Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6976. 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 21-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6. chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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 -1.35797 0.38998 -0.17623 C -1.4124 1.79722 -0.51372 C -2.16666 -0.029 -2.40868 C -1.84643 -0.53524 -1.01776 H -1.04995 0.20458 0.84542 H -1.99905 -1.57988 -0.79254 H -2.52615 -0.80554 -3.11316 H -1.0235 2.53278 0.21268 O -0.48637 1.03282 -2.63039 O 0.72832 3.37646 -2.81289 S 0.56403 2.18976 -1.98554 C -3.08365 1.18579 -2.28993 C -2.56092 2.19702 -1.33731 C -3.15284 3.35942 -1.05192 H -2.74706 4.08295 -0.36054 H -4.08074 3.68136 -1.50274 C -4.21647 1.288 -2.98564 H -4.87955 2.1407 -2.92191 H -4.56157 0.53448 -3.67975 Add virtual bond connecting atoms O9 and C3 Dist= 3.78D+00. The following ModRedundant input section has been read: B 3 9 F B 2 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4482 estimate D2E/DX2 ! ! R2 R(1,4) 1.3427 estimate D2E/DX2 ! ! R3 R(1,5) 1.0831 estimate D2E/DX2 ! ! R4 R(2,8) 1.1045 estimate D2E/DX2 ! ! R5 R(2,11) 2.4953 Frozen ! ! R6 R(2,13) 1.4688 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,7) 1.1084 estimate D2E/DX2 ! ! R9 R(3,9) 2.0 Frozen ! ! R10 R(3,12) 1.5267 estimate D2E/DX2 ! ! R11 R(4,6) 1.0795 estimate D2E/DX2 ! ! R12 R(9,11) 1.6905 estimate D2E/DX2 ! ! R13 R(10,11) 1.4559 estimate D2E/DX2 ! ! R14 R(12,13) 1.4844 estimate D2E/DX2 ! ! R15 R(12,17) 1.3333 estimate D2E/DX2 ! ! R16 R(13,14) 1.3353 estimate D2E/DX2 ! ! R17 R(14,15) 1.0799 estimate D2E/DX2 ! ! R18 R(14,16) 1.0807 estimate D2E/DX2 ! ! R19 R(17,18) 1.082 estimate D2E/DX2 ! ! R20 R(17,19) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.6551 estimate D2E/DX2 ! ! A2 A(2,1,5) 113.3827 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.2201 estimate D2E/DX2 ! ! A4 A(1,2,8) 118.7269 estimate D2E/DX2 ! ! A5 A(1,2,13) 115.1241 estimate D2E/DX2 ! ! A6 A(8,2,13) 117.5703 estimate D2E/DX2 ! ! A7 A(4,3,7) 114.7173 estimate D2E/DX2 ! ! A8 A(4,3,9) 95.8333 estimate D2E/DX2 ! ! A9 A(4,3,12) 108.757 estimate D2E/DX2 ! ! A10 A(7,3,9) 125.0287 estimate D2E/DX2 ! ! A11 A(7,3,12) 114.3374 estimate D2E/DX2 ! ! A12 A(9,3,12) 95.2094 estimate D2E/DX2 ! ! A13 A(1,4,3) 114.9752 estimate D2E/DX2 ! ! A14 A(1,4,6) 125.9801 estimate D2E/DX2 ! ! A15 A(3,4,6) 119.0264 estimate D2E/DX2 ! ! A16 A(3,9,11) 147.4691 estimate D2E/DX2 ! ! A17 A(9,11,10) 114.2784 estimate D2E/DX2 ! ! A18 A(3,12,13) 112.3638 estimate D2E/DX2 ! ! A19 A(3,12,17) 122.0551 estimate D2E/DX2 ! ! A20 A(13,12,17) 125.5808 estimate D2E/DX2 ! ! A21 A(2,13,12) 116.7312 estimate D2E/DX2 ! ! A22 A(2,13,14) 117.6294 estimate D2E/DX2 ! ! A23 A(12,13,14) 125.0374 estimate D2E/DX2 ! ! A24 A(13,14,15) 123.6093 estimate D2E/DX2 ! ! A25 A(13,14,16) 123.421 estimate D2E/DX2 ! ! A26 A(15,14,16) 112.9618 estimate D2E/DX2 ! ! A27 A(12,17,18) 123.3891 estimate D2E/DX2 ! ! A28 A(12,17,19) 123.5601 estimate D2E/DX2 ! ! A29 A(18,17,19) 113.0469 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 178.5332 estimate D2E/DX2 ! ! D2 D(4,1,2,13) 31.3954 estimate D2E/DX2 ! ! D3 D(5,1,2,8) 7.9017 estimate D2E/DX2 ! ! D4 D(5,1,2,13) -139.236 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 12.2353 estimate D2E/DX2 ! ! D6 D(2,1,4,6) -169.3444 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -178.3032 estimate D2E/DX2 ! ! D8 D(5,1,4,6) 0.1171 estimate D2E/DX2 ! ! D9 D(1,2,13,12) -31.4031 estimate D2E/DX2 ! ! D10 D(1,2,13,14) 140.1558 estimate D2E/DX2 ! ! D11 D(8,2,13,12) -178.9376 estimate D2E/DX2 ! ! D12 D(8,2,13,14) -7.3787 estimate D2E/DX2 ! ! D13 D(7,3,4,1) 177.3604 estimate D2E/DX2 ! ! D14 D(7,3,4,6) -1.1776 estimate D2E/DX2 ! ! D15 D(9,3,4,1) 44.345 estimate D2E/DX2 ! ! D16 D(9,3,4,6) -134.193 estimate D2E/DX2 ! ! D17 D(12,3,4,1) -53.1872 estimate D2E/DX2 ! ! D18 D(12,3,4,6) 128.2748 estimate D2E/DX2 ! ! D19 D(4,3,9,11) -50.7244 estimate D2E/DX2 ! ! D20 D(7,3,9,11) -176.5208 estimate D2E/DX2 ! ! D21 D(12,3,9,11) 58.7803 estimate D2E/DX2 ! ! D22 D(4,3,12,13) 50.3705 estimate D2E/DX2 ! ! D23 D(4,3,12,17) -129.8139 estimate D2E/DX2 ! ! D24 D(7,3,12,13) -179.9672 estimate D2E/DX2 ! ! D25 D(7,3,12,17) -0.1516 estimate D2E/DX2 ! ! D26 D(9,3,12,13) -47.6046 estimate D2E/DX2 ! ! D27 D(9,3,12,17) 132.211 estimate D2E/DX2 ! ! D28 D(3,9,11,10) -119.8349 estimate D2E/DX2 ! ! D29 D(3,12,13,2) -9.8347 estimate D2E/DX2 ! ! D30 D(3,12,13,14) 179.3048 estimate D2E/DX2 ! ! D31 D(17,12,13,2) 170.3574 estimate D2E/DX2 ! ! D32 D(17,12,13,14) -0.5031 estimate D2E/DX2 ! ! D33 D(3,12,17,18) -179.6866 estimate D2E/DX2 ! ! D34 D(3,12,17,19) -0.4505 estimate D2E/DX2 ! ! D35 D(13,12,17,18) 0.1038 estimate D2E/DX2 ! ! D36 D(13,12,17,19) 179.3399 estimate D2E/DX2 ! ! D37 D(2,13,14,15) 9.7717 estimate D2E/DX2 ! ! D38 D(2,13,14,16) -171.3191 estimate D2E/DX2 ! ! D39 D(12,13,14,15) -179.4423 estimate D2E/DX2 ! ! D40 D(12,13,14,16) -0.533 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357972 0.389982 -0.176229 2 6 0 -1.412402 1.797220 -0.513720 3 6 0 -2.166661 -0.029005 -2.408684 4 6 0 -1.846432 -0.535238 -1.017765 5 1 0 -1.049951 0.204578 0.845420 6 1 0 -1.999045 -1.579882 -0.792543 7 1 0 -2.526149 -0.805540 -3.113158 8 1 0 -1.023503 2.532777 0.212679 9 8 0 -0.486374 1.032823 -2.630394 10 8 0 0.728321 3.376463 -2.812895 11 16 0 0.564031 2.189757 -1.985539 12 6 0 -3.083652 1.185792 -2.289931 13 6 0 -2.560923 2.197020 -1.337310 14 6 0 -3.152835 3.359421 -1.051922 15 1 0 -2.747059 4.082954 -0.360540 16 1 0 -4.080739 3.681359 -1.502741 17 6 0 -4.216471 1.287998 -2.985639 18 1 0 -4.879545 2.140697 -2.921909 19 1 0 -4.561566 0.534478 -3.679751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448165 0.000000 3 C 2.411096 2.737680 0.000000 4 C 1.342687 2.425449 1.514422 0.000000 5 H 1.083059 2.124886 3.448302 2.157119 0.000000 6 H 2.161292 3.438998 2.246158 1.079489 2.601537 7 H 3.379269 3.843419 1.108387 2.219403 4.343942 8 H 2.203336 1.104510 3.839411 3.406452 2.412793 9 O 2.682510 2.433545 2.000000 2.628526 3.617304 10 O 4.497076 3.516093 4.487930 5.015302 5.158136 11 S 3.194822 2.495321 3.543816 3.764640 3.815783 12 C 2.842362 2.514328 1.526665 2.472057 3.863825 13 C 2.461826 1.468755 2.501694 2.842154 3.319212 14 C 3.578539 2.399842 3.780843 4.108068 4.239700 15 H 3.949883 2.651293 4.630331 4.750871 4.401853 16 H 4.472835 3.412941 4.272146 4.796563 5.175668 17 C 4.107339 3.772597 2.503816 3.579637 5.087008 18 H 4.796378 4.235378 3.511516 4.470589 5.710263 19 H 4.749585 4.640636 2.769241 3.949989 5.737372 6 7 8 9 10 6 H 0.000000 7 H 2.502538 0.000000 8 H 4.344665 4.946058 0.000000 9 O 3.534416 2.788068 3.259055 0.000000 10 O 6.007138 5.307625 3.596497 2.646023 0.000000 11 S 4.711982 4.448880 2.733147 1.690469 1.455947 12 C 3.326785 2.225739 3.510219 2.623961 4.427603 13 C 3.857132 3.488583 2.208814 2.707615 3.793094 14 C 5.078900 4.689171 2.610864 3.874875 4.262006 15 H 5.728339 5.614542 2.387943 4.423375 4.311780 16 H 5.702498 5.014225 3.688983 4.604977 4.993649 17 C 4.236907 2.693761 4.687617 3.755655 5.370521 18 H 5.164706 3.775627 4.984819 4.540080 5.743445 19 H 4.401477 2.501919 5.626908 4.237534 6.067225 11 12 13 14 15 11 S 0.000000 12 C 3.795549 0.000000 13 C 3.191488 1.484357 0.000000 14 C 4.006851 2.502422 1.335284 0.000000 15 H 4.145858 3.497055 2.132012 1.079890 0.000000 16 H 4.902231 2.800304 2.130838 1.080689 1.801278 17 C 4.966545 1.333317 2.506820 3.026777 4.106348 18 H 5.523741 2.129899 2.808938 2.821997 3.857521 19 H 5.646419 2.130737 3.500521 4.107348 5.186644 16 17 18 19 16 H 0.000000 17 C 2.818792 0.000000 18 H 2.241823 1.082046 0.000000 19 H 3.856608 1.081052 1.804266 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 -0.376414 -1.418557 1.369138 2 6 0 0.086293 -0.048550 1.290622 3 6 0 -1.177443 -1.125559 -0.886053 4 6 0 -1.121439 -1.946984 0.385009 5 1 0 -0.201285 -1.876720 2.334764 6 1 0 -1.644067 -2.890793 0.422165 7 1 0 -1.755674 -1.587371 -1.711220 8 1 0 0.676487 0.361343 2.129431 9 8 0 0.778181 -0.710972 -0.946481 10 8 0 2.750708 1.039297 -0.729376 11 16 0 2.139199 -0.135789 -0.125214 12 6 0 -1.609590 0.295588 -0.533494 13 6 0 -0.807223 0.871375 0.574654 14 6 0 -0.961905 2.099517 1.075376 15 1 0 -0.358590 2.498467 1.877257 16 1 0 -1.694034 2.804328 0.707794 17 6 0 -2.599640 0.914440 -1.177355 18 1 0 -2.920207 1.922323 -0.948809 19 1 0 -3.156757 0.466817 -1.988483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4304321 0.8339687 0.7367312 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 339.9490221565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123545255176 A.U. after 23 cycles NFock= 22 Conv=0.79D-08 -V/T= 1.0036 ********************************************************************** 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 -- -1.14823 -1.08311 -1.00243 -0.98062 -0.95675 Alpha occ. eigenvalues -- -0.87263 -0.83570 -0.76670 -0.75566 -0.70293 Alpha occ. eigenvalues -- -0.62376 -0.60177 -0.58975 -0.56603 -0.53666 Alpha occ. eigenvalues -- -0.53009 -0.51068 -0.50191 -0.49628 -0.48780 Alpha occ. eigenvalues -- -0.47340 -0.43872 -0.43291 -0.40886 -0.39292 Alpha occ. eigenvalues -- -0.37852 -0.37034 -0.36153 -0.28451 Alpha virt. eigenvalues -- -0.05115 -0.04694 0.01358 0.02487 0.04678 Alpha virt. eigenvalues -- 0.05950 0.08565 0.13563 0.14502 0.15280 Alpha virt. eigenvalues -- 0.16547 0.18056 0.18638 0.19242 0.20048 Alpha virt. eigenvalues -- 0.20213 0.20467 0.20946 0.21137 0.21349 Alpha virt. eigenvalues -- 0.21740 0.22111 0.22682 0.22727 0.22953 Alpha virt. eigenvalues -- 0.23495 0.24560 0.24758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996023 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.381318 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.788479 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.321256 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872291 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838593 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873910 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851439 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.705270 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.570682 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.803148 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.999876 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.865038 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.420399 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841238 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840929 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.351672 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834287 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.844152 Mulliken charges: 1 1 C 0.003977 2 C -0.381318 3 C 0.211521 4 C -0.321256 5 H 0.127709 6 H 0.161407 7 H 0.126090 8 H 0.148561 9 O -0.705270 10 O -0.570682 11 S 1.196852 12 C 0.000124 13 C 0.134962 14 C -0.420399 15 H 0.158762 16 H 0.159071 17 C -0.351672 18 H 0.165713 19 H 0.155848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.131687 2 C -0.232757 3 C 0.337612 4 C -0.159849 9 O -0.705270 10 O -0.570682 11 S 1.196852 12 C 0.000124 13 C 0.134962 14 C -0.102566 17 C -0.030111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5081 Y= -1.6648 Z= 2.5140 Tot= 3.0578 N-N= 3.399490221565D+02 E-N=-6.094935981008D+02 KE=-3.397501418950D+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 0.005434585 0.073055824 0.029079269 2 6 0.011798989 -0.019113398 0.021083290 3 6 -0.036216110 -0.003891132 0.089596140 4 6 -0.017615982 -0.006527036 -0.092998728 5 1 0.008007421 -0.008572463 0.000906229 6 1 0.007749630 -0.000588852 -0.003149224 7 1 0.024856903 0.013211889 -0.005932755 8 1 -0.003767572 -0.007501489 -0.006626752 9 8 0.070946605 0.040871580 0.006946556 10 8 -0.001258642 -0.017965948 0.021523704 11 16 -0.102787602 -0.062672215 -0.048832149 12 6 0.037444162 -0.006850592 -0.008165306 13 6 0.007321566 -0.004960721 0.005352616 14 6 -0.009114234 0.012579514 -0.005551863 15 1 -0.001358169 -0.000654884 0.000279697 16 1 0.001277493 0.001039782 -0.000540360 17 6 -0.002350340 -0.001191578 -0.004183914 18 1 -0.000420397 -0.000927900 0.001370348 19 1 0.000051695 0.000659619 -0.000156799 ------------------------------------------------------------------- Cartesian Forces: Max 0.102787602 RMS 0.030496852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120825290 RMS 0.019418488 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00915 0.01352 0.01383 0.01422 Eigenvalues --- 0.01699 0.01783 0.02025 0.02371 0.02945 Eigenvalues --- 0.02946 0.02971 0.02971 0.03990 0.05017 Eigenvalues --- 0.07055 0.13167 0.13520 0.14948 0.15781 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18715 0.21194 0.22603 0.24675 0.25000 Eigenvalues --- 0.25000 0.28746 0.29442 0.32758 0.32771 Eigenvalues --- 0.33188 0.34831 0.35627 0.35748 0.35867 Eigenvalues --- 0.35911 0.36008 0.36056 0.36925 0.37152 Eigenvalues --- 0.54247 0.58275 0.58729 0.933321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.19865109D-02 EMin= 2.30273872D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.07072981 RMS(Int)= 0.00330747 Iteration 2 RMS(Cart)= 0.00464550 RMS(Int)= 0.00065901 Iteration 3 RMS(Cart)= 0.00000640 RMS(Int)= 0.00065901 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065901 Iteration 1 RMS(Cart)= 0.00022194 RMS(Int)= 0.00004291 Iteration 2 RMS(Cart)= 0.00001993 RMS(Int)= 0.00004463 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00004495 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73663 -0.02992 0.00000 -0.04212 -0.04187 2.69476 R2 2.53731 0.05595 0.00000 0.05887 0.05886 2.59618 R3 2.04668 0.00460 0.00000 0.00700 0.00700 2.05368 R4 2.08722 -0.01068 0.00000 -0.01718 -0.01718 2.07004 R5 4.71547 -0.02516 0.00000 0.00000 0.00000 4.71547 R6 2.77554 0.00570 0.00000 0.00773 0.00774 2.78328 R7 2.86184 -0.05757 0.00000 -0.09891 -0.09933 2.76251 R8 2.09455 -0.01355 0.00000 -0.02201 -0.02201 2.07254 R9 3.77945 -0.02617 0.00000 0.00000 0.00000 3.77945 R10 2.88498 -0.02006 0.00000 -0.03626 -0.03638 2.84860 R11 2.03994 -0.00118 0.00000 -0.00178 -0.00178 2.03816 R12 3.19452 -0.12083 0.00000 -0.18279 -0.18306 3.01147 R13 2.75134 -0.02702 0.00000 -0.01797 -0.01797 2.73337 R14 2.80503 0.00991 0.00000 0.01449 0.01438 2.81941 R15 2.51960 0.00375 0.00000 0.00376 0.00376 2.52337 R16 2.52332 0.01412 0.00000 0.01427 0.01427 2.53759 R17 2.04070 -0.00077 0.00000 -0.00116 -0.00116 2.03954 R18 2.04221 -0.00056 0.00000 -0.00085 -0.00085 2.04136 R19 2.04477 -0.00039 0.00000 -0.00060 -0.00060 2.04418 R20 2.04289 -0.00038 0.00000 -0.00057 -0.00057 2.04232 A1 2.10583 -0.00494 0.00000 0.00366 0.00318 2.10901 A2 1.97890 0.00970 0.00000 0.01974 0.02003 1.99893 A3 2.18550 -0.00483 0.00000 -0.02084 -0.02075 2.16476 A4 2.07218 0.00387 0.00000 0.01083 0.01033 2.08250 A5 2.00929 -0.00300 0.00000 0.00613 0.00519 2.01448 A6 2.05199 0.00402 0.00000 0.01247 0.01238 2.06437 A7 2.00219 0.00550 0.00000 0.02427 0.02324 2.02544 A8 1.67261 0.01514 0.00000 0.02118 0.02004 1.69265 A9 1.89817 -0.00275 0.00000 0.02291 0.02162 1.91979 A10 2.18216 -0.03276 0.00000 -0.09955 -0.09791 2.08425 A11 1.99556 0.00897 0.00000 0.03059 0.02900 2.02457 A12 1.66172 0.00666 0.00000 0.00130 0.00017 1.66189 A13 2.00670 0.01519 0.00000 0.04049 0.03922 2.04591 A14 2.19877 -0.00677 0.00000 -0.01832 -0.01777 2.18100 A15 2.07740 -0.00828 0.00000 -0.02170 -0.02115 2.05625 A16 2.57382 -0.04136 0.00000 -0.13243 -0.13582 2.43801 A17 1.99453 0.01884 0.00000 0.03756 0.03756 2.03210 A18 1.96112 0.01691 0.00000 0.03665 0.03527 1.99638 A19 2.13026 -0.01045 0.00000 -0.02225 -0.02172 2.10854 A20 2.19180 -0.00644 0.00000 -0.01432 -0.01378 2.17802 A21 2.03734 -0.00314 0.00000 -0.00005 -0.00101 2.03633 A22 2.05302 0.01180 0.00000 0.02086 0.02133 2.07435 A23 2.18231 -0.00904 0.00000 -0.02131 -0.02079 2.16153 A24 2.15739 0.00041 0.00000 0.00111 0.00111 2.15850 A25 2.15410 0.00044 0.00000 0.00120 0.00120 2.15530 A26 1.97156 -0.00086 0.00000 -0.00233 -0.00233 1.96923 A27 2.15355 -0.00059 0.00000 -0.00158 -0.00158 2.15197 A28 2.15653 0.00066 0.00000 0.00180 0.00179 2.15833 A29 1.97304 -0.00006 0.00000 -0.00017 -0.00017 1.97287 D1 3.11599 -0.00046 0.00000 0.00441 0.00433 3.12032 D2 0.54795 -0.01015 0.00000 -0.05044 -0.05070 0.49726 D3 0.13791 0.00039 0.00000 -0.00964 -0.01013 0.12778 D4 -2.43013 -0.00930 0.00000 -0.06449 -0.06516 -2.49528 D5 0.21355 -0.00045 0.00000 -0.01986 -0.02038 0.19316 D6 -2.95562 0.00518 0.00000 0.00020 -0.00038 -2.95599 D7 -3.11198 0.00001 0.00000 0.00031 -0.00020 -3.11218 D8 0.00204 0.00564 0.00000 0.02037 0.01980 0.02185 D9 -0.54809 0.01262 0.00000 0.06312 0.06273 -0.48536 D10 2.44618 0.00913 0.00000 0.05770 0.05755 2.50373 D11 -3.12305 0.00306 0.00000 0.00946 0.00898 -3.11407 D12 -0.12878 -0.00043 0.00000 0.00404 0.00380 -0.12498 D13 3.09552 0.00034 0.00000 0.00293 0.00233 3.09785 D14 -0.02055 -0.00486 0.00000 -0.01560 -0.01618 -0.03673 D15 0.77397 0.02683 0.00000 0.09713 0.09618 0.87015 D16 -2.34211 0.02163 0.00000 0.07860 0.07768 -2.26443 D17 -0.92829 0.01474 0.00000 0.08482 0.08508 -0.84321 D18 2.23882 0.00954 0.00000 0.06629 0.06657 2.30539 D19 -0.88531 0.00108 0.00000 -0.00731 -0.00688 -0.89219 D20 -3.08087 0.00000 0.00000 0.00233 0.00287 -3.07800 D21 1.02591 0.00124 0.00000 0.01892 0.01789 1.04380 D22 0.87913 -0.01047 0.00000 -0.07096 -0.07169 0.80744 D23 -2.26568 -0.00480 0.00000 -0.04551 -0.04623 -2.31191 D24 -3.14102 0.00198 0.00000 0.00710 0.00784 -3.13318 D25 -0.00265 0.00766 0.00000 0.03256 0.03330 0.03066 D26 -0.83086 -0.02859 0.00000 -0.09718 -0.09636 -0.92721 D27 2.30752 -0.02291 0.00000 -0.07173 -0.07089 2.23663 D28 -2.09151 0.00826 0.00000 0.05304 0.05304 -2.03847 D29 -0.17165 -0.00146 0.00000 0.00342 0.00373 -0.16792 D30 3.12946 0.00031 0.00000 0.00514 0.00511 3.13457 D31 2.97330 -0.00737 0.00000 -0.02309 -0.02289 2.95041 D32 -0.00878 -0.00560 0.00000 -0.02138 -0.02151 -0.03029 D33 -3.13612 -0.00465 0.00000 -0.02238 -0.02202 3.12504 D34 -0.00786 -0.00363 0.00000 -0.01662 -0.01627 -0.02413 D35 0.00181 0.00185 0.00000 0.00666 0.00631 0.00812 D36 3.13007 0.00287 0.00000 0.01241 0.01206 -3.14105 D37 0.17055 0.00052 0.00000 -0.00387 -0.00394 0.16661 D38 -2.99008 0.00024 0.00000 -0.00544 -0.00551 -2.99560 D39 -3.13186 -0.00252 0.00000 -0.00738 -0.00731 -3.13916 D40 -0.00930 -0.00280 0.00000 -0.00895 -0.00888 -0.01818 Item Value Threshold Converged? Maximum Force 0.120740 0.000450 NO RMS Force 0.019251 0.000300 NO Maximum Displacement 0.277330 0.001800 NO RMS Displacement 0.072293 0.001200 NO Predicted change in Energy=-4.861807D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340537 0.417914 -0.155033 2 6 0 -1.424282 1.813345 -0.436547 3 6 0 -2.177901 -0.032097 -2.381731 4 6 0 -1.817614 -0.510564 -1.048204 5 1 0 -1.015942 0.179965 0.854457 6 1 0 -1.938920 -1.562047 -0.841005 7 1 0 -2.516030 -0.795929 -3.092410 8 1 0 -1.054327 2.532704 0.302097 9 8 0 -0.485073 0.968516 -2.746568 10 8 0 0.581564 3.323468 -2.762209 11 16 0 0.450482 2.063376 -2.064235 12 6 0 -3.043011 1.197461 -2.271905 13 6 0 -2.544003 2.217264 -1.303936 14 6 0 -3.161540 3.385122 -1.063187 15 1 0 -2.796861 4.121849 -0.363845 16 1 0 -4.067477 3.694610 -1.563598 17 6 0 -4.168277 1.307691 -2.982309 18 1 0 -4.826150 2.164370 -2.923597 19 1 0 -4.513031 0.556644 -3.678799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426006 0.000000 3 C 2.421131 2.785201 0.000000 4 C 1.373837 2.435034 1.461859 0.000000 5 H 1.086762 2.121642 3.445001 2.177068 0.000000 6 H 2.179188 3.438271 2.184420 1.078546 2.600208 7 H 3.388714 3.879928 1.096738 2.178990 4.333635 8 H 2.182481 1.095417 3.878603 3.415758 2.417014 9 O 2.784069 2.632879 2.000000 2.616827 3.724381 10 O 4.351332 3.422367 4.361105 4.836701 5.051130 11 S 3.091982 2.495321 3.376420 3.577953 3.770465 12 C 2.826174 2.523517 1.507412 2.432364 3.862441 13 C 2.450708 1.472851 2.520971 2.834446 3.338296 14 C 3.597933 2.425124 3.792558 4.121011 4.307433 15 H 3.985426 2.686717 4.659425 4.783986 4.493816 16 H 4.489655 3.434514 4.257721 4.796979 5.245149 17 C 4.096500 3.777050 2.473323 3.545763 5.092127 18 H 4.781689 4.228634 3.483003 4.441133 5.720947 19 H 4.743510 4.651007 2.735294 3.914618 5.737763 6 7 8 9 10 6 H 0.000000 7 H 2.447206 0.000000 8 H 4.342369 4.973837 0.000000 9 O 3.485482 2.712501 3.473484 0.000000 10 O 5.823411 5.164645 3.562502 2.585297 0.000000 11 S 4.511011 4.246524 2.843281 1.593600 1.446438 12 C 3.298693 2.219131 3.516138 2.611661 4.230585 13 C 3.855336 3.504105 2.213138 2.807089 3.622074 14 C 5.100847 4.692081 2.651596 3.979603 4.111120 15 H 5.768051 5.631028 2.450568 4.578782 4.219398 16 H 5.717109 4.990912 3.729600 4.654528 4.815392 17 C 4.217892 2.677174 4.688781 3.706293 5.164571 18 H 5.153588 3.758793 4.976688 4.506257 5.532895 19 H 4.378124 2.482200 5.631605 4.154893 5.869442 11 12 13 14 15 11 S 0.000000 12 C 3.605195 0.000000 13 C 3.093328 1.491968 0.000000 14 C 3.974395 2.502181 1.342835 0.000000 15 H 4.204031 3.500475 2.138961 1.079276 0.000000 16 H 4.829443 2.790516 2.137978 1.080239 1.799002 17 C 4.769367 1.335308 2.506496 3.002044 4.081252 18 H 5.347106 2.130539 2.798981 2.778900 3.808158 19 H 5.432634 2.133296 3.503526 4.082675 5.161864 16 17 18 19 16 H 0.000000 17 C 2.778540 0.000000 18 H 2.183304 1.081731 0.000000 19 H 3.810436 1.080752 1.803651 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 -0.291812 -1.326874 1.476839 2 6 0 0.085805 0.045156 1.385004 3 6 0 -1.103381 -1.205675 -0.800998 4 6 0 -0.987598 -1.935341 0.460435 5 1 0 -0.115761 -1.779192 2.449190 6 1 0 -1.446511 -2.909420 0.522334 7 1 0 -1.625653 -1.726658 -1.612566 8 1 0 0.622600 0.510711 2.218699 9 8 0 0.836521 -0.764049 -1.005323 10 8 0 2.592263 1.107107 -0.689248 11 16 0 2.030844 -0.120373 -0.169361 12 6 0 -1.539963 0.212907 -0.537722 13 6 0 -0.798684 0.890854 0.565393 14 6 0 -1.027591 2.155894 0.953312 15 1 0 -0.488116 2.644307 1.750341 16 1 0 -1.759877 2.798987 0.487366 17 6 0 -2.531304 0.765199 -1.241473 18 1 0 -2.886697 1.773460 -1.076406 19 1 0 -3.056596 0.256593 -2.037345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3966400 0.8823608 0.7790785 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 341.7404977753 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999528 0.025908 0.000810 -0.016488 Ang= 3.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.701041196664E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0021 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 -0.004312286 0.049983358 0.018363545 2 6 0.007330760 -0.022723972 0.006182566 3 6 -0.026515307 -0.002364929 0.071580556 4 6 -0.008360154 0.000228587 -0.060529276 5 1 0.007823454 -0.008198311 -0.001855928 6 1 0.009578238 -0.002123448 0.000286510 7 1 0.018844032 0.009056985 -0.008929459 8 1 -0.001446922 -0.003321180 -0.005790677 9 8 0.048079168 0.030398865 0.016007157 10 8 0.000929229 -0.011243820 0.015169452 11 16 -0.076419321 -0.045416610 -0.038349289 12 6 0.027531210 0.002974305 -0.007678696 13 6 0.000976512 0.000550147 0.004483766 14 6 -0.001691019 0.002420574 -0.006048020 15 1 -0.000628521 -0.000970923 0.000358971 16 1 0.001289311 0.000559453 -0.000649326 17 6 -0.002571366 0.000245923 -0.003264114 18 1 -0.000654491 -0.000692354 0.001014100 19 1 0.000217474 0.000637350 -0.000351838 ------------------------------------------------------------------- Cartesian Forces: Max 0.076419321 RMS 0.022147468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088097610 RMS 0.013413255 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.34D-02 DEPred=-4.86D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 5.0454D-01 1.1996D+00 Trust test= 1.10D+00 RLast= 4.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.506 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.68352. Iteration 1 RMS(Cart)= 0.11155461 RMS(Int)= 0.01586246 Iteration 2 RMS(Cart)= 0.02376172 RMS(Int)= 0.00316736 Iteration 3 RMS(Cart)= 0.00028153 RMS(Int)= 0.00316196 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00316196 Iteration 1 RMS(Cart)= 0.00110897 RMS(Int)= 0.00024063 Iteration 2 RMS(Cart)= 0.00010768 RMS(Int)= 0.00025095 Iteration 3 RMS(Cart)= 0.00001045 RMS(Int)= 0.00025300 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00025321 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00025323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69476 -0.02470 -0.07050 0.00000 -0.06980 2.62496 R2 2.59618 0.02720 0.09910 0.00000 0.09832 2.69450 R3 2.05368 0.00241 0.01178 0.00000 0.01178 2.06546 R4 2.07004 -0.00657 -0.02893 0.00000 -0.02893 2.04111 R5 4.71547 -0.02200 0.00000 0.00000 0.00000 4.71547 R6 2.78328 0.00114 0.01303 0.00000 0.01281 2.79609 R7 2.76251 -0.03817 -0.16722 0.00000 -0.16934 2.59318 R8 2.07254 -0.00633 -0.03706 0.00000 -0.03706 2.03548 R9 3.77945 -0.01732 0.00000 0.00000 0.00000 3.77945 R10 2.84860 -0.01007 -0.06125 0.00000 -0.06216 2.78644 R11 2.03816 0.00105 -0.00300 0.00000 -0.00300 2.03516 R12 3.01147 -0.08810 -0.30818 0.00000 -0.30789 2.70358 R13 2.73337 -0.01703 -0.03025 0.00000 -0.03025 2.70312 R14 2.81941 0.00034 0.02422 0.00000 0.02314 2.84255 R15 2.52337 0.00394 0.00633 0.00000 0.00633 2.52970 R16 2.53759 0.00108 0.02402 0.00000 0.02402 2.56162 R17 2.03954 -0.00064 -0.00196 0.00000 -0.00196 2.03758 R18 2.04136 -0.00062 -0.00143 0.00000 -0.00143 2.03993 R19 2.04418 -0.00010 -0.00100 0.00000 -0.00100 2.04317 R20 2.04232 -0.00029 -0.00096 0.00000 -0.00096 2.04137 A1 2.10901 -0.00331 0.00535 0.00000 0.00293 2.11194 A2 1.99893 0.00942 0.03372 0.00000 0.03503 2.03396 A3 2.16476 -0.00569 -0.03493 0.00000 -0.03432 2.13044 A4 2.08250 0.00152 0.01739 0.00000 0.01488 2.09738 A5 2.01448 0.00361 0.00873 0.00000 0.00521 2.01969 A6 2.06437 -0.00062 0.02084 0.00000 0.02000 2.08436 A7 2.02544 0.00333 0.03913 0.00000 0.03410 2.05954 A8 1.69265 0.00845 0.03374 0.00000 0.02813 1.72078 A9 1.91979 0.00398 0.03640 0.00000 0.03131 1.95110 A10 2.08425 -0.02203 -0.16484 0.00000 -0.15647 1.92778 A11 2.02457 0.00454 0.04883 0.00000 0.04143 2.06600 A12 1.66189 0.00120 0.00028 0.00000 -0.00475 1.65714 A13 2.04591 0.00653 0.06602 0.00000 0.06011 2.10602 A14 2.18100 -0.00650 -0.02992 0.00000 -0.02725 2.15375 A15 2.05625 -0.00002 -0.03561 0.00000 -0.03310 2.02316 A16 2.43801 -0.02713 -0.22865 0.00000 -0.24579 2.19222 A17 2.03210 0.02105 0.06324 0.00000 0.06324 2.09534 A18 1.99638 0.00626 0.05937 0.00000 0.05287 2.04925 A19 2.10854 -0.00326 -0.03657 0.00000 -0.03411 2.07444 A20 2.17802 -0.00308 -0.02319 0.00000 -0.02048 2.15754 A21 2.03633 -0.00347 -0.00170 0.00000 -0.00588 2.03045 A22 2.07435 0.00777 0.03591 0.00000 0.03796 2.11231 A23 2.16153 -0.00436 -0.03500 0.00000 -0.03267 2.12885 A24 2.15850 -0.00032 0.00186 0.00000 0.00186 2.16036 A25 2.15530 0.00030 0.00202 0.00000 0.00202 2.15732 A26 1.96923 0.00001 -0.00392 0.00000 -0.00392 1.96530 A27 2.15197 -0.00016 -0.00266 0.00000 -0.00268 2.14929 A28 2.15833 0.00035 0.00302 0.00000 0.00300 2.16133 A29 1.97287 -0.00018 -0.00029 0.00000 -0.00030 1.97257 D1 3.12032 0.00196 0.00728 0.00000 0.00673 3.12705 D2 0.49726 -0.00668 -0.08535 0.00000 -0.08618 0.41108 D3 0.12778 -0.00061 -0.01706 0.00000 -0.01941 0.10837 D4 -2.49528 -0.00925 -0.10969 0.00000 -0.11232 -2.60760 D5 0.19316 -0.00251 -0.03432 0.00000 -0.03638 0.15678 D6 -2.95599 -0.00034 -0.00063 0.00000 -0.00334 -2.95934 D7 -3.11218 0.00167 -0.00034 0.00000 -0.00243 -3.11461 D8 0.02185 0.00384 0.03334 0.00000 0.03061 0.05246 D9 -0.48536 0.00894 0.10561 0.00000 0.10322 -0.38214 D10 2.50373 0.00807 0.09689 0.00000 0.09596 2.59969 D11 -3.11407 -0.00025 0.01511 0.00000 0.01260 -3.10147 D12 -0.12498 -0.00112 0.00640 0.00000 0.00534 -0.11964 D13 3.09785 -0.00241 0.00392 0.00000 0.00100 3.09886 D14 -0.03673 -0.00439 -0.02724 0.00000 -0.02965 -0.06638 D15 0.87015 0.01698 0.16193 0.00000 0.15652 1.02667 D16 -2.26443 0.01500 0.13077 0.00000 0.12586 -2.13857 D17 -0.84321 0.01173 