.00000 0.00015 0.00003 0.00017 0.01042 D30 0.00802 0.00000 0.00003 0.00001 0.00004 0.00806 D31 3.13629 0.00000 0.00002 0.00002 0.00004 3.13633 D32 -3.13004 0.00000 -0.00001 -0.00001 -0.00002 -3.13006 D33 -0.00177 0.00000 -0.00001 -0.00001 -0.00002 -0.00179 D34 0.87289 0.00000 -0.00007 0.00001 -0.00006 0.87282 D35 3.12041 0.00000 -0.00005 0.00002 -0.00003 3.12038 D36 -1.07960 0.00000 -0.00006 -0.00001 -0.00006 -1.07966 D37 -2.27971 0.00000 -0.00008 -0.00001 -0.00009 -2.27980 D38 -0.03219 0.00000 -0.00006 0.00000 -0.00006 -0.03224 D39 2.05099 0.00000 -0.00007 -0.00002 -0.00009 2.05090 D40 0.00918 0.00000 0.00000 -0.00001 -0.00001 0.00917 D41 3.13178 0.00000 -0.00001 0.00001 -0.00001 3.13177 D42 -3.11999 0.00000 0.00002 0.00001 0.00002 -3.11996 D43 0.00262 0.00000 0.00000 0.00002 0.00002 0.00264 D44 -2.94244 0.00000 0.00008 0.00006 0.00014 -2.94230 D45 -0.93819 0.00000 0.00001 0.00005 0.00007 -0.93812 D46 -0.92337 0.00000 0.00009 0.00006 0.00015 -0.92322 D47 1.08089 0.00000 0.00003 0.00005 0.00008 1.08097 D48 1.19445 0.00000 0.00009 0.00005 0.00014 1.19459 D49 -3.08448 0.00000 0.00003 0.00004 0.00007 -3.08441 D50 -0.06201 0.00000 -0.00003 -0.00007 -0.00010 -0.06211 D51 1.88203 0.00000 -0.00005 -0.00007 -0.00011 1.88191 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.755952D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3427 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0795 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5267 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1084 -DE/DX = 0.0 ! ! R8 R(3,19) 1.4441 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4844 -DE/DX = 0.0 ! ! R10 R(4,13) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5099 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3353 -DE/DX = 0.0 ! ! R13 R(6,10) 1.1045 -DE/DX = 0.0 ! ! R14 R(6,17) 1.8792 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0799 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(13,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.102 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.2223 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.6747 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.9762 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.9785 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.0272 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7545 -DE/DX = 0.0 ! ! A8 A(2,3,9) 114.7154 -DE/DX = 0.0 ! ! A9 A(2,3,19) 106.7952 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.3291 -DE/DX = 0.0 ! ! A11 A(4,3,19) 108.3606 -DE/DX = 0.0 ! ! A12 A(9,3,19) 103.322 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3588 -DE/DX = 0.0 ! ! A14 A(3,4,13) 122.0564 -DE/DX = 0.0 ! ! A15 A(5,4,13) 125.5845 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.3603 -DE/DX = 0.0 ! ! A17 A(4,5,11) 125.035 -DE/DX = 0.0 ! ! A18 A(6,5,11) 122.6015 -DE/DX = 0.0 ! ! A19 A(1,6,5) 110.1543 -DE/DX = 0.0 ! ! A20 A(1,6,10) 113.981 -DE/DX = 0.0 ! ! A21 A(1,6,17) 104.8209 -DE/DX = 0.0 ! ! A22 A(5,6,10) 113.0108 -DE/DX = 0.0 ! ! A23 A(5,6,17) 104.0188 -DE/DX = 0.0 ! ! A24 A(10,6,17) 110.0666 -DE/DX = 0.0 ! ! A25 A(5,11,12) 123.4201 -DE/DX = 0.0 ! ! A26 A(5,11,15) 123.6094 -DE/DX = 0.0 ! ! A27 A(12,11,15) 112.9627 -DE/DX = 0.0 ! ! A28 A(4,13,14) 123.5603 -DE/DX = 0.0 ! ! A29 A(4,13,16) 123.3899 -DE/DX = 0.0 ! ! A30 A(14,13,16) 113.0459 -DE/DX = 0.0 ! ! A31 A(6,17,18) 107.064 -DE/DX = 0.0 ! ! A32 A(6,17,19) 96.9284 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2965 -DE/DX = 0.0 ! ! A34 A(3,19,17) 116.5666 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.081 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.4924 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.306 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1206 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -50.729 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.9725 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 60.6193 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 128.9107 -DE/DX = 0.0 ! ! D9 D(7,1,6,10) 0.6672 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -119.741 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 53.1837 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -177.3789 -DE/DX = 0.0 ! ! D13 D(1,2,3,19) -63.5576 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -128.2724 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 1.165 -DE/DX = 0.0 ! ! D16 D(8,2,3,19) 114.9863 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -50.4108 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 129.7674 -DE/DX = 0.0 ! ! D19 D(9,3,4,5) 179.9384 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 0.1165 -DE/DX = 0.0 ! ! D21 D(19,3,4,5) 65.3244 -DE/DX = 0.0 ! ! D22 D(19,3,4,13) -114.4974 -DE/DX = 0.0 ! ! D23 D(2,3,19,17) 59.739 -DE/DX = 0.0 ! ! D24 D(4,3,19,17) -57.2633 -DE/DX = 0.0 ! ! D25 D(9,3,19,17) -178.9093 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.124 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -179.2273 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 179.9384 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) 0.587 -DE/DX = 0.0 ! ! D30 D(3,4,13,14) 0.4593 -DE/DX = 0.0 ! ! D31 D(3,4,13,16) 179.6963 -DE/DX = 0.0 ! ! D32 D(5,4,13,14) -179.3381 -DE/DX = 0.0 ! ! D33 D(5,4,13,16) -0.1012 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) 50.0127 -DE/DX = 0.0 ! ! D35 D(4,5,6,10) 178.7863 -DE/DX = 0.0 ! ! D36 D(4,5,6,17) -61.8563 -DE/DX = 0.0 ! ! D37 D(11,5,6,1) -130.6178 -DE/DX = 0.0 ! ! D38 D(11,5,6,10) -1.8441 -DE/DX = 0.0 ! ! D39 D(11,5,6,17) 117.5132 -DE/DX = 0.0 ! ! D40 D(4,5,11,12) 0.5257 -DE/DX = 0.0 ! ! D41 D(4,5,11,15) 179.4379 -DE/DX = 0.0 ! ! D42 D(6,5,11,12) -178.7622 -DE/DX = 0.0 ! ! D43 D(6,5,11,15) 0.15 -DE/DX = 0.0 ! ! D44 D(1,6,17,18) -168.5896 -DE/DX = 0.0 ! ! D45 D(1,6,17,19) -53.7541 -DE/DX = 0.0 ! ! D46 D(5,6,17,18) -52.9052 -DE/DX = 0.0 ! ! D47 D(5,6,17,19) 61.9303 -DE/DX = 0.0 ! ! D48 D(10,6,17,18) 68.437 -DE/DX = 0.0 ! ! D49 D(10,6,17,19) -176.7275 -DE/DX = 0.0 ! ! D50 D(6,17,19,3) -3.5527 -DE/DX = 0.0 ! ! D51 D(18,17,19,3) 107.8322 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513287 4.982374 2.004467 2 6 0 -0.170872 4.983719 1.979145 3 6 0 0.451531 6.069874 1.126880 4 6 0 -0.119846 7.418841 1.556558 5 6 0 -1.603090 7.411527 1.613424 6 6 0 -2.185818 6.070877 1.235376 7 1 0 -2.127284 4.266435 2.536840 8 1 0 0.473610 4.279195 2.482664 9 1 0 1.558175 6.039158 1.072406 10 1 0 -3.288463 6.047171 1.294675 11 6 0 -2.362710 8.458724 1.944157 12 1 0 -1.960637 9.429156 2.198062 13 6 0 0.662182 8.461857 1.836373 14 1 0 1.741070 8.433590 1.774130 15 1 0 -3.441919 8.430037 1.969640 16 1 0 0.280474 9.428347 2.138034 17 16 0 -1.630108 5.817796 -0.541799 18 8 0 -2.030120 7.002615 -1.287337 19 8 0 0.044166 5.816358 -0.235169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342655 0.000000 3 C 2.411084 1.514421 0.000000 4 C 2.842300 2.472044 1.526698 0.000000 5 C 2.462065 2.842403 2.501645 1.484351 0.000000 6 C 1.492862 2.407304 2.639579 2.487650 1.509912 7 H 1.083043 2.157097 3.448284 3.863731 3.319500 8 H 2.161225 1.079464 2.246146 3.326746 3.857430 9 H 3.379262 2.219399 1.108410 2.225687 3.488509 10 H 2.188343 3.364342 3.743824 3.462685 2.191700 11 C 3.579129 4.108654 3.780807 2.502404 1.335301 12 H 4.473418 4.797196 4.272091 2.800251 2.130837 13 C 4.107033 3.579358 2.503864 1.333321 2.506861 14 