Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13832. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xy leneSO2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.57532 -2.3875 -1.60212 C -1.8724 -2.31711 -0.42503 C -1.41404 -1.06467 0.06833 C -1.69332 0.11275 -0.67253 C -2.42339 0.01074 -1.88821 C -2.85371 -1.21222 -2.34126 H 0.02092 -2.04034 1.01411 H -2.93088 -3.35512 -1.98589 H -1.65139 -3.22503 0.15598 C -0.84483 -1.41964 1.11461 C -1.39528 1.34877 -0.44721 H -2.63455 0.9296 -2.45529 H -3.41875 -1.29475 -3.28137 H -2.25464 1.97676 -0.3375 S -0.03581 0.56945 2.03566 O 1.12135 0.62927 3.23828 O -0.42688 1.59879 1.13904 H -0.7781 1.77939 -1.20784 H -1.45569 -1.84281 1.88446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.2429 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.2913 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 2.3365 estimate D2E/DX2 ! ! R15 R(10,19) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,17) 1.8752 estimate D2E/DX2 ! ! R18 R(11,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.67 estimate D2E/DX2 ! ! R20 R(15,17) 1.42 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 100.8442 estimate D2E/DX2 ! ! A9 A(4,3,10) 140.0599 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 131.1312 estimate D2E/DX2 ! ! A12 A(5,4,11) 109.6585 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 117.2053 estimate D2E/DX2 ! ! A20 A(3,10,15) 104.3167 estimate D2E/DX2 ! ! A21 A(3,10,19) 117.2053 estimate D2E/DX2 ! ! A22 A(7,10,15) 104.5192 estimate D2E/DX2 ! ! A23 A(7,10,19) 107.4624 estimate D2E/DX2 ! ! A24 A(15,10,19) 104.5206 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.2236 estimate D2E/DX2 ! ! A26 A(4,11,17) 113.2303 estimate D2E/DX2 ! ! A27 A(4,11,18) 113.2236 estimate D2E/DX2 ! ! A28 A(14,11,17) 104.464 estimate D2E/DX2 ! ! A29 A(14,11,18) 107.454 estimate D2E/DX2 ! ! A30 A(17,11,18) 104.465 estimate D2E/DX2 ! ! A31 A(10,15,16) 123.6618 estimate D2E/DX2 ! ! A32 A(10,15,17) 105.8332 estimate D2E/DX2 ! ! A33 A(16,15,17) 128.2847 estimate D2E/DX2 ! ! A34 A(11,17,15) 125.4287 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9874 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0009 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9943 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.9973 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.0011 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 65.0315 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 179.9995 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -65.0307 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -114.9746 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -0.0066 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 114.9632 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9929 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0091 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -118.681 estimate D2E/DX2 ! ! D28 D(3,4,11,17) 0.001 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 118.6844 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 61.3225 estimate D2E/DX2 ! ! D31 D(5,4,11,17) -179.9954 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -61.3121 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -164.2707 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 0.0108 estimate D2E/DX2 ! ! D39 D(7,10,15,16) -40.6638 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 123.6177 estimate D2E/DX2 ! ! D41 D(19,10,15,16) 72.1217 estimate D2E/DX2 ! ! D42 D(19,10,15,17) -123.5967 estimate D2E/DX2 ! ! D43 D(4,11,17,15) 0.0074 estimate D2E/DX2 ! ! D44 D(14,11,17,15) 123.6405 estimate D2E/DX2 ! ! D45 D(18,11,17,15) -123.6264 estimate D2E/DX2 ! ! D46 D(10,15,17,11) -0.0113 estimate D2E/DX2 ! ! D47 D(16,15,17,11) 163.2945 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575318 -2.387501 -1.602116 2 6 0 -1.872400 -2.317112 -0.425029 3 6 0 -1.414041 -1.064667 0.068333 4 6 0 -1.693317 0.112750 -0.672532 5 6 0 -2.423385 0.010745 -1.888213 6 6 0 -2.853708 -1.212216 -2.341263 7 1 0 0.020922 -2.040345 1.014114 8 1 0 -2.930881 -3.355119 -1.985886 9 1 0 -1.651388 -3.225029 0.155979 10 6 0 -0.844831 -1.419641 1.114607 11 6 0 -1.395281 1.348771 -0.447208 12 1 0 -2.634553 0.929599 -2.455288 13 1 0 -3.418753 -1.294746 -3.281374 14 1 0 -2.254637 1.976761 -0.337499 15 16 0 -0.035807 0.569453 2.035656 16 8 0 1.121354 0.629275 3.238278 17 8 0 -0.426879 1.598792 1.139039 18 1 0 -0.778100 1.779391 -1.207835 19 1 0 -1.455693 -1.842806 1.884464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 3.702113 2.394243 1.976251 3.227879 4.313364 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.363320 2.057142 1.242859 2.502402 3.681680 11 C 4.084853 3.696867 2.467958 1.291257 2.218966 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.555093 4.311740 3.181444 1.975314 2.509664 15 S 5.331611 4.214297 2.905209 3.207834 4.627033 16 O 6.796745 5.573471 4.398434 4.845989 6.263280 17 O 5.293416 4.457594 3.035608 2.663452 3.958812 18 H 4.555045 4.311799 3.181461 1.975314 2.509579 19 H 3.702228 2.394236 1.976251 3.227831 4.313371 6 7 8 9 10 6 C 0.000000 7 H 4.495313 0.000000 8 H 2.173542 4.409283 0.000000 9 H 3.425376 2.221822 2.498322 0.000000 10 C 4.002705 1.070000 4.208413 2.197482 0.000000 11 C 3.503299 3.953125 5.181909 4.620505 3.225890 12 H 2.156015 5.282884 4.320528 5.004624 4.633162 13 H 1.099953 5.553242 2.482226 4.320297 5.095618 14 H 3.813598 4.810630 5.621693 5.259852 3.953696 15 S 5.502029 2.803178 6.321117 4.532260 2.336524 16 O 7.093904 3.644822 7.719320 5.660771 3.545972 17 O 5.089574 3.668712 6.369963 5.072976 3.047331 18 H 3.813465 4.490643 5.621657 5.259928 3.953732 19 H 4.495426 1.725376 4.409408 2.221822 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.396641 0.000000 13 H 4.372083 2.499019 0.000000 14 H 1.070000 2.392889 4.552397 0.000000 15 S 2.936004 5.201132 6.571938 3.540563 0.000000 16 O 4.520391 6.827425 8.174368 5.098942 1.670000 17 O 1.875231 4.270929 6.071567 2.379858 1.420000 18 H 1.070000 2.392636 4.552244 1.725283 3.540506 19 H 3.953038 5.282934 5.553364 4.490492 2.803200 16 17 18 19 16 O 0.000000 17 O 2.782768 0.000000 18 H 4.969770 2.379872 0.000000 19 H 3.819054 3.668613 4.810588 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 -3.017169 -1.027449 -0.028120 2 6 0 -1.735026 -1.516206 0.014419 3 6 0 -0.624148 -0.628588 0.028562 4 6 0 -0.858451 0.770476 -0.001534 5 6 0 -2.196471 1.249100 -0.045229 6 6 0 -3.250564 0.368885 -0.058280 7 1 0 0.453160 -2.073969 -0.781285 8 1 0 -3.878132 -1.711999 -0.039219 9 1 0 -1.544073 -2.599585 0.038036 10 6 0 0.319872 -1.436065 0.067369 11 6 0 -0.039827 1.769064 0.003097 12 1 0 -2.367419 2.335697 -0.068515 13 1 0 -4.286982 0.735754 -0.092076 14 1 0 -0.159922 2.409160 0.852070 15 16 0 2.230089 -0.090827 0.094773 16 8 0 3.766470 -0.658037 -0.231887 17 8 0 1.760952 1.248977 0.059642 18 1 0 -0.114288 2.379746 -0.872359 19 1 0 0.407562 -2.044398 0.943235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4390725 0.6117761 0.4932714 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 334.3126272751 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) = 0.216795954890 A.U. after 27 cycles NFock= 26 Conv=0.52D-08 -V/T= 1.0063 ********************************************************************** 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 -- -1.16792 -1.15034 -1.09444 -1.03351 -0.96375 Alpha occ. eigenvalues -- -0.90842 -0.84993 -0.80412 -0.77670 -0.69615 Alpha occ. eigenvalues -- -0.63143 -0.61446 -0.61167 -0.60939 -0.55987 Alpha occ. eigenvalues -- -0.55746 -0.53467 -0.53003 -0.52576 -0.52177 Alpha occ. eigenvalues -- -0.47534 -0.46055 -0.45843 -0.40571 -0.38977 Alpha occ. eigenvalues -- -0.36868 -0.36342 -0.33753 -0.28189 Alpha virt. eigenvalues -- -0.05679 -0.04243 -0.00514 0.00548 0.03238 Alpha virt. eigenvalues -- 0.07727 0.08211 0.13327 0.14102 0.16365 Alpha virt. eigenvalues -- 0.16778 0.17731 0.18028 0.18367 0.19173 Alpha virt. eigenvalues -- 0.19401 0.20154 0.20774 0.21410 0.21804 Alpha virt. eigenvalues -- 0.21904 0.22145 0.22612 0.24571 0.24824 Alpha virt. eigenvalues -- 0.25705 0.25745 0.29029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.082113 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.251804 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.719492 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.261408 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.092175 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.200977 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.795050 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858189 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836653 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.735669 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.948841 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860133 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846599 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856051 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.798756 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.674874 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.528880 