0.14323 0.00000 0.14413 -0.69908 D18 2.30539 0.00975 0.11207 0.00000 0.11347 2.41886 D19 -0.89219 -0.00204 -0.01159 0.00000 -0.00978 -0.90197 D20 -3.07800 -0.00077 0.00483 0.00000 0.00702 -3.07098 D21 1.04380 0.00343 0.03011 0.00000 0.02556 1.06935 D22 0.80744 -0.00890 -0.12069 0.00000 -0.12343 0.68401 D23 -2.31191 -0.00531 -0.07782 0.00000 -0.08090 -2.39281 D24 -3.13318 0.00463 0.01319 0.00000 0.01658 -3.11660 D25 0.03066 0.00821 0.05606 0.00000 0.05911 0.08977 D26 -0.92721 -0.01905 -0.16222 0.00000 -0.15697 -1.08419 D27 2.23663 -0.01546 -0.11935 0.00000 -0.11445 2.12218 D28 -2.03847 0.00694 0.08930 0.00000 0.08930 -1.94918 D29 -0.16792 0.00002 0.00628 0.00000 0.00780 -0.16012 D30 3.13457 -0.00022 0.00861 0.00000 0.00830 -3.14031 D31 2.95041 -0.00372 -0.03854 0.00000 -0.03707 2.91334 D32 -0.03029 -0.00397 -0.03621 0.00000 -0.03656 -0.06685 D33 3.12504 -0.00311 -0.03708 0.00000 -0.03542 3.08962 D34 -0.02413 -0.00248 -0.02739 0.00000 -0.02573 -0.04987 D35 0.00812 0.00074 0.01062 0.00000 0.00896 0.01709 D36 -3.14105 0.00137 0.02031 0.00000 0.01865 -3.12240 D37 0.16661 -0.00049 -0.00664 0.00000 -0.00712 0.15948 D38 -2.99560 -0.00083 -0.00928 0.00000 -0.00977 -3.00536 D39 -3.13916 -0.00123 -0.01230 0.00000 -0.01181 3.13221 D40 -0.01818 -0.00158 -0.01495 0.00000 -0.01446 -0.03264 Item Value Threshold Converged? Maximum Force 0.087986 0.000450 NO RMS Force 0.013229 0.000300 NO Maximum Displacement 0.569650 0.001800 NO RMS Displacement 0.128758 0.001200 NO Predicted change in Energy=-4.605535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307289 0.467767 -0.125200 2 6 0 -1.440086 1.836705 -0.319854 3 6 0 -2.189103 -0.029264 -2.335956 4 6 0 -1.769746 -0.461406 -1.102886 5 1 0 -0.944914 0.146745 0.854734 6 1 0 -1.836897 -1.521922 -0.927857 7 1 0 -2.491889 -0.771128 -3.055791 8 1 0 -1.097185 2.528230 0.435689 9 8 0 -0.503366 0.870484 -2.926501 10 8 0 0.280118 3.202966 -2.629069 11 16 0 0.226191 1.846827 -2.177283 12 6 0 -2.972102 1.216657 -2.242151 13 6 0 -2.510791 2.251709 -1.252949 14 6 0 -3.162259 3.429179 -1.089653 15 1 0 -2.862363 4.187430 -0.384159 16 1 0 -4.026953 3.718704 -1.667375 17 6 0 -4.085360 1.336862 -2.975786 18 1 0 -4.735995 2.198941 -2.925912 19 1 0 -4.428946 0.588177 -3.674606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389070 0.000000 3 C 2.431477 2.847373 0.000000 4 C 1.425868 2.450128 1.372249 0.000000 5 H 1.092996 2.116794 3.429210 2.209631 0.000000 6 H 2.209888 3.436204 2.082023 1.076958 2.599560 7 H 3.395071 3.923319 1.077128 2.105055 4.304396 8 H 2.145751 1.080109 3.926204 3.428917 2.422861 9 O 2.942068 2.933537 2.000000 2.589058 3.875113 10 O 4.033675 3.187201 4.078024 4.467527 4.793545 11 S 2.909367 2.495321 3.062440 3.235125 3.668091 12 C 2.795339 2.535105 1.474519 2.357855 3.852907 13 C 2.429544 1.479629 2.545432 2.816498 3.365289 14 C 3.625058 2.468693 3.802780 4.132302 4.412667 15 H 4.039951 2.748256 4.695029 4.829291 4.640969 16 H 4.510373 3.471255 4.227523 4.784030 5.349662 17 C 4.074168 3.781704 2.423112 3.479021 5.094277 18 H 4.753628 4.217317 3.435055 4.381723 5.733854 19 H 4.728375 4.663310 2.681439 3.845350 5.731341 6 7 8 9 10 6 H 0.000000 7 H 2.349640 0.000000 8 H 4.337068 5.002139 0.000000 9 O 3.390647 2.581827 3.795401 0.000000 10 O 5.449811 4.864107 3.427095 2.478464 0.000000 11 S 4.143171 3.874716 3.007201 1.430673 1.430430 12 C 3.242819 2.200887 3.522267 2.585117 3.830413 13 C 3.847091 3.519679 2.219515 2.956064 3.253885 14 C 5.127979 4.685902 2.720829 4.121971 3.777689 15 H 5.826138 5.644658 2.557528 4.799010 3.985471 16 H 5.727774 4.943957 3.797848 4.702491 4.443163 17 C 4.173996 2.643704 4.688999 3.612564 4.760247 18 H 5.122676 3.724807 4.964850 4.436209 5.124214 19 H 4.326184 2.445983 5.635510 4.006188 5.486853 11 12 13 14 15 11 S 0.000000 12 C 3.260429 0.000000 13 C 2.917086 1.504215 0.000000 14 C 3.894659 2.501933 1.355549 0.000000 15 H 4.269997 3.505662 2.150677 1.078241 0.000000 16 H 4.674736 2.775485 2.150016 1.079483 1.795165 17 C 4.414424 1.338661 2.506866 2.964356 4.042028 18 H 5.030677 2.131602 2.784443 2.713297 3.731634 19 H 5.049403 2.137594 3.508715 4.044474 5.122094 16 17 18 19 16 H 0.000000 17 C 2.718183 0.000000 18 H 2.096744 1.081200 0.000000 19 H 3.740424 1.080245 1.802604 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 -0.060920 -1.105866 1.666401 2 6 0 0.094187 0.264787 1.502784 3 6 0 -0.894834 -1.379193 -0.601188 4 6 0 -0.642449 -1.906923 0.640130 5 1 0 0.172603 -1.509170 2.655063 6 1 0 -0.930318 -2.934954 0.781985 7 1 0 -1.297661 -2.033127 -1.356374 8 1 0 0.524118 0.860765 2.294367 9 8 0 0.968068 -0.827491 -1.075761 10 8 0 2.183568 1.294496 -0.672631 11 16 0 1.833502 -0.030246 -0.261973 12 6 0 -1.416980 -0.002915 -0.515004 13 6 0 -0.816067 0.901886 0.525622 14 6 0 -1.227273 2.183526 0.686311 15 1 0 -0.823166 2.854324 1.427479 16 1 0 -1.981690 2.650484 0.071423 17 6 0 -2.439348 0.350762 -1.303476 18 1 0 -2.906238 1.325185 -1.264664 19 1 0 -2.884661 -0.301987 -2.040053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3535395 0.9873373 0.8703444 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 346.2974464232 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996878 0.056523 -0.005388 -0.054861 Ang= 9.06 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) = 0.315642520715E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0009 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 -0.011526448 0.014408513 0.008188796 2 6 -0.008521958 -0.023220596 -0.007317756 3 6 -0.026801097 0.002236580 0.023104303 4 6 0.011799049 -0.007290199 0.011331424 5 1 0.006711458 -0.006711329 -0.006139411 6 1 0.012806756 -0.005981753 0.006916143 7 1 0.008504931 0.001225545 -0.015599508 8 1 0.002658367 0.004671375 -0.002867909 9 8 -0.004981333 -0.028223145 -0.012077629 10 8 0.006202805 0.004805364 0.008166764 11 16 -0.001879228 0.021890635 0.000755656 12 6 0.007087217 0.023224415 -0.008205850 13 6 -0.010592852 0.009987694 0.000000053 14 6 0.010623923 -0.013217940 -0.004148744 15 1 0.000634749 -0.001200514 0.000685388 16 1 0.001067261 -0.000348150 -0.000966701 17 6 -0.003410373 0.003526872 -0.001513834 18 1 -0.000936661 -0.000386673 0.000238660 19 1 0.000553434 0.000603306 -0.000549845 ------------------------------------------------------------------- Cartesian Forces: Max 0.028223145 RMS 0.010400640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030019103 RMS 0.007633137 Search for a local minimum. Step number 3 out of a maximum of 99 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 --- 0.00230 0.00883 0.01315 0.01365 0.01439 Eigenvalues --- 0.01590 0.01716 0.01900 0.02277 0.02945 Eigenvalues --- 0.02946 0.02970 0.02971 0.03540 0.03868 Eigenvalues --- 0.09016 0.13047 0.14081 0.14484 0.15747 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.18962 0.21704 0.22999 0.23868 0.24692 Eigenvalues --- 0.24940 0.28999 0.31167 0.32836 0.32922 Eigenvalues --- 0.33194 0.34934 0.35623 0.35748 0.35848 Eigenvalues --- 0.35875 0.35915 0.36008 0.36630 0.40775 Eigenvalues --- 0.52530 0.58614 0.58880 0.929121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.83789263D-02 EMin= 2.30494061D-03 Quartic linear search produced a step of -0.01195. Iteration 1 RMS(Cart)= 0.10276365 RMS(Int)= 0.00548939 Iteration 2 RMS(Cart)= 0.00706878 RMS(Int)= 0.00225701 Iteration 3 RMS(Cart)= 0.00001632 RMS(Int)= 0.00225698 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00225698 Iteration 1 RMS(Cart)= 0.00015285 RMS(Int)= 0.00003322 Iteration 2 RMS(Cart)= 0.00001537 RMS(Int)= 0.00003469 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00003499 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62496 -0.01031 0.00083 -0.03286 -0.03127 2.59370 R2 2.69450 -0.00862 -0.00117 -0.00453 -0.00545 2.68905 R3 2.06546 -0.00131 -0.00014 -0.00198 -0.00212 2.06334 R4 2.04111 0.00183 0.00035 0.00163 0.00198 2.04309 R5 4.71547 -0.00571 0.00000 0.00000 0.00000 4.71547 R6 2.79609 -0.00192 -0.00015 -0.00541 -0.00512 2.79098 R7 2.59318 0.02258 0.00202 0.04427 0.04579 2.63896 R8 2.03548 0.00719 0.00044 0.01504 0.01549 2.05096 R9 3.77945 0.00417 0.00000 0.00000 0.00000 3.77945 R10 2.78644 0.01263 0.00074 0.02965 0.02943 2.81587 R11 2.03516 0.00622 0.00004 0.01463 0.01466 2.04982 R12 2.70358 0.02483 0.00368 0.02250 0.02623 2.72982 R13 2.70312 0.00221 0.00036 -0.00095 -0.00059 2.70253 R14 2.84255 -0.01167 -0.00028 -0.02881 -0.02959 2.81297 R15 2.52970 0.00449 -0.00008 0.00750 0.00743 2.53713 R16 2.56162 -0.01928 -0.00029 -0.02739 -0.02768 2.53394 R17 2.03758 -0.00022 0.00002 -0.00075 -0.00073 2.03685 R18 2.03993 -0.00043 0.00002 -0.00122 -0.00120 2.03872 R19 2.04317 0.00027 0.00001 0.00056 0.00057 2.04374 R20 2.04137 -0.00024 0.00001 -0.00067 -0.00066 2.04071 A1 2.11194 -0.00323 -0.00004 -0.00619 -0.00824 2.10370 A2 2.03396 0.00976 -0.00042 0.05298 0.04911 2.08307 A3 2.13044 -0.00579 0.00041 -0.03116 -0.03417 2.09627 A4 2.09738 -0.00361 -0.00018 0.01199 0.00700 2.10438 A5 2.01969 0.01669 -0.00006 0.07452 0.07107 2.09076 A6 2.08436 -0.00929 -0.00024 -0.02086 -0.02676 2.05761 A7 2.05954 0.00027 -0.00041 0.03609 0.02720 2.08674 A8 1.72078 0.00059 -0.00034 -0.02370 -0.02178 1.69899 A9 1.95110 0.01150 -0.00037 0.09326 0.08583 2.03693 A10 1.92778 -0.00777 0.00187 -0.12101 -0.11850 1.80928 A11 2.06600 -0.00188 -0.00050 0.01572 0.00396 2.06996 A12 1.65714 -0.00620 0.00006 -0.06202 -0.06112 1.59601 A13 2.10602 -0.00849 -0.00072 -0.01906 -0.02076 2.08526 A14 2.15375 -0.00617 0.00033 -0.04154 -0.04137 2.11238 A15 2.02316 0.01470 0.00040 0.06178 0.06194 2.08509 A16 2.19222 -0.00125 0.00294 -0.04328 -0.04268 2.14954 A17 2.09534 0.03002 -0.00076 0.10766 0.10691 2.20225 A18 2.04925 -0.00908 -0.00063 -0.02112 -0.02288 2.02637 A19 2.07444 0.00824 0.00041 0.02186 0.02283 2.09727 A20 2.15754 0.00082 0.00024 -0.00112 -0.00031 2.15723 A21 2.03045 -0.00001 0.00007 0.00314 0.00304 2.03349 A22 2.11231 -0.00130 -0.00045 0.00144 0.00037 2.11269 A23 2.12885 0.00169 0.00039 0.00347 0.00321 2.13206 A24 2.16036 -0.00131 -0.00002 -0.00641 -0.00644 2.15392 A25 2.15732 -0.00020 -0.00002 -0.00077 -0.00080 2.15652 A26 1.96530 0.00150 0.00005 0.00703 0.00707 1.97237 A27 2.14929 0.00074 0.00003 0.00336 0.00340 2.15269 A28 2.16133 -0.00033 -0.00004 -0.00132 -0.00135 2.15998 A29 1.97257 -0.00040 0.00000 -0.00205 -0.00204 1.97052 D1 3.12705 0.00423 -0.00008 0.10233 0.10578 -3.05036 D2 0.41108 -0.00303 0.00103 -0.05464 -0.05178 0.35929 D3 0.10837 -0.00196 0.00023 -0.03532 -0.03529 0.07308 D4 -2.60760 -0.00922 0.00134 -0.19228 -0.19285 -2.80045 D5 0.15678 -0.00447 0.00043 -0.07181 -0.07016 0.08662 D6 -2.95934 -0.00664 0.00004 -0.13070 -0.12812 -3.08746 D7 -3.11461 0.00318 0.00003 0.07964 0.07793 -3.03668 D8 0.05246 0.00101 -0.00037 0.02075 0.01997 0.07243 D9 -0.38214 0.00291 -0.00123 0.06894 0.06731 -0.31483 D10 2.59969 0.00562 -0.00115 0.12442 0.12265 2.72235 D11 -3.10147 -0.00570 -0.00015 -0.09504 -0.09398 3.08773 D12 -0.11964 -0.00298 -0.00006 -0.03956 -0.03864 -0.15828 D13 3.09886 -0.00490 -0.00001 -0.05579 -0.05892 3.03993 D14 -0.06638 -0.00315 0.00035 -0.00249 -0.00331 -0.06969 D15 1.02667 0.00408 -0.00187 0.09190 0.08816 1.11483 D16 -2.13857 0.00583 -0.00150 0.14521 0.14378 -1.99480 D17 -0.69908 0.00816 -0.00172 0.15008 0.14966 -0.54942 D18 2.41886 0.00990 -0.00136 0.20338 0.20528 2.62414 D19 -0.90197 -0.00642 0.00012 -0.09396 -0.09197 -0.99394 D20 -3.07098 -0.00367 -0.00008 -0.06956 -0.06809 -3.13906 D21 1.06935 0.00420 -0.00031 -0.01469 -0.01838 1.05098 D22 0.68401 -0.00659 0.00147 -0.12156 -0.12208 0.56193 D23 -2.39281 -0.00622 0.00097 -0.11524 -0.11629 -2.50909 D24 -3.11660 0.00744 -0.00020 0.09374 0.09364 -3.02296 D25 0.08977 0.00781 -0.00071 0.10006 0.09943 0.18920 D26 -1.08419 -0.00653 0.00188 -0.08506 -0.08117 -1.16535 D27 2.12218 -0.00617 0.00137 -0.07873 -0.07538 2.04681 D28 -1.94918 0.00051 -0.00107 0.02807 0.02700 -1.92217 D29 -0.16012 0.00038 -0.00009 0.02110 0.02088 -0.13924 D30 -3.14031 -0.00207 -0.00010 -0.03475 -0.03485 3.10803 D31 2.91334 0.00026 0.00044 0.01532 0.01576 2.92910 D32 -0.06685 -0.00218 0.00044 -0.04053 -0.03997 -0.10682 D33 3.08962 -0.00109 0.00042 -0.01719 -0.01682 3.07280 D34 -0.04987 -0.00119 0.00031 -0.01740 -0.01714 -0.06701 D35 0.01709 -0.00034 -0.00011 -0.00974 -0.00979 0.00730 D36 -3.12240 -0.00043 -0.00022 -0.00994 -0.01011 -3.13251 D37 0.15948 -0.00185 0.00009 -0.03887 -0.03870 0.12079 D38 -3.00536 -0.00233 0.00012 -0.04708 -0.04687 -3.05224 D39 3.13221 0.00084 0.00014 0.01972 0.01978 -3.13120 D40 -0.03264 0.00036 0.00017 0.01152 0.01160 -0.02104 Item Value Threshold Converged? Maximum Force 0.030019 0.000450 NO RMS Force 0.007679 0.000300 NO Maximum Displacement 0.406501 0.001800 NO RMS Displacement 0.101727 0.001200 NO Predicted change in Energy=-1.943317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316301 0.432131 -0.071189 2 6 0 -1.519193 1.774514 -0.272854 3 6 0 -2.256992 -0.068472 -2.260978 4 6 0 -1.732768 -0.516511 -1.046645 5 1 0 -0.815482 0.097424 0.839490 6 1 0 -1.621785 -1.581618 -0.873900 7 1 0 -2.486460 -0.785881 -3.042383 8 1 0 -1.129016 2.500804 0.426549 9 8 0 -0.608816 0.846615 -2.928907 10 8 0 0.115078 3.277388 -2.556940 11 16 0 0.064905 1.894176 -2.197156 12 6 0 -3.006092 1.219325 -2.232611 13 6 0 -2.542034 2.225167 -1.238258 14 6 0 -3.104015 3.438201 -1.134605 15 1 0 -2.778288 4.184861 -0.428792 16 1 0 -3.909454 3.778317 -1.766662 17 6 0 -4.083853 1.390238 -3.014770 18 1 0 -4.700924 2.278097 -2.990772 19 1 0 -4.427442 0.658885 -3.731181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372525 0.000000 3 C 2.435299 2.809552 0.000000 4 C 1.422983 2.427583 1.396479 0.000000 5 H 1.091872 2.131935 3.423211 2.185368 0.000000 6 H 2.189258 3.411070 2.148739 1.084717 2.530813 7 H 3.417722 3.893780 1.085323 2.150252 4.317561 8 H 2.135936 1.081156 3.885397 3.411598 2.458670 9 O 2.973026 2.957094 2.000000 2.581529 3.847702 10 O 4.040209 3.185360 4.112066 4.482097 4.744876 11 S 2.926609 2.495321 3.040932 3.219738 3.636567 12 C 2.854262 2.521855 1.490092 2.457843 3.936399 13 C 2.465654 1.476922 2.527446 2.865035 3.438795 14 C 3.655575 2.454003 3.779275 4.186621 4.505022 15 H 4.043299 2.723860 4.660418 4.855692 4.708321 16 H 4.560266 3.458329 4.215775 4.868463 5.469338 17 C 4.152346 3.774024 2.456310 3.610652 5.216218 18 H 4.836035 4.214747 3.465803 4.516571 5.875619 19 H 4.808966 4.654307 2.720551 3.981150 5.852566 6 7 8 9 10 6 H 0.000000 7 H 2.466410 0.000000 8 H 4.312790 4.967740 0.000000 9 O 3.338484 2.490676 3.777041 0.000000 10 O 5.427637 4.849104 3.324464 2.563403 0.000000 11 S 4.083757 3.795600 2.945722 1.444556 1.430118 12 C 3.407004 2.224095 3.498104 2.524019 3.752667 13 C 3.933348 3.510608 2.200950 2.914795 3.147433 14 C 5.240567 4.675881 2.686361 4.020180 3.522989 15 H 5.898126 5.623549 2.507540 4.701177 3.704604 16 H 5.895706 4.948159 3.764711 4.565073 4.131867 17 C 4.413278 2.699615 4.669807 3.518349 4.626225 18 H 5.372117 3.780804 4.948355 4.335702 4.937678 19 H 4.588639 2.515791 5.617740 3.906506 5.373071 11 12 13 14 15 11 S 0.000000 12 C 3.144472 0.000000 13 C 2.797351 1.488558 0.000000 14 C 3.681723 2.477623 1.340902 0.000000 15 H 4.056859 3.478514 2.133413 1.077855 0.000000 16 H 4.419371 2.753473 2.135725 1.078845 1.798530 17 C 4.258478 1.342592 2.496058 2.947754 4.025133 18 H 4.846685 2.137350 2.781171 2.709486 3.727736 19 H 4.905136 2.140103 3.496094 4.027191 5.104703 16 17 18 19 16 H 0.000000 17 C 2.700205 0.000000 18 H 2.091777 1.081502 0.000000 19 H 3.722701 1.079897 1.801346 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 -0.054716 -1.341397 1.566515 2 6 0 0.119058 0.019907 1.544626 3 6 0 -1.034809 -1.281165 -0.662042 4 6 0 -0.685286 -2.007279 0.478461 5 1 0 0.311374 -1.913995 2.421088 6 1 0 -0.871632 -3.075437 0.508874 7 1 0 -1.428208 -1.802366 -1.528941 8 1 0 0.671775 0.516412 2.330047 9 8 0 0.817393 -0.770872 -1.217872 10 8 0 2.161752 1.302473 -0.535985 11 16 0 1.729035 -0.049276 -0.360580 12 6 0 -1.407774 0.147060 -0.458464 13 6 0 -0.716446 0.852115 0.655435 14 6 0 -0.931680 2.148457 0.922247 15 1 0 -0.435644 2.681095 1.717241 16 1 0 -1.597142 2.773224 0.347152 17 6 0 -2.376932 0.703854 -1.202282 18 1 0 -2.731007 1.715327 -1.056676 19 1 0 -2.885721 0.192036 -2.005620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3079999 1.0402962 0.8998993 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 347.2258961598 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997552 -0.060131 -0.019771 0.029738 Ang= -8.02 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) = 0.131884447833E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-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 -0.003891496 0.003550725 0.003601994 2 6 -0.000498576 -0.005514004 -0.005487102 3 6 -0.012471922 -0.004521142 0.033177819 4 6 -0.006935316 0.001125220 -0.016863274 5 1 0.002172809 -0.002505299 -0.002787604 6 1 0.006383174 0.001026381 -0.000117441 7 1 0.004939552 0.003461457 -0.005687943 8 1 0.000274588 0.003870116 0.001185696 9 8 0.005191160 -0.008556213 -0.005155615 10 8 0.002442705 -0.003234166 0.005111341 11 16 -0.002314060 0.011313226 -0.004389875 12 6 0.002989766 -0.001552930 -0.005368466 13 6 -0.002817978 -0.002397267 0.002732919 14 6 0.001989106 0.002766891 -0.001133101 15 1 -0.000344149 0.000467845 0.001454620 16 1 -0.000060506 0.000751475 -0.000876746 17 6 0.002247098 0.000118119 0.000745008 18 1 0.000144511 -0.000130362 -0.000120619 19 1 0.000559534 -0.000040071 -0.000021612 ------------------------------------------------------------------- Cartesian Forces: Max 0.033177819 RMS 0.006301847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016083087 RMS 0.003174792 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.84D-02 DEPred=-1.94D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 5.93D-01 DXNew= 8.4853D-01 1.7788D+00 Trust test= 9.46D-01 RLast= 5.93D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00873 0.01305 0.01347 0.01438 Eigenvalues --- 0.01520 0.01680 0.01834 0.02314 0.02922 Eigenvalues --- 0.02947 0.02969 0.02971 0.03207 0.03343 Eigenvalues --- 0.10381 0.11755 0.15166 0.15400 0.15846 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.18739 0.21362 0.22620 0.23438 0.24775 Eigenvalues --- 0.24945 0.29112 0.32416 0.32901 0.33144 Eigenvalues --- 0.34081 0.34790 0.35629 0.35748 0.35836 Eigenvalues --- 0.35870 0.35919 0.36006 0.36803 0.41953 Eigenvalues --- 0.52772 0.58589 0.60277 0.931421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.63329740D-03 EMin= 2.34851270D-03 Quartic linear search produced a step of 0.48460. Iteration 1 RMS(Cart)= 0.07388314 RMS(Int)= 0.00546848 Iteration 2 RMS(Cart)= 0.00597292 RMS(Int)= 0.00266708 Iteration 3 RMS(Cart)= 0.00002121 RMS(Int)= 0.00266700 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00266700 Iteration 1 RMS(Cart)= 0.00015330 RMS(Int)= 0.00003330 Iteration 2 RMS(Cart)= 0.00001595 RMS(Int)= 0.00003481 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00003514 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59370 -0.00092 -0.01515 0.00298 -0.01149 2.58221 R2 2.68905 -0.00032 -0.00264 0.01055 0.00840 2.69745 R3 2.06334 -0.00056 -0.00103 -0.00063 -0.00166 2.06168 R4 2.04309 0.00347 0.00096 0.01190 0.01286 2.05595 R5 4.71547 -0.00094 0.00000 0.00000 0.00000 4.71547 R6 2.79098 -0.00224 -0.00248 -0.00450 -0.00722 2.78376 R7 2.63896 -0.01608 0.02219 -0.09886 -0.07694 2.56203 R8 2.05096 0.00076 0.00750 -0.00408 0.00343 2.05439 R9 3.77945 0.00640 0.00000 0.00000 0.00000 3.77945 R10 2.81587 -0.00277 0.01426 -0.02727 -0.01340 2.80247 R11 2.04982 -0.00037 0.00711 -0.00583 0.00127 2.05109 R12 2.72982 0.00623 0.01271 -0.00394 0.00884 2.73866 R13 2.70253 -0.00433 -0.00029 -0.00907 -0.00936 2.69317 R14 2.81297 -0.00056 -0.01434 0.00818 -0.00694 2.80602 R15 2.53713 -0.00273 0.00360 -0.00812 -0.00452 2.53261 R16 2.53394 0.00290 -0.01341 0.01714 0.00372 2.53766 R17 2.03685 0.00117 -0.00035 0.00464 0.00429 2.04114 R18 2.03872 0.00080 -0.00058 0.00337 0.00279 2.04151 R19 2.04374 -0.00019 0.00028 -0.00102 -0.00074 2.04300 R20 2.04071 -0.00014 -0.00032 -0.00043 -0.00075 2.03996 A1 2.10370 -0.00069 -0.00400 0.00229 -0.00343 2.10026 A2 2.08307 0.00346 0.02380 0.01417 0.03322 2.11629 A3 2.09627 -0.00281 -0.01656 -0.01726 -0.03806 2.05822 A4 2.10438 0.00149 0.00339 0.01490 0.01503 2.11941 A5 2.09076 0.00184 0.03444 -0.00413 0.02767 2.11843 A6 2.05761 -0.00280 -0.01297 -0.01096 -0.02748 2.03012 A7 2.08674 -0.00007 0.01318 0.01628 0.01780 2.10455 A8 1.69899 -0.00080 -0.01056 -0.01667 -0.02572 1.67328 A9 2.03693 0.00571 0.04159 0.03456 0.06928 2.10622 A10 1.80928 -0.00450 -0.05743 -0.07372 -0.13110 1.67818 A11 2.06996 -0.00323 0.00192 -0.01295 -0.02462 2.04534 A12 1.59601 0.00043 -0.02962 0.00922 -0.01942 1.57659 A13 2.08526 -0.00104 -0.01006 -0.00160 -0.01324 2.07202 A14 2.11238 -0.00208 -0.02005 -0.00654 -0.02901 2.08337 A15 2.08509 0.00308 0.03001 0.00555 0.03254 2.11763 A16 2.14954 -0.00174 -0.02068 -0.01906 -0.04203 2.10751 A17 2.20225 0.01319 0.05181 0.04674 0.09855 2.30080 A18 2.02637 -0.00041 -0.01109 0.00761 -0.00380 2.02256 A19 2.09727 -0.00061 0.01106 -0.01095 0.00024 2.09751 A20 2.15723 0.00103 -0.00015 0.00497 0.00480 2.16203 A21 2.03349 -0.00351 0.00148 -0.01660 -0.01683 2.01667 A22 2.11269 0.00012 0.00018 0.00446 0.00309 2.11577 A23 2.13206 0.00358 0.00156 0.01860 0.01864 2.15070 A24 2.15392 -0.00010 -0.00312 0.00136 -0.00177 2.15215 A25 2.15652 0.00030 -0.00039 0.00290 0.00250 2.15902 A26 1.97237 -0.00019 0.00342 -0.00398 -0.00057 1.97180 A27 2.15269 0.00037 0.00165 0.00198 0.00360 2.15629 A28 2.15998 -0.00063 -0.00066 -0.00484 -0.00552 2.15446 A29 1.97052 0.00026 -0.00099 0.00287 0.00186 1.97238 D1 -3.05036 0.00121 0.05126 -0.00911 0.04490 -3.00546 D2 0.35929 -0.00066 -0.02509 -0.00663 -0.02967 0.32962 D3 0.07308 -0.00126 -0.01710 -0.06071 -0.07890 -0.00582 D4 -2.80045 -0.00313 -0.09346 -0.05822 -0.15347 -2.95393 D5 0.08662 -0.00115 -0.03400 -0.00364 -0.03637 0.05025 D6 -3.08746 -0.00264 -0.06209 -0.09641 -0.15451 3.04122 D7 -3.03668 0.00127 0.03776 0.04802 0.08266 -2.95402 D8 0.07243 -0.00022 0.00968 -0.04475 -0.03548 0.03695 D9 -0.31483 0.00118 0.03262 -0.01206 0.01916 -0.29566 D10 2.72235 0.00337 0.05944 0.05701 0.11354 2.83588 D11 3.08773 -0.00127 -0.04554 -0.01354 -0.05773 3.03000 D12 -0.15828 0.00092 -0.01872 0.05553 0.03664 -0.12164 D13 3.03993 -0.00261 -0.02855 -0.05772 -0.09123 2.94870 D14 -0.06969 -0.00105 -0.00160 0.03381 0.03050 -0.03919 D15 1.11483 0.00335 0.04272 0.03604 0.07607 1.19089 D16 -1.99480 0.00491 0.06967 0.12757 0.19780 -1.79700 D17 -0.54942 0.00227 0.07253 0.02811 0.10168 -0.44774 D18 2.62414 0.00383 0.09948 0.11964 0.22341 2.84755 D19 -0.99394 -0.00296 -0.04457 -0.03964 -0.08163 -1.07557 D20 -3.13906 -0.00118 -0.03299 -0.02801 -0.06061 3.08351 D21 1.05098 0.00282 -0.00891 -0.00476 -0.01649 1.03448 D22 0.56193 -0.00180 -0.05916 -0.04604 -0.10681 0.45512 D23 -2.50909 -0.00205 -0.05635 -0.07105 -0.12929 -2.63839 D24 -3.02296 0.00383 0.04538 0.04654 0.09001 -2.93295 D25 0.18920 0.00359 0.04818 0.02154 0.06752 0.25672 D26 -1.16535 -0.00172 -0.03933 -0.03566 -0.07302 -1.23837 D27 2.04681 -0.00197 -0.03653 -0.06066 -0.09550 1.95130 D28 -1.92217 0.00026 0.01308 -0.02122 -0.00814 -1.93031 D29 -0.13924 0.00204 0.01012 0.04980 0.05786 -0.08138 D30 3.10803 0.00005 -0.01689 -0.01915 -0.03755 3.07048 D31 2.92910 0.00222 0.00764 0.07505 0.08105 3.01015 D32 -0.10682 0.00023 -0.01937 0.00610 -0.01436 -0.12118 D33 3.07280 0.00020 -0.00815 0.02403 0.01608 3.08888 D34 -0.06701 -0.00017 -0.00831 0.00937 0.00127 -0.06575 D35 0.00730 0.00000 -0.00474 -0.00297 -0.00791 -0.00061 D36 -3.13251 -0.00037 -0.00490 -0.01762 -0.02272 3.12795 D37 0.12079 -0.00182 -0.01875 -0.06463 -0.08358 0.03720 D38 -3.05224 -0.00162 -0.02271 -0.05305 -0.07596 -3.12820 D39 -3.13120 0.00006 0.00958 0.00620 0.01598 -3.11522 D40 -0.02104 0.00026 0.00562 0.01779 0.02360 0.00256 Item Value Threshold Converged? Maximum Force 0.016015 0.000450 NO RMS Force 0.003131 0.000300 NO Maximum Displacement 0.320838 0.001800 NO RMS Displacement 0.074004 0.001200 NO Predicted change in Energy=-5.945815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325192 0.422144 -0.055447 2 6 0 -1.573785 1.752695 -0.242547 3 6 0 -2.327135 -0.088150 -2.169959 4 6 0 -1.738980 -0.532928 -1.032265 5 1 0 -0.697933 0.073575 0.766324 6 1 0 -1.452005 -1.573070 -0.914692 7 1 0 -2.491583 -0.761636 -3.007358 8 1 0 -1.159543 2.506458 0.423714 9 8 0 -0.691515 0.787404 -2.917054 10 8 0 0.060638 3.267871 -2.507611 11 16 0 -0.047298 1.877773 -2.212526 12 6 0 -3.043488 1.210144 -2.193726 13 6 0 -2.597193 2.215121 -1.195869 14 6 0 -3.087897 3.463836 -1.139074 15 1 0 -2.747469 4.203199 -0.429060 16 1 0 -3.846626 3.840825 -1.809375 17 6 0 -4.063839 1.401194 -3.041384 18 1 0 -4.653391 2.306887 -3.072167 19 1 0 -4.374695 0.670321 -3.772489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366444 0.000000 3 C 2.394880 2.769687 0.000000 4 C 1.427430 2.423843 1.355766 0.000000 5 H 1.090992 2.145782 3.361877 2.164843 0.000000 6 H 2.176066 3.395191 2.132260 1.085391 2.471008 7 H 3.387563 3.848167 1.087135 2.125961 4.260920 8 H 2.145088 1.087961 3.849988 3.419575 2.499878 9 O 2.953600 2.977108 2.000000 2.528416 3.751915 10 O 4.003973 3.177674 4.132596 4.456607 4.636552 11 S 2.899114 2.495321 3.010702 3.172741 3.542881 12 C 2.854071 2.502297 1.483001 2.467597 3.944023 13 C 2.476553 1.473100 2.515321 2.883586 3.470391 14 C 3.678759 2.454445 3.775988 4.219609 4.564684 15 H 4.056949 2.723470 4.650063 4.879734 4.762703 16 H 4.595789 3.461365 4.227969 4.916888 5.544427 17 C 4.168278 3.762633 2.448197 3.630751 5.252669 18 H 4.871321 4.218750 3.458562 4.551873 5.947045 19 H 4.814298 4.634341 2.708483 3.987936 5.871585 6 7 8 9 10 6 H 0.000000 7 H 2.473540 0.000000 8 H 4.303420 4.922096 0.000000 9 O 3.187418 2.376536 3.786149 0.000000 10 O 5.316031 4.795884 3.265158 2.624137 0.000000 11 S 3.945364 3.684124 2.929521 1.449234 1.425166 12 C 3.451815 2.203295 3.475726 2.496735 3.737427 13 C 3.967482 3.486220 2.185123 2.938105 3.145317 14 C 5.300652 4.658399 2.660344 4.008384 3.438687 15 H 5.939642 5.600239 2.475411 4.699438 3.616722 16 H 5.987063 4.945093 3.740005 4.528251 4.010302 17 C 4.493411 2.674131 4.654401 3.429980 4.558586 18 H 5.473357 3.754124 4.946513 4.246099 4.843995 19 H 4.662824 2.486370 5.596135 3.783027 5.293332 11 12 13 14 15 11 S 0.000000 12 C 3.069729 0.000000 13 C 2.765748 1.484883 0.000000 14 C 3.593485 2.488652 1.342871 0.000000 15 H 3.984882 3.487127 2.136125 1.080125 0.000000 16 H 4.295463 2.777272 2.140183 1.080321 1.801314 17 C 4.128769 1.340201 2.493883 2.970814 4.050716 18 H 4.705233 2.136889 2.785115 2.743383 3.770219 19 H 4.755817 2.134482 3.490687 4.049005 5.129094 16 17 18 19 16 H 0.000000 17 C 2.741683 0.000000 18 H 2.144406 1.081111 0.000000 19 H 3.766267 1.079500 1.801797 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 -0.020598 -1.361719 1.557726 2 6 0 0.132080 -0.003831 1.557624 3 6 0 -1.103008 -1.265414 -0.576416 4 6 0 -0.683594 -2.012752 0.474145 5 1 0 0.467987 -1.986214 2.307095 6 1 0 -0.714010 -3.097274 0.443145 7 1 0 -1.447000 -1.741243 -1.491359 8 1 0 0.740407 0.498776 2.306613 9 8 0 0.725543 -0.809633 -1.246240 10 8 0 2.163896 1.265110 -0.530227 11 16 0 1.651591 -0.060291 -0.420891 12 6 0 -1.409024 0.175583 -0.405612 13 6 0 -0.700624 0.861563 0.704558 14 6 0 -0.806237 2.179041 0.942051 15 1 0 -0.273222 2.683493 1.734574 16 1 0 -1.414043 2.847998 0.350306 17 6 0 -2.319227 0.768665 -1.190421 18 1 0 -2.618446 1.801949 -1.082757 19 1 0 -2.821235 0.266536 -2.003548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2925778 1.0740426 0.9200369 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 348.3689593364 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.003275 -0.012152 0.010806 Ang= -1.90 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) = 0.819325971634E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0002 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 0.003292498 0.003356382 0.004604633 2 6 0.001180874 -0.000031604 0.002671464 3 6 -0.019809763 -0.001691895 -0.008147272 4 6 0.007149959 -0.009166786 0.012043374 5 1 -0.001104008 0.000431730 0.001099243 6 1 0.001090713 -0.000694033 0.000729849 7 1 -0.000388406 -0.000292138 -0.003936264 8 1 -0.000450542 0.000309343 0.001835018 9 8 0.013729035 0.007050412 -0.003963708 10 8 -0.000070335 -0.004878595 0.001881004 11 16 0.000857057 0.002955400 -0.007058349 12 6 -0.003575878 0.000158624 -0.000217092 13 6 -0.001657185 0.001898350 -0.000340936 14 6 0.000659394 -0.000154365 -0.000551200 15 1 -0.000551154 -0.000189486 0.000505110 16 1 0.000137741 -0.000172473 0.000085796 17 6 -0.000145208 0.001647280 -0.001155201 18 1 0.000085227 -0.000052719 -0.000056043 19 1 -0.000430020 -0.000483428 -0.000029426 ------------------------------------------------------------------- Cartesian Forces: Max 0.019809763 RMS 0.004557038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020337236 RMS 0.003039957 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.00D-03 DEPred=-5.95D-03 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 5.83D-01 DXNew= 1.4270D+00 1.7481D+00 Trust test= 8.40D-01 RLast= 5.