H 4.749188 3.949577 2.769295 2.130742 3.500549 15 H 3.950597 4.751520 4.630288 3.497045 2.132029 16 H 4.796050 4.470310 3.511557 2.129903 2.809019 17 S 2.682358 3.029887 2.679786 3.040944 2.680615 18 O 3.896725 4.266456 3.585671 3.451106 2.960402 19 O 2.852571 2.375440 1.444089 2.409386 2.945389 6 7 8 9 10 6 C 0.000000 7 H 2.225589 0.000000 8 H 3.440699 2.601489 0.000000 9 H 3.747672 4.343929 2.502515 0.000000 10 H 1.104493 2.462180 4.323222 4.851738 0.000000 11 C 2.497093 4.240517 5.079682 4.689093 2.663538 12 H 3.500786 5.176508 5.703390 5.014102 3.743936 13 C 3.766839 5.086584 4.236498 2.693681 4.661731 14 H 4.614446 5.736816 4.400849 2.501833 5.587581 15 H 2.771745 4.402904 5.729228 5.614470 2.481366 16 H 4.262627 5.709788 5.164285 3.775537 4.988077 17 S 1.879153 3.483091 3.992530 3.580476 2.485033 18 O 2.693782 4.703239 5.281912 4.401420 3.027059 19 O 2.683303 3.847271 3.151810 2.012863 3.674250 11 12 13 14 15 11 C 0.000000 12 H 1.080680 0.000000 13 C 3.026813 2.818805 0.000000 14 H 4.107377 3.856618 1.081051 0.000000 15 H 1.079891 1.801281 4.106388 5.186676 0.000000 16 H 2.822088 2.241915 1.082037 1.804247 3.857615 17 S 3.700160 4.545108 4.230999 4.854971 4.051394 18 O 3.559976 4.247462 4.374407 5.063807 3.826044 19 O 4.186242 4.795014 3.416415 3.710346 4.883165 16 17 18 19 16 H 0.000000 17 S 4.885479 0.000000 18 O 4.791262 1.455896 0.000000 19 O 4.328325 1.702122 2.610925 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 -0.349635 0.985957 -1.704330 2 6 0 0.139357 1.910877 -0.862824 3 6 0 0.459656 1.404411 0.527993 4 6 0 1.376081 0.189179 0.408894 5 6 0 0.852077 -0.822069 -0.542997 6 6 0 -0.458309 -0.401503 -1.164163 7 1 0 -0.657743 1.171531 -2.725904 8 1 0 0.292431 2.955430 -1.088034 9 1 0 0.819909 2.180730 1.232351 10 1 0 -0.847447 -1.136854 -1.890617 11 6 0 1.442508 -1.985478 -0.827425 12 1 0 2.370001 -2.308205 -0.376345 13 6 0 2.509488 0.086770 1.103622 14 1 0 2.855453 0.840345 1.797240 15 1 0 1.035822 -2.709052 -1.518230 16 1 0 3.172233 -0.766145 1.039514 17 16 0 -1.629810 -0.257671 0.298065 18 8 0 -1.559955 -1.516095 1.026846 19 8 0 -0.788925 0.976857 1.114198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572274 1.1201065 0.9691759 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17309 -1.11267 -1.03892 -1.01204 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86573 -0.79888 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63744 -0.61303 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32185 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03446 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11654 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18332 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20696 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22818 Alpha virt. eigenvalues -- 0.23226 0.23516 0.26767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095664 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250190 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047134 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.912287 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414649 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850330 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835803 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.821075 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360120 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837232 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.311766 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839185 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839296 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822550 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652729 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572398 Mulliken charges: 1 1 C -0.095664 2 C -0.250190 3 C 0.156565 4 C -0.047134 5 C 0.087713 6 C -0.414649 7 H 0.149670 8 H 0.164197 9 H 0.148924 10 H 0.178925 11 C -0.360120 12 H 0.162768 13 C -0.311766 14 H 0.156917 15 H 0.160815 16 H 0.160704 17 S 1.177450 18 O -0.652729 19 O -0.572398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054005 2 C -0.085993 3 C 0.305489 4 C -0.047134 5 C 0.087713 6 C -0.235723 11 C -0.036537 13 C 0.005856 17 S 1.177450 18 O -0.652729 19 O -0.572398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7567 Y= 1.5139 Z= -3.5023 Tot= 3.8898 N-N= 3.528262072244D+02 E-N=-6.337243213071D+02 KE=-3.453669375140D+01 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RPM6|ZDO|C8H8O2S1|SL7514|07-Mar-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.5132872862,4.9823737587,2.0044666835|C,-0.1708 719563,4.9837192814,1.9791450242|C,0.4515305355,6.0698736055,1.1268796 439|C,-0.1198462293,7.41884065,1.5565583797|C,-1.6030899103,7.41152735 72,1.6134239948|C,-2.1858176909,6.0708773975,1.2353762155|H,-2.1272835 09,4.2664350208,2.5368401693|H,0.4736100289,4.2791945761,2.4826638184| H,1.5581751849,6.039158129,1.0724060092|H,-3.2884625538,6.0471707615,1 .2946747516|C,-2.3627099298,8.4587239494,1.9441574676|H,-1.9606365652, 9.4291560073,2.19806182|C,0.6621818313,8.4618565399,1.8363725143|H,1.7 41069548,8.4335895355,1.7741299899|H,-3.4419193335,8.4300369942,1.9696 404852|H,0.2804743478,9.4283467791,2.1380338468|S,-1.6301083715,5.8177 959772,-0.5417988302|O,-2.0301200693,7.0026150542,-1.2873372715|O,0.04 41662887,5.8163575855,-0.2351693021||Version=EM64W-G09RevD.01|State=1- A|HF=-0.0323589|RMSD=8.984e-009|RMSF=4.557e-006|Dipole=-0.3198628,-0.7 589845,1.2898322|PG=C01 [X(C8H8O2S1)]||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 18:02:11 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5132872862,4.9823737587,2.0044666835 C,0,-0.1708719563,4.9837192814,1.9791450242 C,0,0.4515305355,6.0698736055,1.1268796439 C,0,-0.1198462293,7.41884065,1.5565583797 C,0,-1.6030899103,7.4115273572,1.6134239948 C,0,-2.1858176909,6.0708773975,1.2353762155 H,0,-2.127283509,4.2664350208,2.5368401693 H,0,0.4736100289,4.2791945761,2.4826638184 H,0,1.5581751849,6.039158129,1.0724060092 H,0,-3.2884625538,6.0471707615,1.2946747516 C,0,-2.3627099298,8.4587239494,1.9441574676 H,0,-1.9606365652,9.4291560073,2.19806182 C,0,0.6621818313,8.4618565399,1.8363725143 H,0,1.741069548,8.4335895355,1.7741299899 H,0,-3.4419193335,8.4300369942,1.9696404852 H,0,0.2804743478,9.4283467791,2.1380338468 S,0,-1.6301083715,5.8177959772,-0.5417988302 O,0,-2.0301200693,7.0026150542,-1.2873372715 O,0,0.0441662887,5.8163575855,-0.2351693021 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3427 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0795 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5267 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1084 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.4441 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4844 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5099 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.3353 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.1045 calculate D2E/DX2 analytically ! ! R14 R(6,17) 1.8792 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7021 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.102 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.2223 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.6747 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.9762 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.9785 