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857562 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.794777 Mulliken charges: 1 1 C -0.082113 2 C -0.251804 3 C 0.280508 4 C -0.261408 5 C -0.092175 6 C -0.200977 7 H 0.204950 8 H 0.141811 9 H 0.163347 10 C -0.735669 11 C 0.051159 12 H 0.139867 13 H 0.153401 14 H 0.143949 15 S 1.201244 16 O -0.674874 17 O -0.528880 18 H 0.142438 19 H 0.205223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059699 2 C -0.088457 3 C 0.280508 4 C -0.261408 5 C 0.047692 6 C -0.047576 10 C -0.325495 11 C 0.337546 15 S 1.201244 16 O -0.674874 17 O -0.528880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0797 Y= 1.9610 Z= 0.6260 Tot= 5.4809 N-N= 3.343126272751D+02 E-N=-5.966280347878D+02 KE=-3.419738014948D+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 -0.006454309 -0.006383547 -0.009430437 2 6 -0.031913869 -0.027117012 -0.047649424 3 6 -0.125277492 0.073323437 -0.228841445 4 6 -0.033698406 -0.200598236 -0.011934246 5 6 -0.011732110 -0.011852719 -0.017155277 6 6 -0.006040130 -0.007312928 -0.008507276 7 1 0.023044458 -0.004571501 0.010048230 8 1 0.001292915 0.004370070 0.001141807 9 1 -0.004384168 -0.002183252 -0.006962932 10 6 0.160340750 0.003342072 0.260740524 11 6 0.068118075 0.181592824 0.068491835 12 1 -0.001267601 -0.005630312 -0.000865377 13 1 0.002853297 0.000451076 0.004699882 14 1 -0.007442632 0.025137640 0.024354990 15 16 0.093303076 -0.045796814 0.136765526 16 8 -0.095930238 -0.018170687 -0.109055519 17 8 -0.051263789 0.020871526 -0.093646868 18 1 0.028824939 0.020154293 0.001855920 19 1 -0.002372767 0.000374068 0.025950088 ------------------------------------------------------------------- Cartesian Forces: Max 0.260740524 RMS 0.075239885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.319942632 RMS 0.045766887 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01321 0.01499 0.01989 0.01992 0.02130 Eigenvalues --- 0.02158 0.02173 0.02276 0.02399 0.02442 Eigenvalues --- 0.02932 0.03342 0.06050 0.06923 0.07646 Eigenvalues --- 0.08101 0.08615 0.09541 0.10440 0.12073 Eigenvalues --- 0.12276 0.12644 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22440 0.23274 0.23829 Eigenvalues --- 0.24047 0.24563 0.25000 0.33645 0.33659 Eigenvalues --- 0.33683 0.33687 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38678 0.39757 0.39901 0.42074 Eigenvalues --- 0.42722 0.48489 0.49800 0.67353 0.83162 Eigenvalues --- 1.07505 RFO step: Lambda=-2.50150130D-01 EMin= 1.32091182D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.05776659 RMS(Int)= 0.00095587 Iteration 2 RMS(Cart)= 0.00155341 RMS(Int)= 0.00018838 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00018838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00549 0.00000 0.00337 0.00330 2.59752 R2 2.67590 -0.00986 0.00000 -0.00918 -0.00930 2.66660 R3 2.07869 -0.00466 0.00000 -0.00414 -0.00414 2.07455 R4 2.68721 0.06819 0.00000 0.05408 0.05412 2.74133 R5 2.07933 -0.00276 0.00000 -0.00245 -0.00245 2.07688 R6 2.68127 -0.00480 0.00000 0.00303 0.00339 2.68466 R7 2.34866 0.31994 0.00000 0.15278 0.15291 2.50157 R8 2.68666 0.03290 0.00000 0.02595 0.02602 2.71268 R9 2.44012 0.22634 0.00000 0.12675 0.12697 2.56709 R10 2.59524 0.00276 0.00000 0.00084 0.00079 2.59602 R11 2.07909 -0.00401 0.00000 -0.00356 -0.00356 2.07553 R12 2.07861 -0.00552 0.00000 -0.00490 -0.00490 2.07371 R13 2.02201 0.02035 0.00000 0.01704 0.01704 2.03905 R14 4.41539 -0.03951 0.00000 -0.06795 -0.06813 4.34726 R15 2.02201 0.01988 0.00000 0.01664 0.01664 2.03865 R16 2.02201 0.02323 0.00000 0.01945 0.01945 2.04145 R17 3.54367 -0.06203 0.00000 -0.09275 -0.09278 3.45089 R18 2.02201 0.02342 0.00000 0.01960 0.01960 2.04161 R19 3.15584 -0.14566 0.00000 -0.11718 -0.11718 3.03866 R20 2.68341 0.05558 0.00000 0.01882 0.01859 2.70201 A1 2.10096 -0.00027 0.00000 -0.00143 -0.00155 2.09941 A2 2.10570 0.00075 0.00000 0.00150 0.00156 2.10726 A3 2.07652 -0.00048 0.00000 -0.00007 -0.00001 2.07651 A4 2.10330 0.01171 0.00000 0.01591 0.01596 2.11925 A5 2.10981 -0.01423 0.00000 -0.01859 -0.01862 2.09119 A6 2.07008 0.00252 0.00000 0.00268 0.00266 2.07274 A7 2.07862 -0.02349 0.00000 -0.02514 -0.02507 2.05355 A8 1.76006 0.08516 0.00000 0.07944 0.07914 1.83920 A9 2.44451 -0.06167 0.00000 -0.05431 -0.05407 2.39044 A10 2.08061 0.00081 0.00000 -0.00041 -0.00040 2.08022 A11 2.28867 -0.02384 0.00000 -0.01523 -0.01486 2.27381 A12 1.91390 0.02303 0.00000 0.01564 0.01526 1.92916 A13 2.10235 0.01236 0.00000 0.01451 0.01460 2.11695 A14 2.07073 -0.00178 0.00000 -0.00166 -0.00170 2.06903 A15 2.11010 -0.01059 0.00000 -0.01285 -0.01290 2.09721 A16 2.10053 -0.00112 0.00000 -0.00344 -0.00354 2.09699 A17 2.07699 0.00060 0.00000 0.00177 0.00182 2.07881 A18 2.10566 0.00052 0.00000 0.00167 0.00172 2.10738 A19 2.04562 0.00552 0.00000 0.00782 0.00794 2.05356 A20 1.82067 0.01498 0.00000 0.02356 0.02358 1.84424 A21 2.04562 0.00642 0.00000 0.01004 0.01012 2.05574 A22 1.82420 -0.01414 0.00000 -0.02090 -0.02107 1.80313 A23 1.87557 -0.00114 0.00000 -0.00274 -0.00315 1.87242 A24 1.82423 -0.01664 0.00000 -0.02511 -0.02525 1.79898 A25 1.97612 0.01820 0.00000 0.02516 0.02484 2.00096 A26 1.97624 0.00303 0.00000 0.00549 0.00588 1.98213 A27 1.97612 0.01684 0.00000 0.02342 0.02310 1.99922 A28 1.82324 -0.02182 0.00000 -0.03190 -0.03201 1.79123 A29 1.87543 -0.00161 0.00000 -0.00060 -0.00151 1.87391 A30 1.82326 -0.02033 0.00000 -0.02963 -0.02978 1.79348 A31 2.15831 -0.03148 0.00000 -0.02766 -0.02741 2.13090 A32 1.84714 0.02350 0.00000 0.01134 0.01077 1.85791 A33 2.23899 0.00592 0.00000 0.01210 0.01227 2.25126 A34 2.18914 0.04399 0.00000 0.02915 0.02869 2.21784 D1 -0.00019 0.00003 0.00000 0.00012 0.00012 -0.00007 D2 -3.14154 0.00003 0.00000 0.00007 0.00007 -3.14147 D3 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D4 0.00016 -0.00001 0.00000 -0.00002 -0.00002 0.00014 D5 -0.00005 0.00001 0.00000 0.00005 0.00005 0.00000 D6 -3.14148 -0.00004 0.00000 -0.00010 -0.00010 -3.14158 D7 3.14144 0.00005 0.00000 0.00014 0.00014 3.14157 D8 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D9 0.00030 -0.00004 0.00000 -0.00019 -0.00019 0.00011 D10 -3.14137 0.00003 0.00000 0.00012 0.00013 -3.14124 D11 -3.14153 -0.00003 0.00000 -0.00015 -0.00015 3.14151 D12 -0.00002 0.00003 0.00000 0.00017 0.00017 0.00016 D13 -0.00017 0.00000 0.00000 0.00009 0.00009 -0.00007 D14 3.14149 0.00026 0.00000 0.00081 0.00080 -3.14090 D15 3.14155 -0.00011 0.00000 -0.00040 -0.00037 3.14118 D16 0.00002 0.00015 0.00000 0.00032 0.00034 0.00036 D17 1.13501 0.00555 0.00000 0.00783 0.00779 1.14280 D18 3.14158 0.00117 0.00000 0.00216 0.00215 -3.13945 D19 -1.13500 -0.00583 0.00000 -0.00757 -0.00754 -1.14254 D20 -2.00668 0.00564 0.00000 0.00826 0.00821 -1.99848 D21 -0.00011 0.00126 0.00000 0.00259 0.00257 0.00245 D22 2.00649 -0.00574 0.00000 -0.00714 -0.00712 1.99936 D23 -0.00007 0.00005 0.00000 0.00008 0.00008 0.00001 D24 -3.14138 0.00006 0.00000 0.00014 0.00014 -3.14124 D25 3.14147 -0.00016 0.00000 -0.00050 -0.00050 3.14097 D26 0.00016 -0.00015 0.00000 -0.00044 -0.00043 -0.00028 D27 -2.07137 0.01245 0.00000 0.01800 0.01819 -2.05318 D28 0.00002 -0.00069 0.00000 -0.00150 -0.00148 -0.00146 D29 2.07143 -0.01287 0.00000 -0.01930 -0.01946 2.05197 D30 1.07028 0.01269 0.00000 0.01867 0.01885 1.08913 D31 -3.14151 -0.00045 0.00000 -0.00083 -0.00082 3.14085 D32 -1.07010 -0.01263 0.00000 -0.01863 -0.01881 -1.08890 D33 0.00018 -0.00005 0.00000 -0.00015 -0.00015 0.00003 D34 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D35 3.14149 -0.00006 0.00000 -0.00021 -0.00021 3.14127 D36 -0.00027 -0.00001 0.00000 -0.00005 -0.00005 -0.00033 D37 -2.86706 0.00237 0.00000 0.00696 0.00688 -2.86019 D38 0.00019 -0.00217 0.00000 -0.00438 -0.00442 -0.00423 D39 -0.70972 0.00908 0.00000 0.01719 0.01690 -0.69282 D40 2.15754 0.00455 0.00000 0.00584 0.00560 2.16314 D41 1.25876 -0.00418 0.00000 -0.00377 -0.00356 1.25521 D42 -2.15717 -0.00871 0.00000 -0.01512 -0.01485 -2.17202 D43 0.00013 -0.00110 0.00000 -0.00208 -0.00208 -0.00195 D44 2.15793 0.00830 0.00000 0.01049 0.01013 2.16807 D45 -2.15769 -0.00982 0.00000 -0.01404 -0.01367 -2.17135 D46 -0.00020 0.00210 0.00000 0.00417 0.00428 0.00408 D47 2.85003 -0.01042 0.00000 -0.01631 -0.01651 2.83351 Item Value Threshold Converged? Maximum Force 0.319943 0.000450 NO RMS Force 0.045767 0.000300 NO Maximum Displacement 0.208112 0.001800 NO RMS Displacement 0.057857 0.001200 NO Predicted change in Energy=-1.079762D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.608310 -2.411184 -1.652204 2 6 0 -1.905442 -2.354785 -0.472300 3 6 0 -1.422472 -1.095082 0.060877 4 6 0 -1.701082 0.084727 -0.679872 5 6 0 -2.438175 -0.017119 -1.907449 6 6 0 -2.877577 -1.230948 -2.377292 7 1 0 0.093917 -2.006227 1.115962 8 1 0 -2.968525 -3.370777 -2.045401 9 1 0 -1.699974 -3.278836 0.086086 10 6 0 -0.800000 -1.406109 1.187006 11 6 0 -1.376626 1.378981 -0.424908 12 1 0 -2.647384 0.901602 -2.471804 13 1 0 -3.440352 -1.298399 -3.316940 14 1 0 -2.222426 2.036286 -0.284917 15 16 0 -0.033564 0.586468 2.043972 16 8 0 1.091800 0.646593 3.190957 17 8 0 -0.435255 1.604292 1.123580 18 1 0 -0.733162 1.834304 -1.163720 19 1 0 -1.392085 -1.807435 1.994592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374546 0.000000 3 C 2.464342 1.450651 0.000000 4 