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00859 0.01289 0.01340 0.01440 Eigenvalues --- 0.01517 0.01681 0.01822 0.02350 0.02723 Eigenvalues --- 0.02944 0.02961 0.02974 0.03033 0.03139 Eigenvalues --- 0.10357 0.11923 0.15534 0.15645 0.15845 Eigenvalues --- 0.15999 0.16000 0.16000 0.16010 0.16188 Eigenvalues --- 0.19141 0.21328 0.22504 0.23619 0.24895 Eigenvalues --- 0.24989 0.29292 0.32538 0.32993 0.33298 Eigenvalues --- 0.34632 0.35498 0.35690 0.35748 0.35869 Eigenvalues --- 0.35912 0.36002 0.36157 0.38127 0.46995 Eigenvalues --- 0.53616 0.58589 0.61456 0.929781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77698819D-03 EMin= 2.38542669D-03 Quartic linear search produced a step of -0.09621. Iteration 1 RMS(Cart)= 0.04254404 RMS(Int)= 0.00136803 Iteration 2 RMS(Cart)= 0.00165876 RMS(Int)= 0.00024993 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00024992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024992 Iteration 1 RMS(Cart)= 0.00009404 RMS(Int)= 0.00002052 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00002145 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00002165 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58221 0.00104 0.00111 -0.00042 0.00073 2.58294 R2 2.69745 0.00648 -0.00081 0.01229 0.01139 2.70884 R3 2.06168 0.00006 0.00016 -0.00034 -0.00018 2.06150 R4 2.05595 0.00117 -0.00124 0.00681 0.00558 2.06153 R5 4.71547 0.00502 0.00000 0.00000 0.00000 4.71547 R6 2.78376 0.00412 0.00069 0.00696 0.00771 2.79146 R7 2.56203 0.02034 0.00740 0.03767 0.04492 2.60695 R8 2.05439 0.00327 -0.00033 0.00957 0.00924 2.06363 R9 3.77945 0.01342 0.00000 0.00000 0.00000 3.77945 R10 2.80247 0.00292 0.00129 0.00520 0.00636 2.80882 R11 2.05109 0.00103 -0.00012 0.00248 0.00236 2.05345 R12 2.73866 -0.00324 -0.00085 -0.00538 -0.00618 2.73248 R13 2.69317 -0.00515 0.00090 -0.00731 -0.00641 2.68676 R14 2.80602 0.00274 0.00067 0.00537 0.00596 2.81198 R15 2.53261 0.00132 0.00043 0.00049 0.00092 2.53354 R16 2.53766 -0.00057 -0.00036 0.00070 0.00034 2.53800 R17 2.04114 0.00003 -0.00041 0.00130 0.00089 2.04203 R18 2.04151 -0.00021 -0.00027 0.00030 0.00003 2.04154 R19 2.04300 -0.00009 0.00007 -0.00044 -0.00036 2.04264 R20 2.03996 0.00047 0.00007 0.00098 0.00106 2.04102 A1 2.10026 -0.00026 0.00033 -0.00062 -0.00012 2.10014 A2 2.11629 -0.00057 -0.00320 0.00464 0.00162 2.11791 A3 2.05822 0.00094 0.00366 -0.00359 0.00023 2.05844 A4 2.11941 -0.00127 -0.00145 -0.00487 -0.00697 2.11244 A5 2.11843 0.00133 -0.00266 0.00660 0.00373 2.12216 A6 2.03012 -0.00028 0.00264 -0.01098 -0.00899 2.02114 A7 2.10455 0.00257 -0.00171 0.01850 0.01711 2.12166 A8 1.67328 -0.00175 0.00247 -0.01449 -0.01237 1.66090 A9 2.10622 -0.00175 -0.00667 0.00959 0.00319 2.10941 A10 1.67818 -0.00028 0.01261 -0.04377 -0.03047 1.64771 A11 2.04534 -0.00060 0.00237 -0.01422 -0.01146 2.03388 A12 1.57659 0.00106 0.00187 0.00170 0.00319 1.57979 A13 2.07202 -0.00186 0.00127 -0.00605 -0.00480 2.06722 A14 2.08337 -0.00007 0.00279 -0.01070 -0.00766 2.07570 A15 2.11763 0.00194 -0.00313 0.01457 0.01180 2.12943 A16 2.10751 -0.00338 0.00404 -0.01590 -0.01327 2.09424 A17 2.30080 0.00235 -0.00948 0.03234 0.02286 2.32366 A18 2.02256 -0.00045 0.00037 -0.00074 -0.00055 2.02202 A19 2.09751 0.00104 -0.00002 0.00261 0.00261 2.10012 A20 2.16203 -0.00057 -0.00046 -0.00099 -0.00141 2.16061 A21 2.01667 0.00294 0.00162 0.00337 0.00520 2.02186 A22 2.11577 -0.00143 -0.00030 -0.00367 -0.00389 2.11188 A23 2.15070 -0.00151 -0.00179 0.00045 -0.00127 2.14943 A24 2.15215 0.00013 0.00017 0.00051 0.00062 2.15277 A25 2.15902 -0.00017 -0.00024 -0.00010 -0.00039 2.15863 A26 1.97180 0.00005 0.00005 -0.00002 -0.00002 1.97178 A27 2.15629 0.00001 -0.00035 0.00095 0.00060 2.15689 A28 2.15446 0.00002 0.00053 -0.00139 -0.00086 2.15359 A29 1.97238 -0.00002 -0.00018 0.00049 0.00031 1.97269 D1 -3.00546 -0.00135 -0.00432 -0.04927 -0.05358 -3.05904 D2 0.32962 0.00007 0.00285 0.01013 0.01303 0.34265 D3 -0.00582 -0.00036 0.00759 -0.04595 -0.03830 -0.04412 D4 -2.95393 0.00107 0.01477 0.01345 0.02831 -2.92562 D5 0.05025 -0.00025 0.00350 -0.02064 -0.01731 0.03293 D6 3.04122 0.00002 0.01487 -0.03538 -0.02104 3.02018 D7 -2.95402 -0.00109 -0.00795 -0.02450 -0.03220 -2.98622 D8 0.03695 -0.00082 0.00341 -0.03924 -0.03592 0.00102 D9 -0.29566 -0.00107 -0.00184 -0.01784 -0.01964 -0.31530 D10 2.83588 -0.00110 -0.01092 -0.00128 -0.01196 2.82392 D11 3.03000 0.00040 0.00555 0.03815 0.04357 3.07357 D12 -0.12164 0.00037 -0.00353 0.05471 0.05125 -0.07039 D13 2.94870 -0.00044 0.00878 -0.02595 -0.01739 2.93131 D14 -0.03919 -0.00053 -0.00293 -0.00860 -0.01174 -0.05093 D15 1.19089 0.00041 -0.00732 0.03076 0.02305 1.21395 D16 -1.79700 0.00033 -0.01903 0.04811 0.02870 -1.76830 D17 -0.44774 0.00048 -0.00978 0.03611 0.02634 -0.42140 D18 2.84755 0.00039 -0.02150 0.05346 0.03199 2.87954 D19 -1.07557 0.00161 0.00785 0.06574 0.07359 -1.00199 D20 3.08351 -0.00063 0.00583 0.05778 0.06347 -3.13620 D21 1.03448 -0.00014 0.00159 0.07463 0.07635 1.11083 D22 0.45512 -0.00064 0.01028 -0.04149 -0.03111 0.42402 D23 -2.63839 -0.00115 0.01244 -0.06110 -0.04862 -2.68701 D24 -2.93295 0.00071 -0.00866 0.02303 0.01445 -2.91850 D25 0.25672 0.00020 -0.00650 0.00343 -0.00305 0.25367 D26 -1.23837 0.00090 0.00703 -0.02638 -0.01884 -1.25721 D27 1.95130 0.00040 0.00919 -0.04598 -0.03635 1.91496 D28 -1.93031 0.00033 0.00078 0.01925 0.02003 -1.91028 D29 -0.08138 -0.00032 -0.00557 0.02937 0.02407 -0.05732 D30 3.07048 -0.00029 0.00361 0.01247 0.01622 3.08670 D31 3.01015 0.00026 -0.00780 0.04989 0.04238 3.05252 D32 -0.12118 0.00028 0.00138 0.03299 0.03453 -0.08665 D33 3.08888 0.00034 -0.00155 0.01438 0.01286 3.10174 D34 -0.06575 0.00066 -0.00012 0.01924 0.01914 -0.04661 D35 -0.00061 -0.00022 0.00076 -0.00688 -0.00614 -0.00675 D36 3.12795 0.00010 0.00219 -0.00202 0.00014 3.12809 D37 0.03720 -0.00065 0.00804 -0.03730 -0.02926 0.00795 D38 -3.12820 0.00001 0.00731 -0.01535 -0.00804 -3.13624 D39 -3.11522 -0.00066 -0.00154 -0.01943 -0.02097 -3.13619 D40 0.00256 0.00000 -0.00227 0.00252 0.00025 0.00281 Item Value Threshold Converged? Maximum Force 0.020402 0.000450 NO RMS Force 0.002658 0.000300 NO Maximum Displacement 0.188157 0.001800 NO RMS Displacement 0.043344 0.001200 NO Predicted change in Energy=-9.977321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295381 0.446960 -0.062815 2 6 0 -1.558636 1.773112 -0.263434 3 6 0 -2.347438 -0.090357 -2.171395 4 6 0 -1.713342 -0.527926 -1.027025 5 1 0 -0.667130 0.111783 0.763630 6 1 0 -1.394496 -1.559397 -0.903787 7 1 0 -2.513617 -0.754371 -3.022272 8 1 0 -1.180098 2.531769 0.423034 9 8 0 -0.722297 0.767324 -2.960890 10 8 0 0.119044 3.198379 -2.408043 11 16 0 -0.018375 1.794952 -2.226530 12 6 0 -3.063167 1.212108 -2.195891 13 6 0 -2.610109 2.220309 -1.199639 14 6 0 -3.111884 3.464340 -1.133337 15 1 0 -2.781795 4.200415 -0.414364 16 1 0 -3.883823 3.834889 -1.792073 17 6 0 -4.073877 1.413136 -3.053506 18 1 0 -4.652939 2.325053 -3.091949 19 1 0 -4.389571 0.681182 -3.782279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366832 0.000000 3 C 2.416949 2.781193 0.000000 4 C 1.433456 2.429358 1.379538 0.000000 5 H 1.090896 2.147011 3.388018 2.170307 0.000000 6 H 2.177735 3.397441 2.161713 1.086638 2.470260 7 H 3.418432 3.861521 1.092027 2.161649 4.300324 8 H 2.143774 1.090913 3.869016 3.427646 2.497093 9 O 2.971514 2.997889 2.000000 2.529758 3.782172 10 O 3.882139 3.073328 4.117684 4.376095 4.494959 11 S 2.851226 2.495321 2.996992 3.115685 3.492133 12 C 2.874114 2.512514 1.486366 2.493190 3.963644 13 C 2.483071 1.477180 2.520413 2.895994 3.474978 14 C 3.681070 2.455517 3.781244 4.231478 4.562340 15 H 4.052337 2.722260 4.656881 4.886119 4.751462 16 H 4.600916 3.463258 4.232248 4.932590 5.544389 17 C 4.194970 3.773662 2.453407 3.666944 5.279203 18 H 4.896537 4.228456 3.463663 4.587443 5.970823 19 H 4.843891 4.646372 2.713030 4.026856 5.903056 6 7 8 9 10 6 H 0.000000 7 H 2.527543 0.000000 8 H 4.306281 4.944403 0.000000 9 O 3.177602 2.351201 3.843668 0.000000 10 O 5.214406 4.788780 3.185457 2.631259 0.000000 11 S 3.859406 3.654926 2.985412 1.445964 1.421773 12 C 3.483567 2.202714 3.485143 2.502544 3.757226 13 C 3.981384 3.489989 2.185178 2.962600 3.140882 14 C 5.314136 4.660850 2.650241 4.040293 3.483462 15 H 5.944709 5.605623 2.459888 4.744727 3.659740 16 H 6.007006 4.944913 3.730274 4.557558 4.099696 17 C 4.542722 2.670857 4.659574 3.414490 4.602642 18 H 5.522178 3.750254 4.945549 4.230088 4.899209 19 H 4.719786 2.481457 5.604467 3.759122 5.343447 11 12 13 14 15 11 S 0.000000 12 C 3.100226 0.000000 13 C 2.820021 1.488035 0.000000 14 C 3.681266 2.490771 1.343051 0.000000 15 H 4.087381 3.490413 2.137043 1.080596 0.000000 16 H 4.392241 2.777683 2.140139 1.080338 1.801709 17 C 4.156534 1.340691 2.496191 2.969835 4.050120 18 H 4.744380 2.137508 2.786568 2.740252 3.766646 19 H 4.771603 2.134914 3.493627 4.049116 5.129600 16 17 18 19 16 H 0.000000 17 C 2.737193 0.000000 18 H 2.135608 1.080918 0.000000 19 H 3.763319 1.080060 1.802285 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 0.224953 -1.212492 1.631377 2 6 0 0.169242 0.149657 1.533026 3 6 0 -0.946085 -1.421537 -0.472574 4 6 0 -0.362995 -2.036176 0.616164 5 1 0 0.811185 -1.701718 2.410509 6 1 0 -0.207770 -3.110930 0.656075 7 1 0 -1.233954 -1.986535 -1.361636 8 1 0 0.677938 0.787123 2.257564 9 8 0 0.775481 -0.770411 -1.255036 10 8 0 2.001304 1.452506 -0.562561 11 16 0 1.648843 0.077898 -0.475023 12 6 0 -1.448249 -0.025529 -0.381592 13 6 0 -0.819680 0.823136 0.666700 14 6 0 -1.117752 2.121594 0.836839 15 1 0 -0.659706 2.741923 1.593855 16 1 0 -1.836473 2.655511 0.232272 17 6 0 -2.433894 0.393281 -1.188161 18 1 0 -2.862919 1.384384 -1.143034 19 1 0 -2.877301 -0.224496 -1.955148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960725 1.0640660 0.9185234 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 348.0120227716 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997401 0.030956 -0.009733 -0.064324 Ang= 8.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.788139540282E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0002 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 -0.000503082 -0.001186383 -0.001509755 2 6 -0.004166198 -0.000976278 0.004409364 3 6 -0.006720602 -0.006952151 0.010813492 4 6 -0.003154472 0.002901544 -0.005680520 5 1 -0.000717477 0.000439410 0.000429161 6 1 -0.000984900 0.001176253 -0.000971661 7 1 0.000070479 -0.000275061 0.001009520 8 1 0.001172407 -0.000016831 -0.000751494 9 8 0.011921698 0.004966859 -0.004535386 10 8 0.000601476 -0.002216921 -0.000307699 11 16 0.001071911 0.004378693 -0.003819792 12 6 -0.000145407 -0.001200829 0.002407673 13 6 0.001318160 0.000021592 -0.001452422 14 6 -0.000147303 -0.001148125 0.000417075 15 1 0.000073780 -0.000155604 -0.000247953 16 1 0.000236308 -0.000146055 0.000072400 17 6 0.000172833 0.000578713 -0.000258211 18 1 0.000153455 0.000027076 -0.000064444 19 1 -0.000253067 -0.000215900 0.000040650 ------------------------------------------------------------------- Cartesian Forces: Max 0.011921698 RMS 0.003109148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013540641 RMS 0.002008662 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.12D-04 DEPred=-9.98D-04 R= 3.13D-01 Trust test= 3.13D-01 RLast= 2.21D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00888 0.01277 0.01373 0.01459 Eigenvalues --- 0.01666 0.01717 0.01801 0.02344 0.02779 Eigenvalues --- 0.02944 0.02962 0.02968 0.03015 0.03101 Eigenvalues --- 0.10644 0.12032 0.15422 0.15747 0.15808 Eigenvalues --- 0.15999 0.15999 0.16000 0.16009 0.16508 Eigenvalues --- 0.19410 0.21282 0.22494 0.23473 0.24898 Eigenvalues --- 0.25050 0.29330 0.32503 0.32997 0.33402 Eigenvalues --- 0.34648 0.35440 0.35657 0.35746 0.35847 Eigenvalues --- 0.35901 0.35932 0.36026 0.38645 0.50129 Eigenvalues --- 0.55774 0.58607 0.60868 0.922381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37266761D-03 EMin= 3.01396242D-03 Quartic linear search produced a step of -0.40264. Iteration 1 RMS(Cart)= 0.08980572 RMS(Int)= 0.02047030 Iteration 2 RMS(Cart)= 0.04064483 RMS(Int)= 0.00339756 Iteration 3 RMS(Cart)= 0.00198281 RMS(Int)= 0.00309666 Iteration 4 RMS(Cart)= 0.00001752 RMS(Int)= 0.00309665 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00309665 Iteration 1 RMS(Cart)= 0.00150249 RMS(Int)= 0.00032958 Iteration 2 RMS(Cart)= 0.00015998 RMS(Int)= 0.00034489 Iteration 3 RMS(Cart)= 0.00001703 RMS(Int)= 0.00034824 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00034861 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00034865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58294 -0.00171 -0.00029 -0.00152 -0.00123 2.58170 R2 2.70884 -0.00221 -0.00459 0.01493 0.00944 2.71828 R3 2.06150 -0.00022 0.00007 0.00013 0.00020 2.06169 R4 2.06153 -0.00008 -0.00225 0.00419 0.00195 2.06348 R5 4.71547 0.00488 0.00000 0.00000 0.00000 4.71547 R6 2.79146 -0.00112 -0.00310 0.00958 0.00504 2.79650 R7 2.60695 -0.00883 -0.01809 0.03518 0.01556 2.62251 R8 2.06363 -0.00063 -0.00372 0.00747 0.00375 2.06738 R9 3.77945 0.01354 0.00000 0.00000 0.00000 3.77945 R10 2.80882 -0.00165 -0.00256 0.00143 -0.00175 2.80707 R11 2.05345 -0.00152 -0.00095 -0.00071 -0.00166 2.05179 R12 2.73248 0.00071 0.00249 -0.02059 -0.01736 2.71512 R13 2.68676 -0.00209 0.00258 -0.00945 -0.00687 2.67989 R14 2.81198 -0.00148 -0.00240 0.00825 0.00379 2.81577 R15 2.53354 0.00018 -0.00037 0.00159 0.00122 2.53476 R16 2.53800 -0.00139 -0.00014 0.00103 0.00089 2.53889 R17 2.04203 -0.00025 -0.00036 0.00022 -0.00014 2.04189 R18 2.04154 -0.00026 -0.00001 -0.00066 -0.00068 2.04087 R19 2.04264 -0.00006 0.00015 -0.00054 -0.00039 2.04224 R20 2.04102 0.00019 -0.00043 0.00168 0.00125 2.04227 A1 2.10014 -0.00069 0.00005 -0.00195 -0.00222 2.09792 A2 2.11791 -0.00019 -0.00065 -0.00257 -0.00329 2.11462 A3 2.05844 0.00083 -0.00009 0.00768 0.00763 2.06608 A4 2.11244 0.00027 0.00281 -0.00703 -0.00491 2.10753 A5 2.12216 -0.00083 -0.00150 -0.00319 -0.00329 2.11886 A6 2.02114 0.00066 0.00362 -0.00199 0.00104 2.02218 A7 2.12166 -0.00181 -0.00689 0.01303 0.00585 2.12751 A8 1.66090 0.00141 0.00498 -0.00118 -0.00237 1.65853 A9 2.10941 0.00088 -0.00128 -0.00635 -0.00440 2.10501 A10 1.64771 0.00091 0.01227 -0.02174 -0.00159 1.64612 A11 2.03388 0.00087 0.00462 -0.00317 -0.00060 2.03328 A12 1.57979 -0.00203 -0.00128 0.00521 -0.00042 1.57936 A13 2.06722 0.00153 0.00193 0.00194 0.00121 2.06843 A14 2.07570 0.00009 0.00309 -0.00228 0.00157 2.07727 A15 2.12943 -0.00165 -0.00475 0.00251 -0.00075 2.12868 A16 2.09424 0.00042 0.00534 -0.01193 -0.02811 2.06613 A17 2.32366 -0.00003 -0.00920 0.01534 0.00613 2.32979 A18 2.02202 -0.00096 0.00022 -0.00059 -0.00121 2.02081 A19 2.10012 0.00088 -0.00105 0.00352 0.00276 2.10288 A20 2.16061 0.00010 0.00057 -0.00202 -0.00112 2.15949 A21 2.02186 -0.00014 -0.00209 0.00740 0.00422 2.02608 A22 2.11188 0.00012 0.00157 -0.00304 -0.00096 2.11093 A23 2.14943 0.00002 0.00051 -0.00439 -0.00339 2.14605 A24 2.15277 -0.00002 -0.00025 0.00118 0.00094 2.15371 A25 2.15863 -0.00008 0.00016 -0.00098 -0.00082 2.15782 A26 1.97178 0.00010 0.00001 -0.00017 -0.00015 1.97163 A27 2.15689 -0.00008 -0.00024 -0.00021 -0.00046 2.15643 A28 2.15359 0.00007 0.00035 -0.00006 0.00028 2.15387 A29 1.97269 0.00001 -0.00012 0.00032 0.00019 1.97288 D1 -3.05904 0.00114 0.02158 -0.03419 -0.01192 -3.07096 D2 0.34265 0.00058 -0.00525 0.02288 0.01919 0.36184 D3 -0.04412 0.00064 0.01542 -0.00398 0.01053 -0.03360 D4 -2.92562 0.00009 -0.01140 0.05309 0.04164 -2.88399 D5 0.03293 -0.00070 0.00697 -0.02587 -0.01983 0.01310 D6 3.02018 -0.00100 0.00847 -0.01032 -0.00476 3.01542 D7 -2.98622 -0.00016 0.01296 -0.05436 -0.04090 -3.02712 D8 0.00102 -0.00045 0.01446 -0.03881 -0.02583 -0.02481 D9 -0.31530 0.00036 0.00791 -0.00964 -0.00362 -0.31893 D10 2.82392 0.00005 0.00482 -0.02213 -0.01773 2.80619 D11 3.07357 -0.00013 -0.01754 0.04532 0.02685 3.10042 D12 -0.07039 -0.00044 -0.02063 0.03283 0.01275 -0.05765 D13 2.93131 -0.00009 0.00700 -0.00594 -0.00153 2.92979 D14 -0.05093 0.00004 0.00473 -0.02155 -0.01728 -0.06822 D15 1.21395 -0.00173 -0.00928 0.01826 0.00082 1.21476 D16 -1.76830 -0.00160 -0.01156 0.00265 -0.01494 -1.78324 D17 -0.42140 -0.00032 -0.01061 0.01368 0.00330 -0.41810 D18 2.87954 -0.00019 -0.01288 -0.00193 -0.01246 2.86708 D19 -1.00199 -0.00278 -0.02963 -0.26932 -0.29777 -1.29976 D20 -3.13620 -0.00129 -0.02556 -0.27898 -0.30311 2.84387 D21 1.11083 -0.00203 -0.03074 -0.27521 -0.30240 0.80843 D22 0.42402 0.00077 0.01253 -0.00015 0.01207 0.43609 D23 -2.68701 0.00035 0.01957 -0.03186 -0.01418 -2.70118 D24 -2.91850 0.00023 -0.00582 0.02045 0.01744 -2.90106 D25 0.25367 -0.00019 0.00123 -0.01126 -0.00881 0.24485 D26 -1.25721 0.00029 0.00758 -0.00143 0.01542 -1.24179 D27 1.91496 -0.00014 0.01463 -0.03315 -0.01083 1.90413 D28 -1.91028 -0.00196 -0.00807 -0.05196 -0.06003 -1.97031 D29 -0.05732 -0.00049 -0.00969 -0.00504 -0.01307 -0.07039 D30 3.08670 -0.00017 -0.00653 0.00774 0.00134 3.08804 D31 3.05252 -0.00003 -0.01706 0.02801 0.01420 3.06673 D32 -0.08665 0.00028 -0.01390 0.04079 0.02862 -0.05803 D33 3.10174 0.00035 -0.00518 0.02332 0.01899 3.12073 D34 -0.04661 0.00045 -0.00771 0.03446 0.02760 -0.01900 D35 -0.00675 -0.00009 0.00247 -0.01106 -0.00944 -0.01619 D36 3.12809 0.00001 -0.00006 0.00008 -0.00082 3.12727 D37 0.00795 0.00030 0.01178 -0.01687 -0.00591 0.00203 D38 -3.13624 0.00010 0.00324 0.00357 0.00598 -3.13026 D39 -3.13619 -0.00003 0.00844 -0.03027 -0.02100 3.12599 D40 0.00281 -0.00023 -0.00010 -0.00984 -0.00911 -0.00630 Item Value Threshold Converged? Maximum Force 0.008770 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.720230 0.001800 NO RMS Displacement 0.126722 0.001200 NO Predicted change in Energy=-1.110750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325417 0.399453 -0.004037 2 6 0 -1.548700 1.731319 -0.210729 3 6 0 -2.327477 -0.105991 -2.158397 4 6 0 -1.727552 -0.563816 -0.993753 5 1 0 -0.757693 0.049593 0.859428 6 1 0 -1.436672 -1.602161 -0.866852 7 1 0 -2.477705 -0.756080 -3.025392 8 1 0 -1.188952 2.475148 0.503163 9 8 0 -0.668717 0.739003 -2.889493 10 8 0 -0.123129 3.302632 -2.789172 11 16 0 -0.216807 1.972249 -2.307068 12 6 0 -3.023178 1.206181 -2.185445 13 6 0 -2.568657 2.201719 -1.174240 14 6 0 -3.056075 3.452007 -1.109009 15 1 0 -2.741812 4.175109 -0.370164 16 1 0 -3.807453 3.837012 -1.782478 17 6 0 -3.998369 1.441144 -3.075938 18 1 0 -4.549341 2.369430 -3.127391 19 1 0 -4.315225 0.719710 -3.815598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366178 0.000000 3 C 2.429169 2.788478 0.000000 4 C 1.438449 2.431616 1.387772 0.000000 5 H 1.091002 2.144558 3.405245 2.179720 0.000000 6 H 2.182495 3.399284 2.167982 1.085760 2.483816 7 H 3.433891 3.869435 1.094013 2.174224 4.324278 8 H 2.141118 1.091944 3.878455 3.430182 2.489222 9 O 2.978659 2.989120 2.000000 2.532252 3.812822 10 O 4.198920 3.339109 4.108008 4.554901 4.929221 11 S 3.001110 2.495321 2.965824 3.230910 3.743777 12 C 2.879539 2.519793 1.485439 2.496331 3.967540 13 C 2.482576 1.479846 2.520369 2.896242 3.470886 14 C 3.678890 2.457612 3.780400 4.231441 4.553431 15 H 4.049173 2.724160 4.658033 4.886205 4.740096 16 H 4.597844 3.465011 4.228346 4.931061 5.534008 17 C 4.203138 3.780807 2.455074 3.675863 5.284459 18 H 4.902023 4.232959 3.464583 4.595523 5.971010 19 H 4.854845 4.655330 2.716476 4.038106 5.912780 6 7 8 9 10 6 H 0.000000 7 H 2.541436 0.000000 8 H 4.308451 4.955039 0.000000 9 O 3.187770 2.350783 3.846421 0.000000 10 O 5.429337 4.698188 3.558114 2.622960 0.000000 11 S 4.042116 3.615443 3.015854 1.436780 1.418138 12 C 3.484605 2.203070 3.493319 2.501485 3.629033 13 C 3.980626 3.490503 2.189070 2.948118 3.130595 14 C 5.312789 4.659939 2.653206 4.028647 3.383406 15 H 5.943647 5.606836 2.462507 4.738308 3.670194 16 H 6.003630 4.940602 3.733011 4.546955 3.856584 17 C 4.550171 2.672595 4.666042 3.407982 4.308696 18 H 5.529220 3.751118 4.948162 4.215937 4.536145 19 H 4.729932 2.485731 5.613096 3.762322 5.029782 11 12 13 14 15 11 S 0.000000 12 C 2.911593 0.000000 13 C 2.620526 1.490041 0.000000 14 C 3.418549 2.490689 1.343522 0.000000 15 H 3.870380 3.491267 2.137940 1.080523 0.000000 16 H 4.079862 2.774660 2.139801 1.079980 1.801259 17 C 3.895310 1.341336 2.497800 2.966530 4.046569 18 H 4.427361 2.137658 2.786760 2.734169 3.758981 19 H 4.543297 2.136221 3.496230 4.046793 5.127030 16 17 18 19 16 H 0.000000 17 C 2.729409 0.000000 18 H 2.124379 1.080709 0.000000 19 H 3.756193 1.080723 1.802780 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 -0.766433 -1.421835 1.430074 2 6 0 -0.062983 -0.262823 1.598281 3 6 0 -1.436531 -0.696601 -0.789356 4 6 0 -1.487796 -1.659685 0.208517 5 1 0 -0.717910 -2.223800 2.168167 6 1 0 -1.941371 -2.632617 0.045585 7 1 0 -1.794253 -0.895734 -1.803873 8 1 0 0.540768 -0.101060 2.493636 9 8 0 0.485276 -1.015479 -1.242099 10 8 0 2.483998 0.476593 -0.430463 11 16 0 1.489816 -0.530341 -0.336629 12 6 0 -1.136745 0.720142 -0.458457 13 6 0 -0.359568 0.942909 0.793179 14 6 0 0.041802 2.159635 1.197568 15 1 0 0.593462 2.330924 2.110728 16 1 0 -0.159431 3.068515 0.650029 17 6 0 -1.560527 1.710099 -1.258192 18 1 0 -1.386884 2.757372 -1.055707 19 1 0 -2.112953 1.541887 -2.171697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2518986 1.1027110 0.9496403 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 348.4157060660 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.960910 -0.085695 0.050467 0.258382 Ang= -32.15 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) = 0.100175383427E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001456040 -0.002157744 -0.005006802 2 6 -0.008913954 0.000863260 0.004898553 3 6 -0.003027411 -0.012088528 0.018717591 4 6 -0.006023734 0.008957427 -0.011213559 5 1 0.000120990 0.000070023 -0.001165140 6 1 -0.000346215 0.001452712 -0.001320394 7 1 0.000203000 -0.000053739 0.002900945 8 1 0.001477765 -0.000478130 -0.001977021 9 8 0.007327016 0.001571414 -0.008071907 10 8 -0.001067631 -0.000547164 0.001571116 11 16 0.012534917 0.004062800 -0.002421580 12 6 0.000145005 -0.000180341 0.000806366 13 6 -0.000600259 -0.000168236 0.000764945 14 6 -0.000975190 -0.001295349 0.001074555 15 1 0.000273839 -0.000054135 -0.000534398 16 1 0.000139527 0.000118823 -0.000098576 17 6 0.000263243 -0.000191508 0.000990515 18 1 -0.000081656 0.000143838 -0.000035287 19 1 0.000006789 -0.000025423 0.000120076 ------------------------------------------------------------------- Cartesian Forces: Max 0.018717591 RMS 0.004618416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020439807 RMS 0.003719117 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 2.14D-03 DEPred=-1.11D-03 R=-1.92D+00 Trust test=-1.92D+00 RLast= 5.37D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76615. Iteration 1 RMS(Cart)= 0.07915201 RMS(Int)= 0.00830710 Iteration 2 RMS(Cart)= 0.01866346 RMS(Int)= 0.00062757 Iteration 3 RMS(Cart)= 0.00027845 RMS(Int)= 0.00056711 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00056711 Iteration 1 RMS(Cart)= 0.00027126 RMS(Int)= 0.00005907 Iteration 2 RMS(Cart)= 0.00002826 RMS(Int)= 0.00006176 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00006234 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58170 0.00008 0.00095 0.00000 0.00094 2.58265 R2 2.71828 -0.00461 -0.00723 0.00000 -0.00701 2.71127 R3 2.06169 -0.00088 -0.00015 0.00000 -0.00015 2.06154 R4 2.06348 -0.00113 -0.00149 0.00000 -0.00149 2.06198 R5 4.71547 0.00706 0.00000 0.00000 0.00000 4.71547 R6 2.79650 -0.00535 -0.00386 0.00000 -0.00372 2.79278 R7 2.62251 -0.02044 -0.01192 0.00000 -0.01168 2.61083 R8 2.06738 -0.00229 -0.00288 0.00000 -0.00288 2.06451 R9 3.77945 0.01541 0.00000 0.00000 0.00000 3.77945 R10 2.80707 0.00077 0.00134 0.00000 0.00149 2.80857 R11 2.05179 -0.00164 0.00127 0.00000 0.00127 2.05306 R12 2.71512 0.00691 0.01330 0.00000 0.01315 2.72827 R13 2.67989 -0.00112 0.00526 0.00000 0.00526 2.68516 R14 2.81577 -0.00427 -0.00290 0.00000 -0.00262 2.81315 R15 2.53476 -0.00086 -0.00093 0.00000 -0.00093 2.53382 R16 2.53889 -0.00092 -0.00068 0.00000 -0.00068 2.53821 R17 2.04189 -0.00032 0.00011 0.00000 0.00011 2.04200 R18 2.04087 0.00001 0.00052 0.00000 0.00052 2.04138 R19 2.04224 0.00017 0.00030 0.00000 0.00030 2.04255 R20 2.04227 -0.00007 -0.00096 0.00000 -0.00096 2.04131 A1 2.09792 0.00187 0.00170 0.00000 0.00178 2.09971 A2 2.11462 -0.00047 0.00252 0.00000 0.00252 2.11714 A3 2.06608 -0.00135 -0.00585 0.00000 -0.00587 2.06021 A4 2.10753 0.00053 0.00376 0.00000 0.00392 2.11145 A5 2.11886 -0.00100 0.00252 0.00000 0.00232 2.12119 A6 2.02218 0.00071 -0.00080 0.00000 -0.00065 2.02153 A7 2.12751 0.00046 -0.00448 0.00000 -0.00430 2.12321 A8 1.65853 -0.00747 0.00182 0.00000 0.00286 1.66139 A9 2.10501 0.00139 0.00337 0.00000 0.00282 2.10782 A10 1.64612 0.00069 0.00121 0.00000 -0.00023 1.64589 A11 2.03328 -0.00202 0.00046 0.00000 0.00073 2.03401 A12 1.57936 0.00803 0.00032 0.00000 0.00120 1.58056 A13 2.06843 -0.00044 -0.00093 0.00000 -0.00055 2.06789 A14 2.07727 0.00147 -0.00120 0.00000 -0.00128 2.07599 A15 2.12868 -0.00109 0.00058 0.00000 0.00035 2.12903 A16 2.06613 0.00427 0.02153 0.00000 0.02558 2.09172 A17 2.32979 0.00222 -0.00470 0.00000 -0.00470 2.32510 A18 2.02081 0.00208 0.00093 0.00000 0.00117 2.02198 A19 2.10288 -0.00074 -0.00212 0.00000 -0.00220 2.10068 A20 2.15949 -0.00134 0.00086 0.00000 0.00075 2.16024 A21 2.02608 -0.00403 -0.00323 0.00000 -0.00310 2.02298 A22 2.11093 0.00225 0.00073 0.00000 0.00067 2.11160 A23 2.14605 0.00179 0.00259 0.00000 0.00254 2.14859 A24 2.15371 -0.00004 -0.00072 0.00000 -0.00072 2.15299 A25 2.15782 0.00008 0.00062 0.00000 0.00063 2.15844 A26 1.97163 -0.00004 0.00012 0.00000 0.00012 1.97175 A27 2.15643 0.00007 0.00035 0.00000 0.00035 2.15678 A28 2.15387 -0.00010 -0.00021 0.00000 -0.00021 2.15366 A29 1.97288 0.00003 -0.00015 0.00000 -0.00015 1.97273 D1 -3.07096 0.00082 0.00913 0.00000 0.00899 -3.06196 D2 0.36184 -0.00028 -0.01470 0.00000 -0.01499 0.34685 D3 -0.03360 0.00128 -0.00807 0.00000 -0.00789 -0.04149 D4 -2.88399 0.00019 -0.03190 0.00000 -0.03188 -2.91586 D5 0.01310 0.00213 0.01519 0.00000 0.01539 0.02849 D6 3.01542 0.00159 0.00365 0.00000 0.00422 3.01963 D7 -3.02712 0.00163 0.03134 0.00000 0.03125 -2.99587 D8 -0.02481 0.00109 0.01979 0.00000 0.02008 -0.00473 D9 -0.31893 -0.00032 0.00277 0.00000 0.00311 -0.31582 D10 2.80619 0.00053 0.01358 0.00000 0.01366 2.81986 D11 3.10042 -0.00135 -0.02057 0.00000 -0.02041 3.08001 D12 -0.05765 -0.00050 -0.00976 0.00000 -0.00985 -0.06750 D13 2.92979 -0.00003 0.00117 0.00000 0.00169 2.93148 D14 -0.06822 0.00031 0.01324 0.00000 0.01336 -0.05486 D15 1.21476 0.00385 -0.00063 0.00000 0.00092 1.21568 D16 -1.78324 0.00419 0.01145 0.00000 0.01258 -1.77065 D17 -0.41810 -0.00125 -0.00253 0.00000 -0.00256 -0.42066 D18 2.86708 -0.00090 0.00955 0.00000 0.00910 2.87619 D19 -1.29976 0.00485 0.22814 0.00000 0.22824 -1.07152 D20 2.84387 0.00537 0.23223 0.00000 0.23222 3.07609 D21 0.80843 0.00665 0.23168 0.00000 0.23138 1.03982 D22 0.43609 0.00022 -0.00925 0.00000 -0.00919 0.42690 D23 -2.70118 0.00048 0.01086 0.00000 0.01120 -2.68998 D24 -2.90106 -0.00067 -0.01336 0.00000 -0.01383 -2.91489 D25 0.24485 -0.00041 0.00675 0.00000 0.00656 0.25141 D26 -1.24179 0.00402 -0.01181 0.00000 -0.01345 -1.25524 D27 1.90413 0.00428 0.00830 0.00000 0.00694 1.91107 D28 -1.97031 0.00273 0.04599 0.00000 0.04599 -1.92432 D29 -0.07039 0.00229 0.01002 0.00000 0.00973 -0.06065 D30 3.08804 0.00141 -0.00103 0.00000 -0.00104 3.08700 D31 3.06673 0.00202 -0.01088 0.00000 -0.01144 3.05529 D32 -0.05803 0.00115 -0.02193 0.00000 -0.02222 -0.08025 D33 3.12073 -0.00012 -0.01455 0.00000 -0.01470 3.10603 D34 -0.01900 -0.00006 -0.02115 0.00000 -0.02130 -0.04030 D35 -0.01619 0.00015 0.00723 0.00000 0.00738 -0.00881 D36 3.12727 0.00020 0.00063 0.00000 0.00078 3.12805 D37 0.00203 0.00001 0.00453 0.00000 0.00467 0.00671 D38 -3.13026 -0.00060 -0.00458 0.00000 -0.00444 -3.13470 D39 3.12599 0.00086 0.01609 0.00000 0.01595 -3.14124 D40 -0.00630 0.00026 0.00698 0.00000 0.00684 0.00054 Item Value Threshold Converged? Maximum Force 0.020371 0.000450 NO RMS Force 0.003290 0.000300 NO Maximum Displacement 0.540850 0.001800 NO RMS Displacement 0.096189 0.001200 NO Predicted change in Energy=-2.096758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303452 0.435133 -0.047878 2 6 0 -1.556998 1.762802 -0.249911 3 6 0 -2.343085 -0.094704 -2.168312 4 6 0 -1.717610 -0.536891 -1.018510 5 1 0 -0.689809 0.096044 0.787927 6 1 0 -1.405953 -1.570182 -0.893947 7 1 0 -2.505721 -0.755633 -3.022865 8 1 0 -1.182993 2.517842 0.443379 9 8 0 -0.709672 0.757566 -2.946512 10 8 0 0.064643 3.230759 -2.502967 11 16 0 -0.059839 1.839054 -2.244736 12 6 0 -3.053768 1.210353 -2.193424 13 6 0 -2.600536 2.215618 -1.193363 14 6 0 -3.098836 3.461191 -1.127576 15 1 0 -2.772683 4.194155 -0.403672 16 1 0 -3.865590 3.835265 -1.790227 17 6 0 -4.056199 1.419602 -3.058989 18 1 0 -4.628640 2.335495 -3.100577 19 1 0 -4.372191 0.690193 -3.790408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366678 0.000000 3 C 2.420290 2.783617 0.000000 4 C 1.434742 2.430047 1.381591 0.000000 5 H 1.090921 2.146440 3.392500 2.172601 0.000000 6 H 2.178905 3.397996 2.163159 1.086433 2.473433 7 H 3.422560 3.864177 1.092491 2.164811 4.306394 8 H 2.143251 1.091154 3.871969 3.428459 2.495406 9 O 2.976343 3.000019 2.000000 2.531551 3.792630 10 O 3.964173 3.140203 4.119206 4.424390 4.607127 11 S 2.888555 2.495321 2.993071 3.145941 3.554151 12 C 2.875402 2.514510 1.486229 2.493713 3.964648 13 C 2.482880 1.477876 2.520792 2.895935 3.474044 14 C 3.680514 2.456030 3.781359 4.231352 4.560348 15 H 4.051602 2.722684 4.657556 4.886103 4.748977 16 H 4.600134 3.463708 4.231504 4.932050 5.542043 17 C 4.196854 3.775541 2.453811 3.668844 5.280449 18 H 4.897675 4.229569 3.463921 4.589085 5.970761 19 H 4.846519 4.648755 2.713767 4.029386 5.905430 6 7 8 9 10 6 H 0.000000 7 H 2.530864 0.000000 8 H 4.306982 4.947736 0.000000 9 O 3.180604 2.349765 3.848891 0.000000 10 O 5.272631 4.771622 3.278078 2.629254 0.000000 11 S 3.906346 3.649688 2.991352 1.443740 1.420923 12 C 3.483577 2.203050 3.487413 2.503386 3.728584 13 C 3.981075 3.490615 2.186251 2.962231 3.138272 14 C 5.313675 4.661062 2.651087 4.040571 3.457224 15 H 5.944401 5.606410 2.460616 4.746808 3.658632 16 H 6.005996 4.944187 3.731075 4.557307 4.039821 17 C 4.544229 2.671504 4.661332 3.413237 4.535502 18 H 5.523517 3.750719 4.946247 4.227517 4.815136 19 H 4.722007 2.482588 5.606803 3.759088 5.272331 11 12 13 14 15 11 S 0.000000 12 C 3.059657 0.000000 13 C 2.775307 1.488656 0.000000 14 C 3.621447 2.490849 1.343161 0.000000 15 H 4.036773 3.490744 2.137255 1.080579 0.000000 16 H 4.321478 2.777010 2.140062 1.080254 1.801606 17 C 4.099980 1.340841 2.496628 2.969003 4.049230 18 H 4.674704 2.137544 2.786582 2.738653 3.764637 19 H 4.722855 2.135220 3.494327 4.048522 5.128953 16 17 18 19 16 H 0.000000 17 C 2.735236 0.000000 18 H 2.132739 1.080869 0.000000 19 H 3.761496 1.080215 1.802402 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 0.107520 -1.324101 1.591302 2 6 0 0.148635 0.041585 1.559400 3 6 0 -1.012100 -1.348904 -0.554307 4 6 0 -0.502781 -2.055278 0.518270 5 1 0 0.629122 -1.888945 2.365247 6 1 0 -0.423014 -3.138731 0.508121 7 1 0 -1.310004 -1.847468 -1.479631 8 1 0 0.674045 0.605829 2.331534 9 8 0 0.770865 -0.778612 -1.258440 10 8 0 2.060540 1.394498 -0.532280 11 16 0 1.636239 0.041279 -0.444012 12 6 0 -1.422999 0.071381 -0.403211 13 6 0 -0.767491 0.822660 0.702223 14 6 0 -0.984376 2.128223 0.931457 15 1 0 -0.510610 2.677586 1.732330 16 1 0 -1.648695 2.738380 0.337035 17 6 0 -2.352140 0.597993 -1.213909 18 1 0 -2.712327 1.613622 -1.129998 19 1 0 -2.815180 0.050819 -2.022029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2794312 1.0744604 0.9257993 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 348.0136914342 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999302 -0.024073 0.007387 0.027594 Ang= -4.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969813 0.062982 -0.039473 -0.232245 Ang= 28.23 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) = 0.767109419706E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0002 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 -0.000886633 -0.001912737 -0.002542727 2 6 -0.004767278 -0.000159423 0.003734179 3 6 -0.005585974 -0.007765798 0.012491973 4 6 -0.003600450 0.004586991 -0.006712756 5 1 -0.000551928 0.000352923 0.000040237 6 1 -0.000823113 0.001243524 -0.001054573 7 1 0.000098588 -0.000213909 0.001465021 8 1 0.001171452 -0.000173683 -0.001011401 9 8 0.010318016 0.004132430 -0.005111310 10 8 0.000085361 -0.001931838 0.000407158 11 16 0.003348719 0.004031808 -0.003089840 12 6 0.000068161 -0.000879351 0.002096422 13 6 0.000928515 -0.000100704 -0.001008134 14 6 -0.000292699 -0.001273364 0.000558207 15 1 0.000125066 -0.000133858 -0.000329506 16 1 0.000224301 -0.000086312 0.000028180 17 6 0.000227245 0.000395692 0.000036363 18 1 0.000102288 0.000054639 -0.000054650 19 1 -0.000189636 -0.000167029 0.000057156 ------------------------------------------------------------------- Cartesian Forces: Max 0.012491973 RMS 0.003197546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013346092 RMS 0.002078655 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 ITU= 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00855 0.01016 0.01315 0.01389 0.01579 Eigenvalues --- 0.01678 0.01775 0.02248 0.02635 0.02759 Eigenvalues --- 0.02945 0.02962 0.02968 0.03011 0.03155 Eigenvalues --- 0.10612 0.12045 0.15284 0.15692 0.15798 Eigenvalues --- 0.15999 0.15999 0.16000 0.16012 0.18570 Eigenvalues --- 0.20092 0.21306 0.22662 0.24149 0.24903 Eigenvalues --- 0.25030 0.29441 0.32416 0.32975 0.33518 Eigenvalues --- 0.34653 0.35571 0.35703 0.35753 0.35869 Eigenvalues --- 0.35904 0.35989 0.36428 0.38735 0.51151 Eigenvalues --- 0.58439 0.58940 0.63826 0.916521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.22899425D-04 EMin= 8.54890155D-03 Quartic linear search produced a step of -0.02195. Iteration 1 RMS(Cart)= 0.01020542 RMS(Int)= 0.00008533 Iteration 2 RMS(Cart)= 0.00009067 RMS(Int)= 0.00002719 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002719 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58265 -0.00107 0.00001 -0.00114 -0.00111 2.58154 R2 2.71127 -0.00315 -0.00005 -0.00357 -0.00362 2.70764 R3 2.06154 -0.00039 0.00000 -0.00072 -0.00072 2.06083 R4 2.06198 -0.00036 -0.00001 -0.00125 -0.00126 2.06072 R5 4.71547 0.00439 0.00000 0.00000 0.00000 4.71547 R6 2.79278 -0.00219 -0.00003 -0.00292 -0.00293 2.78985 R7 2.61083 -0.01147 -0.00009 -0.01624 -0.01635 2.59448 R8 2.06451 -0.00103 -0.00002 -0.00144 -0.00146 2.06305 R9 3.77945 0.01335 0.00000 0.00000 0.00000 3.77945 R10 2.80857 -0.00119 0.00001 -0.00057 -0.00058 2.80798 R11 2.05306 -0.00154 0.00001 -0.00264 -0.00263 2.05043 R12 2.72827 0.00223 0.00009 0.00374 0.00383 2.73210 R13 2.68516 -0.00196 0.00004 -0.00136 -0.00133 2.68383 R14 2.81315 -0.00226 -0.00003 -0.00389 -0.00392 2.80923 R15 2.53382 -0.00009 -0.00001 0.00043 0.00042 2.53424 R16 2.53821 -0.00139 0.00000 -0.00234 -0.00234 2.53586 R17 2.04200 -0.00027 0.00000 -0.00080 -0.00080 2.04120 R18 2.04138 -0.00021 0.00000 -0.00062 -0.00062 2.04076 R19 2.04255 -0.00001 0.00000 0.00003 0.00003 2.04258 R20 2.04131 0.00013 -0.00001 0.00039 0.00038 2.04169 A1 2.09971 -0.00008 0.00001 -0.00079 -0.00074 2.09896 A2 2.11714 -0.00026 0.00002 -0.00253 -0.00253 2.11461 A3 2.06021 0.00031 -0.00004 0.00348 0.00343 2.06363 A4 2.11145 0.00036 0.00002 0.00204 0.00191 2.11337 A5 2.12119 -0.00094 0.00002 -0.00196 -0.00201 2.11917 A6 2.02153 0.00071 -0.00001 0.00637 0.00623 2.02775 A7 2.12321 -0.00128 -0.00003 -0.00484 -0.00489 2.11832 A8 1.66139 -0.00049 -0.00001 0.00042 0.00042 1.66181 A9 2.10782 0.00099 0.00003 -0.00162 -0.00164 2.10619 A10 1.64589 0.00087 0.00004 0.00906 0.00909 1.65498 A11 2.03401 0.00021 0.00000 0.00346 0.00340 2.03742 A12 1.58056 0.00008 -0.00002 0.00562 0.00560 1.58616 A13 2.06789 0.00112 -0.00001 0.00173 0.00171 2.06960 A14 2.07599 0.00039 -0.00001 0.00420 0.00420 2.08019 A15 2.12903 -0.00153 0.00001 -0.00541 -0.00540 2.12363 A16 2.09172 0.00034 0.00006 0.00586 0.00592 2.09764 A17 2.32510 0.00048 -0.00003 -0.00198 -0.00201 2.32309 A18 2.02198 -0.00024 0.00000 -0.00110 -0.00113 2.02085 A19 2.10068 0.00048 -0.00001 0.00229 0.00227 2.10296 A20 2.16024 -0.00023 0.00001 -0.00101 -0.00100 2.15924 A21 2.02298 -0.00101 -0.00002 -0.00111 -0.00114 2.02184 A22 2.11160 0.00061 0.00001 0.00122 0.00120 2.11280 A23 2.14859 0.00041 0.00002 -0.00017 -0.00019 2.14840 A24 2.15299 -0.00002 0.00000 -0.00003 -0.00004 2.15296 A25 2.15844 -0.00005 0.00000 -0.00045 -0.00045 2.15799 A26 1.97175 0.00007 0.00000 0.00048 0.00047 1.97222 A27 2.15678 -0.00005 0.00000 -0.00037 -0.00037 2.15641 A28 2.15366 0.00004 0.00000 0.00046 0.00046 2.15412 A29 1.97273 0.00002 0.00000 -0.00008 -0.00008 1.97265 D1 -3.06196 0.00106 0.00006 0.03445 0.03450 -3.02746 D2 0.34685 0.00037 -0.00009 0.00435 0.00426 0.35110 D3 -0.04149 0.00076 -0.00006 0.03626 0.03619 -0.00530 D4 -2.91586 0.00007 -0.00021 0.00616 0.00595 -2.90992 D5 0.02849 -0.00013 0.00010 -0.00260 -0.00251 0.02598 D6 3.01963 -0.00044 0.00001 0.00072 0.00073 3.02037 D7 -2.99587 0.00019 0.00021 -0.00395 -0.00376 -2.99963 D8 -0.00473 -0.00012 0.00013 -0.00064 -0.00051 -0.00524 D9 -0.31582 0.00028 0.00001 0.00553 0.00555 -0.31026 D10 2.81986 0.00021 0.00009 -0.00634 -0.00624 2.81362 D11 3.08001 -0.00035 -0.00014 -0.02256 -0.02273 3.05728 D12 -0.06750 -0.00041 -0.00006 -0.03443 -0.03453 -0.10203 D13 2.93148 -0.00003 0.00000 0.00844 0.00841 2.93989 D14 -0.05486 0.00011 0.00009 0.00413 0.00419 -0.05066 D15 1.21568 -0.00051 -0.00004 -0.00171 -0.00175 1.21394 D16 -1.77065 -0.00037 0.00005 -0.00603 -0.00597 -1.77662 D17 -0.42066 -0.00043 -0.00002 -0.00834 -0.00834 -0.42900 D18 2.87619 -0.00029 0.00007 -0.01265 -0.01256 2.86363 D19 -1.07152 -0.00098 0.00153 -0.00715 -0.00561 -1.07713 D20 3.07609 0.00026 0.00156 -0.00371 -0.00214 3.07395 D21 1.03982 0.00000 0.00156 -0.00812 -0.00659 1.03323 D22 0.42690 0.00060 -0.00006 0.01718 0.01713 0.44403 D23 -2.68998 0.00034 0.00007 0.00954 0.00962 -2.68036 D24 -2.91489 0.00003 -0.00008 0.00030 0.00019 -2.91470 D25 0.25141 -0.00023 0.00005 -0.00734 -0.00732 0.24409 D26 -1.25524 0.00105 -0.00004 0.01345 0.01341 -1.24182 D27 1.91107 0.00079 0.00009 0.00581 0.00590 1.91697 D28 -1.92432 -0.00038 0.00031 -0.01065 -0.01034 -1.93467 D29 -0.06065 0.00011 0.00007 -0.01438 -0.01430 -0.07496 D30 3.08700 0.00018 -0.00001 -0.00223 -0.00225 3.08475 D31 3.05529 0.00039 -0.00006 -0.00640 -0.00646 3.04882 D32 -0.08025 0.00046 -0.00014 0.00575 0.00559 -0.07466 D33 3.10603 0.00025 -0.00009 0.00600 0.00590 3.11193 D34 -0.04030 0.00033 -0.00014 0.00986 0.00972 -0.03058 D35 -0.00881 -0.00004 0.00005 -0.00228 -0.00224 -0.01104 D36 3.12805 0.00005 0.00000 0.00158 0.00158 3.12963 D37 0.00671 0.00026 0.00003 0.01154 0.01157 0.01827 D38 -3.13470 -0.00006 -0.00003 0.00520 0.00517 -3.12953 D39 -3.14124 0.00018 0.00011 -0.00122 -0.00111 3.14083 D40 0.00054 -0.00014 0.00005 -0.00755 -0.00750 -0.00697 Item Value Threshold Converged? Maximum Force 0.011395 0.000450 NO RMS Force 0.001455 0.000300 NO Maximum Displacement 0.036639 0.001800 NO RMS Displacement 0.010224 0.001200 NO Predicted change in Energy=-2.133372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311988 0.432783 -0.049301 2 6 0 -1.560440 1.760958 -0.250358 3 6 0 -2.336662 -0.092204 -2.169320 4 6 0 -1.721638 -0.534100 -1.024138 5 1 0 -0.706403 0.093003 0.791591 6 1 0 -1.417153 -1.568564 -0.903768 7 1 0 -2.499459 -0.757068 -3.019792 8 1 0 -1.163604 2.517005 0.427931 9 8 0 -0.699792 0.763859 -2.936009 10 8 0 0.080099 3.238351 -2.509352 11 16 0 -0.052414 1.850919 -2.236406 12 6 0 -3.054777 1.208493 -2.190601 13 6 0 -2.599189 2.215075 -1.196038 14 6 0 -3.101024 3.457807 -1.128718 15 1 0 -2.773653 4.192239 -0.407483 16 1 0 -3.868383 3.829893 -1.791252 17 6 0 -4.059807 1.416841 -3.053709 18 1 0 -4.632572 2.332611 -3.093950 19 1 0 -4.380073 0.685761 -3.781891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366090 0.000000 3 C 2.412478 2.778335 0.000000 4 C 1.432824 2.427347 1.372941 0.000000 5 H 1.090542 2.144087 3.385120 2.172747 0.000000 6 H 2.178661 3.396056 2.150989 1.085042 2.477945 7 H 3.413159 3.859012 1.091718 2.153452 4.297012 8 H 2.143303 1.090486 3.863903 3.424784 2.493404 9 O 2.969424 2.991261 2.000000 2.526681 3.787492 10 O 3.982584 3.158657 4.129038 4.436610 4.626881 11 S 2.895008 2.495321 2.999670 3.153446 3.561845 12 C 2.867788 2.510539 1.485919 2.484860 3.956342 13 C 2.479608 1.476324 2.517883 2.890952 3.469365 14 C 3.676488 2.454427 3.777523 4.224803 4.554525 15 H 4.049477 2.721709 4.653115 4.881114 4.745001 16 H 4.594552 3.461423 4.227523 4.923557 5.534757 17 C 4.188717 3.771476 2.455319 3.659558 5.271072 18 H 4.889327 4.225021 3.464949 4.579923 5.960543 19 H 4.838324 4.645224 2.716826 4.020017 5.896096 6 7 8 9 10 6 H 0.000000 7 H 2.511468 0.000000 8 H 4.304600 4.938710 0.000000 9 O 3.175659 2.357761 3.821614 0.000000 10 O 5.284515 4.783099 3.270286 2.629330 0.000000 11 S 3.915521 3.661054 2.962618 1.445767 1.420221 12 C 3.471282 2.204397 3.485032 2.509838 3.748249 13 C 3.974739 3.488503 2.188456 2.956557 3.154437 14 C 5.305698 4.658670 2.657416 4.036034 3.474745 15 H 5.939128 5.603122 2.469126 4.737945 3.670375 16 H 5.994956 4.942011 3.736881 4.555326 4.056612 17 C 4.529736 2.676138 4.660490 3.424900 4.555551 18 H 5.509536 3.755235 4.946856 4.237061 4.834396 19 H 4.705791 2.489831 5.605509 3.777047 5.294167 11 12 13 14 15 11 S 0.000000 12 C 3.070667 0.000000 13 C 2.775074 1.486580 0.000000 14 C 3.619818 2.487799 1.341922 0.000000 15 H 4.028880 3.487302 2.135752 1.080158 0.000000 16 H 4.321588 2.773656 2.138404 1.079926 1.801262 17 C 4.112859 1.341063 2.494298 2.964861 4.044693 18 H 4.684577 2.137550 2.783978 2.733833 3.759109 19 H 4.740755 2.135852 3.492418 4.044692 5.124705 16 17 18 19 16 H 0.000000 17 C 2.730066 0.000000 18 H 2.126702 1.080886 0.000000 19 H 3.756333 1.080415 1.802536 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 0.066108 -1.333105 1.583799 2 6 0 0.137575 0.030863 1.557600 3 6 0 -1.031149 -1.328940 -0.564703 4 6 0 -0.548470 -2.044863 0.502745 5 1 0 0.566643 -1.909498 2.362592 6 1 0 -0.495875 -3.128484 0.485003 7 1 0 -1.336321 -1.823104 -1.489106 8 1 0 0.693386 0.580286 2.318106 9 8 0 0.768435 -0.787932 -1.249397 10 8 0 2.101522 1.360673 -0.528457 11 16 0 1.645086 0.019343 -0.430843 12 6 0 -1.424548 0.095217 -0.406690 13 6 0 -0.756220 0.831995 0.698035 14 6 0 -0.953842 2.138457 0.932248 15 1 0 -0.471063 2.677774 1.733998 16 1 0 -1.605918 2.760964 0.337670 17 6 0 -2.343948 0.641020 -1.216167 18 1 0 -2.685964 1.662624 -1.128621 19 1 0 -2.818964 0.104162 -2.024524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2848990 1.0706324 0.9218295 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 348.0231173802 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.001771 0.002579 0.008854 Ang= -1.08 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) = 0.744638550009E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0002 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 0.000056008 -0.000943699 -0.000213086 2 6 -0.002305320 0.000702011 0.003021660 3 6 -0.011047216 -0.005827966 0.005754905 4 6 -0.000559196 0.000625435 -0.000377618 5 1 -0.000202768 0.000037589 0.000045060 6 1 0.000135862 0.000196199 -0.000260517 7 1 0.000074590 0.000117980 0.000165678 8 1 0.000009628 -0.000081265 -0.000049035 9 8 0.011352190 0.005696636 -0.004538017 10 8 -0.000051984 -0.001329439 0.000570285 11 16 0.002245469 0.001482407 -0.004213912 12 6 0.000036358 -0.000605219 -0.000546740 13 6 0.000326158 -0.000538578 0.000141184 14 6 -0.000279320 0.000448631 0.000312209 15 1 0.000036077 0.000056540 -0.000054176 16 1 -0.000019453 0.000078426 -0.000036509 17 6 0.000164742 -0.000070951 0.000227519 18 1 0.000048995 0.000007125 -0.000027970 19 1 -0.000020816 -0.000051863 0.000079077 ------------------------------------------------------------------- Cartesian Forces: Max 0.011352190 RMS 0.002703652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013138595 RMS 0.001502044 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 6 8 9 DE= -2.25D-04 DEPred=-2.13D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.27D-02 DXNew= 1.2000D+00 2.4818D-01 Trust test= 1.05D+00 RLast= 8.27D-02 DXMaxT set to 7.14D-01 ITU= 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00851 0.01048 0.01322 0.01416 0.01546 Eigenvalues --- 0.01679 0.01772 0.02182 0.02586 0.02772 Eigenvalues --- 0.02931 0.02949 0.02968 0.02996 0.03136 Eigenvalues --- 0.10595 0.12002 0.15333 0.15731 0.15809 Eigenvalues --- 0.15998 0.16000 0.16000 0.16019 0.18836 Eigenvalues --- 0.20291 0.20807 0.22464 0.24275 0.24897 Eigenvalues --- 0.25170 0.29525 0.32462 0.32970 0.33673 Eigenvalues --- 0.34644 0.35544 0.35699 0.35753 0.35876 Eigenvalues --- 0.35916 0.35992 0.36499 0.39413 0.51189 Eigenvalues --- 0.57840 0.59102 0.61060 0.891271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.57668141D-05 EMin= 8.50501555D-03 Quartic linear search produced a step of 0.06067. Iteration 1 RMS(Cart)= 0.00372204 RMS(Int)= 0.00001432 Iteration 2 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58154 0.00049 -0.00007 0.00129 0.00123 2.58276 R2 2.70764 -0.00048 -0.00022 -0.00022 -0.00044 2.70721 R3 2.06083 -0.00009 -0.00004 -0.00029 -0.00034 2.06049 R4 2.06072 -0.00008 -0.00008 -0.00018 -0.00025 2.06047 R5 4.71547 0.00440 0.00000 0.00000 0.00000 4.71547 R6 2.78985 -0.00022 -0.00018 -0.00013 -0.00031 2.78954 R7 2.59448 -0.00112 -0.00099 -0.00125 -0.00225 2.59224 R8 2.06305 -0.00021 -0.00009 -0.00027 -0.00035 2.06270 R9 3.77945 0.01314 0.00000 0.00000 0.00000 3.77945 R10 2.80798 -0.00055 -0.00004 -0.00122 -0.00125 2.80673 R11 2.05043 -0.00018 -0.00016 -0.00038 -0.00054 2.04990 R12 2.73210 -0.00028 0.00023 -0.00123 -0.00100 2.73111 R13 2.68383 -0.00141 -0.00008 -0.00198 -0.00206 2.68177 R14 2.80923 0.00028 -0.00024 0.00129 0.00105 2.81028 R15 2.53424 -0.00034 0.00003 -0.00048 -0.00046 2.53378 R16 2.53586 0.00065 -0.00014 0.00100 0.00085 2.53672 R17 2.04120 0.00001 -0.00005 0.00002 -0.00003 2.04117 R18 2.04076 0.00006 -0.00004 0.00015 0.00011 2.04088 R19 2.04258 -0.00002 0.00000 -0.00006 -0.00006 2.04252 R20 2.04169 -0.00001 0.00002 0.00002 0.00004 2.04173 A1 2.09896 -0.00007 -0.00005 -0.00045 -0.00049 2.09847 A2 2.11461 -0.00001 -0.00015 0.00007 -0.00008 2.11453 A3 2.06363 0.00007 0.00021 0.00047 0.00068 2.06431 A4 2.11337 0.00007 0.00012 -0.00015 -0.00004 2.11333 A5 2.11917 -0.00024 -0.00012 -0.00124 -0.00136 2.11781 A6 2.02775 0.00014 0.00038 0.00052 0.00089 2.02864 A7 2.11832 -0.00014 -0.00030 0.00028 -0.00002 2.11830 A8 1.66181 -0.00043 0.00003 -0.00132 -0.00130 1.66051 A9 2.10619 0.00026 -0.00010 0.00024 0.00014 2.10633 A10 1.65498 0.00045 0.00055 -0.00193 -0.00137 1.65361 A11 2.03742 -0.00008 0.00021 -0.00011 0.00009 2.03751 A12 1.58616 -0.00016 0.00034 0.00141 0.00174 1.58790 A13 2.06960 0.00019 0.00010 0.00053 0.00062 2.07022 A14 2.08019 -0.00001 0.00025 -0.00041 -0.00016 2.08002 A15 2.12363 -0.00021 -0.00033 -0.00096 -0.00129 2.12234 A16 2.09764 -0.00104 0.00036 0.00080 0.00114 2.09878 A17 2.32309 0.00080 -0.00012 0.00480 0.00468 2.32776 A18 2.02085 -0.00007 -0.00007 -0.00018 -0.00025 2.02061 A19 2.10296 -0.00004 0.00014 0.00000 0.00014 2.10309 A20 2.15924 0.00011 -0.00006 0.00010 0.00004 2.15927 A21 2.02184 -0.00011 -0.00007 -0.00001 -0.00009 2.02176 A22 2.11280 -0.00012 0.00007 -0.00077 -0.00070 2.11210 A23 2.14840 0.00024 -0.00001 0.00075 0.00073 2.14913 A24 2.15296 0.00001 0.00000 0.00007 0.00006 2.15302 A25 2.15799 0.00005 -0.00003 0.00026 0.00023 2.15822 A26 1.97222 -0.00006 0.00003 -0.00034 -0.00031 1.97191 A27 2.15641 0.00002 -0.00002 0.00015 0.00013 2.15654 A28 2.15412 -0.00005 0.00003 -0.00037 -0.00034 2.15378 A29 1.97265 0.00004 0.00000 0.00022 0.00022 1.97287 D1 -3.02746 0.00006 0.00209 -0.00028 0.00182 -3.02565 D2 0.35110 0.00016 0.00026 0.00406 0.00432 0.35542 D3 -0.00530 -0.00002 0.00220 0.00071 0.00290 -0.00239 D4 -2.90992 0.00008 0.00036 0.00505 0.00541 -2.90451 D5 0.02598 -0.00011 -0.00015 -0.00179 -0.00194 0.02404 D6 3.02037 -0.00033 0.00004 -0.00818 -0.00815 3.01222 D7 -2.99963 -0.00003 -0.00023 -0.00272 -0.00295 -3.00258 D8 -0.00524 -0.00025 -0.00003 -0.00912 -0.00915 -0.01439 D9 -0.31026 -0.00012 0.00034 -0.00460 -0.00426 -0.31452 D10 2.81362 -0.00006 -0.00038 -0.00681 -0.00718 2.80644 D11 3.05728 -0.00002 -0.00138 -0.00039 -0.00177 3.05551 D12 -0.10203 0.00004 -0.00209 -0.00260 -0.00469 -0.10672 D13 2.93989 -0.00020 0.00051 -0.00227 -0.00176 2.93813 D14 -0.05066 0.00000 0.00025 0.00424 0.00449 -0.04617 D15 1.21394 -0.00044 -0.00011 0.00080 0.00069 1.21462 D16 -1.77662 -0.00024 -0.00036 0.00731 0.00694 -1.76968 D17 -0.42900 -0.00004 -0.00051 -0.00008 -0.00059 -0.42959 D18 2.86363 0.00016 -0.00076 0.00643 0.00567 2.86930 D19 -1.07713 -0.00015 -0.00034 -0.01033 -0.01067 -1.08780 D20 3.07395 -0.00001 -0.00013 -0.01010 -0.01023 3.06372 D21 1.03323 0.00006 -0.00040 -0.01002 -0.01042 1.02281 D22 0.44403 0.00000 0.00104 -0.00073 0.00031 0.44435 D23 -2.68036 -0.00003 0.00058 0.00378 0.00437 -2.67600 D24 -2.91470 0.00015 0.00001 0.00141 0.00142 -2.91328 D25 0.24409 0.00012 -0.00044 0.00592 0.00547 0.24956 D26 -1.24182 0.00057 0.00081 -0.00005 0.00078 -1.24105 D27 1.91697 0.00054 0.00036 0.00446 0.00483 1.92180 D28 -1.93467 0.00018 -0.00063 0.01543 0.01480 -1.91986 D29 -0.07496 0.00017 -0.00087 0.00298 0.00211 -0.07284 D30 3.08475 0.00011 -0.00014 0.00525 0.00512 3.08987 D31 3.04882 0.00020 -0.00039 -0.00170 -0.00209 3.04674 D32 -0.07466 0.00014 0.00034 0.00058 0.00092 -0.07374 D33 3.11193 0.00006 0.00036 -0.00081 -0.00045 3.11149 D34 -0.03058 0.00009 0.00059 0.00073 0.00132 -0.02926 D35 -0.01104 0.00003 -0.00014 0.00408 0.00394 -0.00710 D36 3.12963 0.00006 0.00010 0.00561 0.00571 3.13534 D37 0.01827 0.00003 0.00070 0.00289 0.00359 0.02186 D38 -3.12953 -0.00006 0.00031 -0.00002 0.00029 -3.12924 D39 3.14083 0.00010 -0.00007 0.00050 0.00044 3.14127 D40 -0.00697 0.00000 -0.00046 -0.00240 -0.00286 -0.00982 Item Value Threshold Converged? Maximum Force 0.001413 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.017295 0.001800 NO RMS Displacement 0.003717 0.001200 NO Predicted change in Energy=-1.371298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314399 0.432118 -0.048582 2 6 0 -1.558308 1.761479 -0.251772 3 6 0 -2.336076 -0.091875 -2.169418 4 6 0 -1.724265 -0.533794 -1.023949 5 1 0 -0.713305 0.091393 0.794914 6 1 0 -1.417128 -1.567464 -0.906084 7 1 0 -2.497047 -0.756397 -3.020264 8 1 0 -1.159833 2.516964 0.425966 9 8 0 -0.694797 0.759112 -2.932324 10 8 0 0.070947 3.240355 -2.512072 11 16 0 -0.052843 1.853125 -2.239686 12 6 0 -3.052337 1.209055 -2.192610 13 6 0 -2.596837 2.215802 -1.197341 14 6 0 -3.100736 3.458010 -1.126836 15 1 0 -2.772821 4.191919 -0.405340 16 1 0 -3.868333 3.831015 -1.788674 17 6 0 -4.058571 1.416589 -3.054134 18 1 0 -4.630538 2.332778 -3.095325 19 1 0 -4.381702 0.683477 -3.779033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366740 0.000000 3 C 2.411709 2.777987 0.000000 4 C 1.432592 2.427360 1.371752 0.000000 5 H 1.090364 2.144474 3.384411 2.172824 0.000000 6 H 2.178117 3.395573 2.148917 1.084758 2.478017 7 H 3.412056 3.858171 1.091531 2.152213 4.296053 8 H 2.143751 1.090352 3.863367 3.424611 2.493773 9 O 2.967625 2.989273 2.000000 2.524541 3.786621 10 O 3.984239 3.154442 4.124916 4.436384 4.633268 11 S 2.900296 2.495321 3.000185 3.157380 3.570533 12 C 2.867215 2.510807 1.485257 2.483358 3.955445 13 C 2.479077 1.476162 2.517598 2.889935 3.468413 14 C 3.675548 2.454188 3.778011 4.223714 4.552698 15 H 4.048503 2.721335 4.653344 4.880012 4.743051 16 H 4.593800 3.461396 4.228693 4.922742 5.532983 17 C 4.187244 3.771406 2.454624 3.657135 5.268978 18 H 4.887937 4.225018 3.464217 4.577582 5.958396 19 H 4.836093 4.644913 2.715993 4.016741 5.893106 6 7 8 9 10 6 H 0.000000 7 H 2.508748 0.000000 8 H 4.303848 4.937564 0.000000 9 O 3.168654 2.356397 3.818955 0.000000 10 O 5.282868 4.777749 3.266525 2.630503 0.000000 11 S 3.916656 3.659650 2.961724 1.445239 1.419129 12 C 3.469599 2.203715 3.485562 2.511498 3.739404 13 C 3.973619 3.488119 2.188791 2.958017 3.145679 14 C 5.304588 4.659478 2.657793 4.041334 3.467827 15 H 5.937941 5.603545 2.469468 4.742151 3.664807 16 H 5.994243 4.943843 3.737289 4.562440 4.048470 17 C 4.527242 2.676074 4.660966 3.429591 4.546743 18 H 5.507329 3.755052 4.947646 4.241822 4.823675 19 H 4.702050 2.490158 5.605723 3.783637 5.288563 11 12 13 14 15 11 S 0.000000 12 C 3.068226 0.000000 13 C 2.773071 1.487138 0.000000 14 C 3.619909 2.489179 1.342373 0.000000 15 H 4.029028 3.488545 2.136183 1.080143 0.000000 16 H 4.321276 2.775552 2.138993 1.079985 1.801115 17 C 4.110931 1.340821 2.494612 2.966366 4.046199 18 H 4.681611 2.137373 2.784235 2.735213 3.760790 19 H 4.740959 2.135458 3.492692 4.046363 5.126351 16 17 18 19 16 H 0.000000 17 C 2.732587 0.000000 18 H 2.129086 1.080853 0.000000 19 H 3.759265 1.080438 1.802656 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 0.057956 -1.333589 1.585323 2 6 0 0.137621 0.030533 1.557007 3 6 0 -1.032893 -1.326587 -0.565570 4 6 0 -0.556761 -2.042884 0.503037 5 1 0 0.551244 -1.911322 2.367489 6 1 0 -0.504078 -3.126178 0.483082 7 1 0 -1.336059 -1.820156 -1.490730 8 1 0 0.695136 0.577797 2.317630 9 8 0 0.772117 -0.796623 -1.244596 10 8 0 2.097459 1.359368 -0.527158 11 16 0 1.646024 0.017414 -0.430749 12 6 0 -1.421058 0.098610 -0.410233 13 6 0 -0.752593 0.833936 0.696126 14 6 0 -0.949440 2.140499 0.933002 15 1 0 -0.466109 2.678038 1.735592 16 1 0 -1.599070 2.765422 0.338174 17 6 0 -2.339239 0.645920 -1.219675 18 1 0 -2.677923 1.668731 -1.133679 19 1 0 -2.817692 0.108454 -2.025627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2840372 1.0719417 0.9223663 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 348.0674310633 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000196 0.000634 0.001028 Ang= 0.14 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) = 0.743109718672E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0002 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 -0.000025269 -0.000130463 -0.000108622 2 6 -0.002285840 -0.000026752 0.003171771 3 6 -0.011367014 -0.005664098 0.004683687 4 6 0.000267260 0.000213283 0.000396949 5 1 -0.000069807 0.000033777 0.000007252 6 1 0.000058061 -0.000091915 -0.000023039 7 1 -0.000007827 0.000009804 0.000025288 8 1 0.000000498 -0.000063898 -0.000051697 9 8 0.011233762 0.005722667 -0.004846909 