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.0272 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.7545 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 114.7154 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 106.7952 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.3291 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 108.3606 calculate D2E/DX2 analytically ! ! A12 A(9,3,19) 103.322 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3588 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 122.0564 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 125.5845 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 112.3603 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 125.035 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 122.6015 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 110.1543 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 113.981 calculate D2E/DX2 analytically ! ! A21 A(1,6,17) 104.8209 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 113.0108 calculate D2E/DX2 analytically ! ! A23 A(5,6,17) 104.0188 calculate D2E/DX2 analytically ! ! A24 A(10,6,17) 110.0666 calculate D2E/DX2 analytically ! ! A25 A(5,11,12) 123.4201 calculate D2E/DX2 analytically ! ! A26 A(5,11,15) 123.6094 calculate D2E/DX2 analytically ! ! A27 A(12,11,15) 112.9627 calculate D2E/DX2 analytically ! ! A28 A(4,13,14) 123.5603 calculate D2E/DX2 analytically ! ! A29 A(4,13,16) 123.3899 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 113.0459 calculate D2E/DX2 analytically ! ! A31 A(6,17,18) 107.064 calculate D2E/DX2 analytically ! ! A32 A(6,17,19) 96.9284 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2965 calculate D2E/DX2 analytically ! ! A34 A(3,19,17) 116.5666 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -2.081 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.4924 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.306 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1206 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -50.729 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.9725 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 60.6193 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 128.9107 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,10) 0.6672 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -119.741 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 53.1837 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -177.3789 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,19) -63.5576 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -128.2724 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 1.165 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,19) 114.9863 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -50.4108 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) 129.7674 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,5) 179.9384 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,13) 0.1165 calculate D2E/DX2 analytically ! ! D21 D(19,3,4,5) 65.3244 calculate D2E/DX2 analytically ! ! D22 D(19,3,4,13) -114.4974 calculate D2E/DX2 analytically ! ! D23 D(2,3,19,17) 59.739 calculate D2E/DX2 analytically ! ! D24 D(4,3,19,17) -57.2633 calculate D2E/DX2 analytically ! ! D25 D(9,3,19,17) -178.9093 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.124 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -179.2273 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,6) 179.9384 calculate D2E/DX2 analytically ! ! D29 D(13,4,5,11) 0.587 calculate D2E/DX2 analytically ! ! D30 D(3,4,13,14) 0.4593 calculate D2E/DX2 analytically ! ! D31 D(3,4,13,16) 179.6963 calculate D2E/DX2 analytically ! ! D32 D(5,4,13,14) -179.3381 calculate D2E/DX2 analytically ! ! D33 D(5,4,13,16) -0.1012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) 50.0127 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,10) 178.7863 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,17) -61.8563 calculate D2E/DX2 analytically ! ! D37 D(11,5,6,1) -130.6178 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,10) -1.8441 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,17) 117.5132 calculate D2E/DX2 analytically ! ! D40 D(4,5,11,12) 0.5257 calculate D2E/DX2 analytically ! ! D41 D(4,5,11,15) 179.4379 calculate D2E/DX2 analytically ! ! D42 D(6,5,11,12) -178.7622 calculate D2E/DX2 analytically ! ! D43 D(6,5,11,15) 0.15 calculate D2E/DX2 analytically ! ! D44 D(1,6,17,18) -168.5896 calculate D2E/DX2 analytically ! ! D45 D(1,6,17,19) -53.7541 calculate D2E/DX2 analytically ! ! D46 D(5,6,17,18) -52.9052 calculate D2E/DX2 analytically ! ! D47 D(5,6,17,19) 61.9303 calculate D2E/DX2 analytically ! ! D48 D(10,6,17,18) 68.437 calculate D2E/DX2 analytically ! ! D49 D(10,6,17,19) -176.7275 calculate D2E/DX2 analytically ! ! D50 D(6,17,19,3) -3.5527 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,3) 107.8322 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513287 4.982374 2.004467 2 6 0 -0.170872 4.983719 1.979145 3 6 0 0.451531 6.069874 1.126880 4 6 0 -0.119846 7.418841 1.556558 5 6 0 -1.603090 7.411527 1.613424 6 6 0 -2.185818 6.070877 1.235376 7 1 0 -2.127284 4.266435 2.536840 8 1 0 0.473610 4.279195 2.482664 9 1 0 1.558175 6.039158 1.072406 10 1 0 -3.288463 6.047171 1.294675 11 6 0 -2.362710 8.458724 1.944157 12 1 0 -1.960637 9.429156 2.198062 13 6 0 0.662182 8.461857 1.836373 14 1 0 1.741070 8.433590 1.774130 15 1 0 -3.441919 8.430037 1.969640 16 1 0 0.280474 9.428347 2.138034 17 16 0 -1.630108 5.817796 -0.541799 18 8 0 -2.030120 7.002615 -1.287337 19 8 0 0.044166 5.816358 -0.235169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342655 0.000000 3 C 2.411084 1.514421 0.000000 4 C 2.842300 2.472044 1.526698 0.000000 5 C 2.462065 2.842403 2.501645 1.484351 0.000000 6 C 1.492862 2.407304 2.639579 2.487650 1.509912 7 H 1.083043 2.157097 3.448284 3.863731 3.319500 8 H 2.161225 1.079464 2.246146 3.326746 3.857430 9 H 3.379262 2.219399 1.108410 2.225687 3.488509 10 H 2.188343 3.364342 3.743824 3.462685 2.191700 11 C 3.579129 4.108654 3.780807 2.502404 1.335301 12 H 4.473418 4.797196 4.272091 2.800251 2.130837 13 C 4.107033 3.579358 2.503864 1.333321 2.506861 14 H 4.749188 3.949577 2.769295 2.130742 3.500549 15 H 3.950597 4.751520 4.630288 3.497045 2.132029 16 H 4.796050 4.470310 3.511557 2.129903 2.809019 17 S 2.682358 3.029887 2.679786 3.040944 2.680615 18 O 3.896725 4.266456 3.585671 3.451106 2.960402 19 O 2.852571 2.375440 1.444089 2.409386 2.945389 6 7 8 9 10 6 C 0.000000 7 H 2.225589 0.000000 8 H 3.440699 2.601489 0.000000 9 H 3.747672 4.343929 2.502515 0.000000 10 H 1.104493 2.462180 4.323222 4.851738 0.000000 11 C 2.497093 4.240517 5.079682 4.689093 2.663538 12 H 3.500786 5.176508 5.703390 5.014102 3.743936 13 C 3.766839 5.086584 4.236498 2.693681 4.661731 14 H 4.614446 5.736816 4.400849 2.501833 5.587581 15 H 2.771745 4.402904 5.729228 5.614470 2.481366 16 H 4.262627 5.709788 5.164285 3.775537 4.988077 17 S 1.879153 3.483091 3.992530 3.580476 2.485033 18 O 2.693782 4.703239 5.281912 4.401420 3.027059 19 O 2.683303 3.847271 3.151810 2.012863 3.674250 11 12 13 14 15 11 C 0.000000 12 H 1.080680 0.000000 13 C 3.026813 2.818805 0.000000 14 H 4.107377 3.856618 1.081051 0.000000 15 H 1.079891 1.801281 4.106388 5.186676 0.000000 16 H 2.822088 2.241915 1.082037 1.804247 3.857615 17 S 3.700160 