C 2.828085 2.456842 1.420663 0.000000 5 C 2.413637 2.794305 2.463323 1.435487 0.000000 6 C 1.411104 2.415999 2.842614 2.448750 1.373757 7 H 3.889571 2.577112 2.059812 3.289245 4.416906 8 H 1.097806 2.153377 3.464892 3.925760 3.398136 9 H 2.144655 1.099037 2.201459 3.449674 3.893317 10 C 3.513015 2.208005 1.323773 2.553385 3.766770 11 C 4.169970 3.771326 2.521721 1.358444 2.296499 12 H 3.412891 3.892628 3.449873 2.184900 1.098323 13 H 2.168393 3.400569 3.939901 3.448510 2.152371 14 H 4.668873 4.406484 3.250380 2.058245 2.625953 15 S 5.410817 4.299596 2.947769 3.232907 4.664782 16 O 6.818872 5.604568 4.376345 4.806163 6.236583 17 O 5.343332 4.514707 3.064402 2.676534 3.978416 18 H 4.666794 4.404631 3.249014 2.057182 2.624494 19 H 3.891379 2.578504 2.060976 3.290671 4.418762 6 7 8 9 10 6 C 0.000000 7 H 4.651200 0.000000 8 H 2.167323 4.608120 0.000000 9 H 3.413037 2.428626 2.482119 0.000000 10 C 4.129313 1.079017 4.360147 2.351401 0.000000 11 C 3.588368 3.999551 5.265011 4.696906 3.269172 12 H 2.147019 5.370499 4.305598 4.991637 4.703748 13 H 1.097362 5.713378 2.476728 4.304838 5.221933 14 H 3.934727 4.865164 5.735181 5.353608 4.004989 15 S 5.562282 2.756723 6.402871 4.642285 2.300473 16 O 7.091298 3.512667 7.748867 5.730900 3.436322 17 O 5.124415 3.649100 6.419596 5.149839 3.033080 18 H 3.932816 4.542102 5.732982 5.351723 4.003830 19 H 4.653213 1.737732 4.609853 2.429447 1.078806 11 12 13 14 15 11 C 0.000000 12 H 2.456115 0.000000 13 H 4.448728 2.486576 0.000000 14 H 1.080290 2.500114 4.668686 0.000000 15 S 2.920146 5.227197 6.625579 3.509532 0.000000 16 O 4.438918 6.790683 8.165544 4.999704 1.607991 17 O 1.826132 4.279494 6.097084 2.316131 1.429840 18 H 1.080374 2.499052 4.666804 1.740977 3.512238 19 H 4.000932 5.372462 5.715495 4.545307 2.752960 16 17 18 19 16 O 0.000000 17 O 2.742832 0.000000 18 H 4.868712 2.318059 0.000000 19 H 3.690965 3.648844 4.865324 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 -3.080257 -1.001249 -0.027656 2 6 0 -1.805773 -1.514486 0.013002 3 6 0 -0.641893 -0.648719 0.027883 4 6 0 -0.863192 0.754306 -0.000948 5 6 0 -2.209757 1.249892 -0.043091 6 6 0 -3.284763 0.394670 -0.055994 7 1 0 0.573170 -2.098188 -0.787892 8 1 0 -3.953125 -1.666951 -0.038592 9 1 0 -1.655432 -2.602974 0.034753 10 6 0 0.400968 -1.463130 0.067284 11 6 0 0.023392 1.783538 0.003532 12 1 0 -2.368691 2.336425 -0.065445 13 1 0 -4.310473 0.783358 -0.088304 14 1 0 -0.048756 2.436559 0.861079 15 16 0 2.253447 -0.099430 0.095942 16 8 0 3.726507 -0.652382 -0.235677 17 8 0 1.767382 1.244709 0.057584 18 1 0 -0.006831 2.405807 -0.879121 19 1 0 0.531532 -2.070694 0.949124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4229491 0.6026883 0.4867674 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 332.4835507824 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000523 -0.000432 0.002737 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) = 0.114633616511 A.U. after 19 cycles NFock= 18 Conv=0.75D-08 -V/T= 1.0034 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 -0.002451888 -0.005696363 -0.002806499 2 6 -0.011082471 0.000368764 -0.018606985 3 6 -0.072335014 0.014280598 -0.125497621 4 6 -0.019028183 -0.114409950 -0.006330108 5 6 -0.001185622 -0.003711050 -0.001102845 6 6 -0.004432626 -0.002309648 -0.006931868 7 1 0.010468950 -0.000208341 0.003539955 8 1 0.001256486 0.003178375 0.001365029 9 1 -0.001561985 0.003061835 -0.003359596 10 6 0.091343048 0.034796131 0.135783250 11 6 0.051153009 0.097882450 0.057628905 12 1 -0.000153016 -0.004202404 0.000719671 13 1 0.002158948 0.000597887 0.003500418 14 1 -0.003052145 0.012378351 0.018459578 15 16 0.077540203 -0.045311071 0.119498343 16 8 -0.081291952 -0.019779611 -0.092826112 17 8 -0.055126498 0.016644072 -0.098444872 18 1 0.019152948 0.009355688 0.004109779 19 1 -0.001372191 0.003084287 0.011301578 ------------------------------------------------------------------- Cartesian Forces: Max 0.135783250 RMS 0.047952794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153998187 RMS 0.026313422 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-01 DEPred=-1.08D-01 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1409D-01 Trust test= 9.46D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10060124 RMS(Int)= 0.01155165 Iteration 2 RMS(Cart)= 0.01724678 RMS(Int)= 0.00114154 Iteration 3 RMS(Cart)= 0.00012868 RMS(Int)= 0.00113774 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00113774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59752 0.00055 0.00659 0.00000 0.00617 2.60369 R2 2.66660 -0.00384 -0.01861 0.00000 -0.01934 2.64726 R3 2.07455 -0.00368 -0.00827 0.00000 -0.00827 2.06628 R4 2.74133 0.01478 0.10824 0.00000 0.10852 2.84986 R5 2.07688 -0.00457 -0.00490 0.00000 -0.00490 2.07198 R6 2.68466 -0.01456 0.00679 0.00000 0.00905 2.69372 R7 2.50157 0.15400 0.30581 0.00000 0.30657 2.80814 R8 2.71268 0.00709 0.05203 0.00000 0.05242 2.76510 R9 2.56709 0.11732 0.25393 0.00000 0.25513 2.82222 R10 2.59602 0.00095 0.00158 0.00000 0.00126 2.59729 R11 2.07553 -0.00386 -0.00713 0.00000 -0.00713 2.06840 R12 2.07371 -0.00414 -0.00979 0.00000 -0.00979 2.06392 R13 2.03905 0.00856 0.03408 0.00000 0.03408 2.07313 R14 4.34726 -0.04706 -0.13625 0.00000 -0.13731 4.20995 R15 2.03865 0.00807 0.03328 0.00000 0.03328 2.07193 R16 2.04145 0.01231 0.03889 0.00000 0.03889 2.08034 R17 3.45089 -0.06938 -0.18557 0.00000 -0.18598 3.26491 R18 2.04161 0.01254 0.03921 0.00000 0.03921 2.08082 R19 3.03866 -0.12385 -0.23436 0.00000 -0.23436 2.80430 R20 2.70201 0.04891 0.03719 0.00000 0.03577 2.73778 A1 2.09941 -0.00282 -0.00310 0.00000 -0.00381 2.09560 A2 2.10726 0.00133 0.00312 0.00000 0.00347 2.11073 A3 2.07651 0.00149 -0.00002 0.00000 0.00034 2.07685 A4 2.11925 0.00675 0.03192 0.00000 0.03226 2.15151 A5 2.09119 -0.00491 -0.03724 0.00000 -0.03741 2.05378 A6 2.07274 -0.00184 0.00532 0.00000 0.00515 2.07789 A7 2.05355 -0.00704 -0.05014 0.00000 -0.04981 2.00374 A8 1.83920 0.04228 0.15828 0.00000 0.15614 1.99534 A9 2.39044 -0.03524 -0.10814 0.00000 -0.10633 2.28411 A10 2.08022 0.00142 -0.00079 0.00000 -0.00069 2.07953 A11 2.27381 -0.01191 -0.02972 0.00000 -0.02737 2.24643 A12 1.92916 0.01049 0.03052 0.00000 0.02806 1.95722 A13 2.11695 0.00542 0.02920 0.00000 0.02974 2.14670 A14 2.06903 -0.00081 -0.00341 0.00000 -0.00368 2.06535 A15 2.09721 -0.00460 -0.02579 0.00000 -0.02606 2.07114 A16 2.09699 -0.00373 -0.00708 0.00000 -0.00769 2.08930 A17 2.07881 0.00222 0.00365 0.00000 0.00395 2.08277 A18 2.10738 0.00150 0.00344 0.00000 0.00374 2.11112 A19 2.05356 0.00052 0.01587 0.00000 0.01650 2.07006 A20 1.84424 0.01458 0.04715 0.00000 0.04721 1.89146 A21 2.05574 0.00138 0.02023 0.00000 0.02066 2.07639 A22 1.80313 -0.00894 -0.04215 0.00000 -0.04309 1.76004 A23 1.87242 0.00132 -0.00630 0.00000 -0.00875 1.86367 A24 1.79898 -0.01171 -0.05050 0.00000 -0.05124 1.74774 A25 2.00096 0.01038 0.04968 0.00000 0.04769 2.04865 A26 1.98213 0.00455 0.01177 0.00000 0.01382 1.99594 A27 1.99922 0.00874 0.04619 0.00000 0.04414 2.04336 A28 1.79123 -0.01562 -0.06403 0.00000 -0.06440 1.72682 A29 1.87391 0.00113 -0.00302 0.00000 -0.00828 1.86563 A30 1.79348 -0.01398 -0.05955 0.00000 -0.06009 1.73339 A31 2.13090 -0.02499 -0.05482 0.00000 -0.05326 2.07764 A32 1.85791 0.00505 0.02154 0.00000 0.01812 1.87602 A33 2.25126 0.01699 0.02453 0.00000 0.02552 2.27678 A34 2.21784 0.02295 0.05738 0.00000 0.05447 2.27230 D1 -0.00007 0.00005 0.00024 0.00000 0.00025 0.00018 D2 -3.14147 0.00003 0.00014 0.00000 0.00016 -3.14131 D3 3.14154 0.00002 0.00006 0.00000 0.00006 -3.14158 D4 0.00014 -0.00001 -0.00003 0.00000 -0.00003 0.00011 D5 0.00000 0.00002 0.00010 0.00000 0.00010 0.00010 D6 -3.14158 -0.00005 -0.00021 0.00000 -0.00021 3.14139 D7 3.14157 0.00006 0.00028 0.00000 0.00028 -3.14133 D8 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00004 D9 0.00011 -0.00007 -0.00038 0.00000 -0.00037 -0.00027 D10 -3.14124 0.00003 0.00026 0.00000 0.00028 -3.14097 D11 3.14151 -0.00005 -0.00029 0.00000 -0.00029 3.14122 D12 0.00016 0.00005 0.00035 0.00000 0.00036 0.00052 D13 -0.00007 0.00002 0.00019 0.00000 0.00017 0.00009 D14 -3.14090 0.00037 0.00159 0.00000 0.00150 -3.13940 D15 3.14118 -0.00010 -0.00073 0.00000 -0.00056 3.14061 D16 0.00036 0.00025 0.00067 0.00000 0.00077 0.00112 D17 1.14280 0.00203 0.01558 0.00000 0.01530 1.15810 D18 -3.13945 0.00137 0.00429 0.00000 0.00423 -3.13523 D19 -1.14254 -0.00229 -0.01508 0.00000 -0.01488 -1.15742 D20 -1.99848 0.00214 0.01641 0.00000 0.01606 -1.98242 D21 0.00245 0.00149 0.00513 0.00000 0.00498 0.00744 D22 1.99936 -0.00217 -0.01424 0.00000 -0.01413 1.98524 D23 0.00001 0.00005 0.00016 0.00000 0.00016 0.00017 D24 -3.14124 0.00007 0.00028 0.00000 0.00028 -3.14096 D25 3.14097 -0.00024 -0.00099 0.00000 -0.00098 3.13999 D26 -0.00028 -0.00022 -0.00087 0.00000 -0.00086 -0.00114 D27 -2.05318 0.00888 0.03639 0.00000 0.03741 -2.01577 D28 -0.00146 -0.00077 -0.00295 0.00000 -0.00282 -0.00427 D29 2.05197 -0.00945 -0.03893 0.00000 -0.03982 2.01215 D30 1.08913 0.00920 0.03770 0.00000 0.03867 1.12780 D31 3.14085 -0.00045 -0.00164 0.00000 -0.00155 3.13930 D32 -1.08890 -0.00913 -0.03761 0.00000 -0.03856 -1.12746 D33 0.00003 -0.00007 -0.00030 0.00000 -0.00030 -0.00027 D34 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D35 