10 8 0.000074388 -0.000501279 0.000243863 11 16 0.002267868 0.000635136 -0.003570084 12 6 -0.000114830 -0.000041961 0.000040007 13 6 -0.000040254 -0.000069692 -0.000000701 14 6 0.000021467 -0.000020600 -0.000019501 15 1 -0.000003737 -0.000012051 -0.000000643 16 1 -0.000018533 -0.000009590 0.000021018 17 6 -0.000054603 -0.000014895 0.000088378 18 1 0.000043166 0.000025131 -0.000043414 19 1 0.000021244 0.000007396 -0.000013606 ------------------------------------------------------------------- Cartesian Forces: Max 0.011367014 RMS 0.002648841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013163205 RMS 0.001485671 Search for a local minimum. Step number 10 out of a maximum of 99 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 5 7 6 8 9 10 DE= -1.53D-05 DEPred=-1.37D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 1.2000D+00 1.0405D-01 Trust test= 1.11D+00 RLast= 3.47D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00827 0.01132 0.01281 0.01410 0.01535 Eigenvalues --- 0.01680 0.01746 0.02109 0.02529 0.02730 Eigenvalues --- 0.02890 0.02950 0.02979 0.03018 0.03168 Eigenvalues --- 0.10523 0.12003 0.15325 0.15728 0.15809 Eigenvalues --- 0.15984 0.15999 0.16000 0.16020 0.17726 Eigenvalues --- 0.19016 0.20539 0.22035 0.24473 0.25048 Eigenvalues --- 0.25151 0.29513 0.32413 0.32971 0.33893 Eigenvalues --- 0.34668 0.35533 0.35734 0.35757 0.35882 Eigenvalues --- 0.35919 0.35999 0.36452 0.39749 0.51942 Eigenvalues --- 0.58455 0.59394 0.64074 0.853091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-8.26318102D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13830 -0.13830 Iteration 1 RMS(Cart)= 0.00317705 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58276 -0.00001 0.00017 -0.00012 0.00005 2.58282 R2 2.70721 -0.00022 -0.00006 -0.00029 -0.00035 2.70685 R3 2.06049 -0.00004 -0.00005 -0.00020 -0.00025 2.06024 R4 2.06047 -0.00008 -0.00004 -0.00021 -0.00024 2.06023 R5 4.71547 0.00440 0.00000 0.00000 0.00000 4.71547 R6 2.78954 -0.00003 -0.00004 -0.00004 -0.00008 2.78946 R7 2.59224 0.00027 -0.00031 0.00066 0.00035 2.59258 R8 2.06270 -0.00002 -0.00005 -0.00003 -0.00007 2.06262 R9 3.77945 0.01316 0.00000 0.00000 0.00000 3.77945 R10 2.80673 -0.00007 -0.00017 -0.00025 -0.00042 2.80630 R11 2.04990 0.00010 -0.00007 0.00015 0.00008 2.04997 R12 2.73111 -0.00007 -0.00014 -0.00061 -0.00075 2.73035 R13 2.68177 -0.00053 -0.00029 -0.00108 -0.00137 2.68040 R14 2.81028 -0.00013 0.00015 -0.00015 0.00000 2.81028 R15 2.53378 -0.00002 -0.00006 -0.00006 -0.00012 2.53366 R16 2.53672 -0.00004 0.00012 -0.00010 0.00001 2.53673 R17 2.04117 -0.00001 0.00000 -0.00005 -0.00005 2.04112 R18 2.04088 0.00000 0.00002 -0.00003 -0.00002 2.04086 R19 2.04252 0.00000 -0.00001 -0.00002 -0.00003 2.04249 R20 2.04173 0.00000 0.00001 0.00004 0.00005 2.04178 A1 2.09847 0.00000 -0.00007 -0.00018 -0.00025 2.09822 A2 2.11453 -0.00003 -0.00001 -0.00020 -0.00021 2.11431 A3 2.06431 0.00003 0.00009 0.00045 0.00055 2.06486 A4 2.11333 -0.00005 -0.00001 -0.00007 -0.00008 2.11325 A5 2.11781 0.00004 -0.00019 -0.00045 -0.00064 2.11717 A6 2.02864 0.00000 0.00012 0.00039 0.00052 2.02916 A7 2.11830 0.00001 0.00000 0.00024 0.00024 2.11854 A8 1.66051 -0.00060 -0.00018 -0.00186 -0.00204 1.65847 A9 2.10633 0.00011 0.00002 -0.00018 -0.00016 2.10618 A10 1.65361 0.00048 -0.00019 -0.00040 -0.00059 1.65302 A11 2.03751 -0.00008 0.00001 0.00006 0.00007 2.03758 A12 1.58790 -0.00002 0.00024 0.00180 0.00204 1.58995 A13 2.07022 -0.00011 0.00009 0.00016 0.00024 2.07047 A14 2.08002 0.00004 -0.00002 0.00005 0.00003 2.08005 A15 2.12234 0.00005 -0.00018 -0.00033 -0.00050 2.12183 A16 2.09878 -0.00108 0.00016 0.00081 0.00096 2.09974 A17 2.32776 0.00050 0.00065 0.00328 0.00392 2.33169 A18 2.02061 -0.00010 -0.00003 -0.00019 -0.00023 2.02038 A19 2.10309 0.00007 0.00002 0.00036 0.00038 2.10348 A20 2.15927 0.00003 0.00001 -0.00014 -0.00014 2.15914 A21 2.02176 0.00003 -0.00001 0.00028 0.00027 2.02203 A22 2.11210 -0.00001 -0.00010 -0.00019 -0.00029 2.11181 A23 2.14913 -0.00002 0.00010 -0.00010 0.00000 2.14913 A24 2.15302 -0.00001 0.00001 -0.00004 -0.00004 2.15298 A25 2.15822 0.00001 0.00003 0.00003 0.00006 2.15829 A26 1.97191 0.00000 -0.00004 0.00002 -0.00002 1.97189 A27 2.15654 0.00000 0.00002 0.00002 0.00004 2.15658 A28 2.15378 -0.00001 -0.00005 -0.00008 -0.00013 2.15365 A29 1.97287 0.00000 0.00003 0.00006 0.00009 1.97296 D1 -3.02565 0.00003 0.00025 0.00177 0.00203 -3.02362 D2 0.35542 0.00010 0.00060 0.00237 0.00296 0.35838 D3 -0.00239 -0.00003 0.00040 0.00250 0.00290 0.00051 D4 -2.90451 0.00004 0.00075 0.00309 0.00384 -2.90067 D5 0.02404 -0.00005 -0.00027 -0.00159 -0.00186 0.02218 D6 3.01222 -0.00017 -0.00113 -0.00245 -0.00358 3.00864 D7 -3.00258 0.00001 -0.00041 -0.00225 -0.00266 -3.00524 D8 -0.01439 -0.00011 -0.00127 -0.00312 -0.00438 -0.01878 D9 -0.31452 -0.00015 -0.00059 -0.00201 -0.00260 -0.31712 D10 2.80644 -0.00006 -0.00099 -0.00271 -0.00370 2.80274 D11 3.05551 -0.00007 -0.00024 -0.00139 -0.00164 3.05387 D12 -0.10672 0.00002 -0.00065 -0.00209 -0.00274 -0.10946 D13 2.93813 -0.00018 -0.00024 -0.00023 -0.00047 2.93765 D14 -0.04617 -0.00006 0.00062 0.00062 0.00124 -0.04493 D15 1.21462 -0.00037 0.00009 0.00137 0.00147 1.21609 D16 -1.76968 -0.00025 0.00096 0.00222 0.00318 -1.76650 D17 -0.42959 0.00000 -0.00008 0.00040 0.00032 -0.42927 D18 2.86930 0.00012 0.00078 0.00125 0.00204 2.87133 D19 -1.08780 0.00005 -0.00148 0.00038 -0.00109 -1.08889 D20 3.06372 0.00006 -0.00141 0.00049 -0.00093 3.06279 D21 1.02281 0.00012 -0.00144 0.00027 -0.00117 1.02164 D22 0.44435 -0.00004 0.00004 -0.00015 -0.00011 0.44424 D23 -2.67600 -0.00015 0.00060 -0.00167 -0.00107 -2.67707 D24 -2.91328 0.00014 0.00020 0.00048 0.00067 -2.91261 D25 0.24956 0.00003 0.00076 -0.00105 -0.00029 0.24928 D26 -1.24105 0.00066 0.00011 0.00095 0.00106 -1.23999 D27 1.92180 0.00055 0.00067 -0.00057 0.00010 1.92189 D28 -1.91986 -0.00005 0.00205 -0.00579 -0.00374 -1.92360 D29 -0.07284 0.00011 0.00029 0.00080 0.00109 -0.07175 D30 3.08987 0.00002 0.00071 0.00151 0.00222 3.09209 D31 3.04674 0.00023 -0.00029 0.00238 0.00209 3.04883 D32 -0.07374 0.00013 0.00013 0.00309 0.00322 -0.07052 D33 3.11149 0.00011 -0.00006 0.00337 0.00331 3.11479 D34 -0.02926 0.00004 0.00018 0.00078 0.00096 -0.02830 D35 -0.00710 0.00000 0.00055 0.00172 0.00227 -0.00483 D36 3.13534 -0.00008 0.00079 -0.00087 -0.00008 3.13526 D37 0.02186 -0.00006 0.00050 0.00005 0.00054 0.02240 D38 -3.12924 -0.00003 0.00004 0.00103 0.00107 -3.12817 D39 3.14127 0.00005 0.00006 -0.00069 -0.00063 3.14064 D40 -0.00982 0.00008 -0.00040 0.00028 -0.00011 -0.00993 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.019500 0.001800 NO RMS Displacement 0.003176 0.001200 NO Predicted change in Energy=-3.140795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314545 0.433326 -0.048988 2 6 0 -1.557634 1.762689 -0.253332 3 6 0 -2.336853 -0.091375 -2.169537 4 6 0 -1.724146 -0.532687 -1.024092 5 1 0 -0.715051 0.093112 0.795680 6 1 0 -1.414935 -1.565902 -0.907292 7 1 0 -2.497383 -0.755835 -3.020465 8 1 0 -1.157807 2.518436 0.423112 9 8 0 -0.693737 0.757065 -2.931324 10 8 0 0.081266 3.236900 -2.512307 11 16 0 -0.050853 1.851086 -2.240395 12 6 0 -3.053610 1.209029 -2.192544 13 6 0 -2.597844 2.215897 -1.197519 14 6 0 -3.103819 3.457158 -1.125099 15 1 0 -2.776099 4.190925 -0.403410 16 1 0 -3.873379 3.829337 -1.785107 17 6 0 -4.059657 1.416840 -3.054121 18 1 0 -4.629898 2.334013 -3.096917 19 1 0 -4.382948 0.683649 -3.778906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366768 0.000000 3 C 2.411878 2.777873 0.000000 4 C 1.432404 2.427045 1.371936 0.000000 5 H 1.090231 2.144263 3.384788 2.172894 0.000000 6 H 2.177999 3.395225 2.148820 1.084799 2.478363 7 H 3.412167 3.857864 1.091492 2.152485 4.296555 8 H 2.143625 1.090225 3.863042 3.424104 2.493399 9 O 2.966155 2.988184 2.000000 2.522447 3.785743 10 O 3.984502 3.156305 4.128220 4.436674 4.632527 11 S 2.899867 2.495321 3.000662 3.156213 3.570629 12 C 2.867211 2.510982 1.485032 2.483209 3.955201 13 C 2.478617 1.476118 2.517228 2.889314 3.467560 14 C 3.674654 2.453954 3.777721 4.222861 4.551089 15 H 4.047383 2.720939 4.652981 4.878971 4.741077 16 H 4.592890 3.461220 4.228555 4.921950 5.531264 17 C 4.187334 3.771492 2.454640 3.657360 5.268740 18 H 4.888154 4.225067 3.464188 4.577987 5.958186 19 H 4.836326 4.645041 2.716107 4.017176 5.893136 6 7 8 9 10 6 H 0.000000 7 H 2.508665 0.000000 8 H 4.303244 4.936956 0.000000 9 O 3.164334 2.355834 3.817072 0.000000 10 O 5.280303 4.780124 3.266218 2.631689 0.000000 11 S 3.913272 3.659243 2.960571 1.444841 1.418404 12 C 3.469492 2.203527 3.485724 2.513776 3.747260 13 C 3.973098 3.487752 2.188991 2.959712 3.154163 14 C 5.303858 4.659344 2.658029 4.044929 3.481038 15 H 5.936980 5.603311 2.469662 4.745311 3.677247 16 H 5.993589 4.944014 3.737516 4.567580 4.064359 17 C 4.527713 2.676256 4.661051 3.432171 4.555592 18 H 5.508156 3.755080 4.947730 4.243530 4.832395 19 H 4.702739 2.490523 5.605795 3.786035 5.296467 11 12 13 14 15 11 S 0.000000 12 C 3.071007 0.000000 13 C 2.776300 1.487138 0.000000 14 C 3.625459 2.489185 1.342380 0.000000 15 H 4.034393 3.488512 2.136146 1.080116 0.000000 16 H 4.328102 2.775615 2.139028 1.079977 1.801071 17 C 4.113542 1.340758 2.494466 2.966083 4.045904 18 H 4.683429 2.137326 2.784045 2.734673 3.760275 19 H 4.743098 2.135347 3.492555 4.046135 5.126102 16 17 18 19 16 H 0.000000 17 C 2.732259 0.000000 18 H 2.128182 1.080839 0.000000 19 H 3.759021 1.080462 1.802719 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 0.062325 -1.327396 1.588580 2 6 0 0.135507 0.037021 1.555891 3 6 0 -1.026299 -1.332065 -0.563636 4 6 0 -0.546814 -2.042807 0.507414 5 1 0 0.556158 -1.899848 2.374092 6 1 0 -0.486141 -3.125754 0.489139 7 1 0 -1.325059 -1.829537 -1.488091 8 1 0 0.690391 0.589226 2.314682 9 8 0 0.777974 -0.797069 -1.240674 10 8 0 2.099389 1.364419 -0.528201 11 16 0 1.647273 0.023643 -0.429306 12 6 0 -1.422947 0.090979 -0.412189 13 6 0 -0.759714 0.832665 0.693073 14 6 0 -0.966181 2.138047 0.928305 15 1 0 -0.487103 2.680012 1.730431 16 1 0 -1.620448 2.757444 0.332794 17 6 0 -2.342671 0.631602 -1.224264 18 1 0 -2.685044 1.653535 -1.142732 19 1 0 -2.817268 0.089560 -2.029463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2850022 1.0698501 0.9211971 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 348.0150386249 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001363 0.000708 -0.002342 Ang= 0.32 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) = 0.742788339107E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0002 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 -0.000060017 -0.000076901 -0.000027702 2 6 -0.002333903 -0.000062696 0.003181392 3 6 -0.011232834 -0.005803302 0.004850928 4 6 0.000175656 0.000085995 0.000192989 5 1 0.000038709 -0.000009159 -0.000003642 6 1 -0.000002990 -0.000099845 0.000025942 7 1 -0.000017607 -0.000022760 0.000041246 8 1 -0.000021414 -0.000006318 -0.000013870 9 8 0.011121191 0.005741323 -0.005000222 10 8 0.000010110 -0.000048262 0.000124892 11 16 0.002326605 0.000206694 -0.003323219 12 6 0.000012166 0.000078682 0.000062882 13 6 0.000004262 0.000026477 -0.000020300 14 6 0.000033282 -0.000017481 -0.000046904 15 1 0.000004166 -0.000000734 0.000001318 16 1 -0.000014485 -0.000010368 0.000018758 17 6 -0.000005145 0.000020751 -0.000091038 18 1 -0.000028652 -0.000005828 0.000017864 19 1 -0.000009102 0.000003729 0.000008690 ------------------------------------------------------------------- Cartesian Forces: Max 0.011232834 RMS 0.002639940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013157280 RMS 0.001479841 Search for a local minimum. Step number 11 out of a maximum of 99 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 5 7 6 8 9 10 11 DE= -3.21D-06 DEPred=-3.14D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 1.2000D+00 4.4236D-02 Trust test= 1.02D+00 RLast= 1.47D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00853 0.01074 0.01375 0.01420 0.01485 Eigenvalues --- 0.01686 0.01732 0.02236 0.02586 0.02747 Eigenvalues --- 0.02896 0.02976 0.02996 0.03066 0.03537 Eigenvalues --- 0.10451 0.11987 0.13635 0.15421 0.15733 Eigenvalues --- 0.15807 0.16000 0.16001 0.16011 0.16034 Eigenvalues --- 0.19031 0.21195 0.21938 0.24305 0.24966 Eigenvalues --- 0.25168 0.29643 0.32410 0.32986 0.33913 Eigenvalues --- 0.34692 0.35569 0.35742 0.35781 0.35882 Eigenvalues --- 0.35919 0.36005 0.36504 0.39931 0.51337 Eigenvalues --- 0.58174 0.59416 0.64384 0.849821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.62420457D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99661 0.05723 -0.05385 Iteration 1 RMS(Cart)= 0.00115683 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58282 0.00007 0.00007 0.00010 0.00017 2.58299 R2 2.70685 -0.00009 -0.00002 -0.00015 -0.00017 2.70668 R3 2.06024 0.00002 -0.00002 0.00001 0.00000 2.06023 R4 2.06023 -0.00002 -0.00001 -0.00007 -0.00008 2.06014 R5 4.71547 0.00433 0.00000 0.00000 0.00000 4.71547 R6 2.78946 0.00000 -0.00002 0.00008 0.00006 2.78952 R7 2.59258 0.00017 -0.00012 0.00045 0.00033 2.59291 R8 2.06262 -0.00002 -0.00002 -0.00007 -0.00009 2.06253 R9 3.77945 0.01316 0.00000 0.00000 0.00000 3.77945 R10 2.80630 0.00004 -0.00007 0.00011 0.00004 2.80635 R11 2.04997 0.00010 -0.00003 0.00025 0.00022 2.05020 R12 2.73035 0.00000 -0.00005 -0.00016 -0.00021 2.73014 R13 2.68040 -0.00007 -0.00011 -0.00028 -0.00039 2.68001 R14 2.81028 -0.00007 0.00006 -0.00001 0.00004 2.81033 R15 2.53366 0.00008 -0.00002 0.00010 0.00008 2.53374 R16 2.53673 -0.00004 0.00005 -0.00008 -0.00004 2.53670 R17 2.04112 0.00000 0.00000 0.00000 0.00000 2.04112 R18 2.04086 0.00000 0.00001 -0.00002 -0.00001 2.04085 R19 2.04249 0.00001 0.00000 0.00002 0.00002 2.04251 R20 2.04178 -0.00001 0.00000 -0.00001 0.00000 2.04177 A1 2.09822 0.00000 -0.00003 0.00004 0.00002 2.09823 A2 2.11431 0.00000 0.00000 -0.00004 -0.00005 2.11427 A3 2.06486 -0.00001 0.00003 -0.00005 -0.00001 2.06485 A4 2.11325 -0.00002 0.00000 0.00017 0.00017 2.11342 A5 2.11717 0.00006 -0.00007 -0.00008 -0.00015 2.11702 A6 2.02916 -0.00004 0.00005 0.00002 0.00007 2.02923 A7 2.11854 -0.00004 0.00000 -0.00004 -0.00004 2.11850 A8 1.65847 -0.00033 -0.00006 -0.00036 -0.00042 1.65805 A9 2.10618 0.00013 0.00001 -0.00017 -0.00016 2.10601 A10 1.65302 0.00047 -0.00007 0.00036 0.00029 1.65331 A11 2.03758 -0.00005 0.00000 0.00024 0.00024 2.03782 A12 1.58995 -0.00030 0.00009 -0.00013 -0.00004 1.58991 A13 2.07047 -0.00011 0.00003 0.00018 0.00022 2.07068 A14 2.08005 0.00003 -0.00001 0.00007 0.00006 2.08011 A15 2.12183 0.00007 -0.00007 -0.00009 -0.00016 2.12167 A16 2.09974 -0.00119 0.00006 0.00042 0.00048 2.10022 A17 2.33169 0.00028 0.00024 0.00176 0.00200 2.33368 A18 2.02038 -0.00007 -0.00001 -0.00004 -0.00006 2.02032 A19 2.10348 0.00003 0.00001 0.00007 0.00007 2.10355 A20 2.15914 0.00004 0.00000 0.00000 0.00000 2.15914 A21 2.02203 0.00000 -0.00001 0.00022 0.00021 2.02224 A22 2.11181 0.00001 -0.00004 -0.00009 -0.00012 2.11169 A23 2.14913 -0.00001 0.00004 -0.00014 -0.00010 2.14903 A24 2.15298 0.00000 0.00000 -0.00004 -0.00003 2.15295 A25 2.15829 0.00000 0.00001 0.00002 0.00003 2.15832 A26 1.97189 0.00000 -0.00002 0.00002 0.00001 1.97189 A27 2.15658 0.00000 0.00001 0.00002 0.00002 2.15660 A28 2.15365 0.00000 -0.00002 0.00001 -0.00001 2.15364 A29 1.97296 -0.00001 0.00001 -0.00003 -0.00001 1.97295 D1 -3.02362 0.00004 0.00009 0.00066 0.00075 -3.02287 D2 0.35838 0.00008 0.00022 0.00008 0.00031 0.35869 D3 0.00051 -0.00007 0.00015 0.00022 0.00037 0.00088 D4 -2.90067 -0.00003 0.00028 -0.00036 -0.00008 -2.90075 D5 0.02218 -0.00007 -0.00010 -0.00099 -0.00108 0.02109 D6 3.00864 -0.00016 -0.00043 0.00014 -0.00028 3.00836 D7 -3.00524 0.00003 -0.00015 -0.00055 -0.00070 -3.00594 D8 -0.01878 -0.00006 -0.00048 0.00058 0.00010 -0.01868 D9 -0.31712 -0.00008 -0.00022 0.00102 0.00080 -0.31632 D10 2.80274 -0.00001 -0.00037 0.00071 0.00033 2.80307 D11 3.05387 -0.00005 -0.00009 0.00045 0.00036 3.05423 D12 -0.10946 0.00003 -0.00024 0.00013 -0.00011 -0.10957 D13 2.93765 -0.00014 -0.00009 0.00054 0.00045 2.93810 D14 -0.04493 -0.00004 0.00024 -0.00063 -0.00040 -0.04533 D15 1.21609 -0.00048 0.00003 0.00035 0.00038 1.21647 D16 -1.76650 -0.00038 0.00036 -0.00083 -0.00047 -1.76696 D17 -0.42927 0.00004 -0.00003 0.00073 0.00070 -0.42857 D18 2.87133 0.00014 0.00030 -0.00044 -0.00014 2.87119 D19 -1.08889 0.00002 -0.00057 0.00096 0.00039 -1.08850 D20 3.06279 0.00004 -0.00055 0.00100 0.00045 3.06324 D21 1.02164 0.00010 -0.00056 0.00075 0.00019 1.02184 D22 0.44424 -0.00004 0.00002 0.00037 0.00038 0.44462 D23 -2.67707 -0.00012 0.00024 -0.00066 -0.00042 -2.67748 D24 -2.91261 0.00013 0.00007 0.00052 0.00059 -2.91201 D25 0.24928 0.00005 0.00030 -0.00050 -0.00021 0.24907 D26 -1.23999 0.00051 0.00004 0.00088 0.00092 -1.23908 D27 1.92189 0.00042 0.00026 -0.00015 0.00011 1.92200 D28 -1.92360 0.00009 0.00081 0.00335 0.00416 -1.91945 D29 -0.07175 0.00007 0.00011 -0.00124 -0.00113 -0.07288 D30 3.09209 -0.00001 0.00027 -0.00091 -0.00065 3.09144 D31 3.04883 0.00016 -0.00012 -0.00017 -0.00029 3.04854 D32 -0.07052 0.00008 0.00004 0.00015 0.00019 -0.07033 D33 3.11479 0.00002 -0.00004 0.00023 0.00019 3.11499 D34 -0.02830 0.00005 0.00007 0.00082 0.00088 -0.02742 D35 -0.00483 -0.00007 0.00020 -0.00088 -0.00068 -0.00551 D36 3.13526 -0.00004 0.00031 -0.00029 0.00001 3.13528 D37 0.02240 -0.00004 0.00019 0.00013 0.00032 0.02272 D38 -3.12817 -0.00002 0.00001 0.00097 0.00098 -3.12719 D39 3.14064 0.00004 0.00003 -0.00021 -0.00018 3.14046 D40 -0.00993 0.00006 -0.00015 0.00063 0.00048 -0.00946 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008281 0.001800 NO RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-7.186145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314570 0.433263 -0.049071 2 6 0 -1.557409 1.762745 -0.253539 3 6 0 -2.337000 -0.091585 -2.169782 4 6 0 -1.723710 -0.532643 -1.024344 5 1 0 -0.715277 0.093036 0.795732 6 1 0 -1.414452 -1.565971 -0.907560 7 1 0 -2.497531 -0.756172 -3.020549 8 1 0 -1.157384 2.518583 0.422614 9 8 0 -0.694009 0.757251 -2.931396 10 8 0 0.079407 3.237707 -2.507925 11 16 0 -0.050710 1.851009 -2.240671 12 6 0 -3.053907 1.208766 -2.192534 13 6 0 -2.597377 2.215881 -1.198076 14 6 0 -3.102932 3.457317 -1.126071 15 1 0 -2.774823 4.191248 -0.404726 16 1 0 -3.872902 3.829311 -1.785695 17 6 0 -4.060098 1.416692 -3.053978 18 1 0 -4.630303 2.333903 -3.096664 19 1 0 -4.383943 0.683321 -3.778328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366859 0.000000 3 C 2.412104 2.778181 0.000000 4 C 1.432315 2.427057 1.372110 0.000000 5 H 1.090229 2.144315 3.385017 2.172806 0.000000 6 H 2.178053 3.395369 2.148979 1.084917 2.478377 7 H 3.412306 3.858124 1.091444 2.152579 4.296694 8 H 2.143771 1.090181 3.863288 3.424090 2.493583 9 O 2.966119 2.987875 2.000000 2.522094 3.785911 10 O 3.981713 3.152290 4.127657 4.434837 4.629754 11 S 2.900079 2.495321 3.000970 3.155975 3.570975 12 C 2.867252 2.511195 1.485055 2.483264 3.955222 13 C 2.478615 1.476149 2.517222 2.889267 3.467570 14 C 3.674652 2.453879 3.777657 4.222841 4.551110 15 H 4.047380 2.720768 4.652932 4.878925 4.741115 16 H 4.592828 3.461171 4.228469 4.921923 5.531195 17 C 4.187424 3.771692 2.454744 3.657599 5.268791 18 H 4.888184 4.225193 3.464295 4.578196 5.958159 19 H 4.836418 4.645276 2.716225 4.017442 5.893180 6 7 8 9 10 6 H 0.000000 7 H 2.508696 0.000000 8 H 4.303374 4.937144 0.000000 9 O 3.164224 2.356075 3.816594 0.000000 10 O 5.279025 4.780634 3.261112 2.632520 0.000000 11 S 3.913148 3.659582 2.960316 1.444729 1.418198 12 C 3.469602 2.203666 3.485889 2.513743 3.746162 13 C 3.973174 3.487761 2.189028 2.958852 3.150397 14 C 5.303973 4.659297 2.657970 4.043818 3.476353 15 H 5.937088 5.603248 2.469496 4.744069 3.671419 16 H 5.993677 4.944003 3.737469 4.566787 4.061079 17 C 4.528005 2.676578 4.661181 3.432266 4.555192 18 H 5.508438 3.755406 4.947787 4.243531 4.831651 19 H 4.703031 2.490968 5.605960 3.786605 5.297198 11 12 13 14 15 11 S 0.000000 12 C 3.071479 0.000000 13 C 2.775904 1.487161 0.000000 14 C 3.624723 2.489122 1.342361 0.000000 15 H 4.033386 3.488459 2.136110 1.080116 0.000000 16 H 4.327798 2.775523 2.139023 1.079971 1.801070 17 C 4.114036 1.340798 2.494520 2.965998 4.045817 18 H 4.683864 2.137383 2.784126 2.734623 3.760196 19 H 4.743922 2.135376 3.492601 4.046049 5.126014 16 17 18 19 16 H 0.000000 17 C 2.732090 0.000000 18 H 2.128038 1.080848 0.000000 19 H 3.758857 1.080459 1.802715 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 0.064117 -1.326274 1.589247 2 6 0 0.137975 0.038166 1.555292 3 6 0 -1.027631 -1.332335 -0.561636 4 6 0 -0.546274 -2.042300 0.509313 5 1 0 0.558646 -1.898267 2.374653 6 1 0 -0.485964 -3.125397 0.491758 7 1 0 -1.327863 -1.830562 -1.485150 8 1 0 0.694306 0.590850 2.312609 9 8 0 0.775849 -0.798067 -1.241354 10 8 0 2.097508 1.363944 -0.527849 11 16 0 1.646883 0.022658 -0.432063 12 6 0 -1.423762 0.090909 -0.410490 13 6 0 -0.757952 0.833359 0.692739 14 6 0 -0.963210 2.139113 0.926852 15 1 0 -0.482426 2.681648 1.727571 16 1 0 -1.618541 2.758136 0.332134 17 6 0 -2.344545 0.631337 -1.221560 18 1 0 -2.686426 1.653460 -1.140231 19 1 0 -2.821017 0.088731 -2.025267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2851915 1.0703130 0.9213460 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 348.0355319224 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000299 -0.000601 0.000132 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) = 0.742721679507E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0002 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 -0.000011045 0.000030856 -0.000049996 2 6 -0.002328646 -0.000184655 0.003115537 3 6 -0.011116920 -0.005796297 0.005032346 4 6 0.000020906 0.000026731 0.000071828 5 1 0.000035781 -0.000005698 0.000002294 6 1 -0.000005315 -0.000035774 0.000013037 7 1 -0.000021122 -0.000017667 0.000032799 8 1 -0.000029073 -0.000004682 0.000007245 9 8 0.011108607 0.005759833 -0.005067170 10 8 0.000051806 0.000071899 0.000008279 11 16 0.002299575 0.000081433 -0.003162617 12 6 0.000051661 0.000092502 -0.000010577 13 6 -0.000042257 -0.000013161 0.000032652 14 6 -0.000017788 -0.000002716 -0.000014035 15 1 0.000015233 0.000008477 -0.000005421 16 1 0.000004289 0.000000354 -0.000001754 17 6 -0.000004673 -0.000014098 -0.000019627 18 1 -0.000014278 -0.000007466 0.000013631 19 1 0.000003258 0.000010129 0.000001547 ------------------------------------------------------------------- Cartesian Forces: Max 0.011116920 RMS 0.002633323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013148826 RMS 0.001479260 Search for a local minimum. Step number 12 out of a maximum of 99 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 5 7 6 8 9 10 11 12 DE= -6.67D-07 DEPred=-7.19D-07 R= 9.28D-01 Trust test= 9.28D-01 RLast= 5.79D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00859 0.01150 0.01413 0.01423 0.01659 Eigenvalues --- 0.01721 0.01994 0.02278 0.02654 0.02846 Eigenvalues --- 0.02902 0.02968 0.03067 0.03174 0.03704 Eigenvalues --- 0.08029 0.11294 0.12039 0.15446 0.15744 Eigenvalues --- 0.15827 0.15999 0.16001 0.16006 0.16028 Eigenvalues --- 0.19204 0.21359 0.22235 0.24653 0.24970 Eigenvalues --- 0.25167 0.29649 0.32358 0.32981 0.33912 Eigenvalues --- 0.34707 0.35592 0.35742 0.35775 0.35885 Eigenvalues --- 0.35921 0.35984 0.36523 0.40389 0.50581 Eigenvalues --- 0.58384 0.59366 0.63543 0.864971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.29469357D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99257 0.08374 -0.10334 0.02703 Iteration 1 RMS(Cart)= 0.00072275 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58299 -0.00003 -0.00003 0.00003 0.00000 2.58299 R2 2.70668 -0.00009 -0.00001 -0.00012 -0.00014 2.70655 R3 2.06023 0.00002 -0.00001 0.00006 0.00005 2.06029 R4 2.06014 -0.00001 -0.00001 -0.00006 -0.00007 2.06008 R5 4.71547 0.00436 0.00000 0.00000 0.00000 4.71547 R6 2.78952 -0.00003 0.00000 0.00004 0.00004 2.78956 R7 2.59291 -0.00001 0.00008 0.00008 0.00017 2.59308 R8 2.06253 -0.00001 0.00000 -0.00009 -0.00008 2.06245 R9 3.77945 0.01315 0.00000 0.00000 0.00000 3.77945 R10 2.80635 0.00000 0.00000 0.00012 0.00012 2.80647 R11 2.05020 0.00003 0.00002 0.00013 0.00015 2.05035 R12 2.73014 0.00003 -0.00003 -0.00009 -0.00012 2.73002 R13 2.68001 0.00007 -0.00005 -0.00003 -0.00007 2.67993 R14 2.81033 -0.00010 -0.00003 0.00000 -0.00003 2.81030 R15 2.53374 0.00001 0.00000 0.00003 0.00004 2.53378 R16 2.53670 0.00000 -0.00002 0.00003 0.00001 2.53670 R17 2.04112 0.00001 0.00000 0.00002 0.00002 2.04114 R18 2.04085 0.00000 0.00000 0.00000 -0.00001 2.04084 R19 2.04251 0.00000 0.00000 0.00001 0.00001 2.04251 R20 2.04177 -0.00001 0.00000 -0.00003 -0.00003 2.04175 A1 2.09823 -0.00001 -0.00001 0.00008 0.00007 2.09831 A2 2.11427 0.00000 -0.00001 -0.00002 -0.00003 2.11424 A3 2.06485 0.00000 0.00002 -0.00005 -0.00002 2.06482 A4 2.11342 -0.00004 -0.00001 0.00003 0.00002 2.11345 A5 2.11702 0.00008 -0.00001 -0.00001 -0.00002 2.11700 A6 2.02923 -0.00005 0.00001 -0.00010 -0.00008 2.02915 A7 2.11850 -0.00006 0.00002 -0.00015 -0.00013 2.11837 A8 1.65805 -0.00034 -0.00012 -0.00024 -0.00036 1.65769 A9 2.10601 0.00016 -0.00001 -0.00006 -0.00007 2.10594 A10 1.65331 0.00047 -0.00001 0.00058 0.00057 1.65388 A11 2.03782 -0.00007 0.00000 0.00018 0.00018 2.03800 A12 1.58991 -0.00027 0.00011 -0.00021 -0.00010 1.58981 A13 2.07068 -0.00012 0.00000 0.00007 0.00007 2.07075 A14 2.08011 0.00003 0.00001 0.00002 0.00003 2.08014 A15 2.12167 0.00008 0.00000 -0.00010 -0.00011 2.12156 A16 2.10022 -0.00114 0.00004 0.00043 0.00047 2.10069 A17 2.33368 0.00011 0.00016 0.00095 0.00110 2.33478 A18 2.02032 -0.00007 -0.00001 0.00005 0.00004 2.02036 A19 2.10355 0.00002 0.00002 -0.00008 -0.00006 2.10349 A20 2.15914 0.00005 -0.00001 0.00002 0.00001 2.15914 A21 2.02224 -0.00004 0.00002 0.00006 0.00008 2.02232 A22 2.11169 0.00004 0.00000 0.00002 0.00001 2.11170 A23 2.14903 0.00001 -0.00002 -0.00006 -0.00008 2.14895 A24 2.15295 0.00000 0.00000 -0.00002 -0.00003 2.15292 A25 2.15832 0.00000 0.00000 0.00002 0.00002 2.15834 A26 1.97189 0.00000 0.00001 0.00000 0.00001 1.97190 A27 2.15660 0.00000 0.00000 0.00000 0.00000 2.15660 A28 2.15364 0.00000 0.00000 0.00002 0.00002 2.15366 A29 1.97295 0.00000 0.00000 -0.00002 -0.00002 1.97293 D1 -3.02287 0.00002 0.00010 -0.00102 -0.00092 -3.02379 D2 0.35869 0.00008 0.00011 -0.00063 -0.00053 0.35816 D3 0.00088 -0.00007 0.00014 -0.00084 -0.00070 0.00018 D4 -2.90075 -0.00001 0.00015 -0.00045 -0.00030 -2.90105 D5 0.02109 -0.00004 -0.00008 0.00067 0.00059 0.02168 D6 3.00836 -0.00016 -0.00005 0.00057 0.00052 3.00888 D7 -3.00594 0.00004 -0.00012 0.00049 0.00037 -3.00557 D8 -0.01868 -0.00007 -0.00009 0.00039 0.00031 -0.01837 D9 -0.31632 -0.00010 -0.00009 0.00004 -0.00005 -0.31637 D10 2.80307 -0.00001 -0.00009 0.00061 0.00052 2.80359 D11 3.05423 -0.00005 -0.00008 0.00040 0.00032 3.05454 D12 -0.10957 0.00004 -0.00008 0.00097 0.00089 -0.10868 D13 2.93810 -0.00015 0.00001 0.00001 0.00001 2.93812 D14 -0.04533 -0.00003 -0.00002 0.00009 0.00007 -0.04526 D15 1.21647 -0.00049 0.00009 -0.00050 -0.00041 1.21605 D16 -1.76696 -0.00036 0.00006 -0.00042 -0.00036 -1.76732 D17 -0.42857 0.00001 0.00004 -0.00010 -0.00007 -0.42864 D18 2.87119 0.00014 0.00000 -0.00002 -0.00001 2.87117 D19 -1.08850 -0.00002 0.00020 0.00011 0.00032 -1.08818 D20 3.06324 0.00002 0.00020 0.00021 0.00042 3.06366 D21 1.02184 0.00008 0.00019 0.00001 0.00020 1.02204 D22 0.44462 -0.00004 -0.00002 -0.00048 -0.00050 0.44412 D23 -2.67748 -0.00011 -0.00020 0.00032 0.00013 -2.67736 D24 -2.91201 0.00012 0.00001 -0.00063 -0.00062 -2.91263 D25 0.24907 0.00005 -0.00017 0.00018 0.00001 0.24908 D26 -1.23908 0.00051 0.00005 -0.00007 -0.00001 -1.23909 D27 1.92200 0.00044 -0.00012 0.00074 0.00061 1.92262 D28 -1.91945 -0.00005 -0.00072 -0.00068 -0.00139 -1.92084 D29 -0.07288 0.00010 0.00003 0.00048 0.00051 -0.07237 D30 3.09144 0.00001 0.00004 -0.00011 -0.00008 3.09137 D31 3.04854 0.00017 0.00022 -0.00036 -0.00014 3.04840 