4.545108 4.230999 4.854971 4.051394 18 O 3.559976 4.247462 4.374407 5.063807 3.826044 19 O 4.186242 4.795014 3.416415 3.710346 4.883165 16 17 18 19 16 H 0.000000 17 S 4.885479 0.000000 18 O 4.791262 1.455896 0.000000 19 O 4.328325 1.702122 2.610925 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 -0.349635 0.985957 -1.704330 2 6 0 0.139357 1.910877 -0.862824 3 6 0 0.459656 1.404411 0.527993 4 6 0 1.376081 0.189179 0.408894 5 6 0 0.852077 -0.822069 -0.542997 6 6 0 -0.458309 -0.401503 -1.164163 7 1 0 -0.657743 1.171531 -2.725904 8 1 0 0.292431 2.955430 -1.088034 9 1 0 0.819909 2.180730 1.232351 10 1 0 -0.847447 -1.136854 -1.890617 11 6 0 1.442508 -1.985478 -0.827425 12 1 0 2.370001 -2.308205 -0.376345 13 6 0 2.509488 0.086770 1.103622 14 1 0 2.855453 0.840345 1.797240 15 1 0 1.035822 -2.709052 -1.518230 16 1 0 3.172233 -0.766145 1.039514 17 16 0 -1.629810 -0.257671 0.298065 18 8 0 -1.559955 -1.516095 1.026846 19 8 0 -0.788925 0.976857 1.114198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572274 1.1201065 0.9691759 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8262072244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Non aromatic Xylylene Exo Optimisation.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) = -0.323588849749E-01 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17309 -1.11267 -1.03892 -1.01204 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86573 -0.79888 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63744 -0.61303 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32185 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03446 0.04163 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11654 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18332 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20696 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22818 Alpha virt. eigenvalues -- 0.23226 0.23516 0.26767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095664 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250190 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047133 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.912287 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414649 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850330 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835803 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.821075 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360120 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837232 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.311766 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839185 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839296 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822550 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652729 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572398 Mulliken charges: 1 1 C -0.095664 2 C -0.250190 3 C 0.156565 4 C -0.047133 5 C 0.087713 6 C -0.414649 7 H 0.149670 8 H 0.164197 9 H 0.148924 10 H 0.178925 11 C -0.360120 12 H 0.162768 13 C -0.311766 14 H 0.156917 15 H 0.160815 16 H 0.160704 17 S 1.177450 18 O -0.652729 19 O -0.572398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054005 2 C -0.085993 3 C 0.305489 4 C -0.047133 5 C 0.087713 6 C -0.235723 11 C -0.036537 13 C 0.005856 17 S 1.177450 18 O -0.652729 19 O -0.572398 APT charges: 1 1 C -0.051615 2 C -0.365498 3 C 0.368567 4 C -0.046831 5 C 0.177789 6 C -0.547209 7 H 0.173204 8 H 0.202672 9 H 0.104681 10 H 0.170815 11 C -0.468806 12 H 0.175467 13 C -0.393337 14 H 0.202105 15 H 0.205945 16 H 0.170108 17 S 1.409627 18 O -0.714710 19 O -0.772966 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121589 2 C -0.162826 3 C 0.473247 4 C -0.046831 5 C 0.177789 6 C -0.376395 11 C -0.087394 13 C -0.021124 17 S 1.409627 18 O -0.714710 19 O -0.772966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7567 Y= 1.5139 Z= -3.5023 Tot= 3.8898 N-N= 3.528262072244D+02 E-N=-6.337243213477D+02 KE=-3.453669374969D+01 Exact polarizability: 89.170 7.480 110.076 9.823 12.794 79.815 Approx polarizability: 63.261 7.819 92.948 9.996 9.845 63.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1300 -0.8847 -0.0751 0.1732 0.3356 0.6899 Low frequencies --- 55.6636 111.1073 177.5405 Diagonal vibrational polarizability: 31.2419636 11.5891570 24.4087507 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.6636 111.1073 177.5405 Red. masses -- 4.0856 6.3260 5.3452 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3183 4.3192 4.9812 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 2 6 -0.02 0.03 0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 3 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 4 6 0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 5 6 -0.01 -0.01 0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 6 6 0.04 0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 7 1 0.06 0.06 0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 8 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 9 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 10 1 0.07 0.04 -0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 11 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 12 1 -0.16 -0.14 0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 13 6 0.19 0.16 -0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 14 1 0.24 0.21 -0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 15 1 -0.16 -0.15 0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 16 1 0.26 0.23 -0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 17 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 8 -0.12 -0.05 -0.12 -0.41 0.07 0.02 0.09 0.12 0.21 19 8 0.02 -0.09 0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 4 5 6 A A A Frequencies -- 226.3962 293.3204 302.7472 Red. masses -- 7.0809 6.4201 3.2784 Frc consts -- 0.2138 0.3254 0.1770 IR Inten -- 14.5832 5.3021 5.5007 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.02 -0.02 -0.12 -0.01 -0.13 0.06 0.07 2 6 0.22 -0.06 -0.10 -0.20 -0.10 0.07 0.02 0.05 0.00 3 6 0.02 0.04 -0.02 -0.06 -0.05 0.07 0.05 0.03 -0.01 4 6 -0.04 0.00 0.08 -0.10 -0.08 0.04 0.03 0.03 0.01 5 6 -0.09 0.00 0.11 -0.03 -0.10 0.04 0.00 0.05 0.00 6 6 -0.11 0.01 0.13 0.00 -0.10 0.00 0.00 0.01 0.01 7 1 0.21 -0.15 -0.07 0.03 -0.12 -0.03 -0.32 0.10 0.14 8 1 0.46 -0.13 -0.23 -0.40 -0.06 0.11 0.01 0.05 -0.01 9 1 -0.01 0.07 -0.04 0.07 -0.02 -0.03 0.01 0.01 0.03 10 1 -0.17 -0.03 0.20 -0.05 -0.16 0.08 0.05 0.02 -0.03 11 6 -0.01 0.09 -0.09 0.18 -0.01 0.07 0.13 0.08 0.15 12 1 0.06 0.11 -0.21 0.20 0.16 0.16 0.14 0.24 0.26 13 6 0.04 0.09 -0.04 0.00 -0.12 -0.12 0.06 -0.22 -0.09 14 1 0.10 0.15 -0.14 0.14 -0.16 -0.15 0.27 -0.37 -0.03 15 1 -0.02 0.13 -0.13 0.38 -0.08 0.04 0.28 -0.04 0.20 16 1 0.05 0.10 -0.03 -0.04 -0.15 -0.26 -0.10 -0.35 -0.25 17 16 -0.04 0.02 0.19 -0.02 0.19 -0.03 -0.01 -0.05 0.01 18 8 -0.01 -0.27 -0.31 0.24 0.09 -0.22 -0.07 -0.05 0.01 19 8 -0.07 0.15 -0.07 -0.04 0.08 0.17 -0.06 0.09 -0.15 7 8 9 A A A Frequencies -- 345.4442 363.7017 392.4403 Red. masses -- 3.5130 6.8690 2.6571 Frc consts -- 0.2470 0.5353 0.2411 IR Inten -- 0.8981 35.0407 2.5069 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 2 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 3 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 4 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 5 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 6 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 7 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 8 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 9 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 10 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 11 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 12 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 13 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 14 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 15 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 16 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 17 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 18 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 19 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 10 11 12 A A A Frequencies -- 445.4280 470.6375 512.2295 Red. masses -- 3.3248 2.9837 3.6155 Frc consts -- 0.3887 0.3894 0.5589 IR Inten -- 12.2024 7.9501 10.