3.14127 -0.00009 -0.00042 0.00000 -0.00042 3.14085 D36 -0.00033 -0.00003 -0.00011 0.00000 -0.00011 -0.00043 D37 -2.86019 0.00281 0.01375 0.00000 0.01322 -2.84697 D38 -0.00423 -0.00274 -0.00884 0.00000 -0.00904 -0.01328 D39 -0.69282 0.00589 0.03380 0.00000 0.03203 -0.66078 D40 2.16314 0.00033 0.01120 0.00000 0.00977 2.17291 D41 1.25521 0.00019 -0.00711 0.00000 -0.00585 1.24936 D42 -2.17202 -0.00537 -0.02971 0.00000 -0.02811 -2.20014 D43 -0.00195 -0.00148 -0.00415 0.00000 -0.00421 -0.00616 D44 2.16807 0.00325 0.02027 0.00000 0.01806 2.18613 D45 -2.17135 -0.00530 -0.02733 0.00000 -0.02507 -2.19643 D46 0.00408 0.00285 0.00856 0.00000 0.00916 0.01325 D47 2.83351 -0.01275 -0.03302 0.00000 -0.03431 2.79921 Item Value Threshold Converged? Maximum Force 0.153998 0.000450 NO RMS Force 0.026313 0.000300 NO Maximum Displacement 0.396427 0.001800 NO RMS Displacement 0.115985 0.001200 NO Predicted change in Energy=-4.578776D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675882 -2.460180 -1.754471 2 6 0 -1.973403 -2.432702 -0.569508 3 6 0 -1.439852 -1.163921 0.046787 4 6 0 -1.716643 0.022664 -0.693026 5 6 0 -2.467902 -0.076825 -1.944722 6 6 0 -2.926143 -1.270107 -2.449833 7 1 0 0.236753 -1.916270 1.310006 8 1 0 -3.045581 -3.402887 -2.167035 9 1 0 -1.799727 -3.386978 -0.058247 10 6 0 -0.711188 -1.364307 1.326282 11 6 0 -1.337026 1.431594 -0.374882 12 1 0 -2.672453 0.842559 -2.502337 13 1 0 -3.484024 -1.305830 -3.388101 14 1 0 -2.152954 2.142335 -0.172334 15 16 0 -0.026138 0.623435 2.062986 16 8 0 1.032725 0.681113 3.101087 17 8 0 -0.449342 1.615674 1.095878 18 1 0 -0.641452 1.931664 -1.066677 19 1 0 -1.266463 -1.714679 2.204372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377813 0.000000 3 C 2.540195 1.508079 0.000000 4 C 2.865540 2.471842 1.425454 0.000000 5 C 2.399965 2.772345 2.490939 1.463227 0.000000 6 C 1.400868 2.407273 2.907482 2.494097 1.374425 7 H 4.262663 2.946873 2.229967 3.404020 4.614322 8 H 1.093427 2.154743 3.534451 3.958936 3.383168 9 H 2.122211 1.096446 2.254446 3.469222 3.868121 10 C 3.814709 2.515686 1.486006 2.648062 3.929774 11 C 4.340703 3.921178 2.631554 1.493456 2.453285 12 H 3.386354 3.866760 3.470346 2.204406 1.094551 13 H 2.157397 3.390617 3.999655 3.485967 2.150884 14 H 4.894870 4.595753 3.389374 2.225869 2.857485 15 S 5.576989 4.479045 3.042743 3.288515 4.744924 16 O 6.870075 5.675026 4.341260 4.731583 6.187815 17 O 5.449271 4.635258 3.131748 2.709965 4.022983 18 H 4.888789 4.590093 3.385246 2.222596 2.853228 19 H 4.267865 2.951226 2.233511 3.408216 4.619633 6 7 8 9 10 6 C 0.000000 7 H 4.955585 0.000000 8 H 2.154760 5.007350 0.000000 9 H 3.386685 2.860480 2.449366 0.000000 10 C 4.378806 1.097051 4.669953 2.681983 0.000000 11 C 3.758976 4.064951 5.431683 4.851081 3.332071 12 H 2.128490 5.532501 4.274981 4.962278 4.834784 13 H 1.092179 6.024037 2.465944 4.272700 5.469685 14 H 4.174875 4.937642 5.960294 5.541758 4.076896 15 S 5.688679 2.661991 6.574297 4.871207 2.227812 16 O 7.091728 3.253912 7.814394 5.878226 3.221011 17 O 5.199456 3.604331 6.524800 5.308678 3.000322 18 H 4.169445 4.607219 5.953827 5.535926 4.073640 19 H 4.961230 1.760734 5.012435 2.863634 1.096418 11 12 13 14 15 11 C 0.000000 12 H 2.579998 0.000000 13 H 4.602453 2.461463 0.000000 14 H 1.100871 2.718126 4.899260 0.000000 15 S 2.883531 5.281398 6.737462 3.439049 0.000000 16 O 4.273325 6.719581 8.152210 4.795729 1.483972 17 O 1.727717 4.299661 6.152280 2.188157 1.448770 18 H 1.101123 2.715186 4.893934 1.768861 3.447443 19 H 4.068976 5.537994 6.029966 4.616401 2.650505 16 17 18 19 16 O 0.000000 17 O 2.662854 0.000000 18 H 4.662296 2.193947 0.000000 19 H 3.439503 3.603844 4.938240 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 -3.209423 -0.945977 -0.026147 2 6 0 -1.952091 -1.508240 0.010542 3 6 0 -0.682211 -0.694942 0.026520 4 6 0 -0.875971 0.717038 0.000298 5 6 0 -2.238590 1.248826 -0.038476 6 6 0 -3.354888 0.447099 -0.050871 7 1 0 0.811880 -2.128088 -0.802055 8 1 0 -4.105353 -1.572700 -0.036604 9 1 0 -1.883907 -2.602414 0.028662 10 6 0 0.562984 -1.504974 0.065874 11 6 0 0.151369 1.800998 0.004069 12 1 0 -2.371969 2.335028 -0.058906 13 1 0 -4.357200 0.879965 -0.080076 14 1 0 0.176415 2.471745 0.876644 15 16 0 2.303982 -0.115337 0.097201 16 8 0 3.650483 -0.639849 -0.240428 17 8 0 1.783335 1.235921 0.052884 18 1 0 0.210299 2.438809 -0.891585 19 1 0 0.778503 -2.104498 0.958205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4071754 0.5824070 0.4729405 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 329.3807911334 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000966 -0.000850 0.005372 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.392274594537E-01 A.U. after 19 cycles NFock= 18 Conv=0.53D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006000637 -0.007115094 0.011825027 2 6 0.015732862 0.033030953 0.019372808 3 6 -0.016966482 -0.024974394 -0.022684664 4 6 -0.000820846 -0.018592194 0.002747738 5 6 0.014036377 0.007587978 0.022138566 6 6 -0.001293678 0.010363329 -0.004527895 7 1 -0.008330745 0.003807349 -0.006628326 8 1 0.001123813 0.000679114 0.001727635 9 1 0.002443777 0.008206447 0.002272150 10 6 0.014098116 0.048406509 0.000860006 11 6 0.030330500 0.003882180 0.042104799 12 1 0.001681357 -0.001150670 0.003162197 13 1 0.000789380 0.001081155 0.001086221 14 1 0.001485144 -0.007540108 0.006522558 15 16 0.029630676 -0.044066916 0.069808155 16 8 -0.032871872 -0.020611685 -0.042687132 17 8 -0.058679654 0.009993454 -0.101015538 18 1 0.002664025 -0.007559200 0.004495107 19 1 -0.001053387 0.004571792 -0.010579413 ------------------------------------------------------------------- Cartesian Forces: Max 0.101015538 RMS 0.024836759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073997182 RMS 0.015289048 Search for a local minimum. Step number 3 out of a maximum of 111 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 --- 0.01384 0.01572 0.01989 0.01996 0.02121 Eigenvalues --- 0.02157 0.02178 0.02280 0.02415 0.02523 Eigenvalues --- 0.02963 0.03332 0.05875 0.06828 0.07315 Eigenvalues --- 0.07679 0.08101 0.10247 0.10700 0.11563 Eigenvalues --- 0.12682 0.12709 0.15999 0.16000 0.16000 Eigenvalues --- 0.16049 0.22000 0.22355 0.22853 0.23493 Eigenvalues --- 0.24037 0.24620 0.25152 0.33611 0.33656 Eigenvalues --- 0.33680 0.33686 0.36112 0.37230 0.37230 Eigenvalues --- 0.37248 0.37365 0.39670 0.40922 0.42560 Eigenvalues --- 0.45190 0.48474 0.49888 0.62728 0.74991 Eigenvalues --- 1.06800 RFO step: Lambda=-8.11422937D-02 EMin= 1.38380074D-02 Quartic linear search produced a step of 0.09608. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.05621593 RMS(Int)= 0.01862563 Iteration 2 RMS(Cart)= 0.02171871 RMS(Int)= 0.00081270 Iteration 3 RMS(Cart)= 0.00017926 RMS(Int)= 0.00080645 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00080645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60369 -0.00935 0.00059 -0.01200 -0.01145 2.59224 R2 2.64726 0.01022 -0.00186 0.02120 0.01920 2.66645 R3 2.06628 -0.00162 -0.00080 -0.00402 -0.00481 2.06146 R4 2.84986 -0.05649 0.01043 -0.09320 -0.08268 2.76717 R5 2.07198 -0.00570 -0.00047 -0.01230 -0.01277 2.05921 R6 2.69372 -0.03543 0.00087 -0.07556 -0.07494 2.61878 R7 2.80814 -0.03392 0.02946 -0.01159 0.01779 2.82593 R8 2.76510 -0.03312 0.00504 -0.05509 -0.05001 2.71509 R9 2.82222 -0.01995 0.02451 -0.00689 0.01722 2.83944 R10 2.59729 -0.00412 0.00012 -0.00308 -0.00306 2.59423 R11 2.06840 -0.00289 -0.00068 -0.00660 -0.00728 2.06112 R12 2.06392 -0.00137 -0.00094 -0.00362 -0.00456 2.05936 R13 2.07313 -0.00902 0.00327 -0.01478 -0.01150 2.06162 R14 4.20995 -0.05374 -0.01319 -0.30269 -0.31551 3.89444 R15 2.07193 -0.00940 0.00320 -0.01558 -0.01238 2.05955 R16 2.08034 -0.00477 0.00374 -0.00622 -0.00248 2.07786 R17 3.26491 -0.07400 -0.01787 -0.33009 -0.34795 2.91696 R18 2.08082 -0.00457 0.00377 -0.00582 -0.00205 2.07877 R19 2.80430 -0.05412 -0.02252 -0.11664 -0.13916 2.66514 R20 2.73778 0.04278 0.00344 0.03855 0.04232 2.78010 A1 2.09560 -0.00524 -0.00037 -0.00794 -0.00860 2.08700 A2 2.11073 0.00113 0.00033 -0.00134 -0.00086 2.10987 A3 2.07685 0.00412 0.00003 0.00928 0.00946 2.08631 A4 2.15151 -0.00245 0.00310 -0.01160 -0.00855 2.14296 A5 2.05378 0.00825 -0.00359 0.02962 0.02605 2.07983 A6 2.07789 -0.00581 0.00049 -0.01802 -0.01750 2.06039 A7 2.00374 0.01509 -0.00479 0.03212 0.02769 2.03143 A8 1.99534 -0.01235 0.01500 0.00341 0.01853 2.01386 A9 2.28411 -0.00273 -0.01022 -0.03552 -0.04622 2.23789 A10 2.07953 0.00554 -0.00007 0.01376 0.01418 2.09371 A11 2.24643 0.00287 -0.00263 -0.01570 -0.01914 2.22730 A12 1.95722 -0.00841 0.00270 0.00192 0.00494 1.96216 A13 2.14670 -0.00602 0.00286 -0.01623 -0.01353 2.13317 A14 2.06535 0.00052 -0.00035 -0.00005 -0.00032 2.06502 A15 2.07114 0.00550 -0.00250 0.01628 0.01385 2.08500 A16 2.08930 -0.00692 -0.00074 -0.01010 -0.01119 2.07810 A17 2.08277 0.00454 0.00038 0.00897 0.00953 2.09229 A18 2.11112 0.00238 0.00036 0.00113 0.00166 2.11279 A19 2.07006 -0.00603 0.00159 -0.02435 -0.02234 2.04771 A20 1.89146 0.01081 0.00454 0.02616 0.03127 1.92273 A21 2.07639 -0.00557 0.00198 -0.01791 -0.01665 2.05975 A22 1.76004 -0.00012 -0.00414 0.00851 0.00423 1.76427 A23 1.86367 0.00566 -0.00084 0.02298 0.02188 