D32 -0.07033 0.00008 0.00022 -0.00094 -0.00072 -0.07105 D33 3.11499 0.00002 0.00026 -0.00123 -0.00097 3.11402 D34 -0.02742 0.00003 0.00003 -0.00030 -0.00027 -0.02769 D35 -0.00551 -0.00005 0.00007 -0.00036 -0.00029 -0.00580 D36 3.13528 -0.00004 -0.00016 0.00056 0.00040 3.13568 D37 0.02272 -0.00004 -0.00006 0.00028 0.00022 0.02294 D38 -3.12719 -0.00005 0.00007 -0.00026 -0.00019 -3.12738 D39 3.14046 0.00006 -0.00006 0.00090 0.00084 3.14130 D40 -0.00946 0.00005 0.00007 0.00036 0.00043 -0.00903 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005169 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-2.600278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314267 0.433421 -0.049458 2 6 0 -1.557541 1.762868 -0.253652 3 6 0 -2.337154 -0.091590 -2.169980 4 6 0 -1.723678 -0.532512 -1.024483 5 1 0 -0.714561 0.093260 0.795114 6 1 0 -1.414475 -1.565935 -0.907665 7 1 0 -2.497834 -0.756411 -3.020479 8 1 0 -1.158041 2.518670 0.422794 9 8 0 -0.694020 0.757434 -2.931077 10 8 0 0.082143 3.237487 -2.506991 11 16 0 -0.050339 1.850923 -2.240412 12 6 0 -3.054016 1.208859 -2.192741 13 6 0 -2.597733 2.215837 -1.198054 14 6 0 -3.103280 3.457289 -1.126182 15 1 0 -2.774854 4.191414 -0.405167 16 1 0 -3.873274 3.829222 -1.785808 17 6 0 -4.060447 1.416641 -3.053969 18 1 0 -4.631204 2.333538 -3.096105 19 1 0 -4.384357 0.683247 -3.778248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366859 0.000000 3 C 2.412166 2.778331 0.000000 4 C 1.432242 2.427046 1.372199 0.000000 5 H 1.090257 2.144322 3.385079 2.172750 0.000000 6 H 2.178070 3.395457 2.149063 1.084996 2.478360 7 H 3.412256 3.858269 1.091399 2.152544 4.296598 8 H 2.143756 1.090145 3.863450 3.424072 2.493574 9 O 2.965370 2.987502 2.000000 2.521757 3.784978 10 O 3.981484 3.152872 4.129083 4.435281 4.628694 11 S 2.899501 2.495321 3.001306 3.155838 3.570014 12 C 2.867349 2.511260 1.485118 2.483345 3.955362 13 C 2.478621 1.476169 2.517293 2.889209 3.467621 14 C 3.674734 2.453911 3.777698 4.222814 4.551269 15 H 4.047512 2.720781 4.652986 4.878935 4.741345 16 H 4.592917 3.461205 4.228477 4.921900 5.531369 17 C 4.187518 3.771762 2.454778 3.657663 5.268940 18 H 4.888207 4.225235 3.464335 4.578162 5.958232 19 H 4.836500 4.645346 2.716236 4.017525 5.893312 6 7 8 9 10 6 H 0.000000 7 H 2.508581 0.000000 8 H 4.303473 4.937340 0.000000 9 O 3.164064 2.356579 3.816506 0.000000 10 O 5.279259 4.782381 3.261655 2.633047 0.000000 11 S 3.913056 3.660181 2.960668 1.444666 1.418159 12 C 3.469726 2.203808 3.485879 2.513664 3.748276 13 C 3.973189 3.487903 2.188965 2.958789 3.152589 14 C 5.304016 4.659419 2.657873 4.043685 3.478773 15 H 5.937189 5.603353 2.469348 4.743660 3.672884 16 H 5.993709 4.944115 3.737373 4.566747 4.063936 17 C 4.528084 2.676758 4.661149 3.432563 4.558038 18 H 5.508403 3.755632 4.947705 4.244144 4.835268 19 H 4.703112 2.491144 5.605947 3.787055 5.299986 11 12 13 14 15 11 S 0.000000 12 C 3.071904 0.000000 13 C 2.776489 1.487146 0.000000 14 C 3.625240 2.489058 1.342365 0.000000 15 H 4.033486 3.488408 2.136105 1.080124 0.000000 16 H 4.328413 2.775442 2.139034 1.079968 1.801077 17 C 4.114783 1.340817 2.494528 2.965936 4.045772 18 H 4.685024 2.137403 2.784144 2.734586 3.760171 19 H 4.744693 2.135394 3.492600 4.045975 5.125955 16 17 18 19 16 H 0.000000 17 C 2.731998 0.000000 18 H 2.128005 1.080852 0.000000 19 H 3.758747 1.080446 1.802696 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 0.064904 -1.325301 1.589428 2 6 0 0.137985 0.039171 1.555074 3 6 0 -1.027782 -1.332747 -0.561043 4 6 0 -0.545813 -2.041995 0.510219 5 1 0 0.560160 -1.896797 2.374779 6 1 0 -0.485316 -3.125169 0.493197 7 1 0 -1.328290 -1.831720 -1.484013 8 1 0 0.693819 0.592409 2.312301 9 8 0 0.775599 -0.798281 -1.240868 10 8 0 2.099449 1.363300 -0.528179 11 16 0 1.646913 0.022709 -0.432259 12 6 0 -1.424164 0.090557 -0.410500 13 6 0 -0.758578 0.833601 0.692444 14 6 0 -0.964094 2.139447 0.925837 15 1 0 -0.482917 2.682644 1.725883 16 1 0 -1.619741 2.757968 0.330951 17 6 0 -2.345521 0.630257 -1.221435 18 1 0 -2.688251 1.652091 -1.140011 19 1 0 -2.822098 0.087129 -2.024709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2855085 1.0698682 0.9210158 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 348.0223571255 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000233 -0.000041 -0.000061 Ang= 0.03 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) = 0.742691424296E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0002 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 -0.000019800 0.000047797 0.000007688 2 6 -0.002373633 -0.000198247 0.003111371 3 6 -0.011069283 -0.005756572 0.005127211 4 6 -0.000007078 -0.000017536 -0.000032585 5 1 0.000026767 -0.000001070 -0.000002125 6 1 -0.000016309 0.000001987 0.000008661 7 1 -0.000023751 -0.000008034 0.000013721 8 1 0.000000189 0.000007665 0.000004044 9 8 0.011109790 0.005784255 -0.005099079 10 8 0.000017192 0.000041487 -0.000000184 11 16 0.002318785 0.000083548 -0.003139604 12 6 0.000013258 0.000015199 0.000011515 13 6 0.000011203 0.000008622 -0.000006891 14 6 0.000008563 0.000007086 -0.000021665 15 1 -0.000002438 0.000000625 0.000005803 16 1 -0.000000465 -0.000001621 0.000002789 17 6 -0.000011271 -0.000026745 0.000023694 18 1 0.000004349 0.000000367 -0.000002543 19 1 0.000013931 0.000011187 -0.000011822 ------------------------------------------------------------------- Cartesian Forces: Max 0.011109790 RMS 0.002633947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013152299 RMS 0.001479112 Search for a local minimum. Step number 13 out of a maximum of 99 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 5 7 6 8 9 10 11 12 13 DE= -3.03D-07 DEPred=-2.60D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.53D-03 DXMaxT set to 7.14D-01 ITU= 0 0 1 1 1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00823 0.01123 0.01372 0.01419 0.01657 Eigenvalues --- 0.01749 0.01894 0.02403 0.02609 0.02667 Eigenvalues --- 0.02935 0.02975 0.03079 0.03530 0.03757 Eigenvalues --- 0.06671 0.11108 0.12104 0.15384 0.15747 Eigenvalues --- 0.15827 0.15998 0.16002 0.16005 0.16025 Eigenvalues --- 0.19210 0.21301 0.22405 0.24735 0.24959 Eigenvalues --- 0.25196 0.29863 0.32380 0.32977 0.33893 Eigenvalues --- 0.34731 0.35473 0.35746 0.35784 0.35886 Eigenvalues --- 0.35927 0.36005 0.37512 0.40363 0.51788 Eigenvalues --- 0.58366 0.59695 0.64965 0.854631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.20298953D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22497 -0.13621 -0.11834 0.00127 0.02831 Iteration 1 RMS(Cart)= 0.00052213 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58299 -0.00003 -0.00002 -0.00006 -0.00008 2.58291 R2 2.70655 -0.00005 -0.00002 0.00001 -0.00001 2.70653 R3 2.06029 0.00001 0.00003 0.00004 0.00007 2.06035 R4 2.06008 0.00001 -0.00001 0.00000 -0.00001 2.06007 R5 4.71547 0.00435 0.00000 0.00000 0.00000 4.71547 R6 2.78956 -0.00004 0.00003 -0.00001 0.00002 2.78957 R7 2.59308 -0.00009 0.00012 -0.00008 0.00004 2.59312 R8 2.06245 0.00000 -0.00001 -0.00004 -0.00006 2.06239 R9 3.77945 0.01315 0.00000 0.00000 0.00000 3.77945 R10 2.80647 -0.00006 0.00008 -0.00009 -0.00001 2.80646 R11 2.05035 -0.00001 0.00007 -0.00001 0.00006 2.05041 R12 2.73002 0.00000 0.00001 -0.00019 -0.00018 2.72984 R13 2.67993 0.00004 0.00005 -0.00003 0.00002 2.67995 R14 2.81030 -0.00010 -0.00003 0.00000 -0.00003 2.81027 R15 2.53378 -0.00001 0.00003 -0.00005 -0.00001 2.53376 R16 2.53670 0.00000 -0.00003 0.00005 0.00002 2.53673 R17 2.04114 0.00000 0.00001 0.00001 0.00002 2.04116 R18 2.04084 0.00000 -0.00001 0.00000 0.00000 2.04084 R19 2.04251 0.00000 0.00001 -0.00001 0.00000 2.04251 R20 2.04175 0.00000 -0.00001 -0.00002 -0.00003 2.04172 A1 2.09831 -0.00003 0.00004 0.00000 0.00004 2.09835 A2 2.11424 0.00000 0.00000 -0.00002 -0.00002 2.11422 A3 2.06482 0.00001 -0.00004 -0.00001 -0.00005 2.06477 A4 2.11345 -0.00004 0.00002 0.00002 0.00004 2.11349 A5 2.11700 0.00008 0.00004 0.00006 0.00010 2.11710 A6 2.02915 -0.00004 -0.00005 -0.00001 -0.00007 2.02908 A7 2.11837 -0.00006 -0.00004 -0.00002 -0.00005 2.11831 A8 1.65769 -0.00028 -0.00002 0.00004 0.00002 1.65771 A9 2.10594 0.00017 -0.00003 -0.00004 -0.00007 2.10587 A10 1.65388 0.00045 0.00021 0.00042 0.00063 1.65451 A11 2.03800 -0.00008 0.00006 -0.00001 0.00005 2.03805 A12 1.58981 -0.00030 -0.00014 -0.00018 -0.00031 1.58950 A13 2.07075 -0.00012 0.00001 0.00002 0.00003 2.07078 A14 2.08014 0.00003 0.00002 0.00001 0.00003 2.08017 A15 2.12156 0.00007 0.00001 -0.00003 -0.00001 2.12155 A16 2.10069 -0.00118 0.00009 0.00023 0.00032 2.10101 A17 2.33478 0.00004 0.00018 0.00045 0.00063 2.33542 A18 2.02036 -0.00006 0.00002 0.00004 0.00006 2.02042 A19 2.10349 0.00002 -0.00002 -0.00009 -0.00011 2.10338 A20 2.15914 0.00005 0.00000 0.00005 0.00005 2.15919 A21 2.02232 -0.00005 0.00003 -0.00004 -0.00001 2.02231 A22 2.11170 0.00003 0.00002 0.00004 0.00006 2.11176 A23 2.14895 0.00002 -0.00005 0.00001 -0.00004 2.14891 A24 2.15292 0.00000 -0.00001 0.00000 -0.00001 2.15291 A25 2.15834 0.00000 0.00000 0.00001 0.00001 2.15835 A26 1.97190 0.00000 0.00001 -0.00001 0.00000 1.97190 A27 2.15660 0.00000 0.00000 -0.00001 -0.00001 2.15659 A28 2.15366 0.00000 0.00002 0.00000 0.00002 2.15368 A29 1.97293 0.00000 -0.00001 0.00000 -0.00001 1.97292 D1 -3.02379 0.00004 -0.00025 0.00005 -0.00021 -3.02400 D2 0.35816 0.00008 -0.00030 -0.00030 -0.00060 0.35756 D3 0.00018 -0.00006 -0.00029 -0.00027 -0.00056 -0.00038 D4 -2.90105 -0.00002 -0.00034 -0.00062 -0.00096 -2.90201 D5 0.02168 -0.00006 0.00015 0.00011 0.00025 0.02194 D6 3.00888 -0.00017 0.00043 0.00015 0.00058 3.00946 D7 -3.00557 0.00004 0.00018 0.00041 0.00060 -3.00497 D8 -0.01837 -0.00007 0.00047 0.00046 0.00092 -0.01745 D9 -0.31637 -0.00009 0.00026 0.00046 0.00071 -0.31566 D10 2.80359 -0.00001 0.00046 0.00054 0.00100 2.80459 D11 3.05454 -0.00005 0.00020 0.00012 0.00032 3.05487 D12 -0.10868 0.00003 0.00040 0.00020 0.00061 -0.10807 D13 2.93812 -0.00014 0.00011 0.00027 0.00038 2.93850 D14 -0.04526 -0.00003 -0.00018 0.00022 0.00004 -0.04522 D15 1.21605 -0.00049 -0.00012 -0.00025 -0.00037 1.21569 D16 -1.76732 -0.00037 -0.00041 -0.00030 -0.00071 -1.76803 D17 -0.42864 0.00002 0.00005 -0.00006 -0.00001 -0.42864 D18 2.87117 0.00014 -0.00024 -0.00011 -0.00035 2.87083 D19 -1.08818 -0.00003 0.00044 -0.00006 0.00038 -1.08781 D20 3.06366 0.00000 0.00045 -0.00012 0.00033 3.06399 D21 1.02204 0.00009 0.00039 -0.00012 0.00027 1.02232 D22 0.44412 -0.00002 -0.00008 0.00023 0.00014 0.44426 D23 -2.67736 -0.00010 -0.00010 0.00013 0.00003 -2.67733 D24 -2.91263 0.00014 -0.00015 -0.00009 -0.00024 -2.91287 D25 0.24908 0.00005 -0.00016 -0.00019 -0.00035 0.24873 D26 -1.23909 0.00048 0.00003 0.00028 0.00031 -1.23878 D27 1.92262 0.00040 0.00001 0.00019 0.00020 1.92281 D28 -1.92084 -0.00001 -0.00025 -0.00044 -0.00070 -1.92153 D29 -0.07237 0.00008 -0.00008 -0.00040 -0.00048 -0.07285 D30 3.09137 0.00000 -0.00028 -0.00049 -0.00078 3.09059 D31 3.04840 0.00016 -0.00006 -0.00031 -0.00037 3.04803 D32 -0.07105 0.00008 -0.00027 -0.00039 -0.00066 -0.07172 D33 3.11402 0.00005 -0.00029 0.00026 -0.00003 3.11399 D34 -0.02769 0.00003 -0.00005 -0.00059 -0.00064 -0.02833 D35 -0.00580 -0.00004 -0.00030 0.00015 -0.00015 -0.00595 D36 3.13568 -0.00006 -0.00007 -0.00069 -0.00076 3.13492 D37 0.02294 -0.00005 -0.00004 -0.00009 -0.00013 0.02281 D38 -3.12738 -0.00004 0.00000 0.00004 0.00004 -3.12734 D39 3.14130 0.00004 0.00018 0.00000 0.00018 3.14148 D40 -0.00903 0.00004 0.00022 0.00013 0.00035 -0.00868 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001831 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-1.040272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314185 0.433292 -0.049551 2 6 0 -1.557797 1.762680 -0.253451 3 6 0 -2.337237 -0.091693 -2.170037 4 6 0 -1.723616 -0.532608 -1.024589 5 1 0 -0.713885 0.093155 0.794655 6 1 0 -1.414595 -1.566113 -0.907715 7 1 0 -2.498222 -0.756621 -3.020357 8 1 0 -1.158466 2.518473 0.423096 9 8 0 -0.694433 0.758130 -2.930954 10 8 0 0.082682 3.238032 -2.506023 11 16 0 -0.050650 1.851389 -2.240222 12 6 0 -3.054188 1.208703 -2.192596 13 6 0 -2.597797 2.215736 -1.198035 14 6 0 -3.102890 3.457415 -1.126676 15 1 0 -2.774286 4.191668 -0.405855 16 1 0 -3.872748 3.829371 -1.786443 17 6 0 -4.060733 1.416346 -3.053712 18 1 0 -4.631635 2.333156 -3.095758 19 1 0 -4.384252 0.683148 -3.778342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366819 0.000000 3 C 2.412200 2.778404 0.000000 4 C 1.432235 2.427035 1.372220 0.000000 5 H 1.090292 2.144301 3.385091 2.172737 0.000000 6 H 2.178107 3.395502 2.149102 1.085028 2.478352 7 H 3.412261 3.858373 1.091370 2.152507 4.296544 8 H 2.143741 1.090140 3.863523 3.424074 2.493567 9 O 2.965147 2.987230 2.000000 2.521795 3.784538 10 O 3.981464 3.153080 4.129886 4.435660 4.628092 11 S 2.899407 2.495321 3.001495 3.155950 3.569558 12 C 2.867319 2.511247 1.485112 2.483310 3.955393 13 C 2.478666 1.476177 2.517322 2.889234 3.467750 14 C 3.674913 2.453968 3.777698 4.222926 4.551604 15 H 4.047745 2.720855 4.653013 4.879091 4.741759 16 H 4.593081 3.461253 4.228438 4.921997 5.531708 17 C 4.187470 3.771750 2.454690 3.657578 5.268980 18 H 4.888183 4.225237 3.464263 4.578092 5.958329 19 H 4.836489 4.645331 2.716118 4.017488 5.893386 6 7 8 9 10 6 H 0.000000 7 H 2.508542 0.000000 8 H 4.303546 4.937465 0.000000 9 O 3.164527 2.357142 3.816253 0.000000 10 O 5.279794 4.783602 3.261587 2.633322 0.000000 11 S 3.913469 3.660728 2.960663 1.444569 1.418170 12 C 3.469696 2.203811 3.485844 2.513291 3.749181 13 C 3.973240 3.487933 2.188925 2.958110 3.152917 14 C 5.304161 4.659372 2.657854 4.042552 3.478303 15 H 5.937396 5.603337 2.469335 4.742477 3.671837 16 H 5.993824 4.944005 3.737358 4.565535 4.063607 17 C 4.527959 2.676628 4.661120 3.432243 4.559209 18 H 5.508283 3.755510 4.947685 4.243752 4.836462 19 H 4.703036 2.490901 5.605908 3.786616 5.300917 11 12 13 14 15 11 S 0.000000 12 C 3.071897 0.000000 13 C 2.776124 1.487131 0.000000 14 C 3.624290 2.489029 1.342378 0.000000 15 H 4.032369 3.488391 2.136119 1.080134 0.000000 16 H 4.327443 2.775410 2.139051 1.079966 1.801083 17 C 4.114826 1.340809 2.494542 2.965956 4.045801 18 H 4.685026 2.137390 2.784176 2.734649 3.760238 19 H 4.744545 2.135385 3.492597 4.045959 5.125951 16 17 18 19 16 H 0.000000 17 C 2.732032 0.000000 18 H 2.128115 1.080851 0.000000 19 H 3.758726 1.080432 1.802678 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 0.063896 -1.325874 1.588969 2 6 0 0.138428 0.038490 1.555075 3 6 0 -1.029858 -1.331492 -0.561003 4 6 0 -0.548237 -2.041558 0.509901 5 1 0 0.559311 -1.898211 2.373654 6 1 0 -0.489380 -3.124853 0.492743 7 1 0 -1.331738 -1.829983 -1.483750 8 1 0 0.695147 0.590896 2.312252 9 8 0 0.773809 -0.798494 -1.241224 10 8 0 2.101707 1.360751 -0.527970 11 16 0 1.646596 0.020964 -0.432825 12 6 0 -1.424388 0.092259 -0.409887 13 6 0 -0.757233 0.834299 0.692765 14 6 0 -0.960418 2.140560 0.925950 15 1 0 -0.477978 2.683105 1.725692 16 1 0 -1.615354 2.760047 0.331290 17 6 0 -2.345512 0.633179 -1.220259 18 1 0 -2.687015 1.655394 -1.138459 19 1 0 -2.822720 0.090945 -2.023745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2856753 1.0698690 0.9209569 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 348.0241174266 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000175 0.000639 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) = 0.742679712107E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0002 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 0.000014949 0.000025928 0.000019001 2 6 -0.002377042 -0.000158443 0.003096565 3 6 -0.011066789 -0.005768731 0.005194214 4 6 -0.000027060 -0.000040523 -0.000057344 5 1 -0.000001687 0.000000632 0.000001103 6 1 -0.000009122 0.000021946 0.000001457 7 1 -0.000009906 -0.000003674 -0.000004013 8 1 0.000003715 0.000008185 0.000010520 9 8 0.011102715 0.005757154 -0.005144198 10 8 0.000002574 -0.000006314 -0.000001896 11 16 0.002361017 0.000148934 -0.003117099 12 6 0.000007545 0.000005641 0.000002032 13 6 -0.000003985 0.000018265 0.000005280 14 6 0.000005824 -0.000008477 -0.000003166 15 1 -0.000002929 -0.000001831 0.000002402 16 1 0.000003991 -0.000000270 -0.000001969 17 6 0.000002326 0.000006466 -0.000005725 18 1 -0.000002854 -0.000002756 0.000002969 19 1 -0.000003284 -0.000002133 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.011102715 RMS 0.002636436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013162575 RMS 0.001480543 Search for a local minimum. Step number 14 out of a maximum of 99 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 5 7 6 8 9 10 11 12 13 14 DE= -1.17D-07 DEPred=-1.04D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.31D-03 DXMaxT set to 7.14D-01 ITU= 0 0 0 1 1 1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00751 0.01101 0.01370 0.01428 0.01659 Eigenvalues --- 0.01745 0.01902 0.02402 0.02513 0.02670 Eigenvalues --- 0.02921 0.02986 0.03144 0.03686 0.03787 Eigenvalues --- 0.06688 0.11105 0.12095 0.15373 0.15736 Eigenvalues --- 0.15830 0.15999 0.16002 0.16006 0.16025 Eigenvalues --- 0.19186 0.20184 0.22029 0.24624 0.25020 Eigenvalues --- 0.25202 0.30007 0.32599 0.32980 0.33880 Eigenvalues --- 0.34745 0.35572 0.35749 0.35866 0.35908 Eigenvalues --- 0.35955 0.36100 0.37180 0.40493 0.53022 Eigenvalues --- 0.58530 0.59586 0.64563 0.864931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.18007006D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09585 -0.05644 -0.08273 0.01495 0.02837 Iteration 1 RMS(Cart)= 0.00019056 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58291 0.00000 -0.00002 0.00000 -0.00002 2.58289 R2 2.70653 -0.00004 0.00001 0.00005 0.00006 2.70659 R3 2.06035 0.00000 0.00002 -0.00001 0.00001 2.06036 R4 2.06007 0.00001 0.00001 0.00003 0.00004 2.06011 R5 4.71547 0.00436 0.00000 0.00000 0.00000 4.71547 R6 2.78957 -0.00005 0.00000 -0.00002 -0.00002 2.78955 R7 2.59312 -0.00011 -0.00001 -0.00007 -0.00008 2.59304 R8 2.06239 0.00001 0.00000 0.00002 0.00002 2.06241 R9 3.77945 0.01316 0.00000 0.00000 0.00000 3.77945 R10 2.80646 -0.00004 0.00001 0.00003 0.00005 2.80650 R11 2.05041 -0.00002 0.00000 -0.00005 -0.00005 2.05036 R12 2.72984 0.00004 0.00001 -0.00002 -0.00001 2.72983 R13 2.67995 -0.00001 0.00005 -0.00005 0.00001 2.67996 R14 2.81027 -0.00009 -0.00001 -0.00001 -0.00001 2.81026 R15 2.53376 0.00000 0.00000 0.00001 0.00001 2.53377 R16 2.53673 -0.00001 0.00000 -0.00003 -0.00002 2.53670 R17 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R18 2.04084 0.00000 0.00000 -0.00001 -0.00001 2.04083 R19 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R20 2.04172 0.00000 0.00000 0.00001 0.00000 2.04172 A1 2.09835 -0.00003 0.00001 0.00000 0.00001 2.09836 A2 2.11422 0.00000 0.00000 0.00000 0.00000 2.11422 A3 2.06477 0.00001 -0.00002 0.00001 -0.00001 2.06476 A4 2.11349 -0.00004 0.00000 -0.00003 -0.00003 2.11346 A5 2.11710 0.00007 0.00003 0.00003 0.00006 2.11716 A6 2.02908 -0.00004 -0.00003 -0.00001 -0.00003 2.02905 A7 2.11831 -0.00006 -0.00002 0.00002 0.00001 2.11832 A8 1.65771 -0.00029 0.00006 0.00004 0.00010 1.65781 A9 2.10587 0.00017 0.00000 0.00002 0.00002 2.10590 A10 1.65451 0.00043 0.00009 0.00008 0.00016 1.65467 A11 2.03805 -0.00009 0.00000 -0.00005 -0.00005 2.03800 A12 1.58950 -0.00028 -0.00009 -0.00006 -0.00015 1.58934 A13 2.07078 -0.00012 -0.00001 -0.00002 -0.00003 2.07075 A14 2.08017 0.00002 0.00000 0.00000 0.00000 2.08017 A15 2.12155 0.00008 0.00002 0.00004 0.00006 2.12161 A16 2.10101 -0.00120 0.00000 0.00005 0.00005 2.10107 A17 2.33542 0.00000 -0.00009 0.00014 0.00005 2.33546 A18 2.02042 -0.00007 0.00002 0.00000 0.00002 2.02044 A19 2.10338 0.00003 -0.00003 0.00002 -0.00001 2.10337 A20 2.15919 0.00004 0.00001 -0.00002 -0.00001 2.15919 A21 2.02231 -0.00005 -0.00001 -0.00002 -0.00004 2.02227 A22 2.11176 0.00003 0.00002 0.00001 0.00003 2.11179 A23 2.14891 0.00002 0.00000 0.00001 0.00001 2.14892 A24 2.15291 0.00000 0.00000 0.00000 0.00000 2.15291 A25 2.15835 0.00000 0.00000 -0.00001 -0.00001 2.15834 A26 1.97190 0.00000 0.00000 0.00001 0.00001 1.97191 A27 2.15659 0.00000 0.00000 0.00000 0.00000 2.15659 A28 2.15368 0.00000 0.00001 0.00000 0.00001 2.15369 A29 1.97292 0.00000 0.00000 -0.00001 -0.00001 1.97291 D1 -3.02400 0.00004 -0.00015 0.00000 -0.00015 -3.02414 D2 0.35756 0.00009 -0.00018 0.00002 -0.00015 0.35741 D3 -0.00038 -0.00005 -0.00018 0.00007 -0.00011 -0.00049 D4 -2.90201 0.00000 -0.00021 0.00009 -0.00012 -2.90213 D5 0.02194 -0.00006 0.00015 -0.00009 0.00005 0.02199 D6 3.00946 -0.00017 0.00019 0.00004 0.00023 3.00969 D7 -3.00497 0.00003 0.00018 -0.00016 0.00002 -3.00496 D8 -0.01745 -0.00008 0.00022 -0.00003 0.00019 -0.01726 D9 -0.31566 -0.00010 0.00011 0.00010 0.00020 -0.31545 D10 2.80459 -0.00002 0.00021 0.00007 0.00028 2.80487 D11 3.05487 -0.00005 0.00007 0.00012 0.00020 3.05506 D12 -0.10807 0.00003 0.00018 0.00010 0.00027 -0.10779 D13 2.93850 -0.00015 0.00003 0.00012 0.00015 2.93865 D14 -0.04522 -0.00003 -0.00001 -0.00001 -0.00002 -0.04524 D15 1.21569 -0.00047 -0.00011 0.00000 -0.00011 1.21558 D16 -1.76803 -0.00035 -0.00015 -0.00013 -0.00028 -1.76831 D17 -0.42864 0.00001 -0.00004 0.00005 0.00001 -0.42864 D18 2.87083 0.00013 -0.00009 -0.00008 -0.00016 2.87067 D19 -1.08781 -0.00003 0.00006 0.00001 0.00007 -1.08774 D20 3.06399 0.00000 0.00005 -0.00003 0.00002 3.06401 D21 1.02232 0.00009 0.00006 0.00002 0.00008 1.02240 D22 0.44426 -0.00001 -0.00002 0.00008 0.00006 0.44432 D23 -2.67733 -0.00009 0.00006 0.00009 0.00015 -2.67718 D24 -2.91287 0.00014 -0.00009 0.00002 -0.00007 -2.91294 D25 0.24873 0.00006 -0.00002 0.00004 0.00002 0.24875 D26 -1.23878 0.00048 -0.00004 0.00007 0.00003 -1.23875 D27 1.92281 0.00040 0.00004 0.00009 0.00012 1.92294 D28 -1.92153 -0.00001 -0.00020 -0.00024 -0.00043 -1.92197 D29 -0.07285 0.00008 -0.00001 -0.00013 -0.00014 -0.07299 D30 3.09059 0.00000 -0.00011 -0.00011 -0.00022 3.09037 D31 3.04803 0.00017 -0.00009 -0.00015 -0.00024 3.04779 D32 -0.07172 0.00009 -0.00019 -0.00013 -0.00032 -0.07204 D33 3.11399 0.00004 -0.00014 -0.00009 -0.00023 3.11376 D34 -0.02833 0.00005 -0.00014 0.00007 -0.00006 -0.02839 D35 -0.00595 -0.00005 -0.00006 -0.00007 -0.00013 -0.00608 D36 3.13492 -0.00004 -0.00006 0.00009 0.00004 3.13496 D37 0.02281 -0.00004 -0.00003 -0.00014 -0.00017 0.02264 D38 -3.12734 -0.00004 -0.00008 -0.00005 -0.00012 -3.12747 D39 3.14148 0.00004 0.00008 -0.00017 -0.00009 3.14139 D40 -0.00868 0.00004 0.00003 -0.00008 -0.00004 -0.00872 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000661 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-1.518971D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3668 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4322 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,11) 2.4953 -DE/DX = 0.0044 ! ! R6 R(2,13) 1.4762 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3722 -DE/DX = -0.0001 ! ! R8 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R9 R(3,9) 2.0 -DE/DX = 0.0132 ! ! R10 R(3,12) 1.4851 -DE/DX = 0.0 ! ! R11 R(4,6) 1.085 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4446 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4182 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4871 -DE/DX = -0.0001 ! ! R15 R(12,17) 1.3408 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3424 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0801 -DE/DX = 0.0 ! ! R18 R(14,16) 1.08 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0809 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.2267 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1356 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3026 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.094 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.3009 -DE/DX = 0.0001 ! ! A6 A(8,2,13) 116.2578 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.3705 -DE/DX = -0.0001 ! ! A8 A(4,3,9) 94.9798 -DE/DX = -0.0003 ! ! A9 A(4,3,12) 120.6577 -DE/DX = 0.0002 ! ! A10 A(7,3,9) 94.7965 -DE/DX = 0.0004 ! ! A11 A(7,3,12) 116.7716 -DE/DX = -0.0001 ! ! A12 A(9,3,12) 91.0714 -DE/DX = -0.0003 ! ! A13 A(1,4,3) 118.6471 -DE/DX = -0.0001 ! ! A14 A(1,4,6) 119.1849 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.5558 -DE/DX = 0.0001 ! ! A16 A(3,9,11) 120.3792 -DE/DX = -0.0012 ! ! A17 A(9,11,10) 133.8095 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.7615 -DE/DX = -0.0001 ! ! A19 A(3,12,17) 120.515 -DE/DX = 0.0 ! ! A20 A(13,12,17) 123.7128 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.8696 -DE/DX = 0.0 ! ! A22 A(2,13,14) 120.9949 -DE/DX = 0.0 ! ! A23 A(12,13,14) 123.1235 -DE/DX = 0.0 ! ! A24 A(13,14,15) 123.3527 -DE/DX = 0.0 ! ! A25 A(13,14,16) 123.6643 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.9814 -DE/DX = 0.0 ! ! A27 A(12,17,18) 123.5635 -DE/DX = 0.0 ! ! A28 A(12,17,19) 123.3966 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0398 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -173.2622 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 20.4866 -DE/DX = 0.0001 ! ! D3 D(5,1,2,8) -0.0219 -DE/DX = -0.0001 ! ! D4 D(5,1,2,13) -166.2731 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.257 -DE/DX = -0.0001 ! ! D6 D(2,1,4,6) 172.4296 -DE/DX = -0.0002 ! ! D7 D(5,1,4,3) -172.1724 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.9997 -DE/DX = -0.0001 ! ! D9 D(1,2,13,12) -18.0858 -DE/DX = -0.0001 ! ! D10 D(1,2,13,14) 160.6914 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) 175.0309 -DE/DX = 0.0 ! ! D12 D(8,2,13,14) -6.1919 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 168.3634 -DE/DX = -0.0001 ! ! D14 D(7,3,4,6) -2.5907 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 69.6537 -DE/DX = -0.0005 ! ! D16 D(9,3,4,6) -101.3005 -DE/DX = -0.0004 ! ! D17 D(12,3,4,1) -24.5595 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) 164.4864 -DE/DX = 0.0001 ! ! D19 D(4,3,9,11) -62.3267 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) 175.5536 -DE/DX = 0.0 ! ! D21 D(12,3,9,11) 58.5744 -DE/DX = 0.0001 ! ! D22 D(4,3,12,13) 25.4544 -DE/DX = 0.0 ! ! D23 D(4,3,12,17) -153.3996 -DE/DX = -0.0001 ! ! D24 D(7,3,12,13) -166.895 -DE/DX = 0.0001 ! ! D25 D(7,3,12,17) 14.251 -DE/DX = 0.0001 ! ! D26 D(9,3,12,13) -70.9769 -DE/DX = 0.0005 ! ! D27 D(9,3,12,17) 110.1691 -DE/DX = 0.0004 ! ! D28 D(3,9,11,10) -110.0958 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) -4.1738 -DE/DX = 0.0001 ! ! D30 D(3,12,13,14) 177.0778 -DE/DX = 0.0 ! ! D31 D(17,12,13,2) 174.6393 -DE/DX = 0.0002 ! ! D32 D(17,12,13,14) -4.1091 -DE/DX = 0.0001 ! ! D33 D(3,12,17,18) 178.4184 -DE/DX = 0.0 ! ! D34 D(3,12,17,19) -1.6231 -DE/DX = 0.0 ! ! D35 D(13,12,17,18) -0.3408 -DE/DX = 0.0 ! ! D36 D(13,12,17,19) 179.6177 -DE/DX = 0.0 ! ! D37 D(2,13,14,15) 1.3072 -DE/DX = 0.0 ! ! D38 D(2,13,14,16) -179.1835 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 179.9934 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -0.4972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314185 0.433292 -0.049551 2 6 0 -1.557797 1.762680 -0.253451 3 6 0 -2.337237 -0.091693 -2.170037 4 6 0 -1.723616 -0.532608 -1.024589 5 1 0 -0.713885 0.093155 0.794655 6 1 0 -1.414595 -1.566113 -0.907715 7 1 0 -2.498222 -0.756621 -3.020357 8 1 0 -1.158466 2.518473 0.423096 9 8 0 -0.694433 0.758130 -2.930954 10 8 0 0.082682 3.238032 -2.506023 11 16 0 -0.050650 1.851389 -2.240222 12 6 0 -3.054188 1.208703 -2.192596 13 6 0 -2.597797 2.215736 -1.198035 14 6 0 -3.102890 3.457415 -1.126676 15 1 0 -2.774286 4.191668 -0.405855 16 1 0 -3.872748 3.829371 -1.786443 17 6 0 -4.060733 1.416346 -3.053712 18 1 0 -4.631635 2.333156 -3.095758 19 1 0 -4.384252 0.683148 -3.778342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366819 0.000000 3 C 2.412200 2.778404 0.000000 4 C 1.432235 2.427035 1.372220 0.000000 5 H 1.090292 2.144301 3.385091 2.172737 0.000000 6 H 2.178107 3.395502 2.149102 1.085028 2.478352 7 H 3.412261 3.858373 1.091370 2.152507 4.296544 8 H 2.143741 1.090140 3.863523 3.424074 2.493567 9 O 2.965147 2.987230 2.000000 2.521795 3.784538 10 O 3.981464 