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.02 0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.03 0.03 0.04 -0.11 0.17 0.02 0.08 0.08 0.03 3 6 -0.01 -0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 4 6 0.15 0.08 -0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 5 6 0.15 0.05 -0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 6 6 0.02 0.00 0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 7 1 0.24 -0.09 -0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 8 1 -0.11 0.04 0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 9 1 -0.05 -0.09 0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 10 1 -0.04 -0.02 0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 11 6 0.01 -0.07 0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 12 1 0.18 0.05 -0.24 0.09 0.04 -0.03 0.27 0.13 -0.45 13 6 0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 14 1 -0.23 -0.23 0.39 0.19 0.26 -0.36 -0.02 0.01 -0.14 15 1 -0.28 -0.29 0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 16 1 0.12 0.06 -0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 17 16 -0.13 0.03 0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 0.05 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 19 8 -0.07 0.00 -0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 13 14 15 A A A Frequencies -- 562.0154 614.5656 618.2651 Red. masses -- 2.7381 1.8407 1.2964 Frc consts -- 0.5096 0.4096 0.2920 IR Inten -- 9.0207 6.2806 5.1190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 0.04 -0.09 0.10 0.02 0.00 0.02 2 6 0.07 0.08 -0.11 0.00 -0.03 0.07 -0.02 0.06 -0.02 3 6 -0.10 0.04 -0.06 0.06 0.06 0.05 0.02 0.03 -0.03 4 6 -0.05 0.03 0.02 0.01 0.07 -0.07 -0.05 -0.03 0.04 5 6 0.15 -0.05 0.00 0.00 0.05 -0.06 -0.03 -0.03 0.05 6 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 -0.02 0.00 0.04 7 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 0.02 -0.05 0.01 8 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 -0.11 0.07 -0.03 9 1 -0.13 0.06 -0.07 0.01 0.02 0.12 0.05 0.04 -0.05 10 1 0.14 0.04 0.08 -0.06 -0.10 0.00 0.00 0.02 0.02 11 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 0.01 0.00 0.00 12 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 -0.02 -0.02 0.04 13 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 -0.01 0.00 -0.01 14 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 -0.34 -0.29 0.47 15 1 0.16 0.16 -0.39 0.28 0.29 -0.45 0.07 0.05 -0.10 16 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 0.34 0.32 -0.54 17 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 -0.01 -0.01 18 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 0.06 -0.01 -0.03 16 17 18 A A A Frequencies -- 630.4417 698.0278 751.3012 Red. masses -- 6.4478 3.5329 4.7993 Frc consts -- 1.5099 1.0142 1.5961 IR Inten -- 59.7821 47.3860 3.1257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 2 6 0.04 0.00 0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 3 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 4 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 5 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 6 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 7 1 -0.25 0.07 0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 8 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 9 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 10 1 0.04 -0.06 0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 12 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 13 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 14 1 0.05 -0.09 0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 15 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 16 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 18 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 19 20 21 A A A Frequencies -- 821.3104 837.5892 864.4539 Red. masses -- 2.3182 3.9207 1.8654 Frc consts -- 0.9213 1.6206 0.8213 IR Inten -- 14.0397 3.1084 15.1026 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 3 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 4 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 5 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 6 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 7 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 8 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 9 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 10 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 11 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 12 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 13 6 -0.12 0.00 -0.08 0.08 -0.05 0.02 -0.05 -0.03 -0.06 14 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 15 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 16 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 17 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 22 23 24 A A A Frequencies -- 932.0420 948.8165 966.8566 Red. masses -- 1.7885 1.5848 1.5877 Frc consts -- 0.9154 0.8406 0.8744 IR Inten -- 7.2887 9.8294 3.2006 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 2 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 3 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 4 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 5 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 6 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 7 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 8 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 9 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 10 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 11 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 12 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 13 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 14 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 15 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 16 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 25 26 27 A A A Frequencies -- 1029.6105 1035.8377 1041.9954 Red. masses -- 1.3843 3.1532 1.4136 Frc consts -- 0.8646 1.9934 0.9043 IR Inten -- 14.9957 67.4864 132.0597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 2 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 3 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 4 6 -0.01 0.00 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 5 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 6 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 