1.88556 A24 1.74774 -0.00310 -0.00492 -0.00806 -0.01287 1.73487 A25 2.04865 -0.00104 0.00458 0.00004 0.00469 2.05334 A26 1.99594 0.00278 0.00133 -0.00203 -0.00109 1.99486 A27 2.04336 -0.00307 0.00424 -0.00451 -0.00083 2.04253 A28 1.72682 -0.00365 -0.00619 -0.01920 -0.02500 1.70182 A29 1.86563 0.00679 -0.00080 0.03294 0.03148 1.89711 A30 1.73339 -0.00188 -0.00577 -0.01051 -0.01638 1.71701 A31 2.07764 -0.01777 -0.00512 -0.07263 -0.07817 1.99947 A32 1.87602 -0.01525 0.00174 -0.01551 -0.01379 1.86223 A33 2.27678 0.02871 0.00245 0.06022 0.05868 2.33546 A34 2.27230 0.00147 0.00523 0.04224 0.04825 2.32056 D1 0.00018 0.00006 0.00002 0.00090 0.00088 0.00106 D2 -3.14131 0.00001 0.00002 0.00031 0.00025 -3.14106 D3 -3.14158 0.00004 0.00001 0.00055 0.00055 -3.14103 D4 0.00011 -0.00002 0.00000 -0.00004 -0.00008 0.00003 D5 0.00010 0.00004 0.00001 0.00053 0.00055 0.00065 D6 3.14139 -0.00004 -0.00002 -0.00047 -0.00048 3.14091 D7 -3.14133 0.00006 0.00003 0.00088 0.00088 -3.14045 D8 -0.00004 -0.00002 0.00000 -0.00012 -0.00015 -0.00019 D9 -0.00027 -0.00011 -0.00004 -0.00182 -0.00186 -0.00212 D10 -3.14097 -0.00001 0.00003 0.00085 0.00070 -3.14027 D11 3.14122 -0.00006 -0.00003 -0.00123 -0.00122 3.14000 D12 0.00052 0.00004 0.00003 0.00145 0.00133 0.00185 D13 0.00009 0.00007 0.00002 0.00134 0.00139 0.00148 D14 -3.13940 0.00054 0.00014 0.00561 0.00580 -3.13360 D15 3.14061 -0.00006 -0.00005 -0.00185 -0.00150 3.13911 D16 0.00112 0.00042 0.00007 0.00242 0.00290 0.00403 D17 1.15810 -0.00260 0.00147 -0.00548 -0.00397 1.15413 D18 -3.13523 0.00163 0.00041 0.01021 0.01074 -3.12449 D19 -1.15742 0.00236 -0.00143 0.00857 0.00705 -1.15037 D20 -1.98242 -0.00249 0.00154 -0.00232 -0.00111 -1.98353 D21 0.00744 0.00175 0.00048 0.01338 0.01360 0.02104 D22 1.98524 0.00247 -0.00136 0.01173 0.00992 1.99515 D23 0.00017 0.00003 0.00002 -0.00004 -0.00004 0.00013 D24 -3.14096 0.00008 0.00003 0.00052 0.00057 -3.14039 D25 3.13999 -0.00036 -0.00009 -0.00366 -0.00384 3.13615 D26 -0.00114 -0.00031 -0.00008 -0.00310 -0.00324 -0.00438 D27 -2.01577 0.00270 0.00359 0.01992 0.02377 -1.99200 D28 -0.00427 -0.00081 -0.00027 -0.00757 -0.00725 -0.01152 D29 2.01215 -0.00346 -0.00383 -0.02669 -0.03068 1.98147 D30 1.12780 0.00314 0.00372 0.02393 0.02789 1.15569 D31 3.13930 -0.00038 -0.00015 -0.00355 -0.00313 3.13617 D32 -1.12746 -0.00302 -0.00370 -0.02267 -0.02656 -1.15402 D33 -0.00027 -0.00009 -0.00003 -0.00098 -0.00099 -0.00126 D34 -3.14156 0.00000 0.00000 0.00004 0.00005 -3.14151 D35 3.14085 -0.00014 -0.00004 -0.00155 -0.00161 3.13925 D36 -0.00043 -0.00005 -0.00001 -0.00053 -0.00056 -0.00099 D37 -2.84697 0.00278 0.00127 0.04063 0.03906 -2.80791 D38 -0.01328 -0.00331 -0.00087 -0.02413 -0.02458 -0.03786 D39 -0.66078 0.00083 0.00308 0.02943 0.03049 -0.63029 D40 2.17291 -0.00526 0.00094 -0.03533 -0.03315 2.13976 D41 1.24936 0.00592 -0.00056 0.05361 0.05108 1.30043 D42 -2.20014 -0.00017 -0.00270 -0.01116 -0.01256 -2.21270 D43 -0.00616 -0.00207 -0.00040 -0.01181 -0.01303 -0.01918 D44 2.18613 -0.00433 0.00174 -0.02566 -0.02432 2.16181 D45 -2.19643 0.00146 -0.00241 0.00182 -0.00062 -2.19705 D46 0.01325 0.00365 0.00088 0.02493 0.02698 0.04023 D47 2.79921 -0.01621 -0.00330 -0.08476 -0.09266 2.70654 Item Value Threshold Converged? Maximum Force 0.073997 0.000450 NO RMS Force 0.015289 0.000300 NO Maximum Displacement 0.301827 0.001800 NO RMS Displacement 0.074281 0.001200 NO Predicted change in Energy=-4.992148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.654032 -2.453433 -1.725870 2 6 0 -1.954098 -2.404684 -0.547134 3 6 0 -1.453262 -1.153912 0.026435 4 6 0 -1.720269 0.002365 -0.689219 5 6 0 -2.454394 -0.070290 -1.922132 6 6 0 -2.912312 -1.259642 -2.432376 7 1 0 0.241413 -1.825710 1.291760 8 1 0 -3.013432 -3.402980 -2.124884 9 1 0 -1.757980 -3.330711 -0.007287 10 6 0 -0.710098 -1.292600 1.316688 11 6 0 -1.320575 1.408604 -0.342157 12 1 0 -2.648496 0.856128 -2.464066 13 1 0 -3.467347 -1.292714 -3.369623 14 1 0 -2.121935 2.122637 -0.103398 15 16 0 -0.109249 0.559065 1.993012 16 8 0 0.934113 0.526564 2.941367 17 8 0 -0.534944 1.537569 0.980272 18 1 0 -0.596190 1.901085 -1.007599 19 1 0 -1.263606 -1.630987 2.192434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371752 0.000000 3 C 2.490216 1.464325 0.000000 4 C 2.824448 2.422551 1.385797 0.000000 5 C 2.399531 2.755052 2.444058 1.436765 0.000000 6 C 1.411027 2.404877 2.861076 2.460127 1.372806 7 H 4.228916 2.921817 2.219073 3.333817 4.547305 8 H 1.090880 2.146644 3.481467 3.915327 3.385329 9 H 2.127452 1.089689 2.198282 3.402331 3.844733 10 C 3.792568 2.501619 1.495419 2.592497 3.876411 11 C 4.313711 3.870986 2.592288 1.502569 2.443153 12 H 3.390893 3.845739 3.416349 2.177291 1.090696 13 H 2.170409 3.390110 3.950824 3.451677 2.148400 14 H 4.884257 4.552111 3.346604 2.236084 2.868318 15 S 5.420438 4.317363 2.933954 3.177997 4.606967 16 O 6.598354 5.394777 4.125577 4.527879 5.957503 17 O 5.267053 4.459634 2.999531 2.559111 3.833204 18 H 4.869544 4.538237 3.337186 2.229362 2.859303 19 H 4.238255 2.929269 2.226010 3.343696 4.558882 6 7 8 9 10 6 C 0.000000 7 H 4.912800 0.000000 8 H 2.167643 4.975466 0.000000 9 H 3.391587 2.819597 2.462844 0.000000 10 C 4.348139 1.090964 4.647953 2.646671 0.000000 11 C 3.744620 3.945919 5.403260 4.771223 3.228149 12 H 2.132389 5.445187 4.288149 4.935423 4.761146 13 H 1.089766 5.980592 2.491713 4.287268 5.437272 14 H 4.181943 4.808464 5.950934 5.466325 3.959011 15 S 5.545171 2.510353 6.410082 4.674385 2.060849 16 O 6.845629 2.955373 7.529365 5.551622 2.941491 17 O 5.012229 3.465748 6.339868 5.115784 2.855470 18 H 4.169485 4.458434 5.935022 5.451795 3.951570 19 H 4.923921 1.764713 4.984084 2.823516 1.089866 11 12 13 14 15 11 C 0.000000 12 H 2.563416 0.000000 13 H 4.590349 2.471451 0.000000 14 H 1.099558 2.730213 4.913551 0.000000 15 S 2.764424 5.138245 6.592705 3.300091 0.000000 16 O 4.079601 6.493259 7.906404 4.599726 1.410333 17 O 1.543589 4.098162 5.960795 2.008777 1.471166 18 H 1.100038 2.724921 4.901332 1.787334 3.322920 19 H 3.958094 5.457715 5.992276 4.482998 2.483674 16 17 18 19 16 O 0.000000 17 O 2.650690 0.000000 18 H 4.452580 2.021763 0.000000 19 H 3.169526 3.469875 4.812607 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 -3.122536 -0.971671 -0.024500 2 6 0 -1.858084 -1.502238 0.012407 3 6 0 -0.650749 -0.673767 0.027460 4 6 0 -0.844655 0.698115 -0.000349 5 6 0 -2.177257 1.233770 -0.039583 6 6 0 -3.289519 0.429194 -0.050800 7 1 0 0.897068 -2.028006 -0.805957 8 1 0 -4.001081 -1.618263 -0.034268 9 1 0 -1.736872 -2.584986 0.032055 10 6 0 0.641753 -1.424892 0.066551 11 6 0 0.205389 1.772878 -0.002751 12 1 0 -2.298817 2.317439 -0.061988 13 1 0 -4.291781 0.855997 -0.080800 14 1 0 0.262851 2.432035 0.875450 15 16 0 2.226952 -0.108922 0.116212 16 8 0 3.464333 -0.666965 -0.266562 17 8 0 1.654968 1.244696 0.046341 18 1 0 0.289469 2.387579 -0.911132 19 1 0 0.867474 -2.009228 0.958408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4663663 0.6256797 0.5039734 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 334.9994954103 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001181 -0.000458 -0.002275 Ang= 0.30 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) = -0.141216236580E-01 A.U. after 19 cycles NFock= 18 Conv=0.42D-08 -V/T= 0.9996 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 -0.001410667 -0.001216439 -0.002090531 2 6 0.012373230 0.016419852 0.017980468 3 6 -0.000260252 -0.032089702 0.007014299 4 6 -0.001386455 0.016216624 -0.006323897 5 6 0.005594532 0.007400885 0.008039679 6 6 -0.001881417 -0.001807686 -0.002833606 7 1 -0.004814341 -0.004061338 -0.006349641 8 1 0.000306306 0.000617844 0.000343751 9 1 0.001297624 0.001799230 0.001772910 10 6 0.012743520 0.046564314 -0.001778842 11 6 0.028331562 0.002999639 0.035221481 12 1 0.000237353 0.000263550 0.000451290 13 1 0.000399942 -0.000062239 0.000721934 14 1 -0.006238003 -0.004951986 -0.003631849 15 16 -0.012742285 -0.035483006 0.035431307 16 8 0.015307292 -0.018525611 0.001402654 17 8 -0.041236024 0.014177195 -0.071464989 18 1 -0.002206264 -0.005352444 -0.007235365 19 1 -0.004415653 -0.002908683 -0.006671053 ------------------------------------------------------------------- Cartesian Forces: Max 0.071464989 RMS 0.017410853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050766538 RMS 0.009656195 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.33D-02 DEPred=-4.99D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 8.4853D-01 1.6461D+00 Trust test= 1.07D+00 RLast= 5.49D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01484 0.01627 0.01991 0.01995 0.02126 Eigenvalues --- 0.02157 0.02179 0.02282 0.02437 0.02638 Eigenvalues --- 0.02980 0.03366 0.05815 0.06249 0.06853 Eigenvalues --- 0.07719 0.08006 0.10284 0.10790 0.11546 Eigenvalues --- 0.12617 0.13737 0.15998 0.16000 0.16003 Eigenvalues --- 0.16084 0.20535 0.22000 0.22561 0.23475 Eigenvalues --- 0.23990 0.24640 0.25164 0.33653 0.33665 Eigenvalues --- 0.33678 0.33686 0.37164 0.37230 0.37230 Eigenvalues --- 0.37291 0.39462 0.40868 0.41853 0.43772 Eigenvalues --- 0.46058 0.48447 0.51435 0.60756 0.74021 Eigenvalues --- 1.05008 RFO step: Lambda=-2.46474456D-02 EMin= 1.48370301D-02 Quartic linear search produced a step of 0.49400. Iteration 