3.153080 4.129886 4.435660 4.628092 11 S 2.899407 2.495321 3.001495 3.155950 3.569558 12 C 2.867319 2.511247 1.485112 2.483310 3.955393 13 C 2.478666 1.476177 2.517322 2.889234 3.467750 14 C 3.674913 2.453968 3.777698 4.222926 4.551604 15 H 4.047745 2.720855 4.653013 4.879091 4.741759 16 H 4.593081 3.461253 4.228438 4.921997 5.531708 17 C 4.187470 3.771750 2.454690 3.657578 5.268980 18 H 4.888183 4.225237 3.464263 4.578092 5.958329 19 H 4.836489 4.645331 2.716118 4.017488 5.893386 6 7 8 9 10 6 H 0.000000 7 H 2.508542 0.000000 8 H 4.303546 4.937465 0.000000 9 O 3.164527 2.357142 3.816253 0.000000 10 O 5.279794 4.783602 3.261587 2.633322 0.000000 11 S 3.913469 3.660728 2.960663 1.444569 1.418170 12 C 3.469696 2.203811 3.485844 2.513291 3.749181 13 C 3.973240 3.487933 2.188925 2.958110 3.152917 14 C 5.304161 4.659372 2.657854 4.042552 3.478303 15 H 5.937396 5.603337 2.469335 4.742477 3.671837 16 H 5.993824 4.944005 3.737358 4.565535 4.063607 17 C 4.527959 2.676628 4.661120 3.432243 4.559209 18 H 5.508283 3.755510 4.947685 4.243752 4.836462 19 H 4.703036 2.490901 5.605908 3.786616 5.300917 11 12 13 14 15 11 S 0.000000 12 C 3.071897 0.000000 13 C 2.776124 1.487131 0.000000 14 C 3.624290 2.489029 1.342378 0.000000 15 H 4.032369 3.488391 2.136119 1.080134 0.000000 16 H 4.327443 2.775410 2.139051 1.079966 1.801083 17 C 4.114826 1.340809 2.494542 2.965956 4.045801 18 H 4.685026 2.137390 2.784176 2.734649 3.760238 19 H 4.744545 2.135385 3.492597 4.045959 5.125951 16 17 18 19 16 H 0.000000 17 C 2.732032 0.000000 18 H 2.128115 1.080851 0.000000 19 H 3.758726 1.080432 1.802678 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 0.063896 -1.325874 1.588969 2 6 0 0.138428 0.038490 1.555075 3 6 0 -1.029858 -1.331492 -0.561003 4 6 0 -0.548237 -2.041558 0.509901 5 1 0 0.559311 -1.898211 2.373654 6 1 0 -0.489380 -3.124853 0.492743 7 1 0 -1.331738 -1.829983 -1.483750 8 1 0 0.695147 0.590896 2.312252 9 8 0 0.773809 -0.798494 -1.241224 10 8 0 2.101707 1.360751 -0.527970 11 16 0 1.646596 0.020964 -0.432825 12 6 0 -1.424388 0.092259 -0.409887 13 6 0 -0.757233 0.834299 0.692765 14 6 0 -0.960418 2.140560 0.925950 15 1 0 -0.477978 2.683105 1.725692 16 1 0 -1.615354 2.760047 0.331290 17 6 0 -2.345512 0.633179 -1.220259 18 1 0 -2.687015 1.655394 -1.138459 19 1 0 -2.822720 0.090945 -2.023745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2856753 1.0698690 0.9209569 ********************************************************************** 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 -- -1.17498 -1.11000 -1.08186 -1.01279 -0.98947 Alpha occ. eigenvalues -- -0.89991 -0.84246 -0.76944 -0.74333 -0.71689 Alpha occ. eigenvalues -- -0.63069 -0.60516 -0.59770 -0.58124 -0.54583 Alpha occ. eigenvalues -- -0.53974 -0.52485 -0.52227 -0.50843 -0.48867 Alpha occ. eigenvalues -- -0.47550 -0.45186 -0.44249 -0.43439 -0.42658 Alpha occ. eigenvalues -- -0.40042 -0.37275 -0.34825 -0.31064 Alpha virt. eigenvalues -- -0.02821 -0.01559 0.02019 0.03206 0.04453 Alpha virt. eigenvalues -- 0.08852 0.10658 0.13848 0.14001 0.15404 Alpha virt. eigenvalues -- 0.16763 0.18156 0.19313 0.19854 0.20939 Alpha virt. eigenvalues -- 0.21408 0.21541 0.21717 0.22149 0.22535 Alpha virt. eigenvalues -- 0.22785 0.22974 0.23887 0.28824 0.29761 Alpha virt. eigenvalues -- 0.30195 0.31068 0.33867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.037689 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.295891 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942136 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.304150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861898 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838278 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836862 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.596162 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.593111 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.844792 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996874 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.947226 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.351690 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840050 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840804 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.334795 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840485 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.842692 Mulliken charges: 1 1 C -0.037689 2 C -0.295891 3 C 0.057864 4 C -0.304150 5 H 0.138102 6 H 0.161722 7 H 0.145586 8 H 0.163138 9 O -0.596162 10 O -0.593111 11 S 1.155208 12 C 0.003126 13 C 0.052774 14 C -0.351690 15 H 0.159950 16 H 0.159196 17 C -0.334795 18 H 0.159515 19 H 0.157308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100413 2 C -0.132753 3 C 0.203449 4 C -0.142429 9 O -0.596162 10 O -0.593111 11 S 1.155208 12 C 0.003126 13 C 0.052774 14 C -0.032544 17 C -0.017973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3700 Y= -0.8128 Z= 1.2854 Tot= 1.5652 N-N= 3.480241174266D+02 E-N=-6.243921187640D+02 KE=-3.454405007031D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8O2S1|QL2415|21-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-1.3141850344,0.4332922709,-0.049550 6487|C,-1.5577974906,1.7626800942,-0.253450531|C,-2.3372371567,-0.0916 933235,-2.1700370636|C,-1.7236162095,-0.5326082474,-1.0245886772|H,-0. 7138850314,0.0931554439,0.7946551524|H,-1.4145945797,-1.5661128836,-0. 9077149798|H,-2.4982216348,-0.7566205021,-3.0203569178|H,-1.1584658487 ,2.5184733947,0.4230963904|O,-0.6944327346,0.758130115,-2.9309535452|O ,0.0826815865,3.2380316046,-2.5060226207|S,-0.0506498559,1.8513885949, -2.2402223582|C,-3.0541875238,1.208703144,-2.192596388|C,-2.5977971172 ,2.2157362992,-1.1980354131|C,-3.1028898707,3.457415392,-1.1266755369| H,-2.7742856047,4.191668187,-0.4058554198|H,-3.8727477982,3.8293711512 ,-1.7864430697|C,-4.0607326478,1.4163460313,-3.0537121754|H,-4.6316347 141,2.3331563844,-3.0957582416|H,-4.3842523238,0.6831480794,-3.7783424 66||Version=EM64W-G09RevD.01|State=1-A|HF=0.0074268|RMSD=4.206e-009|RM SF=2.636e-003|Dipole=-0.0765798,-0.2800026,0.543067|PG=C01 [X(C8H8O2S1 )]||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 17:52:40 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3141850344,0.4332922709,-0.0495506487 C,0,-1.5577974906,1.7626800942,-0.253450531 C,0,-2.3372371567,-0.0916933235,-2.1700370636 C,0,-1.7236162095,-0.5326082474,-1.0245886772 H,0,-0.7138850314,0.0931554439,0.7946551524 H,0,-1.4145945797,-1.5661128836,-0.9077149798 H,0,-2.4982216348,-0.7566205021,-3.0203569178 H,0,-1.1584658487,2.5184733947,0.4230963904 O,0,-0.6944327346,0.758130115,-2.9309535452 O,0,0.0826815865,3.2380316046,-2.5060226207 S,0,-0.0506498559,1.8513885949,-2.2402223582 C,0,-3.0541875238,1.208703144,-2.192596388 C,0,-2.5977971172,2.2157362992,-1.1980354131 C,0,-3.1028898707,3.457415392,-1.1266755369 H,0,-2.7742856047,4.191668187,-0.4058554198 H,0,-3.8727477982,3.8293711512,-1.7864430697 C,0,-4.0607326478,1.4163460313,-3.0537121754 H,0,-4.6316347141,2.3331563844,-3.0957582416 H,0,-4.3842523238,0.6831480794,-3.778342466 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3668 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4322 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.4953 frozen, calculate D2E/DX2 analyt! ! R6 R(2,13) 1.4762 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3722 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0914 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.0 frozen, calculate D2E/DX2 analyt! ! R10 R(3,12) 1.4851 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.085 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4446 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4182 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4871 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.3408 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3424 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0801 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0809 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.2267 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1356 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3026 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.094 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.3009 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.2578 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.3705 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 94.9798 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.6577 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 94.7965 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 116.7716 calculate D2E/DX2 analytically ! ! A12 A(9,3,12) 91.0714 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.6471 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.1849 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.5558 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 120.3792 calculate D2E/DX2 analytically ! ! A17 A(9,11,10) 133.8095 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.7615 calculate D2E/DX2 analytically ! ! A19 A(3,12,17) 120.515 calculate D2E/DX2 analytically ! ! A20 A(13,12,17) 123.7128 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.8696 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 120.9949 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 123.1235 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 123.3527 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 123.6643 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9814 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 123.5635 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 123.3966 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0398 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -173.2622 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 20.4866 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -0.0219 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) -166.2731 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 1.257 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 172.4296 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.1724 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.9997 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) -18.0858 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) 160.6914 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) 175.0309 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,14) -6.1919 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 168.3634 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -2.5907 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 69.6537 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -101.3005 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) -24.5595 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) 164.4864 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,11) -62.3267 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) 175.5536 calculate D2E/DX2 analytically ! ! D21 D(12,3,9,11) 58.5744 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) 25.4544 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,17) -153.3996 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) -166.895 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,17) 14.251 calculate D2E/DX2 analytically ! ! D26 D(9,3,12,13) -70.9769 calculate D2E/DX2 analytically ! ! D27 D(9,3,12,17) 110.1691 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,10) -110.0958 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) -4.1738 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,14) 177.0778 calculate D2E/DX2 analytically ! ! D31 D(17,12,13,2) 174.6393 calculate D2E/DX2 analytically ! ! D32 D(17,12,13,14) -4.1091 calculate D2E/DX2 analytically ! ! D33 D(3,12,17,18) 178.4184 calculate D2E/DX2 analytically ! ! D34 D(3,12,17,19) -1.6231 calculate D2E/DX2 analytically ! ! D35 D(13,12,17,18) -0.3408 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,19) 179.6177 calculate D2E/DX2 analytically ! ! D37 D(2,13,14,15) 1.3072 calculate D2E/DX2 analytically ! ! D38 D(2,13,14,16) -179.1835 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 179.9934 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -0.4972 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 -1.314185 0.433292 -0.049551 2 6 0 -1.557797 1.762680 -0.253451 3 6 0 -2.337237 -0.091693 -2.170037 4 6 0 -1.723616 -0.532608 -1.024589 5 1 0 -0.713885 0.093155 0.794655 6 1 0 -1.414595 -1.566113 -0.907715 7 1 0 -2.498222 -0.756621 -3.020357 8 1 0 -1.158466 2.518473 0.423096 9 8 0 -0.694433 0.758130 -2.930954 10 8 0 0.082682 3.238032 -2.506023 11 16 0 -0.050650 1.851389 -2.240222 12 6 0 -3.054188 1.208703 -2.192596 13 6 0 -2.597797 2.215736 -1.198035 14 6 0 -3.102890 3.457415 -1.126676 15 1 0 -2.774286 4.191668 -0.405855 16 1 0 -3.872748 3.829371 -1.786443 17 6 0 -4.060733 1.416346 -3.053712 18 1 0 -4.631635 2.333156 -3.095758 19 1 0 -4.384252 0.683148 -3.778342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366819 0.000000 3 C 2.412200 2.778404 0.000000 4 C 1.432235 2.427035 1.372220 0.000000 5 H 1.090292 2.144301 3.385091 2.172737 0.000000 6 H 2.178107 3.395502 2.149102 1.085028 2.478352 7 H 3.412261 3.858373 1.091370 2.152507 4.296544 8 H 2.143741 1.090140 3.863523 3.424074 2.493567 9 O 2.965147 2.987230 2.000000 2.521795 3.784538 10 O 3.981464 3.153080 4.129886 4.435660 4.628092 11 S 2.899407 2.495321 3.001495 3.155950 3.569558 12 C 2.867319 2.511247 1.485112 2.483310 3.955393 13 C 2.478666 1.476177 2.517322 2.889234 3.467750 14 C 3.674913 2.453968 3.777698 4.222926 4.551604 15 H 4.047745 2.720855 4.653013 4.879091 4.741759 16 H 4.593081 3.461253 4.228438 4.921997 5.531708 17 C 4.187470 3.771750 2.454690 3.657578 5.268980 18 H 4.888183 4.225237 3.464263 4.578092 5.958329 19 H 4.836489 4.645331 2.716118 4.017488 5.893386 6 7 8 9 10 6 H 0.000000 7 H 2.508542 0.000000 8 H 4.303546 4.937465 0.000000 9 O 3.164527 2.357142 3.816253 0.000000 10 O 5.279794 4.783602 3.261587 2.633322 0.000000 11 S 3.913469 3.660728 2.960663 1.444569 1.418170 12 C 3.469696 2.203811 3.485844 2.513291 3.749181 13 C 3.973240 3.487933 2.188925 2.958110 3.152917 14 C 5.304161 4.659372 2.657854 4.042552 3.478303 15 H 5.937396 5.603337 2.469335 4.742477 3.671837 16 H 5.993824 4.944005 3.737358 4.565535 4.063607 17 C 4.527959 2.676628 4.661120 3.432243 4.559209 18 H 5.508283 3.755510 4.947685 4.243752 4.836462 19 H 4.703036 2.490901 5.605908 3.786616 5.300917 11 12 13 14 15 11 S 0.000000 12 C 3.071897 0.000000 13 C 2.776124 1.487131 0.000000 14 C 3.624290 2.489029 1.342378 0.000000 15 H 4.032369 3.488391 2.136119 1.080134 0.000000 16 H 4.327443 2.775410 2.139051 1.079966 1.801083 17 C 4.114826 1.340809 2.494542 2.965956 4.045801 18 H 4.685026 2.137390 2.784176 2.734649 3.760238 19 H 4.744545 2.135385 3.492597 4.045959 5.125951 16 17 18 19 16 H 0.000000 17 C 2.732032 0.000000 18 H 2.128115 1.080851 0.000000 19 H 3.758726 1.080432 1.802678 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 0.063896 -1.325874 1.588969 2 6 0 0.138428 0.038490 1.555075 3 6 0 -1.029858 -1.331492 -0.561003 4 6 0 -0.548237 -2.041558 0.509901 5 1 0 0.559311 -1.898211 2.373654 6 1 0 -0.489380 -3.124853 0.492743 7 1 0 -1.331738 -1.829983 -1.483750 8 1 0 0.695147 0.590896 2.312252 9 8 0 0.773809 -0.798494 -1.241224 10 8 0 2.101707 1.360751 -0.527970 11 16 0 1.646596 0.020964 -0.432825 12 6 0 -1.424388 0.092259 -0.409887 13 6 0 -0.757233 0.834299 0.692765 14 6 0 -0.960418 2.140560 0.925950 15 1 0 -0.477978 2.683105 1.725692 16 1 0 -1.615354 2.760047 0.331290 17 6 0 -2.345512 0.633179 -1.220259 18 1 0 -2.687015 1.655394 -1.138459 19 1 0 -2.822720 0.090945 -2.023745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2856753 1.0698690 0.9209569 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 348.0241174266 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\ql2415\Desktop\computational\Extra\exo\lqe_ext_bb_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.742679711936E-02 A.U. after 2 cycles NFock= 1 Conv=0.34D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.96D-01 Max=3.31D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.23D-02 Max=1.18D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.50D-02 Max=2.62D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.06D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.07D-03 Max=1.92D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.39D-04 Max=5.18D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.84D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.03D-05 Max=1.03D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=2.71D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=6.18D-07 Max=4.42D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=9.55D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.59D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.10D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 101.30 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 -- -1.17498 -1.11000 -1.08186 -1.01279 -0.98947 Alpha occ. eigenvalues -- -0.89991 -0.84246 -0.76944 -0.74333 -0.71689 Alpha occ. eigenvalues -- -0.63069 -0.60516 -0.59770 -0.58124 -0.54583 Alpha occ. eigenvalues -- -0.53974 -0.52485 -0.52227 -0.50843 -0.48867 Alpha occ. eigenvalues -- -0.47550 -0.45186 -0.44249 -0.43439 -0.42658 Alpha occ. eigenvalues -- -0.40042 -0.37275 -0.34825 -0.31064 Alpha virt. eigenvalues -- -0.02821 -0.01559 0.02019 0.03206 0.04453 Alpha virt. eigenvalues -- 0.08852 0.10658 0.13848 0.14001 0.15404 Alpha virt. eigenvalues -- 0.16763 0.18156 0.19313 0.19854 0.20939 Alpha virt. eigenvalues -- 0.21408 0.21541 0.21717 0.22149 0.22535 Alpha virt. eigenvalues -- 0.22785 0.22974 0.23887 0.28824 0.29761 Alpha virt. eigenvalues -- 0.30195 0.31068 0.33867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.037689 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.295891 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942136 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.304150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861898 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838278 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836862 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.596162 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.593111 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.844792 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996874 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.947226 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.351690 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840050 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840804 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.334795 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840485 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.842692 Mulliken charges: 1 1 C -0.037689 2 C -0.295891 3 C 0.057864 4 C -0.304150 5 H 0.138102 6 H 0.161722 7 H 0.145586 8 H 0.163138 9 O -0.596162 10 O -0.593111 11 S 1.155208 12 C 0.003126 13 C 0.052774 14 C -0.351690 15 H 0.159950 16 H 0.159196 17 C -0.334795 18 H 0.159515 19 H 0.157308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100413 2 C -0.132753 3 C 0.203449 4 C -0.142429 9 O -0.596162 10 O -0.593111 11 S 1.155208 12 C 0.003126 13 C 0.052774 14 C -0.032544 17 C -0.017973 APT charges: 1 1 C 0.196996 2 C -0.475795 3 C 0.220598 4 C -0.651879 5 H 0.159227 6 H 0.207814 7 H 0.155312 8 H 0.178592 9 O -0.538728 10 O -0.643461 11 S 1.184095 12 C 0.005644 13 C 0.086745 14 C -0.430667 15 H 0.214368 16 H 0.161167 17 C -0.407700 18 H 0.162587 19 H 0.215069 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356223 2 C -0.297203 3 C 0.375910 4 C -0.444065 9 O -0.538728 10 O -0.643461 11 S 1.184095 12 C 0.005644 13 C 0.086745 14 C -0.055132 17 C -0.030043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3700 Y= -0.8128 Z= 1.2854 Tot= 1.5652 N-N= 3.480241174266D+02 E-N=-6.243921187704D+02 KE=-3.454405007045D+01 Exact polarizability: 84.120 9.689 130.737 26.284 5.521 89.049 Approx polarizability: 63.573 16.912 121.836 24.163 5.576 70.695 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 --- -215.6326 -35.6030 -33.7500 -9.5681 -0.0038 0.0045 Low frequencies --- 0.0352 46.9764 81.6971 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 32.6432259 14.0406917 50.1059181 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 -- -215.6269 46.0912 81.3284 Red. masses -- 7.6786 4.2059 6.3905 Frc consts -- 0.2103 0.0053 0.0249 IR Inten -- 11.8446 0.3284 1.8203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.07 -0.04 -0.01 -0.03 0.11 0.11 -0.02 2 6 0.26 0.03 -0.25 -0.05 -0.01 -0.02 0.05 0.11 -0.07 3 6 0.37 0.12 -0.20 0.02 0.00 -0.05 -0.01 0.01 0.04 4 6 0.03 0.03 0.00 0.03 -0.01 -0.06 0.07 0.06 0.04 5 1 -0.12 0.04 0.05 -0.07 0.00 0.00 0.20 0.16 -0.04 6 1 -0.19 0.02 0.03 0.08 -0.01 -0.09 0.09 0.06 0.08 7 1 0.39 0.09 -0.20 0.07 0.02 -0.08 -0.04 -0.04 0.07 8 1 0.29 0.00 -0.25 -0.08 -0.01 0.02 0.09 0.17 -0.14 9 8 -0.27 -0.08 0.18 -0.01 0.11 -0.02 -0.12 0.12 -0.10 10 8 -0.08 -0.03 -0.01 0.14 -0.02 0.14 0.33 -0.18 0.14 11 16 -0.11 -0.03 0.13 0.02 0.01 0.04 0.02 -0.08 -0.05 12 6 0.07 0.05 -0.06 -0.08 -0.04 0.01 -0.05 0.00 0.00 13 6 0.07 0.04 -0.05 0.01 0.00 -0.07 -0.10 0.03 0.01 14 6 -0.02 0.00 0.04 0.16 0.05 -0.21 -0.32 -0.02 0.12 15 1 0.00 0.00 0.03 0.23 0.09 -0.27 -0.37 0.00 0.14 16 1 -0.12 -0.02 0.13 0.23 0.06 -0.27 -0.47 -0.09 0.21 17 6 -0.04 -0.03 0.02 -0.27 -0.12 0.18 -0.03 -0.04 -0.05 18 1 -0.18 -0.08 0.12 -0.37 -0.16 0.26 -0.05 -0.04 -0.09 19 1 0.00 -0.04 0.00 -0.34 -0.15 0.24 0.01 -0.07 -0.05 4 5 6 A A A Frequencies -- 120.5646 136.4358 190.1683 Red. masses -- 7.9069 9.7211 5.1357 Frc consts -- 0.0677 0.1066 0.1094 IR Inten -- 3.4361 1.0802 6.4945 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 0.03 0.09 0.13 -0.10 -0.09 0.03 0.12 2 6 0.10 0.02 -0.02 0.04 0.12 -0.08 -0.20 0.03 0.23 3 6 -0.03 -0.07 0.11 -0.04 0.10 -0.04 0.27 0.09 -0.08 4 6 0.06 -0.03 0.09 0.03 0.11 -0.08 0.17 0.05 -0.04 5 1 0.18 0.05 0.02 0.17 0.12 -0.15 -0.21 0.01 0.18 6 1 0.06 -0.03 0.14 0.07 0.12 -0.08 0.27 0.06 -0.11 7 1 -0.12 -0.13 0.17 -0.05 0.11 -0.04 0.34 0.11 -0.12 8 1 0.12 0.05 -0.07 0.08 0.14 -0.13 -0.33 0.01 0.35 9 8 -0.18 0.13 -0.17 0.23 -0.21 -0.05 -0.02 -0.03 -0.18 10 8 -0.23 0.03 0.41 -0.36 0.01 0.21 -0.04 -0.09 -0.03 11 16 -0.11 -0.04 -0.07 0.19 -0.20 -0.02 -0.07 -0.07 -0.07 12 6 0.04 -0.04 0.01 -0.04 0.09 -0.01 0.11 0.04 0.02 13 6 0.08 -0.01 -0.03 -0.03 0.10 -0.03 -0.03 0.05 0.10 14 6 0.17 0.02 -0.13 -0.14 0.07 0.05 -0.01 0.07 0.02 15 1 0.24 0.06 -0.20 -0.15 0.07 0.06 -0.12 0.07 0.09 16 1 0.18 0.01 -0.16 -0.22 0.04 0.11 0.13 0.08 -0.11 17 6 0.19 0.00 -0.13 -0.20 0.04 0.13 0.04 -0.03 0.06 18 1 0.30 0.04 -0.25 -0.26 0.01 0.20 -0.12 -0.09 0.15 19 1 0.21 -0.02 -0.13 -0.26 0.03 0.17 0.14 -0.03 0.00 7 8 9 A A A Frequencies -- 231.7889 256.8517 294.6405 Red. masses -- 4.4410 15.9676 12.0745 Frc consts -- 0.1406 0.6207 0.6176 IR Inten -- 10.6129 27.6960 86.3744 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.14 -0.07 -0.05 0.04 0.07 -0.05 -0.07 2 6 -0.06 0.02 0.03 -0.10 -0.04 0.07 -0.16 -0.03 0.09 3 6 -0.09 0.01 0.02 0.04 0.01 0.01 0.07 0.05 -0.04 4 6 0.22 0.00 -0.13 0.02 -0.04 0.01 0.09 -0.03 -0.06 5 1 0.45 0.01 -0.26 -0.12 -0.04 0.08 0.21 -0.05 -0.15 6 1 0.43 0.01 -0.26 0.04 -0.03 -0.04 0.14 -0.02 -0.16 7 1 -0.21 0.02 0.05 0.10 0.02 -0.02 0.00 0.06 -0.03 8 1 -0.18 0.04 0.11 -0.18 -0.04 0.12 -0.23 -0.04 0.15 9 8 -0.02 -0.02 0.05 -0.41 0.50 0.12 -0.23 -0.29 0.47 10 8 -0.02 -0.07 -0.10 -0.22 0.05 -0.24 0.11 0.07 0.22 11 16 -0.08 -0.04 0.15 0.40 -0.19 0.04 0.09 0.08 -0.31 12 6 -0.10 0.01 0.05 -0.08 -0.02 0.04 -0.09 0.01 0.05 13 6 -0.10 0.00 0.05 -0.08 -0.04 0.05 -0.14 -0.02 0.10 14 6 0.03 0.05 -0.09 0.00 -0.01 -0.04 0.00 0.04 -0.08 15 1 0.09 0.09 -0.15 0.03 0.02 -0.09 0.02 0.09 -0.13 16 1 0.08 0.05 -0.14 0.05 -0.02 -0.10 0.11 0.03 -0.20 17 6 0.03 0.10 -0.04 0.04 -0.04 -0.10 0.03 0.08 -0.04 18 1 0.11 0.12 -0.06 0.02 -0.04 -0.17 0.00 0.06 0.02 19 1 0.07 0.15 -0.11 0.17 -0.05 -0.17 0.15 0.15 -0.16 10 11 12 A A A Frequencies -- 330.3504 396.7380 421.4236 Red. masses -- 2.5501 2.4703 2.7611 Frc consts -- 0.1640 0.2291 0.2889 IR Inten -- 0.2937 1.6516 1.6894 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.09 0.05 0.12 0.06 0.01 -0.05 2 6 -0.04 0.01 -0.02 -0.01 0.04 -0.06 -0.08 0.00 0.08 3 6 -0.02 0.04 0.02 -0.02 -0.06 0.01 -0.08 -0.04 0.01 4 6 0.00 0.02 -0.01 0.17 0.02 -0.01 0.02 -0.01 -0.04 5 1 0.06 0.03 -0.05 -0.31 0.12 0.30 0.09 -0.01 -0.08 6 1 0.01 0.02 -0.04 0.46 0.03 -0.09 0.00 -0.02 -0.01 7 1 -0.02 0.04 0.02 0.01 -0.12 0.04 -0.26 -0.08 0.09 8 1 -0.03 0.01 -0.02 -0.07 0.11 -0.06 -0.24 -0.02 0.22 9 8 0.01 -0.02 0.01 -0.02 -0.01 0.03 -0.07 0.02 0.07 10 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 11 16 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 12 6 -0.05 0.05 0.00 -0.08 -0.06 -0.08 0.19 0.05 -0.13 13 6 -0.05 0.05 0.01 0.00 -0.05 -0.14 0.17 0.07 -0.13 14 6 0.15 0.05 0.18 0.06 -0.08 0.09 -0.04 0.00 0.05 15 1 0.32 -0.16 0.24 0.21 -0.25 0.12 -0.41 -0.12 0.36 16 1 0.22 0.26 0.34 0.01 0.07 0.30 0.16 0.07 -0.10 17 6 -0.05 -0.19 -0.15 -0.05 0.11 -0.01 -0.02 -0.05 0.04 18 1 -0.23 -0.24 -0.36 0.19 0.19 0.04 0.11 0.00 -0.11 19 1 0.11 -0.41 -0.11 -0.24 0.24 0.02 -0.34 -0.21 0.33 13 14 15 A A A Frequencies -- 444.6328 479.4064 549.4767 Red. masses -- 2.4834 4.4476 3.5186 Frc consts -- 0.2893 0.6023 0.6259 IR Inten -- 5.6133 0.7874 0.6354 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.03 0.01 0.07 -0.07 0.16 -0.04 0.17 -0.07 2 6 -0.08 0.02 0.05 0.13 -0.08 0.15 0.07 0.14 0.16 3 6 0.09 -0.01 -0.03 -0.05 0.20 0.02 -0.12 -0.10 -0.19 4 6 -0.09 0.06 0.12 0.03 0.20 -0.01 -0.05 0.14 -0.10 5 1 0.40 0.03 -0.15 -0.08 -0.21 0.14 -0.14 0.03 -0.10 6 1 -0.37 0.04 0.28 0.06 0.20 -0.20 0.00 0.14 0.08 7 1 0.15 -0.12 0.01 -0.07 0.12 0.06 -0.19 -0.11 -0.14 8 1 -0.11 0.12 0.01 0.09 -0.02 0.12 0.00 0.13 0.21 9 8 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.03 0.01 0.05 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 11 16 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 -0.02 -0.14 -0.08 0.15 -0.06 0.06 -0.10 0.02 13 6 -0.10 -0.10 -0.03 0.13 -0.15 0.02 0.05 -0.08 0.03 14 6 0.07 -0.09 0.02 -0.02 -0.18 -0.08 0.04 -0.09 0.02 15 1 0.02 -0.26 0.17 -0.16 0.01 -0.14 0.32 -0.01 -0.20 16 1 0.31 0.10 -0.04 -0.10 -0.37 -0.22 -0.23 -0.16 0.25 17 6 -0.06 0.08 -0.01 -0.13 0.00 -0.14 0.07 -0.08 0.04 18 1 -0.14 0.04 0.28 -0.26 -0.04 -0.35 -0.18 -0.18 0.29 19 1 -0.04 0.26 -0.14 -0.04 -0.22 -0.06 0.33 0.05 -0.20 16 17 18 A A A Frequencies -- 593.6142 599.7524 714.2743 Red. masses -- 1.2430 1.2419 3.1481 Frc consts -- 0.2581 0.2632 0.9463 IR Inten -- 2.2819 9.1928 3.0553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.01 0.00 0.03 -0.03 0.03 0.03 -0.07 2 6 0.06 0.03 -0.02 0.00 0.03 0.04 -0.02 0.03 0.05 3 6 -0.04 -0.02 -0.03 0.04 0.00 -0.06 0.06 0.02 0.02 4 6 0.01 0.03 -0.03 -0.04 0.03 0.00 -0.05 -0.05 0.02 5 1 -0.07 0.01 0.00 0.08 0.00 -0.09 0.04 0.03 -0.07 6 1 0.14 0.03 -0.05 -0.05 0.03 0.03 -0.09 -0.04 0.05 7 1 0.00 0.00 -0.05 0.20 0.04 -0.13 0.36 0.14 -0.14 8 1 0.23 0.04 -0.15 0.02 0.03 0.02 -0.34 -0.02 0.32 9 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.03 0.03 -0.05 -0.04 0.04 -0.23 -0.07 0.18 13 6 -0.04 -0.03 0.06 -0.02 -0.03 0.03 0.22 0.04 -0.17 14 6 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.01 -0.03 0.01 15 1 -0.46 -0.15 0.37 0.07 -0.01 -0.04 -0.33 -0.13 0.27 16 1 0.54 0.14 -0.43 -0.02 -0.03 0.03 0.06 -0.01 -0.04 17 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.02 -0.03 18 1 0.01 -0.02 0.00 0.53 0.20 -0.43 -0.07 0.00 0.00 19 1 0.05 -0.01 -0.02 -0.45 -0.18 0.39 0.31 0.12 -0.29 19 20 21 A A A Frequencies -- 787.8146 