7 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 8 1 -0.01 0.01 0.04 0.09 -0.11 -0.44 0.01 -0.01 -0.12 9 1 -0.03 0.01 0.00 0.45 -0.13 0.01 0.09 -0.11 0.10 10 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 11 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 12 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 13 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 14 1 -0.10 -0.07 0.13 0.00 -0.26 0.33 0.37 0.26 -0.45 15 1 0.34 0.28 -0.50 -0.08 0.10 -0.02 0.08 0.11 -0.15 16 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 17 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 28 29 30 A A A Frequencies -- 1060.9005 1073.9920 1091.8996 Red. masses -- 2.0675 2.3426 1.9653 Frc consts -- 1.3710 1.5920 1.3806 IR Inten -- 9.5697 138.7603 118.6675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 2 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 3 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 4 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 5 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 6 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 7 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 8 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 9 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 10 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.43 -0.64 11 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 12 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 13 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 14 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 15 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 16 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 19 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1118.4819 1145.9432 1195.4700 Red. masses -- 1.7404 1.1682 1.4583 Frc consts -- 1.2828 0.9038 1.2279 IR Inten -- 52.3190 3.5719 6.0314 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 3 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 4 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.04 5 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 6 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 7 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 8 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 9 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.06 10 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 12 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 14 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 15 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 16 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1198.6268 1225.3616 1258.0411 Red. masses -- 1.5027 2.2685 1.8269 Frc consts -- 1.2720 2.0069 1.7035 IR Inten -- 20.5456 13.8938 41.9341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 3 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 4 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 5 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 6 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 7 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 8 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.03 -0.02 9 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 10 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 11 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 12 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 13 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 14 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 15 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 16 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1311.3890 1312.6954 1330.4653 Red. masses -- 2.2543 2.4289 1.1567 Frc consts -- 2.2841 2.4660 1.2063 IR Inten -- 16.4264 0.2596 18.1772 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 0.01 -0.01 2 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 3 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 -0.02 0.02 -0.01 4 6 0.00 -0.01 0.00 -0.06 0.20 0.08 0.04 -0.02 0.01 5 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 -0.04 0.03 -0.01 6 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 0.03 -0.03 0.02 7 1 -0.18 -0.60 -0.12 0.04 0.10 0.00 0.01 0.03 0.00 8 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 -0.01 0.00 0.00 9 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 0.06 -0.04 0.02 10 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 -0.05 0.07 -0.04 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.04 0.01 12 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 -0.05 -0.43 -0.28 13 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.04 0.00 0.03 14 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 15 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 16 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 -0.28 -0.23 -0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8198 1736.9364 1790.9045 Red. masses -- 1.4494 8.5752 9.7416 Frc consts -- 1.5582 15.2427 18.4089 IR Inten -- 40.2027 6.4343 6.4831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 3 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 4 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 5 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 6 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 7 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 8 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 9 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 10 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 11 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 12 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 13 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 14 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 15 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 16 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4704 2705.4843 2720.2336 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0144 4.6040 4.6670 IR Inten -- 0.5013 55.5847 39.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 7 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 8 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 9 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 10 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 11 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 12 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 13 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 15 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 16 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7119 2729.3841 2757.8865 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.9032 75.9551 100.4058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 9 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 10 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 11 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 12 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 13 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 14 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 15 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 16 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2772.9985 2781.0515 2789.7366 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.5188 169.4507 124.2269 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 -0.02 0.01 -0.05 8 1 0.13 0.85 -0.17 0.01 0.06 -0.01 