1 RMS(Cart)= 0.06299217 RMS(Int)= 0.01589448 Iteration 2 RMS(Cart)= 0.02032131 RMS(Int)= 0.00342883 Iteration 3 RMS(Cart)= 0.00010634 RMS(Int)= 0.00342820 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00342820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59224 0.00419 -0.00566 0.01811 0.01245 2.60468 R2 2.66645 0.00359 0.00948 0.00317 0.01257 2.67903 R3 2.06146 -0.00076 -0.00238 -0.00191 -0.00429 2.05718 R4 2.76717 -0.02772 -0.04085 -0.03957 -0.08034 2.68683 R5 2.05921 -0.00042 -0.00631 0.00376 -0.00255 2.05667 R6 2.61878 0.00341 -0.03702 0.02964 -0.00828 2.61050 R7 2.82593 -0.02657 0.00879 -0.02673 -0.01782 2.80812 R8 2.71509 -0.01005 -0.02470 -0.00282 -0.02752 2.68757 R9 2.83944 -0.01525 0.00851 -0.01695 -0.00974 2.82971 R10 2.59423 0.00430 -0.00151 0.01566 0.01408 2.60830 R11 2.06112 -0.00004 -0.00360 0.00229 -0.00130 2.05981 R12 2.05936 -0.00082 -0.00225 -0.00251 -0.00476 2.05459 R13 2.06162 -0.00207 -0.00568 0.00296 -0.00272 2.05890 R14 3.89444 -0.03623 -0.15586 -0.18615 -0.34086 3.55358 R15 2.05955 -0.00221 -0.00612 0.00273 -0.00338 2.05617 R16 2.07786 0.00054 -0.00123 0.00874 0.00751 2.08538 R17 2.91696 -0.03498 -0.17189 -0.08239 -0.25449 2.66247 R18 2.07877 0.00053 -0.00101 0.00854 0.00753 2.08630 R19 2.66514 0.01269 -0.06874 0.06970 0.00096 2.66610 R20 2.78010 0.05077 0.02091 0.05749 0.07920 2.85930 A1 2.08700 -0.00023 -0.00425 0.00567 0.00109 2.08809 A2 2.10987 0.00002 -0.00042 0.00068 0.00042 2.11030 A3 2.08631 0.00021 0.00467 -0.00635 -0.00152 2.08479 A4 2.14296 -0.00238 -0.00422 -0.01168 -0.01609 2.12688 A5 2.07983 0.00408 0.01287 0.00772 0.02068 2.10051 A6 2.06039 -0.00170 -0.00864 0.00396 -0.00459 2.05580 A7 2.03143 0.00776 0.01368 0.01712 0.03107 2.06250 A8 2.01386 -0.00930 0.00915 -0.00463 0.00494 2.01880 A9 2.23789 0.00153 -0.02283 -0.01250 -0.03604 2.20185 A10 2.09371 0.00007 0.00700 -0.00310 0.00486 2.09857 A11 2.22730 0.00084 -0.00945 -0.02234 -0.03394 2.19335 A12 1.96216 -0.00092 0.00244 0.02541 0.02901 1.99117 A13 2.13317 -0.00418 -0.00668 -0.01325 -0.02026 2.11291 A14 2.06502 0.00150 -0.00016 0.01010 0.01010 2.07512 A15 2.08500 0.00268 0.00684 0.00315 0.01016 2.09515 A16 2.07810 -0.00105 -0.00553 0.00523 -0.00070 2.07740 A17 2.09229 0.00043 0.00471 -0.00626 -0.00135 2.09094 A18 2.11279 0.00062 0.00082 0.00102 0.00205 2.11483 A19 2.04771 -0.00704 -0.01104 -0.04671 -0.05872 1.98899 A20 1.92273 0.00936 0.01545 0.04306 0.06082 1.98355 A21 2.05975 -0.00700 -0.00823 -0.04193 -0.05492 2.00482 A22 1.76427 0.00351 0.00209 0.04498 0.04719 1.81146 A23 1.88556 0.00385 0.01081 0.00514 0.01253 1.89809 A24 1.73487 0.00063 -0.00636 0.02366 0.01862 1.75349 A25 2.05334 -0.00510 0.00232 -0.04701 -0.04431 2.00903 A26 1.99486 -0.00334 -0.00054 -0.01991 -0.02181 1.97305 A27 2.04253 -0.00709 -0.00041 -0.05027 -0.05253 1.99001 A28 1.70182 0.00649 -0.01235 0.06793 0.05686 1.75868 A29 1.89711 0.00528 0.01555 0.00916 0.02078 1.91789 A30 1.71701 0.00819 -0.00809 0.08140 0.07275 1.78976 A31 1.99947 -0.01700 -0.03862 -0.09310 -0.13292 1.86655 A32 1.86223 -0.01197 -0.00681 -0.03009 -0.03833 1.82390 A33 2.33546 0.02299 0.02899 0.05672 0.06387 2.39933 A34 2.32056 0.00342 0.02384 0.04008 0.06562 2.38618 D1 0.00106 0.00005 0.00044 0.00117 0.00141 0.00247 D2 -3.14106 -0.00004 0.00012 0.00011 -0.00014 -3.14120 D3 -3.14103 0.00005 0.00027 0.00092 0.00119 -3.13985 D4 0.00003 -0.00004 -0.00004 -0.00014 -0.00036 -0.00033 D5 0.00065 0.00008 0.00027 0.00131 0.00166 0.00231 D6 3.14091 -0.00002 -0.00024 -0.00015 -0.00029 3.14062 D7 -3.14045 0.00007 0.00044 0.00155 0.00188 -3.13857 D8 -0.00019 -0.00002 -0.00007 0.00009 -0.00007 -0.00026 D9 -0.00212 -0.00016 -0.00092 -0.00349 -0.00434 -0.00646 D10 -3.14027 -0.00012 0.00035 0.00049 -0.00008 -3.14035 D11 3.14000 -0.00008 -0.00061 -0.00245 -0.00284 3.13716 D12 0.00185 -0.00003 0.00066 0.00154 0.00142 0.00327 D13 0.00148 0.00015 0.00069 0.00333 0.00417 0.00565 D14 -3.13360 0.00070 0.00286 0.01008 0.01298 -3.12062 D15 3.13911 0.00008 -0.00074 -0.00122 -0.00046 3.13865 D16 0.00403 0.00063 0.00143 0.00553 0.00835 0.01238 D17 1.15413 -0.00500 -0.00196 -0.04171 -0.04207 1.11206 D18 -3.12449 0.00194 0.00530 0.01838 0.02407 -3.10042 D19 -1.15037 0.00525 0.00348 0.05440 0.05593 -1.09444 D20 -1.98353 -0.00497 -0.00055 -0.03724 -0.03760 -2.02113 D21 0.02104 0.00198 0.00672 0.02286 0.02854 0.04958 D22 1.99515 0.00529 0.00490 0.05888 0.06041 2.05556 D23 0.00013 -0.00002 -0.00002 -0.00103 -0.00116 -0.00103 D24 -3.14039 0.00006 0.00028 -0.00004 0.00029 -3.14011 D25 3.13615 -0.00049 -0.00190 -0.00697 -0.00922 3.12693 D26 -0.00438 -0.00040 -0.00160 -0.00598 -0.00777 -0.01215 D27 -1.99200 -0.00326 0.01174 -0.05500 -0.04202 -2.03402 D28 -0.01152 -0.00080 -0.00358 -0.01317 -0.01436 -0.02588 D29 1.98147 0.00246 -0.01515 0.04400 0.02802 2.00949 D30 1.15569 -0.00274 0.01378 -0.04860 -0.03362 1.12207 D31 3.13617 -0.00028 -0.00154 -0.00677 -0.00596 3.13022 D32 -1.15402 0.00297 -0.01312 0.05040 0.03642 -1.11761 D33 -0.00126 -0.00009 -0.00049 -0.00140 -0.00179 -0.00305 D34 -3.14151 0.00001 0.00003 0.00008 0.00020 -3.14131 D35 3.13925 -0.00017 -0.00079 -0.00240 -0.00325 3.13600 D36 -0.00099 -0.00007 -0.00028 -0.00092 -0.00127 -0.00226 D37 -2.80791 0.00246 0.01929 0.07757 0.08502 -2.72289 D38 -0.03786 -0.00335 -0.01214 -0.04018 -0.04974 -0.08759 D39 -0.63029 0.00086 0.01506 0.07021 0.07738 -0.55291 D40 2.13976 -0.00495 -0.01637 -0.04755 -0.05737 2.08239 D41 1.30043 0.00595 0.02523 0.09330 0.10938 1.40981 D42 -2.21270 0.00015 -0.00621 -0.02446 -0.02538 -2.23807 D43 -0.01918 -0.00228 -0.00644 -0.01990 -0.02910 -0.04828 D44 2.16181 -0.00580 -0.01201 -0.04195 -0.05657 2.10524 D45 -2.19705 0.00256 -0.00031 -0.00269 -0.00182 -2.19886 D46 0.04023 0.00405 0.01333 0.04319 0.05893 0.09916 D47 2.70654 -0.01897 -0.04577 -0.16223 -0.22213 2.48442 Item Value Threshold Converged? Maximum Force 0.050767 0.000450 NO RMS Force 0.009656 0.000300 NO Maximum Displacement 0.499132 0.001800 NO RMS Displacement 0.078589 0.001200 NO Predicted change in Energy=-3.122333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.615863 -2.438755 -1.680961 2 6 0 -1.914613 -2.361395 -0.496866 3 6 0 -1.457833 -1.120275 0.025167 4 6 0 -1.727849 0.028393 -0.693140 5 6 0 -2.450227 -0.044779 -1.916035 6 6 0 -2.893469 -1.255004 -2.409993 7 1 0 0.221411 -1.750532 1.247119 8 1 0 -2.959742 -3.397315 -2.065648 9 1 0 -1.694792 -3.262827 0.071980 10 6 0 -0.714743 -1.196675 1.309749 11 6 0 -1.305986 1.414384 -0.314572 12 1 0 -2.649895 0.875076 -2.465681 13 1 0 -3.445633 -1.313048 -3.344791 14 1 0 -2.132706 2.115010 -0.106140 15 16 0 -0.198537 0.481337 1.983533 16 8 0 0.912335 0.262434 2.825264 17 8 0 -0.605236 1.463430 0.906737 18 1 0 -0.591967 1.875080 -1.019412 19 1 0 -1.291351 -1.578186 2.149917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378339 0.000000 3 C 2.447508 1.421810 0.000000 4 C 2.801995 2.405096 1.381416 0.000000 5 C 2.411186 2.769049 2.431008 1.422201 0.000000 6 C 1.417681 2.417089 2.830054 2.439951 1.380255 7 H 4.134903 2.824400 2.170312 3.275483 4.478033 8 H 1.088611 2.150931 3.436880 3.890605 3.394332 9 H 2.144823 1.088341 2.156124 3.379146 3.857294 10 C 3.755178 2.461730 1.485992 2.557096 3.839850 11 C 4.292957 3.828859 2.561830 1.497415 2.450128 12 H 3.405646 3.858966 3.406870 2.170010 1.090006 13 H 2.173491 3.399078 3.917285 3.432419 2.154225 14 H 4.842549 4.498715 3.307532 2.205097 2.835706 15 S 5.272468 4.144686 2.825985 3.115852 4.533600 16 O 6.328560 5.090448 3.920476 4.405056 5.820749 17 O 5.095670 4.279469 2.860003 2.424706 3.694147 18 H 4.810715 4.468799 3.288316 2.192472 2.818319 19 H 4.143735 2.829723 2.179900 3.294632 4.497365 6 7 8 9 10 6 C 0.000000 7 H 4.829337 0.000000 8 H 2.170821 4.879144 0.000000 9 H 3.410040 2.709211 2.487496 0.000000 10 C 4.311233 1.089525 4.612606 2.600298 0.000000 11 C 3.746535 3.845583 5.380857 4.709234 3.131392 12 H 2.144684 5.378020 4.302250 4.947139 4.721318 13 H 1.087244 5.892727 2.493284 4.305973 5.397781 14 H 4.152529 4.723939 5.908417 5.398576 3.870739 15 S 5.438806 2.387447 6.250125 4.462240 1.880474 16 O 6.647909 2.649520 7.232411 5.177370 2.659544 17 O 4.860719 3.335979 6.164869 4.921530 2.692688 18 H 4.126507 4.352449 5.873595 5.367071 3.856909 19 H 4.843967 1.770084 4.885054 2.705292 1.088076 11 12 13 14 15 11 C 0.000000 12 H 2.593110 0.000000 13 H 4.604259 2.488759 0.000000 14 H 1.103534 2.715208 4.895327 0.000000 15 S 2.716303 5.095066 6.492649 3.282778 0.000000 16 O 4.013291 6.407723 7.716451 4.614916 1.410839 17 O 1.408918 3.987480 5.818262 1.945158 1.513076 18 H 1.104022 2.706801 4.869801 1.807072 3.333914 19 H 3.876776 5.400730 5.907880 4.408783 2.337426 16 17 18 19 16 O 0.000000 17 O 2.725098 0.000000 18 H 4.432278 1.969691 0.000000 19 H 2.949612 3.356736 4.739075 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 -3.008315 -1.050559 -0.023397 2 6 0 -1.713312 -1.520661 0.018912 3 6 0 -0.595884 -0.641639 0.033652 4 6 0 -0.835358 0.718352 -0.003613 5 6 0 -2.169214 1.209775 -0.048196 6 6 0 -3.246249 0.346623 -0.056427 7 1 0 0.963107 -1.901068 -0.799196 8 1 0 -3.852653 -1.737643 -0.032516 9 1 0 -1.517341 -2.590914 0.044196 10 6 0 0.737438 -1.296175 0.078439 11 6 0 0.211281 1.789101 -0.020786 12 1 0 -2.332927 2.286991 -0.078483 13 1 