821.5882 839.7681 Red. masses -- 1.2122 5.4353 3.1939 Frc consts -- 0.4433 2.1616 1.3271 IR Inten -- 99.4896 0.4415 0.5850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.14 -0.17 0.24 -0.04 0.05 -0.04 2 6 -0.03 -0.01 0.04 -0.11 -0.16 -0.11 -0.11 0.03 -0.14 3 6 -0.02 -0.02 0.01 -0.07 -0.01 -0.19 0.00 0.17 0.10 4 6 -0.06 -0.01 0.02 0.00 0.32 -0.01 -0.04 0.04 0.00 5 1 0.41 -0.03 -0.27 0.17 -0.25 0.11 0.13 0.16 -0.06 6 1 0.52 0.02 -0.24 -0.18 0.29 -0.08 0.15 0.06 -0.25 7 1 0.42 0.07 -0.17 -0.17 -0.14 -0.08 -0.11 0.27 0.07 8 1 0.34 0.01 -0.25 0.01 -0.01 -0.29 -0.24 0.14 -0.11 9 8 0.01 0.03 0.04 0.00 0.01 0.01 -0.01 -0.01 0.00 10 8 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 -0.03 -0.03 -0.14 0.11 0.10 0.04 0.11 13 6 0.04 0.02 -0.02 0.02 0.11 -0.12 -0.05 -0.12 -0.10 14 6 0.00 0.01 0.00 -0.05 0.13 -0.01 -0.01 -0.17 -0.08 15 1 0.02 0.03 -0.02 -0.03 -0.04 0.11 0.18 -0.46 0.02 16 1 -0.09 -0.03 0.07 -0.04 0.28 0.16 0.06 0.03 0.09 17 6 0.00 0.00 -0.01 0.10 -0.09 0.07 0.12 -0.02 0.13 18 1 -0.07 -0.03 0.07 0.27 -0.03 0.16 -0.03 -0.08 -0.05 19 1 0.02 0.03 -0.03 0.11 0.06 -0.02 0.29 -0.31 0.21 22 23 24 A A A Frequencies -- 895.6107 908.9419 946.7679 Red. masses -- 1.8842 2.0209 1.5941 Frc consts -- 0.8905 0.9837 0.8419 IR Inten -- 3.2003 1.3929 6.1534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.10 -0.01 -0.02 -0.02 0.00 -0.04 2 6 0.07 -0.01 -0.05 0.07 -0.01 -0.07 0.02 0.01 0.03 3 6 -0.01 -0.01 -0.02 -0.06 -0.01 0.03 0.04 0.12 0.07 4 6 -0.11 0.04 0.08 -0.04 0.02 0.01 -0.02 0.00 -0.01 5 1 0.03 -0.03 -0.02 -0.42 0.00 0.30 -0.06 -0.06 -0.06 6 1 0.61 0.07 -0.29 0.08 0.03 -0.07 -0.01 0.01 -0.21 7 1 0.00 -0.09 0.02 0.54 0.12 -0.24 -0.25 0.10 0.16 8 1 -0.50 -0.06 0.42 -0.43 0.00 0.30 0.09 -0.03 0.01 9 8 -0.07 -0.09 -0.09 0.08 0.09 0.09 0.02 0.02 0.02 10 8 0.04 0.10 0.00 -0.05 -0.11 0.00 -0.01 -0.03 0.00 11 16 0.03 0.00 0.03 -0.03 0.00 -0.04 -0.01 0.00 -0.01 12 6 0.02 -0.01 -0.03 0.04 0.00 -0.02 0.00 -0.04 -0.01 13 6 -0.02 0.01 0.04 -0.05 0.00 0.03 0.00 0.00 -0.01 14 6 0.00 0.02 0.02 -0.01 0.02 0.00 -0.01 0.00 -0.01 15 1 -0.01 0.10 -0.03 0.03 0.00 -0.01 0.02 -0.07 0.02 16 1 0.04 -0.01 -0.07 0.07 0.07 -0.03 0.01 0.06 0.04 17 6 0.00 -0.02 -0.01 0.01 -0.01 0.01 0.00 -0.14 -0.06 18 1 0.06 0.00 0.09 0.00 -0.02 0.06 0.44 0.02 0.49 19 1 -0.07 0.07 -0.02 -0.03 -0.01 0.03 -0.33 0.44 -0.19 25 26 27 A A A Frequencies -- 950.9189 973.8216 982.3932 Red. masses -- 1.6034 1.7614 1.6352 Frc consts -- 0.8543 0.9841 0.9298 IR Inten -- 5.1850 6.9837 25.9913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 0.10 0.00 -0.05 -0.10 0.00 0.07 2 6 -0.08 0.00 -0.12 -0.10 0.01 0.03 0.07 0.00 -0.03 3 6 0.01 0.01 -0.01 -0.09 0.02 0.05 -0.10 0.01 0.05 4 6 0.02 0.04 0.00 0.01 0.00 -0.01 0.11 0.01 -0.06 5 1 0.21 0.16 -0.06 -0.44 0.06 0.32 0.43 -0.03 -0.28 6 1 -0.03 0.03 0.06 -0.12 0.00 -0.01 -0.43 -0.02 0.18 7 1 -0.07 -0.03 0.04 0.48 0.19 -0.23 0.45 0.17 -0.22 8 1 -0.20 0.04 -0.03 0.29 0.09 -0.32 -0.24 -0.03 0.22 9 8 0.02 0.02 0.02 -0.07 -0.07 -0.05 -0.03 -0.03 -0.02 10 8 -0.01 -0.03 0.00 0.03 0.09 0.00 0.02 0.04 0.00 11 16 -0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.01 0.01 12 6 -0.01 0.00 0.01 0.02 0.00 -0.01 0.03 0.01 -0.01 13 6 0.03 -0.02 0.03 0.01 -0.01 -0.01 -0.01 0.00 0.01 14 6 0.10 -0.04 0.11 0.04 -0.01 0.02 -0.02 0.00 -0.01 15 1 -0.25 0.51 -0.11 -0.08 0.12 -0.02 0.08 -0.06 -0.02 16 1 -0.09 -0.58 -0.34 -0.08 -0.18 -0.05 0.06 0.09 0.01 17 6 0.00 -0.03 0.00 0.02 -0.04 -0.01 0.01 -0.03 -0.02 18 1 0.08 0.01 0.07 0.06 -0.03 0.18 0.06 -0.02 0.16 19 1 -0.04 0.06 -0.03 -0.07 0.08 -0.02 -0.09 0.09 -0.02 28 29 30 A A A Frequencies -- 1030.0787 1038.3604 1124.6482 Red. masses -- 1.3868 1.3588 1.6749 Frc consts -- 0.8669 0.8632 1.2482 IR Inten -- 14.3219 133.0774 9.4111 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.14 2 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.05 0.05 0.03 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.14 -0.05 5 1 -0.02 0.00 0.01 0.02 0.00 -0.01 0.15 0.13 0.17 6 1 0.01 0.00 0.00 0.00 0.00 0.01 -0.08 -0.12 -0.26 7 1 -0.04 0.00 0.01 -0.06 -0.01 0.02 -0.29 0.50 -0.25 8 1 0.05 0.00 -0.04 -0.04 0.00 0.03 -0.21 0.56 -0.14 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 -0.02 -0.01 0.02 -0.04 -0.02 0.03 0.01 0.02 0.01 13 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 -0.03 0.00 -0.03 14 6 -0.11 -0.04 0.09 0.06 0.02 -0.05 0.01 0.00 0.01 15 1 0.46 0.15 -0.37 -0.25 -0.08 0.21 -0.04 0.07 -0.01 16 1 0.46 0.12 -0.38 -0.25 -0.07 0.20 0.00 -0.03 -0.02 17 6 0.06 0.03 -0.05 0.11 0.04 -0.09 0.00 -0.01 -0.01 18 1 -0.24 -0.10 0.20 -0.44 -0.18 0.38 0.02 0.00 0.00 19 1 -0.23 -0.10 0.20 -0.44 -0.18 0.38 -0.03 0.04 -0.02 31 32 33 A A A Frequencies -- 1153.3438 1186.6836 1205.6293 Red. masses -- 1.4372 1.0754 16.1787 Frc consts -- 1.1264 0.8922 13.8555 IR Inten -- 14.4694 1.9321 199.9977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.01 2 6 -0.05 -0.03 -0.04 -0.01 0.02 0.00 0.01 -0.02 -0.03 3 6 -0.02 -0.04 -0.07 -0.01 0.01 -0.02 0.08 0.01 0.00 4 6 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.03 0.01 -0.02 5 1 0.14 0.43 0.23 0.21 0.57 0.30 0.06 0.23 0.10 6 1 0.28 0.01 0.51 -0.28 -0.02 -0.56 0.05 0.01 0.03 7 1 -0.15 0.30 -0.19 0.09 -0.24 0.08 -0.09 -0.11 0.12 8 1 0.07 -0.27 0.06 0.10 -0.21 0.10 0.02 -0.28 0.17 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.22 0.23 10 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.20 0.59 -0.04 11 16 0.00 0.01 0.00 0.00 0.01 0.00 -0.23 -0.41 -0.09 12 6 0.01 0.09 0.04 -0.01 -0.03 -0.02 -0.01 -0.01 0.00 13 6 0.06 -0.01 0.07 0.03 0.00 0.04 0.00 0.00 0.02 14 6 -0.03 -0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.02 15 1 0.09 -0.21 0.03 0.03 -0.05 0.01 -0.03 -0.05 0.05 16 1 0.01 0.07 0.05 0.01 0.04 0.03 -0.03 -0.01 0.01 17 6 -0.02 -0.03 -0.04 0.00 0.01 0.00 0.00 0.01 0.00 18 1 0.07 0.01 0.07 -0.03 0.00 -0.03 -0.02 0.01 -0.05 19 1 -0.14 0.17 -0.08 0.01 -0.02 0.01 -0.02 0.00 0.01 34 35 36 A A A Frequencies -- 1253.4676 1308.9307 1329.5008 Red. masses -- 1.3758 1.3040 1.2117 Frc consts -- 1.2736 1.3164 1.2619 IR Inten -- 0.3918 12.8495 23.3385 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.04 0.02 -0.02 0.00 -0.04 2 6 0.02 0.01 0.02 -0.04 0.05 -0.05 -0.02 -0.02 -0.02 3 6 0.01 0.02 0.03 0.02 -0.09 0.00 0.01 0.00 0.03 4 6 0.00 0.02 0.02 0.02 0.01 0.05 0.01 0.04 0.02 5 1 0.02 0.04 0.03 -0.13 -0.35 -0.17 -0.01 0.03 -0.02 6 1 0.00 0.02 0.01 -0.18 0.00 -0.39 -0.02 0.03 -0.03 7 1 -0.22 0.58 -0.20 -0.06 0.15 -0.09 -0.05 0.17 -0.05 8 1 0.25 -0.58 0.27 0.04 -0.16 0.05 -0.07 0.14 -0.09 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.11 -0.06 0.02 0.04 0.04 0.02 -0.07 -0.01 13 6 -0.07 0.01 -0.08 0.02 0.02 0.04 0.05 -0.04 0.05 14 6 0.02 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.01 15 1 -0.06 0.13 -0.02 0.19 -0.34 0.11 -0.21 0.36 -0.14 16 1 -0.02 -0.08 -0.05 -0.08 -0.27 -0.20 0.13 0.40 0.31 17 6 0.01 0.03 0.03 0.00 -0.01 0.00 0.02 0.00 0.02 18 1 -0.07 -0.01 -0.08 -0.20 -0.05 -0.25 -0.31 -0.09 -0.39 19 1 0.10 -0.12 0.05 -0.21 0.33 -0.10 -0.22 0.36 -0.09 37 38 39 A A A Frequencies -- 1346.9229 1375.3572 1418.7641 Red. masses -- 1.4096 2.1945 4.4228 Frc consts -- 1.5068 2.4457 5.2453 IR Inten -- 2.8711 21.8687 25.0298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.04 0.02 0.07 0.13 0.10 0.22 2 6 0.05 -0.03 0.05 0.02 0.04 0.02 -0.11 0.15 -0.15 3 6 -0.01 0.09 0.01 -0.01 -0.01 -0.05 -0.03 0.19 -0.02 4 6 -0.03 -0.01 -0.06 -0.02 -0.06 -0.04 -0.10 -0.16 -0.18 5 1 0.10 0.24 0.13 0.01 -0.06 0.02 -0.11 -0.46 -0.11 6 1 0.14 0.00 0.30 0.01 -0.05 0.02 0.15 -0.11 0.33 7 1 0.08 -0.15 0.10 0.16 -0.41 0.13 0.08 -0.29 0.15 8 1 -0.04 0.14 -0.03 0.20 -0.41 0.21 0.08 -0.35 0.16 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.02 -0.07 -0.01 0.03 0.16 0.11 -0.02 -0.15 -0.08 13 6 -0.04 0.04 -0.04 -0.12 -0.02 -0.15 0.13 -0.01 0.16 14 6 0.00 0.05 0.02 0.03 -0.07 0.01 -0.01 -0.02 -0.02 15 1 0.19 -0.28 0.13 -0.23 0.34 -0.15 0.02 -0.04 0.01 16 1 -0.11 -0.32 -0.26 0.07 0.13 0.13 0.05 0.11 0.10 17 6 0.04 -0.01 0.04 0.04 -0.05 0.02 0.00 0.02 0.01 18 1 -0.28 -0.10 -0.37 -0.08 -0.06 -0.12 -0.05 -0.02 -0.08 19 1 -0.20 0.34 -0.07 -0.20 0.35 -0.06 0.03 -0.06 0.01 40 41 42 A A A Frequencies -- 1572.5476 1671.5884 1756.1166 Red. masses -- 9.9212 9.1553 9.8897 Frc consts -- 14.4552 15.0723 17.9697 IR Inten -- 127.1196 27.5816 1.6845 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.37 0.10 0.03 0.48 0.01 0.00 -0.02 -0.01 2 6 0.03 -0.37 -0.01 0.03 -0.47 0.04 0.03 -0.05 0.03 3 6 0.24 -0.28 0.32 -0.14 0.23 -0.24 -0.01 -0.01 -0.02 4 6 -0.21 0.15 -0.44 0.13 -0.21 0.27 0.02 -0.01 0.04 5 1 -0.03 0.27 0.04 -0.17 -0.11 -0.22 0.00 -0.01 0.03 6 1 -0.12 0.17 -0.10 -0.11 -0.14 -0.26 -0.01 -0.02 0.00 7 1 0.03 0.09 0.18 -0.02 -0.13 -0.09 -0.04 0.03 -0.05 8 1 -0.11 -0.07 -0.07 -0.12 -0.03 -0.15 -0.05 0.13 -0.03 9 8 -0.06 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.05 0.01 -0.03 -0.01 -0.04 -0.18 0.04 -0.19 13 6 -0.02 0.03 0.01 -0.02 -0.03 -0.03 -0.08 0.64 0.13 14 6 -0.01 0.00 -0.02 -0.02 0.08 0.01 0.08 -0.50 -0.09 15 1 0.00 -0.03 0.01 0.02 0.00 0.03 -0.12 -0.14 -0.20 16 1 -0.01 0.03 -0.01 -0.05 0.02 -0.04 0.17 -0.15 0.16 17 6 -0.02 0.02 -0.02 0.05 -0.03 0.04 0.13 -0.07 0.12 18 1 0.01 0.03 0.04 0.01 -0.05 -0.02 0.02 -0.09 -0.01 19 1 0.00 -0.01 0.00 0.01 0.02 0.02 0.07 0.02 0.08 43 44 45 A A A Frequencies -- 1764.4861 2724.5673 2726.9022 Red. masses -- 9.8099 1.0946 1.0952 Frc consts -- 17.9950 4.7874 4.7981 IR Inten -- 1.4052 38.3982 41.8390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.04 0.07 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.02 -0.02 0.03 6 1 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 7 1 0.06 -0.10 0.02 0.04 0.06 0.11 0.00 0.00 0.01 8 1 -0.04 0.02 -0.04 0.02 0.02 0.02 -0.06 -0.06 -0.08 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.44 -0.28 0.38 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.08 0.24 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.04 -0.19 -0.03 0.01 0.00 0.01 -0.06 0.01 -0.07 15 1 -0.07 -0.02 -0.09 -0.05 -0.07 -0.09 0.27 0.37 0.48 16 1 0.07 -0.06 0.06 -0.08 0.08 -0.07 0.42 -0.44 0.36 17 6 -0.36 0.21 -0.31 0.00 0.08 0.04 0.00 0.01 0.01 18 1 -0.07 0.27 0.03 0.25 -0.67 -0.02 0.05 -0.13 0.00 19 1 -0.11 -0.16 -0.20 -0.31 -0.29 -0.50 -0.06 -0.06 -0.10 46 47 48 A A A Frequencies -- 2740.8320 2744.4029 2754.3561 Red. masses -- 1.0725 1.0695 1.0740 Frc consts -- 4.7468 4.7461 4.8004 IR Inten -- 105.7541 27.0371 105.6952 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.03 -0.04 -0.02 0.02 -0.04 2 6 -0.01 -0.01 -0.01 0.02 0.03 0.03 -0.03 -0.03 -0.04 3 6 -0.02 -0.03 -0.06 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 5 1 -0.08 0.09 -0.12 0.34 -0.40 0.54 0.26 -0.31 0.42 6 1 0.01 -0.20 0.00 0.00 0.05 0.00 -0.01 0.26 0.00 7 1 0.26 0.42 0.78 0.08 0.13 0.25 -0.01 -0.01 -0.02 8 1 0.12 0.12 0.16 -0.30 -0.29 -0.40 0.39 0.39 0.52 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 15 1 0.02 0.02 0.03 -0.02 -0.03 -0.04 -0.01 0.00 -0.01 16 1 0.02 -0.02 0.02 -0.04 0.04 -0.04 0.06 -0.06 0.05 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.10 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 19 1 0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2770.0904 2780.2798 2787.6717 Red. masses -- 1.0752 1.0548 1.0545 Frc consts -- 4.8612 4.8040 4.8282 IR Inten -- 209.7016 229.2827 111.9112 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 1 -0.11 0.12 -0.17 0.00 0.00 0.00 0.02 -0.03 0.04 6 1 -0.04 0.93 0.01 0.00 -0.09 0.00 0.00 -0.10 0.00 7 1 0.05 0.08 0.16 -0.01 -0.02 -0.03 -0.01 -0.02 -0.04 8 1 -0.06 -0.06 -0.08 -0.01 -0.01 -0.01 0.04 0.03 0.05 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.04 0.01 0.01 -0.05 -0.01 15 1 0.01 0.01 0.02 -0.19 -0.22 -0.32 0.26 0.30 0.43 16 1 -0.02 0.02 -0.02 0.25 -0.23 0.22 -0.33 0.31 -0.30 17 6 0.01 0.00 0.01 0.04 -0.02 0.03 0.03 -0.01 0.02 18 1 -0.03 0.10 0.01 -0.17 0.51 0.04 -0.13 0.37 0.03 19 1 -0.05 -0.05 -0.08 -0.26 -0.29 -0.44 -0.19 -0.22 -0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1403.730171686.880621959.63697 X 0.99287 -0.09190 0.07599 Y 0.09120 0.99575 0.01260 Z -0.07682 -0.00558 0.99703 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06170 0.05135 0.04420 Rotational constants (GHZ): 1.28568 1.06987 0.92096 1 imaginary frequencies ignored. Zero-point vibrational energy 344289.4 (Joules/Mol) 82.28714 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.31 117.01 173.47 196.30 273.61 (Kelvin) 333.49 369.55 423.92 475.30 570.82 606.33 639.73 689.76 790.57 854.08 862.91 1027.68 1133.49 1182.08 1208.24 1288.58 1307.76 1362.19 1368.16 1401.11 1413.44 1482.05 1493.97 1618.12 1659.40 1707.37 1734.63 1803.46 1883.26 1912.85 1937.92 1978.83 2041.28 2262.54 2405.04 2526.66 2538.70 3920.04 3923.40 3943.44 3948.58 3962.90 3985.54 4000.20 4010.83 Zero-point correction= 0.131133 (Hartree/Particle) Thermal correction to Energy= 0.141758 Thermal correction to Enthalpy= 0.142702 Thermal correction to Gibbs Free Energy= 0.094528 Sum of electronic and zero-point Energies= 0.138560 Sum of electronic and thermal Energies= 0.149185 Sum of electronic and thermal Enthalpies= 0.150129 Sum of electronic and thermal Free Energies= 0.101955 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.955 39.130 101.391 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.919 Vibrational 87.177 33.169 30.208 Vibration 1 0.595 1.979 4.978 Vibration 2 0.600 1.962 3.859 Vibration 3 0.609 1.932 3.091 Vibration 4 0.614 1.917 2.853 Vibration 5 0.633 1.853 2.226 Vibration 6 0.653 1.792 1.865 Vibration 7 0.666 1.751 1.683 Vibration 8 0.689 1.684 1.447 Vibration 9 0.713 1.615 1.258 Vibration 10 0.763 1.477 0.975 Vibration 11 0.784 1.424 0.887 Vibration 12 0.804 1.373 0.812 Vibration 13 0.836 1.296 0.712 Vibration 14 0.905 1.141 0.545 Vibration 15 0.951 1.045 0.461 Vibration 16 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.331280D-43 -43.479804 -100.115949 Total V=0 0.687094D+17 16.837016 38.768662 Vib (Bot) 0.501838D-57 -57.299437 -131.936829 Vib (Bot) 1 0.448672D+01 0.651929 1.501121 Vib (Bot) 2 0.253172D+01 0.403416 0.928899 Vib (Bot) 3 0.169478D+01 0.229114 0.527555 Vib (Bot) 4 0.149175D+01 0.173697 0.399953 Vib (Bot) 5 0.105237D+01 0.022170 0.051048 Vib (Bot) 6 0.849065D+00 -0.071059 -0.163620 Vib (Bot) 7 0.757367D+00 -0.120694 -0.277907 Vib (Bot) 8 0.647387D+00 -0.188836 -0.434811 Vib (Bot) 9 0.565478D+00 -0.247584 -0.570083 Vib (Bot) 10 0.450325D+00 -0.346474 -0.797787 Vib (Bot) 11 0.416204D+00 -0.380694 -0.876580 Vib (Bot) 12 0.387358D+00 -0.411888 -0.948406 Vib (Bot) 13 0.349039D+00 -0.457126 -1.052570 Vib (Bot) 14 0.285747D+00 -0.544018 -1.252648 Vib (Bot) 15 0.253194D+00 -0.596546 -1.373599 Vib (Bot) 16 0.249032D+00 -0.603744 -1.390172 Vib (V=0) 0.104084D+04 3.017384 6.947783 Vib (V=0) 1 0.501449D+01 0.700227 1.612332 Vib (V=0) 2 0.308062D+01 0.488638 1.125132 Vib (V=0) 3 0.226700D+01 0.355452 0.818457 Vib (V=0) 4 0.207332D+01 0.316666 0.729151 Vib (V=0) 5 0.166511D+01 0.221444 0.509893 Vib (V=0) 6 0.148535D+01 0.171828 0.395649 Vib (V=0) 7 0.140753D+01 0.148457 0.341834 Vib (V=0) 8 0.131799D+01 0.119913 0.276109 Vib (V=0) 9 0.125483D+01 0.098584 0.226999 Vib (V=0) 10 0.117290D+01 0.069260 0.159478 Vib (V=0) 11 0.115056D+01 0.060909 0.140247 Vib (V=0) 12 0.113249D+01 0.054035 0.124420 Vib (V=0) 13 0.110978D+01 0.045236 0.104159 Vib (V=0) 14 0.107589D+01 0.031769 0.073150 Vib (V=0) 15 0.106045D+01 0.025491 0.058696 Vib (V=0) 16 0.105858D+01 0.024726 0.056933 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.771113D+06 5.887118 13.555591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014950 0.000025927 0.000019000 2 6 -0.002377042 -0.000158442 0.003096565 3 6 -0.011066789 -0.005768731 0.005194214 4 6 -0.000027059 -0.000040523 -0.000057343 5 1 -0.000001687 0.000000632 0.000001103 6 1 -0.000009121 0.000021946 0.000001456 7 1 -0.000009906 -0.000003674 -0.000004013 8 1 0.000003715 0.000008185 0.000010519 9 8 0.011102715 0.005757152 -0.005144197 10 8 0.000002573 -0.000006314 -0.000001897 11 16 0.002361017 0.000148936 -0.003117098 12 6 0.000007545 0.000005641 0.000002032 13 6 -0.000003987 0.000018264 0.000005282 14 6 0.000005825 -0.000008476 -0.000003167 15 1 -0.000002929 -0.000001831 0.000002402 16 1 0.000003991 -0.000000270 -0.000001970 17 6 0.000002326 0.000006466 -0.000005725 18 1 -0.000002854 -0.000002756 0.000002969 19 1 -0.000003284 -0.000002133 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.011102715 RMS 0.002636436 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013162575 RMS 0.001480543 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 --- 0.00189 0.00899 0.01023 0.01146 0.01684 Eigenvalues --- 0.01851 0.01938 0.02000 0.02284 0.02385 Eigenvalues --- 0.02784 0.02971 0.03217 0.04430 0.04479 Eigenvalues --- 0.06019 0.07734 0.08395 0.08551 0.08602 Eigenvalues --- 0.10185 0.10528 0.10707 0.10828 0.10996 Eigenvalues --- 0.13545 0.14112 0.14908 0.15536 0.17942 Eigenvalues --- 0.17986 0.26057 0.26473 0.26856 0.26906 Eigenvalues --- 0.27308 0.27937 0.28007 0.28071 0.36975 Eigenvalues --- 0.37634 0.38504 0.42756 0.47079 0.52685 Eigenvalues --- 0.58820 0.65635 0.75461 0.767861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 73.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044648 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58291 0.00000 0.00000 -0.00003 -0.00003 2.58288 R2 2.70653 -0.00004 0.00000 0.00012 0.00012 2.70665 R3 2.06035 0.00000 0.00000 -0.00001 -0.00001 2.06034 R4 2.06007 0.00001 0.00000 0.00007 0.00007 2.06013 R5 4.71547 0.00436 0.00000 0.00000 0.00000 4.71547 R6 2.78957 -0.00005 0.00000 -0.00002 -0.00002 2.78955 R7 2.59312 -0.00011 0.00000 -0.00011 -0.00011 2.59301 R8 2.06239 0.00001 0.00000 0.00003 0.00003 2.06242 R9 3.77945 0.01316 0.00000 0.00000 0.00000 3.77945 R10 2.80646 -0.00004 0.00000 0.00005 0.00005 2.80651 R11 2.05041 -0.00002 0.00000 -0.00010 -0.00010 2.05031 R12 2.72984 0.00004 0.00000 -0.00003 -0.00003 2.72981 R13 2.67995 -0.00001 0.00000 -0.00003 -0.00003 2.67992 R14 2.81027 -0.00009 0.00000 0.00000 0.00000 2.81027 R15 2.53376 0.00000 0.00000 0.00000 0.00000 2.53376 R16 2.53673 -0.00001 0.00000 -0.00002 -0.00002 2.53671 R17 2.04116 0.00000 0.00000 0.00000 0.00000 2.04116 R18 2.04084 0.00000 0.00000 0.00000 0.00000 2.04084 R19 2.04251 0.00000 0.00000 -0.00001 -0.00001 2.04251 R20 2.04172 0.00000 0.00000 0.00001 0.00001 2.04173 A1 2.09835 -0.00003 0.00000 0.00001 0.00001 2.09836 A2 2.11422 0.00000 0.00000 0.00001 0.00001 2.11423 A3 2.06477 0.00001 0.00000 -0.00002 -0.00002 2.06475 A4 2.11349 -0.00004 0.00000 -0.00006 -0.00006 2.11342 A5 2.11710 0.00007 0.00000 0.00010 0.00010 2.11720 A6 2.02908 -0.00004 0.00000 -0.00002 -0.00002 2.02906 A7 2.11831 -0.00006 0.00000 0.00005 0.00005 2.11837 A8 1.65771 -0.00029 0.00000 0.00019 0.00019 1.65790 A9 2.10587 0.00017 0.00000 0.00001 0.00001 2.10589 A10 1.65451 0.00043 0.00000 0.00016 0.00016 1.65467 A11 2.03805 -0.00009 0.00000 -0.00010 -0.00010 2.03795 A12 1.58950 -0.00028 0.00000 -0.00019 -0.00019 1.58930 A13 2.07078 -0.00012 0.00000 -0.00006 -0.00006 2.07073 A14 2.08017 0.00002 0.00000 -0.00003 -0.00003 2.08014 A15 2.12155 0.00008 0.00000 0.00010 0.00010 2.12165 A16 2.10101 -0.00120 0.00000 0.00009 0.00009 2.10111 A17 2.33542 0.00000 0.00000 0.00007 0.00007 2.33549 A18 2.02042 -0.00007 0.00000 0.00002 0.00002 2.02044 A19 2.10338 0.00003 0.00000 -0.00001 -0.00001 2.10338 A20 2.15919 0.00004 0.00000 -0.00001 -0.00001 2.15918 A21 2.02231 -0.00005 0.00000 -0.00006 -0.00006 2.02224 A22 2.11176 0.00003 0.00000 0.00005 0.00005 2.11181 A23 2.14891 0.00002 0.00000 0.00001 0.00001 2.14892 A24 2.15291 0.00000 0.00000 0.00001 0.00001 2.15292 A25 2.15835 0.00000 0.00000 -0.00001 -0.00001 2.15834 A26 1.97190 0.00000 0.00000 0.00000 0.00000 1.97190 A27 2.15659 0.00000 0.00000 0.00000 0.00000 2.15659 A28 2.15368 0.00000 0.00000 0.00001 0.00001 2.15369 A29 1.97292 0.00000 0.00000 -0.00001 -0.00001 1.97290 D1 -3.02400 0.00004 0.00000 -0.00012 -0.00012 -3.02412 D2 0.35756 0.00009 0.00000 -0.00019 -0.00019 0.35737 D3 -0.00038 -0.00005 0.00000 -0.00003 -0.00003 -0.00041 D4 -2.90201 0.00000 0.00000 -0.00009 -0.00009 -2.90211 D5 0.02194 -0.00006 0.00000 -0.00002 -0.00002 0.02192 D6 3.00946 -0.00017 0.00000 0.00010 0.00010 3.00956 D7 -3.00497 0.00003 0.00000 -0.00011 -0.00011 -3.00509 D8 -0.01745 -0.00008 0.00000 0.00000 0.00000 -0.01744 D9 -0.31566 -0.00010 0.00000 0.00047 0.00047 -0.31519 D10 2.80459 -0.00002 0.00000 0.00056 0.00056 2.80515 D11 3.05487 -0.00005 0.00000 0.00041 0.00041 3.05527 D12 -0.10807 0.00003 0.00000 0.00050 0.00050 -0.10757 D13 2.93850 -0.00015 0.00000 0.00017 0.00017 2.93867 D14 -0.04522 -0.00003 0.00000 0.00007 0.00007 -0.04515 D15 1.21569 -0.00047 0.00000 -0.00014 -0.00014 1.21555 D16 -1.76803 -0.00035 0.00000 -0.00025 -0.00025 -1.76827 D17 -0.42864 0.00001 0.00000 -0.00003 -0.00003 -0.42868 D18 2.87083 0.00013 0.00000 -0.00014 -0.00014 2.87069 D19 -1.08781 -0.00003 0.00000 0.00028 0.00028 -1.08753 D20 3.06399 0.00000 0.00000 0.00017 0.00017 3.06416 D21 1.02232 0.00009 0.00000 0.00028 0.00028 1.02260 D22 0.44426 -0.00001 0.00000 0.00032 0.00032 0.44459 D23 -2.67733 -0.00009 0.00000 0.00047 0.00047 -2.67686 D24 -2.91287 0.00014 0.00000 0.00014 0.00014 -2.91272 D25 0.24873 0.00006 0.00000 0.00029 0.00029 0.24902 D26 -1.23878 0.00048 0.00000 0.00022 0.00022 -1.23857 D27 1.92281 0.00040 0.00000 0.00036 0.00036 1.92318 D28 -1.92153 -0.00001 0.00000 -0.00073 -0.00073 -1.92226 D29 -0.07285 0.00008 0.00000 -0.00050 -0.00050 -0.07334 D30 3.09059 0.00000 0.00000 -0.00059 -0.00059 3.09000 D31 3.04803 0.00017 0.00000 -0.00065 -0.00065 3.04738 D32 -0.07172 0.00009 0.00000 -0.00074 -0.00074 -0.07246 D33 3.11399 0.00004 0.00000 -0.00023 -0.00023 3.11376 D34 -0.02833 0.00005 0.00000 -0.00008 -0.00008 -0.02841 D35 -0.00595 -0.00005 0.00000 -0.00007 -0.00007 -0.00602 D36 3.13492 -0.00004 0.00000 0.00008 0.00008 3.13500 D37 0.02281 -0.00004 0.00000 -0.00027 -0.00027 0.02254 D38 -3.12734 -0.00004 0.00000 -0.00027 -0.00027 -3.12761 D39 3.14148 0.00004 0.00000 -0.00018 -0.00018 3.14130 D40 -0.00868 0.00004 0.00000 -0.00017 -0.00017 -0.00885 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-2.365956D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3668 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4322 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,11) 2.4953 -DE/DX = 0.0044 ! ! R6 R(2,13) 1.4762 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3722 -DE/DX = -0.0001 ! ! R8 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R9 R(3,9) 2.0 -DE/DX = 0.0132 ! ! R10 R(3,12) 1.4851 -DE/DX = 0.0 ! ! R11 R(4,6) 1.085 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4446 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4182 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4871 -DE/DX = -0.0001 ! ! R15 R(12,17) 1.3408 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3424 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0801 -DE/DX = 0.0 ! ! R18 R(14,16) 1.08 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0809 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.2267 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1356 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3026 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.094 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.3009 -DE/DX = 0.0001 ! ! A6 A(8,2,13) 116.2578 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.3705 -DE/DX = -0.0001 ! ! A8 A(4,3,9) 94.9798 -DE/DX = -0.0003 ! ! A9 A(4,3,12) 120.6577 -DE/DX = 0.0002 ! ! A10 A(7,3,9) 94.7965 -DE/DX = 0.0004 ! ! A11 A(7,3,12) 116.7716 -DE/DX = -0.0001 ! ! A12 A(9,3,12) 91.0714 -DE/DX = -0.0003 ! ! A13 A(1,4,3) 118.6471 -DE/DX = -0.0001 ! ! A14 A(1,4,6) 119.1849 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.5558 -DE/DX = 0.0001 ! ! A16 A(3,9,11) 120.3792 -DE/DX = -0.0012 ! ! A17 A(9,11,10) 133.8095 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.7615 -DE/DX = -0.0001 ! ! A19 A(3,12,17) 120.515 -DE/DX = 0.0 ! ! A20 A(13,12,17) 123.7128 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.8696 -DE/DX = 0.0 ! ! A22 A(2,13,14) 120.9949 -DE/DX = 0.0 ! ! A23 A(12,13,14) 123.1235 -DE/DX = 0.0 ! ! A24 A(13,14,15) 123.3527 -DE/DX = 0.0 ! ! A25 A(13,14,16) 123.6643 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.9814 -DE/DX = 0.0 ! ! A27 A(12,17,18) 123.5635 -DE/DX = 0.0 ! ! A28 A(12,17,19) 123.3966 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0398 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -173.2622 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 20.4866 -DE/DX = 0.0001 ! ! D3 D(5,1,2,8) -0.0219 -DE/DX = -0.0001 ! ! D4 D(5,1,2,13) -166.2731 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.257 -DE/DX = -0.0001 ! ! D6 D(2,1,4,6) 172.4296 -DE/DX = -0.0002 ! ! D7 D(5,1,4,3) -172.1724 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.9997 -DE/DX = -0.0001 ! ! D9 D(1,2,13,12) -18.0858 -DE/DX = -0.0001 ! ! D10 D(1,2,13,14) 160.6914 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) 175.0309 -DE/DX = 0.0 ! ! D12 D(8,2,13,14) -6.1919 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 168.3634 -DE/DX = -0.0001 ! ! D14 D(7,3,4,6) -2.5907 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 69.6537 -DE/DX = -0.0005 ! ! D16 D(9,3,4,6) -101.3005 -DE/DX = -0.0004 ! ! D17 D(12,3,4,1) -24.5595 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) 164.4864 -DE/DX = 0.0001 ! ! D19 D(4,3,9,11) -62.3267 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) 175.5536 -DE/DX = 0.0 ! ! D21 D(12,3,9,11) 58.5744 -DE/DX = 0.0001 ! ! D22 D(4,3,12,13) 25.4544 -DE/DX = 0.0 ! ! D23 D(4,3,12,17) -153.3996 -DE/DX = -0.0001 ! ! D24 D(7,3,12,13) -166.895 -DE/DX = 0.0001 ! ! D25 D(7,3,12,17) 14.251 -DE/DX = 0.0001 ! ! D26 D(9,3,12,13) -70.9769 -DE/DX = 0.0005 ! ! D27 D(9,3,12,17) 110.1691 -DE/DX = 0.0004 ! ! D28 D(3,9,11,10) -110.0958 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) -4.1738 -DE/DX = 0.0001 ! ! D30 D(3,12,13,14) 177.0778 -DE/DX = 0.0 ! ! D31 D(17,12,13,2) 174.6393 -DE/DX = 0.0002 ! ! D32 D(17,12,13,14) -4.1091 -DE/DX = 0.0001 ! ! D33 D(3,12,17,18) 178.4184 -DE/DX = 0.0 ! ! D34 D(3,12,17,19) -1.6231 -DE/DX = 0.0 ! ! D35 D(13,12,17,18) -0.3408 -DE/DX = 0.0 ! ! D36 D(13,12,17,19) 179.6177 -DE/DX = 0.0 ! ! D37 D(2,13,14,15) 1.3072 -DE/DX = 0.0 ! ! D38 D(2,13,14,16) -179.1835 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 179.9934 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -0.4972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C8H8O2S1|QL2415|21-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.3141850344,0.4332922709,-0.0495506487|C,- 1.5577974906,1.7626800942,-0.253450531|C,-2.3372371567,-0.0916933235,- 2.1700370636|C,-1.7236162095,-0.5326082474,-1.0245886772|H,-0.71388503 14,0.0931554439,0.7946551524|H,-1.4145945797,-1.5661128836,-0.90771497 98|H,-2.4982216348,-0.7566205021,-3.0203569178|H,-1.1584658487,2.51847 33947,0.4230963904|O,-0.6944327346,0.758130115,-2.9309535452|O,0.08268 15865,3.2380316046,-2.5060226207|S,-0.0506498559,1.8513885949,-2.24022 23582|C,-3.0541875238,1.208703144,-2.192596388|C,-2.5977971172,2.21573 62992,-1.1980354131|C,-3.1028898707,3.457415392,-1.1266755369|H,-2.774 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2,0.00005734,0.00000169,-0.00000063,-0.00000110,0.00000912,-0.00002195 ,-0.00000146,0.00000991,0.00000367,0.00000401,-0.00000372,-0.00000818, -0.00001052,-0.01110271,-0.00575715,0.00514420,-0.00000257,0.00000631, 0.00000190,-0.00236102,-0.00014894,0.00311710,-0.00000755,-0.00000564, -0.00000203,0.00000399,-0.00001826,-0.00000528,-0.00000583,0.00000848, 0.00000317,0.00000293,0.00000183,-0.00000240,-0.00000399,0.00000027,0. 00000197,-0.00000233,-0.00000647,0.00000572,0.00000285,0.00000276,-0.0 0000297,0.00000328,0.00000213,0.00000013|||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 17:52:44 2017.