0.01 0.07 -0.01 9 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 10 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 12 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 13 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 14 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 15 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 16 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 0.19 -0.24 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.726491611.222811862.13995 X 0.99514 -0.07503 0.06380 Y 0.07171 0.99602 0.05285 Z -0.06751 -0.04801 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35723 1.12011 0.96918 Zero-point vibrational energy 353111.7 (Joules/Mol) 84.39573 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.09 159.86 255.44 325.73 422.02 (Kelvin) 435.59 497.02 523.28 564.63 640.87 677.14 736.98 808.61 884.22 889.54 907.06 1004.30 1080.95 1181.68 1205.10 1243.75 1341.00 1365.13 1391.09 1481.38 1490.34 1499.20 1526.40 1545.23 1571.00 1609.24 1648.75 1720.01 1724.55 1763.02 1810.04 1886.79 1888.67 1914.24 1943.53 2499.06 2576.71 2594.79 3892.58 3913.80 3918.81 3926.97 3967.98 3989.72 4001.31 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143972D-45 -45.841722 -105.554465 Total V=0 0.104882D+17 16.020701 36.889028 Vib (Bot) 0.235208D-59 -59.628547 -137.299804 Vib (Bot) 1 0.371164D+01 0.569566 1.311474 Vib (Bot) 2 0.184293D+01 0.265510 0.611359 Vib (Bot) 3 0.113225D+01 0.053942 0.124206 Vib (Bot) 4 0.871334D+00 -0.059815 -0.137729 Vib (Bot) 5 0.650775D+00 -0.186569 -0.429591 Vib (Bot) 6 0.627196D+00 -0.202597 -0.466497 Vib (Bot) 7 0.535666D+00 -0.271106 -0.624245 Vib (Bot) 8 0.502712D+00 -0.298680 -0.687737 Vib (Bot) 9 0.456673D+00 -0.340394 -0.783787 Vib (Bot) 10 0.386419D+00 -0.412941 -0.950832 Vib (Bot) 11 0.358203D+00 -0.445871 -1.026656 Vib (Bot) 12 0.317359D+00 -0.498449 -1.147720 Vib (Bot) 13 0.276002D+00 -0.559088 -1.287348 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429948 Vib (Bot) 15 0.236967D+00 -0.625312 -1.439834 Vib (V=0) 0.171347D+03 2.233876 5.143689 Vib (V=0) 1 0.424517D+01 0.627895 1.445781 Vib (V=0) 2 0.240956D+01 0.381937 0.879443 Vib (V=0) 3 0.173774D+01 0.239984 0.552583 Vib (V=0) 4 0.150460D+01 0.177421 0.408528 Vib (V=0) 5 0.132068D+01 0.120796 0.278143 Vib (V=0) 6 0.130211D+01 0.114646 0.263983 Vib (V=0) 7 0.123276D+01 0.090879 0.209256 Vib (V=0) 8 0.120903D+01 0.082436 0.189816 Vib (V=0) 9 0.117716D+01 0.070837 0.163108 Vib (V=0) 10 0.113192D+01 0.053815 0.123913 Vib (V=0) 11 0.111507D+01 0.047302 0.108916 Vib (V=0) 12 0.109221D+01 0.038308 0.088207 Vib (V=0) 13 0.107112D+01 0.029838 0.068704 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022557 0.051939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715009D+06 5.854312 13.480050 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000448 0.000004389 -0.000004546 2 6 -0.000007226 -0.000010798 0.000009338 3 6 0.000007013 0.000011955 -0.000009515 4 6 -0.000006230 -0.000002133 -0.000000375 5 6 -0.000002560 -0.000003760 -0.000002100 6 6 0.000001636 0.000001161 0.000015758 7 1 -0.000001604 0.000000206 0.000002676 8 1 0.000003255 0.000001608 -0.000003197 9 1 -0.000000795 0.000000444 0.000000431 10 1 -0.000000964 -0.000002300 -0.000002677 11 6 -0.000000440 0.000003873 0.000000211 12 1 0.000001078 0.000000030 0.000000052 13 6 0.000004591 0.000001275 0.000001774 14 1 -0.000000262 -0.000001317 -0.000000302 15 1 -0.000000280 -0.000000984 -0.000000229 16 1 -0.000001556 -0.000000254 0.000000023 17 16 -0.000005146 -0.000002451 -0.000008839 18 8 0.000003116 0.000003449 -0.000000023 19 8 0.000005927 -0.000004392 0.000001542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015758 RMS 0.000004558 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009650 RMS 0.000001918 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03559 0.03867 0.04373 0.04505 0.04940 Eigenvalues --- 0.05621 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09669 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16564 0.20018 0.25077 0.25909 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28590 0.30254 0.32567 0.34546 Eigenvalues --- 0.36375 0.43388 0.48695 0.64546 0.77299 Eigenvalues --- 0.78146 Angle between quadratic step and forces= 61.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010091 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 2.53725 0.00000 0.00000 0.00000 0.00000 2.53725 R2 2.82110 0.00000 0.00000 -0.00001 -0.00001 2.82109 R3 2.04665 0.00000 0.00000 0.00001 0.00001 2.04666 R4 2.86184 0.00001 0.00000 0.00005 0.00005 2.86189 R5 2.03989 0.00000 0.00000 -0.00001 -0.00001 2.03988 R6 2.88504 0.00000 0.00000 0.00000 0.00000 2.88504 R7 2.09459 0.00000 0.00000 -0.00001 -0.00001 2.09459 R8 2.72893 0.00000 0.00000 -0.00002 -0.00002 2.72892 R9 2.80502 0.00000 0.00000 0.00000 0.00000 2.80502 R10 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R11 2.85332 0.00000 0.00000 -0.00002 -0.00002 2.85330 R12 2.52335 0.00000 0.00000 0.00000 0.00000 2.52336 R13 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 R14 3.55108 0.00001 0.00000 0.00007 0.00007 3.55116 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.75124 0.00000 0.00000 0.00001 0.00001 2.75125 R20 3.21654 0.00000 0.00000 0.00002 0.00002 3.21656 A1 2.02636 0.00000 0.00000 0.00002 0.00002 2.02638 A2 2.18554 0.00000 0.00000 -0.00001 -0.00001 2.18553 A3 2.07126 0.00000 0.00000 -0.00001 -0.00001 2.07125 A4 2.00671 0.00000 0.00000 -0.00002 -0.00002 2.00670 A5 2.19874 0.00001 0.00000 0.00006 0.00006 2.19880 A6 2.07742 0.00000 0.00000 -0.00004 -0.00004 2.07737 A7 1.89812 0.00000 0.00000 -0.00003 -0.00003 1.89809 A8 2.00216 0.00000 0.00000 0.00000 0.00000 2.00216 A9 1.86393 0.00000 0.00000 -0.00004 -0.00004 1.86389 A10 1.99542 0.00000 0.00000 0.00000 0.00000 1.99541 A11 1.89125 0.00000 0.00000 0.00007 0.00007 1.89132 A12 1.80331 0.00000 0.00000 0.00001 0.00001 1.80332 A13 1.96103 0.00000 0.00000 0.00003 0.00003 1.96106 A14 2.13029 0.00000 0.00000 -0.00003 -0.00003 2.13025 A15 2.19186 0.00000 0.00000 0.00000 0.00000 2.19187 A16 1.96106 0.00000 0.00000 -0.00002 -0.00002 1.96104 A17 2.18227 0.00000 0.00000 -0.00001 -0.00001 2.18226 A18 2.13980 0.00000 0.00000 0.00003 0.00003 2.13983 A19 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A20 1.98934 0.00000 0.00000 0.00000 0.00000 1.98935 A21 1.82947 0.00000 0.00000 0.00004 0.00004 1.82951 A22 1.97241 0.00000 0.00000 0.00005 0.00005 1.97246 A23 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A24 1.92103 0.00000 0.00000 -0.00005 -0.00005 1.92098 A25 2.15409 0.00000 0.00000 -0.00001 -0.00001 2.15408 A26 2.15739 0.00000 0.00000 -0.00001 -0.00001 2.15738 A27 1.97157 0.00000 0.00000 0.00002 0.00002 1.97159 A28 2.15653 0.00000 0.00000 -0.00001 -0.00001 2.15653 A29 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 1.97302 0.00000 0.00000 0.00002 0.00002 1.97305 A31 1.86862 0.00000 0.00000 0.00000 0.00000 1.86861 A32 1.69172 0.00000 0.00000 0.00000 0.00000 1.69172 A33 1.94249 0.00000 0.00000 -0.00007 -0.00007 1.94242 A34 2.03447 0.00000 0.00000 -0.00001 -0.00001 2.03446 D1 -0.03632 0.00000 0.00000 0.00002 0.00002 -0.03630 D2 3.13273 0.00000 0.00000 0.00005 0.00005 3.13279 D3 3.11203 0.00000 0.00000 0.00006 0.00006 3.11209 D4 -0.00211 0.00000 0.00000 0.00009 0.00009 -0.00201 D5 -0.88539 0.00000 0.00000 -0.00001 -0.00001 -0.88539 D6 -3.12366 0.00000 0.00000 -0.00009 -0.00009 -3.12375 D7 1.05801 0.00000 0.00000 -0.00006 -0.00006 1.05795 D8 2.24992 0.00000 0.00000 -0.00005 -0.00005 2.24987 D9 0.01164 0.00000 0.00000 -0.00013 -0.00013 0.01152 D10 -2.08987 0.00000 0.00000 -0.00010 -0.00010 -2.08997 D11 0.92823 0.00000 0.00000 -0.00001 -0.00001 0.92822 D12 -3.09585 0.00000 0.00000 -0.00005 -0.00005 -3.09590 D13 -1.10929 0.00000 0.00000 -0.00006 -0.00006 -1.10935 D14 -2.23878 0.00000 0.00000 -0.00004 -0.00004 -2.23882 D15 0.02033 0.00000 0.00000 -0.00008 -0.00008 0.02025 D16 2.00689 0.00000 0.00000 -0.00009 -0.00009 2.00680 D17 -0.87983 0.00000 0.00000 -0.00007 -0.00007 -0.87990 D18 2.26487 0.00000 0.00000 -0.00014 -0.00014 2.26472 D19 3.14052 0.00000 0.00000 -0.00003 -0.00003 3.14049 D20 0.00203 0.00000 0.00000 -0.00011 -0.00011 0.00193 D21 1.14013 0.00000 0.00000 -0.00009 -0.00009 1.14004 D22 -1.99836 0.00000 0.00000 -0.00016 -0.00016 -1.99852 D23 1.04264 0.00000 0.00000 0.00015 0.00015 1.04280 D24 -0.99943 0.00000 0.00000 0.00017 0.00017 -0.99926 D25 -3.12256 0.00000 0.00000 0.00014 0.00014 -3.12242 D26 0.00216 0.00000 0.00000 0.00010 0.00010 0.00227 D27 -3.12811 0.00000 0.00000 0.00013 0.00013 -3.12797 D28 3.14052 0.00000 0.00000 0.00018 0.00018 3.14070 D29 0.01025 0.00000 0.00000 0.00021 0.00021 0.01046 D30 0.00802 0.00000 0.00000 0.00006 0.00006 0.00808 D31 3.13629 0.00000 0.00000 0.00006 0.00006 3.13635 D32 -3.13004 0.00000 0.00000 -0.00003 -0.00003 -3.13007 D33 -0.00177 0.00000 0.00000 -0.00003 -0.00003 -0.00180 D34 0.87289 0.00000 0.00000 -0.00007 -0.00007 0.87282 D35 3.12041 0.00000 0.00000 -0.00001 -0.00001 3.12040 D36 -1.07960 0.00000 0.00000 -0.00008 -0.00008 -1.07968 D37 -2.27971 0.00000 0.00000 -0.00010 -0.00010 -2.27981 D38 -0.03219 0.00000 0.00000 -0.00004 -0.00004 -0.03223 D39 2.05099 0.00000 0.00000 -0.00011 -0.00011 2.05088 D40 0.00918 0.00000 0.00000 -0.00001 -0.00001 0.00917 D41 3.13178 0.00000 0.00000 -0.00001 -0.00001 3.13177 D42 -3.11999 0.00000 0.00000 0.00003 0.00003 -3.11996 D43 0.00262 0.00000 0.00000 0.00003 0.00003 0.00265 D44 -2.94244 0.00000 0.00000 0.00019 0.00019 -2.94225 D45 -0.93819 0.00000 0.00000 0.00012 0.00012 -0.93807 D46 -0.92337 0.00000 0.00000 0.00021 0.00021 -0.92316 D47 1.08089 0.00000 0.00000 0.00013 0.00013 1.08102 D48 1.19445 0.00000 0.00000 0.00020 0.00020 1.19465 D49 -3.08448 0.00000 0.00000 0.00012 0.00012 -3.08435 D50 -0.06201 0.00000 0.00000 -0.00017 -0.00017 -0.06218 D51 1.88203 0.00000 0.00000 -0.00020 -0.00020 1.88183 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-3.764924D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3427 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0795 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5267 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1084 -DE/DX = 0.0 ! ! R8 R(3,19) 1.4441 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4844 -DE/DX = 0.0 ! ! R10 R(4,13) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5099 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3353 -DE/DX = 0.0 ! ! R13 R(6,10) 1.1045 -DE/DX = 0.0 ! ! R14 R(6,17) 1.8792 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0807 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0799 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(13,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.102 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.2223 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.6747 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.9762 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.9785 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.0272 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.7545 -DE/DX = 0.0 ! ! A8 A(2,3,9) 114.7154 -DE/DX = 0.0 ! ! A9 A(2,3,19) 106.7952 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.3291 -DE/DX = 0.0 ! ! A11 A(4,3,19) 108.3606 -DE/DX = 0.0 ! ! A12 A(9,3,19) 103.322 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3588 -DE/DX = 0.0 ! ! A14 A(3,4,13) 122.0564 -DE/DX = 0.0 ! ! A15 A(5,4,13) 125.5845 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.3603 -DE/DX = 0.0 ! ! A17 A(4,5,11) 125.035 -DE/DX = 0.0 ! ! A18 A(6,5,11) 122.6015 -DE/DX = 0.0 ! ! A19 A(1,6,5) 110.1543 -DE/DX = 0.0 ! ! A20 A(1,6,10) 113.981 -DE/DX = 0.0 ! ! A21 A(1,6,17) 104.8209 -DE/DX = 0.0 ! ! A22 A(5,6,10) 113.0108 -DE/DX = 0.0 ! ! A23 A(5,6,17) 104.0188 -DE/DX = 0.0 ! ! A24 A(10,6,17) 110.0666 -DE/DX = 0.0 ! ! A25 A(5,11,12) 123.4201 -DE/DX = 0.0 ! ! A26 A(5,11,15) 123.6094 -DE/DX = 0.0 ! ! A27 A(12,11,15) 112.9627 -DE/DX = 0.0 ! ! A28 A(4,13,14) 123.5603 -DE/DX = 0.0 ! ! A29 A(4,13,16) 123.3899 -DE/DX = 0.0 ! ! A30 A(14,13,16) 113.0459 -DE/DX = 0.0 ! ! A31 A(6,17,18) 107.064 -DE/DX = 0.0 ! ! A32 A(6,17,19) 96.9284 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2965 -DE/DX = 0.0 ! ! A34 A(3,19,17) 116.5666 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.081 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.4924 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.306 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1206 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -50.729 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.9725 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 60.6193 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 128.9107 -DE/DX = 0.0 ! ! D9 D(7,1,6,10) 0.6672 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -119.741 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 53.1837 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -177.3789 -DE/DX = 0.0 ! ! D13 D(1,2,3,19) -63.5576 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -128.2724 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 1.165 -DE/DX = 0.0 ! ! D16 D(8,2,3,19) 114.9863 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -50.4108 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 129.7674 -DE/DX = 0.0 ! ! D19 D(9,3,4,5) 179.9384 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 0.1165 -DE/DX = 0.0 ! ! D21 D(19,3,4,5) 65.3244 -DE/DX = 0.0 ! ! D22 D(19,3,4,13) -114.4974 -DE/DX = 0.0 ! ! D23 D(2,3,19,17) 59.739 -DE/DX = 0.0 ! ! D24 D(4,3,19,17) -57.2633 -DE/DX = 0.0 ! ! D25 D(9,3,19,17) -178.9093 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.124 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -179.2273 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 179.9384 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) 0.587 -DE/DX = 0.0 ! ! D30 D(3,4,13,14) 0.4593 -DE/DX = 0.0 ! ! D31 D(3,4,13,16) 179.6963 -DE/DX = 0.0 ! ! D32 D(5,4,13,14) -179.3381 -DE/DX = 0.0 ! ! D33 D(5,4,13,16) -0.1012 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) 50.0127 -DE/DX = 0.0 ! ! D35 D(4,5,6,10) 178.7863 -DE/DX = 0.0 ! ! D36 D(4,5,6,17) -61.8563 -DE/DX = 0.0 ! ! D37 D(11,5,6,1) -130.6178 -DE/DX = 0.0 ! ! D38 D(11,5,6,10) -1.8441 -DE/DX = 0.0 ! ! D39 D(11,5,6,17) 117.5132 -DE/DX = 0.0 ! ! D40 D(4,5,11,12) 0.5257 -DE/DX = 0.0 ! ! D41 D(4,5,11,15) 179.4379 -DE/DX = 0.0 ! ! D42 D(6,5,11,12) -178.7622 -DE/DX = 0.0 ! ! D43 D(6,5,11,15) 0.15 -DE/DX = 0.0 ! ! D44 D(1,6,17,18) -168.5896 -DE/DX = 0.0 ! ! D45 D(1,6,17,19) -53.7541 -DE/DX = 0.0 ! ! D46 D(5,6,17,18) -52.9052 -DE/DX = 0.0 ! ! D47 D(5,6,17,19) 61.9303 -DE/DX = 0.0 ! ! D48 D(10,6,17,18) 68.437 -DE/DX = 0.0 ! ! D49 D(10,6,17,19) -176.7275 -DE/DX = 0.0 ! ! D50 D(6,17,19,3) -3.5527 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 18:02:18 2017.