0 -4.266670 0.720336 -0.090746 14 1 0 0.210499 2.458807 0.856301 15 16 0 2.171008 -0.082408 0.166907 16 8 0 3.304685 -0.746877 -0.346635 17 8 0 1.523260 1.278991 0.038784 18 1 0 0.228074 2.386242 -0.949228 19 1 0 0.925899 -1.890048 0.970463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4539477 0.6670228 0.5313687 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 339.3091459340 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.003510 -0.000653 -0.008491 Ang= 1.06 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) = -0.419782220579E-01 A.U. after 19 cycles NFock= 18 Conv=0.37D-08 -V/T= 0.9988 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 -0.003865776 0.005277697 -0.007670560 2 6 0.001839346 -0.002052606 0.004978929 3 6 0.003832813 -0.015216194 0.009766905 4 6 -0.006080255 0.014673693 -0.014302747 5 6 0.001330099 0.001559542 0.002351477 6 6 0.000830386 -0.008205650 0.003037995 7 1 0.001652927 -0.010293404 -0.003604523 8 1 0.000102122 0.000091428 0.000066964 9 1 -0.000241006 -0.001860978 -0.000163190 10 6 0.006035122 0.022421396 -0.003977200 11 6 0.006006760 -0.000787083 -0.006905601 12 1 -0.000168970 -0.000174912 -0.000058188 13 1 0.000030330 -0.000047099 0.000140071 14 1 -0.007314417 -0.000267129 -0.005650833 15 16 -0.018788956 -0.005774953 0.032567013 16 8 0.026066462 -0.012296979 0.005179573 17 8 -0.002653528 0.023682197 -0.007155414 18 1 -0.002205325 -0.000795016 -0.008993953 19 1 -0.006408135 -0.009933951 0.000393282 ------------------------------------------------------------------- Cartesian Forces: Max 0.032567013 RMS 0.009384130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040325564 RMS 0.006694486 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.79D-02 DEPred=-3.12D-02 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 1.4270D+00 1.8033D+00 Trust test= 8.92D-01 RLast= 6.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01597 0.01685 0.01993 0.01996 0.02128 Eigenvalues --- 0.02158 0.02180 0.02284 0.02457 0.02840 Eigenvalues --- 0.03022 0.03563 0.05605 0.06731 0.07311 Eigenvalues --- 0.08134 0.08738 0.10198 0.11216 0.12004 Eigenvalues --- 0.12577 0.15984 0.16000 0.16002 0.16034 Eigenvalues --- 0.17196 0.20380 0.22000 0.22574 0.23646 Eigenvalues --- 0.23951 0.24689 0.25038 0.33656 0.33665 Eigenvalues --- 0.33676 0.33686 0.37086 0.37230 0.37230 Eigenvalues --- 0.37350 0.39512 0.40910 0.41089 0.42512 Eigenvalues --- 0.46025 0.48432 0.50623 0.63345 0.73305 Eigenvalues --- 0.98087 RFO step: Lambda=-1.68767328D-02 EMin= 1.59675883D-02 Quartic linear search produced a step of 0.10756. Iteration 1 RMS(Cart)= 0.04927657 RMS(Int)= 0.00729866 Iteration 2 RMS(Cart)= 0.00805601 RMS(Int)= 0.00301041 Iteration 3 RMS(Cart)= 0.00016097 RMS(Int)= 0.00300619 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00300619 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00300619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60468 0.00444 0.00134 0.00663 0.00802 2.61271 R2 2.67903 -0.00607 0.00135 -0.00838 -0.00702 2.67201 R3 2.05718 -0.00014 -0.00046 -0.00179 -0.00226 2.05492 R4 2.68683 0.00263 -0.00864 -0.02508 -0.03368 2.65315 R5 2.05667 0.00141 -0.00027 0.00046 0.00018 2.05685 R6 2.61050 0.01482 -0.00089 0.01131 0.00946 2.61996 R7 2.80812 -0.00272 -0.00192 -0.01615 -0.01787 2.79025 R8 2.68757 -0.00164 -0.00296 -0.02101 -0.02402 2.66355 R9 2.82971 0.00158 -0.00105 -0.00717 -0.00953 2.82018 R10 2.60830 0.00359 0.00151 0.00686 0.00833 2.61664 R11 2.05981 -0.00009 -0.00014 -0.00221 -0.00235 2.05747 R12 2.05459 -0.00013 -0.00051 -0.00171 -0.00222 2.05237 R13 2.05890 0.00686 -0.00029 0.01395 0.01365 2.07256 R14 3.55358 0.00491 -0.03666 -0.02012 -0.05560 3.49798 R15 2.05617 0.00718 -0.00036 0.01454 0.01417 2.07034 R16 2.08538 0.00424 0.00081 0.00998 0.01079 2.09617 R17 2.66247 0.02567 -0.02737 0.09682 0.06919 2.73166 R18 2.08630 0.00398 0.00081 0.00941 0.01022 2.09652 R19 2.66610 0.02552 0.00010 0.03042 0.03052 2.69662 R20 2.85930 0.04033 0.00852 0.05479 0.06404 2.92334 A1 2.08809 0.00132 0.00012 0.00049 0.00053 2.08862 A2 2.11030 -0.00071 0.00005 -0.00198 -0.00190 2.10839 A3 2.08479 -0.00061 -0.00016 0.00150 0.00137 2.08617 A4 2.12688 -0.00124 -0.00173 -0.00897 -0.01075 2.11613 A5 2.10051 -0.00067 0.00222 0.00389 0.00614 2.10665 A6 2.05580 0.00190 -0.00049 0.00508 0.00461 2.06040 A7 2.06250 -0.00068 0.00334 0.01216 0.01540 2.07790 A8 2.01880 -0.00285 0.00053 -0.00724 -0.00665 2.01216 A9 2.20185 0.00353 -0.00388 -0.00496 -0.00880 2.19305 A10 2.09857 -0.00286 0.00052 -0.00346 -0.00234 2.09623 A11 2.19335 0.00027 -0.00365 -0.01319 -0.01832 2.17503 A12 1.99117 0.00259 0.00312 0.01657 0.02054 2.01171 A13 2.11291 0.00076 -0.00218 -0.00470 -0.00710 2.10580 A14 2.07512 -0.00016 0.00109 0.00165 0.00285 2.07797 A15 2.09515 -0.00060 0.00109 0.00305 0.00425 2.09940 A16 2.07740 0.00270 -0.00008 0.00445 0.00421 2.08161 A17 2.09094 -0.00141 -0.00015 -0.00150 -0.00156 2.08938 A18 2.11483 -0.00129 0.00022 -0.00295 -0.00265 2.11218 A19 1.98899 -0.00717 -0.00632 -0.05670 -0.06604 1.92296 A20 1.98355 0.00809 0.00654 0.05729 0.06664 2.05019 A21 2.00482 -0.00642 -0.00591 -0.05424 -0.06493 1.93989 A22 1.81146 0.00472 0.00508 0.04792 0.05279 1.86425 A23 1.89809 0.00017 0.00135 -0.00719 -0.01100 1.88709 A24 1.75349 0.00285 0.00200 0.03288 0.03598 1.78947 A25 2.00903 -0.00539 -0.00477 -0.04193 -0.04738 1.96165 A26 1.97305 -0.00013 -0.00235 0.00271 -0.00035 1.97270 A27 1.99001 -0.00587 -0.00565 -0.04056 -0.04722 1.94279 A28 1.75868 0.00584 0.00612 0.03803 0.04515 1.80383 A29 1.91789 0.00147 0.00223 0.01126 0.00984 1.92772 A30 1.78976 0.00686 0.00783 0.05035 0.05775 1.84752 A31 1.86655 -0.00674 -0.01430 -0.08553 -0.10827 1.75828 A32 1.82390 -0.00572 -0.00412 -0.04536 -0.05366 1.77024 A33 2.39933 0.00434 0.00687 -0.00775 -0.02278 2.37654 A34 2.38618 -0.00632 0.00706 -0.00074 0.00878 2.39497 D1 0.00247 0.00007 0.00015 0.00112 0.00111 0.00358 D2 -3.14120 -0.00003 -0.00001 0.00041 0.00014 -3.14106 D3 -3.13985 0.00008 0.00013 0.00073 0.00084 -3.13901 D4 -0.00033 -0.00003 -0.00004 0.00002 -0.00013 -0.00046 D5 0.00231 0.00013 0.00018 0.00195 0.00218 0.00449 D6 3.14062 0.00001 -0.00003 0.00029 0.00035 3.14097 D7 -3.13857 0.00013 0.00020 0.00233 0.00244 -3.13612 D8 -0.00026 0.00000 -0.00001 0.00067 0.00062 0.00036 D9 -0.00646 -0.00029 -0.00047 -0.00464 -0.00501 -0.01147 D10 -3.14035 -0.00012 -0.00001 0.00013 -0.00050 -3.14085 D11 3.13716 -0.00018 -0.00031 -0.00394 -0.00407 3.13309 D12 0.00327 -0.00001 0.00015 0.00083 0.00044 0.00371 D13 0.00565 0.00031 0.00045 0.00506 0.00560 0.01125 D14 -3.12062 0.00083 0.00140 0.01228 0.01341 -3.10721 D15 3.13865 0.00009 -0.00005 -0.00027 0.00061 3.13926 D16 0.01238 0.00060 0.00090 0.00695 0.00842 0.02080 D17 1.11206 -0.00512 -0.00453 -0.04255 -0.04458 1.06747 D18 -3.10042 0.00183 0.00259 0.02146 0.02399 -3.07643 D19 -1.09444 0.00685 0.00602 0.06742 0.07045 -1.02399 D20 -2.02113 -0.00491 -0.00404 -0.03742 -0.03985 -2.06098 D21 0.04958 0.00204 0.00307 0.02659 0.02872 0.07830 D22 2.05556 0.00706 0.00650 0.07255 0.07518 2.13074 D23 -0.00103 -0.00013 -0.00013 -0.00206 -0.00231 -0.00334 D24 -3.14011 -0.00001 0.00003 -0.00094 -0.00095 -3.14106 D25 3.12693 -0.00060 -0.00099 -0.00872 -0.00973 3.11720 D26 -0.01215 -0.00048 -0.00084 -0.00760 -0.00837 -0.02052 D27 -2.03402 -0.00464 -0.00452 -0.03753 -0.04040 -2.07443 D28 -0.02588 -0.00084 -0.00154 -0.01496 -0.01487 -0.04075 D29 2.00949 0.00387 0.00301 0.02401 0.02634 2.03582 D30 1.12207 -0.00412 -0.00362 -0.03055 -0.03277 1.08929 D31 3.13022 -0.00032 -0.00064 -0.00799 -0.00724 3.12297 D32 -1.11761 0.00439 0.00392 0.03098 0.03396 -1.08364 D33 -0.00305 -0.00010 -0.00019 -0.00150 -0.00157 -0.00462 D34 -3.14131 0.00003 0.00002 0.00019 0.00028 -3.14103 D35 3.13600 -0.00022 -0.00035 -0.00263 -0.00295 3.13305 D36 -0.00226 -0.00009 -0.00014 -0.00095 -0.00110 -0.00336 D37 -2.72289 0.00414 0.00914 0.11113 0.11234 -2.61056 D38 -0.08759 -0.00289 -0.00535 -0.04279 -0.04557 -0.13316 D39 -0.55291 0.00333 0.00832 0.10821 0.11139 -0.44152 D40 2.08239 -0.00370 -0.00617 -0.04572 -0.04652 2.03588 D41 1.40981 0.00592 0.01176 0.12618 0.13100 1.54081 D42 -2.23807 -0.00111 -0.00273 -0.02775 -0.02691 -2.26498 D43 -0.04828 -0.00102 -0.00313 -0.01902 -0.02246 -0.07074 D44 2.10524 -0.00384 -0.00608 -0.04379 -0.05089 2.05435 D45 -2.19886 0.00171 -0.00020 -0.00414 -0.00278 -2.20165 D46 0.09916 0.00246 0.00634 0.04299 0.04677 0.14593 D47 2.48442 -0.01590 -0.02389 -0.23554 -0.26122 2.22320 Item Value Threshold Converged? Maximum Force 0.040326 0.000450 NO RMS Force 0.006694 0.000300 NO Maximum Displacement 0.327586 0.001800 NO RMS Displacement 0.054364 0.001200 NO Predicted change in Energy=-1.052706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589810 -2.430492 -1.654768 2 6 0 -1.892151 -2.333006 -0.465100 3 6 0 -1.464607 -1.090202 0.028680 4 6 0 -1.738947 0.055332 -0.702523 5 6 0 -2.449523 -0.034082 -1.916504 6 6 0 -2.877719 -1.260791 -2.395180 7 1 0 0.184125 -1.734065 1.197988 8 1 0 -2.919611 -3.396623 -2.029330 9 1 0 -1.661014 -3.222484 0.118084 10 6 0 -0.730376 -1.138860 1.308797 11 6 0 -1.307619 1.430973 -0.316841 12 1 0 -2.655187 0.876284 -2.477167 13 1 0 -3.425206 -1.336616 -3.330088 14 1 0 -2.166962 2.113056 -0.153395 15 16 0 -0.231016 0.473578 2.068455 16 8 0 0.963872 0.089083 2.747212 17 8 0 -0.605423 1.470161 0.946071 18 1 0 -0.609565 1.859378 -1.065189 19 1 0 -1.339958 -1.594271 2.097022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382585 0.000000 3 C 2.428261 1.403985 0.000000 4 C 2.794648 2.404995 1.386423 0.000000 5 C 2.414739 2.775300 2.422641 1.409490 0.000000 6 C 1.413967 2.417892 2.810887 2.427771 1.384666 7 H 4.039547 2.726814 2.121358 3.242236 4.418835 8 H 1.087417 2.152619 3.416433 3.882059 3.397115 9 H 2.152422 1.088439 2.143173 3.379874 3.863574 10 C 3.729413 2.433601 1.476537 2.547296 3.818189 11 C 4.283103 3.811981 2.549580 1.492375 2.451378 12 H 3.408134 3.863959 3.400561 2.159356 1.088764 13 H 2.168213 3.398706 3.896920 3.418345 2.155637 14 H 4.803826 4.465440 3.284405 2.172318 2.792597 15 S 5.278249 4.129792 2.850936 3.182311 4.589051 16 O 6.193088 4.933795 3.831271 4.382584 5.780716 17 O 5.090898 4.255720 2.852238 2.450404 3.722605 18 H 4.761508 4.425068 3.260011 2.159077 2.774054 19 H 4.041946 2.723071 2.132525 3.273811 4.446765 6 7 8 9 10 6 C 0.000000 7 H 4.744443 0.000000 8 H 2.167344 4.776280 0.000000 9 H 3.412493 2.605018 2.495151 0.000000 10 C 4.283153 1.096750 4.586211 2.573979 0.000000 11 C 3.745705 3.812804 5.369993 4.687079 3.095150 12 H 2.150194 5.327512 4.304441 4.952132 4.700981 13 H 1.086067 5.804197 2.488217 4.307988 5.368469 14 H 4.112618 4.706824 5.868746 5.366346 3.844053 15 S 5.471482 2.409096 6.244905 4.416979 1.851053 16 O 6.559282 2.516341 7.074386 4.976827 2.539165 17 O 4.877027 3.309670 6.155815 4.880650 2.637077 18 H 4.080302 4.320272 5.821635 5.322687 3.826204 19 H 4.759811 1.775003 4.771851 2.582702 1.095577 11 12 13 14 15 11 C 0.000000 12 H 2.605883 0.000000 13 H 4.606884 2.493458 0.000000 14 H 1.109245 2.677291 4.855388 0.000000 15 S 2.786632 5.167345 6.528699 3.372298 0.000000 16 O 4.043360 6.404015 7.630871 4.723570 1.426992 17 O 1.445532 4.033954 5.840780 2.015080 1.546966 18 H 1.109430 2.672962 4.824104 1.822419 3.447241 19 H 3.870386 5.362525 5.819636 4.415041 2.346607 16 17 18 19 16 O 0.000000 17 O 2.759378 0.000000 18 H 4.488212 2.048579 0.000000 19 H 2.926442 3.354843 4.739277 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963324 -1.096517 -0.021067 2 6 0 -1.650577 -1.527365 0.029968 3 6 0 -0.584365 -0.614034 0.043875 4 6 0 -0.860101 0.743688 -0.008385 5 6 0 -2.195217 1.192458 -0.060679 6 6 0 -3.244175 0.288594 -0.064573 7 1 0 0.932246 -1.844048 -0.785050 8 1 0 -3.783713 -1.810220 -0.029115 9 1 0 -1.415189 -2.589519 0.063441 10 6 0 0.762207 -1.217270 0.098747 11 6 0 0.174850 1.818335 -0.042904 12 1 0 -2.392233 2.262459 -0.101803 13 1 0 -4.275108 0.627803 -0.105259 14 1 0 0.106429 2.499144 0.830161 15 16 0 2.207888 -0.068324 0.226527 16 8 0 3.208395 -0.822799 -0.456159 17 8 0 1.524336 1.306541 0.037831 18 1 0 0.125623 2.395343 -0.989198 19 1 0 0.878103 -1.845029 0.989127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4006805 0.6733819 0.5354281 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 339.6232562673 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003330 -0.001147 -0.004086 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.528579412050E-01 A.U. after 18 cycles NFock= 17 Conv=0.73D-08 -V/T= 0.9985 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 -0.004281711 0.004827619 -0.008328226 2 6 -0.003234477 -0.010892960 -0.001297273 3 6 0.003825687 -0.000043172 0.006289632 4 6 -0.001772320 0.008954352 -0.006313276 5 6 -0.001785368 0.000508902 -0.002592146 6 6 0.000619550 -0.008581500 0.002674995 7 1 0.004377580 -0.005750787 0.000914943 8 1 -0.000066897 -0.000540173 -0.000127099 9 1 -0.000812165 -0.003018557 -0.001045323 10 6 -0.001335993 0.008228050 0.001892979 11 6 0.012651413 -0.003633336 0.008936238 12 1 -0.000770444 0.000038600 -0.001138711 13 1 -0.000348867 0.000153560 -0.000528987 14 1 0.001087154 0.000139577 0.000425394 15 16 -0.015977117 -0.009574704 0.015999297 16 8 0.022116389 -0.002484366 0.002508028 17 8 -0.011582411 0.028777343 -0.023022532 18 1 0.000054008 0.000687113 0.001857276 19 1 -0.002764013 -0.007795560 0.002894792 ------------------------------------------------------------------- Cartesian Forces: Max 0.028777343 RMS 0.007927537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025853840 RMS 0.005074009 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.09D-02 DEPred=-1.05D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 2.4000D+00 1.3461D+00 Trust test= 1.03D+00 RLast= 4.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01542 0.01710 0.01994 0.01995 0.02128 Eigenvalues --- 0.02158 0.02180 0.02284 0.02450 0.02913 Eigenvalues --- 0.03064 0.03522 0.05310 0.06669 0.07449 Eigenvalues --- 0.08479 0.09670 0.10071 0.11874 0.12075 Eigenvalues --- 0.12586 0.15592 0.15998 0.16000 0.16010 Eigenvalues --- 0.16212 0.21999 0.22258 0.22931 0.23714 Eigenvalues --- 0.24455 0.24660 0.29530 0.33653 0.33670 Eigenvalues --- 0.33684 0.33694 0.36639 0.37230 0.37230 Eigenvalues --- 0.37913 0.39464 0.40279 0.40926 0.42585 Eigenvalues --- 0.44835 0.48444 0.50273 0.62767 0.73400 Eigenvalues --- 0.87004 RFO step: Lambda=-1.01991027D-02 EMin= 1.54192056D-02 Quartic linear search produced a step of 0.17913. Iteration 1 RMS(Cart)= 0.04031190 RMS(Int)= 0.00478678 Iteration 2 RMS(Cart)= 0.00531413 RMS(Int)= 0.00168664 Iteration 3 RMS(Cart)= 0.00006545 RMS(Int)= 0.00168539 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00168539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61271 0.00555 0.00144 0.01263 0.01409 2.62680 R2 2.67201 -0.00593 -0.00126 -0.01617 -0.01741 2.65460 R3 2.05492 0.00054 -0.00040 0.00089 0.00048 2.05540 R4 2.65315 0.01707 -0.00603 0.02358 0.01756 2.67071 R5 2.05685 0.00173 0.00003 0.00449 0.00452 2.06137 R6 2.61996 0.01271 0.00170 0.02719 0.02807 2.64803 R7 2.79025 0.00843 -0.00320 -0.00054 -0.00382 2.78643 R8 2.66355 0.00667 -0.00430 0.00261 -0.00171 2.66184 R9 2.82018 0.00752 -0.00171 0.00530 0.00277 2.82295 R10 2.61664 0.00442 0.00149 0.01045 0.01193 2.62857 R11 2.05747 0.00076 -0.00042 0.00114 0.00072 2.05819 R12 2.05237 0.00062 -0.00040 0.00124 0.00084 2.05321 R13 2.07256 0.00668 0.00245 0.02152 0.02396 2.09652 R14 3.49798 0.00936 -0.00996 0.06812 0.05893 3.55692 R15 2.07034 0.00686 0.00254 0.02218 0.02472 2.09506 R16 2.09617 -0.00069 0.00193 -0.00008 0.00185 2.09802 R17 2.73166 -0.00983 0.01239 -0.08138 -0.06897 2.66269 R18 2.09652 -0.00095 0.00183 -0.00099 0.00084 2.09736 R19 2.69662 0.02038 0.00547 0.06004 0.06550 2.76213 R20 2.92334 0.02585 0.01147 0.04989 0.06200 2.98534 A1 2.08862 0.00161 0.00010 0.00303 0.00308 2.09170 A2 2.10839 -0.00092 -0.00034 -0.00366 -0.00398 2.10442 A3 2.08617 -0.00069 0.00025 0.00063 0.00090 2.08706 A4 2.11613 -0.00059 -0.00192 -0.00774 -0.00972 2.10641 A5 2.10665 -0.00259 0.00110 -0.01067 -0.00955 2.09710 A6 2.06040 0.00317 0.00083 0.01842 0.01927 2.07967 A7 2.07790 -0.00335 0.00276 0.00258 0.00532 2.08323 A8 2.01216 0.00580 -0.00119 0.01946 0.01836 2.03052 A9 2.19305 -0.00245 -0.00158 -0.02211 -0.02378 2.16927 A10 2.09623 -0.00303 -0.00042 -0.01005 -0.01014 2.08609 A11 2.17503 0.00023 -0.00328 -0.00596 -0.01010 2.16493 A12 2.01171 0.00280 0.00368 0.01607 0.02028 2.03200 A13 2.10580 0.00230 -0.00127 0.00309 0.00170 2.10750 A14 2.07797 0.00002 0.00051 0.00401 0.00458 2.08255 A15 2.09940 -0.00232 0.00076 -0.00709 -0.00627 2.09313 A16 2.08161 0.00306 0.00075 0.00908 0.00976 2.09137 A17 2.08938 -0.00133 -0.00028 -0.00248 -0.00272 2.08666 A18 2.11218 -0.00173 -0.00047 -0.00660 -0.00703 2.10515 A19 1.92296 -0.00140 -0.01183 -0.02933 -0.04308 1.87988 A20 2.05019 -0.00098 0.01194 0.00913 0.02296 2.07315 A21 1.93989 0.00016 -0.01163 -0.02456 -0.03841 1.90148 A22 1.86425 0.00174 0.00946 0.02673 0.03557 1.89982 A23 1.88709 -0.00234 -0.00197 -0.02612 -0.03135 1.85574 A24 1.78947 0.00293 0.00645 0.04674 0.05331 1.84278 A25 1.96165 -0.00197 -0.00849 -0.02418 -0.03366 1.92799 A26 1.97270 0.00761 -0.00006 0.04730 0.04712 2.01982 A27 1.94279 0.00089 -0.00846 -0.00877 -0.01731 1.92548 A28 1.80383 -0.00335 0.00809 -0.01044 -0.00184 1.80199 A29 1.92772 -0.00004 0.00176 -0.00038 0.00019 1.92791 A30 1.84752 -0.00347 0.01035 -0.00199 0.00834 1.85586 A31 1.75828 0.00096 -0.01940 -0.03271 -0.06199 1.69629 A32 1.77024 0.00407 -0.00961 -0.00633 -0.01939 1.75085 A33 2.37654 -0.00818 -0.00408 -0.08120 -0.09372 2.28282 A34 2.39497 -0.00843 0.00157 -0.01887 -0.01527 2.37969 D1 0.00358 0.00009 0.00020 -0.00043 -0.00025 0.00333 D2 -3.14106 0.00010 0.00003 0.00385 0.00393 -3.13713 D3 -3.13901 0.00005 0.00015 -0.00199 -0.00189 -3.14090 D4 -0.00046 0.00006 -0.00002 0.00228 0.00229 0.00183 D5 0.00449 0.00010 0.00039 0.00005 0.00036 0.00485 D6 3.14097 0.00003 0.00006 0.00133 0.00141 -3.14081 D7 -3.13612 0.00014 0.00044 0.00160 0.00199 -3.13413 D8 0.00036 0.00007 0.00011 0.00288 0.00303 0.00339 D9 -0.01147 -0.00029 -0.00090 0.00074 -0.00002 -0.01149 D10 -3.14085 0.00025 -0.00009 0.00647 0.00663 -3.13422 D11 3.13309 -0.00030 -0.00073 -0.00338 -0.00412 3.12897 D12 0.00371 0.00024 0.00008 0.00235 0.00253 0.00624 D13 0.01125 0.00031 0.00100 -0.00069 0.00016 0.01142 D14 -3.10721 0.00028 0.00240 -0.00431 -0.00248 -3.10969 D15 3.13926 -0.00022 0.00011 -0.00673 -0.00671 3.13255 D16 0.02080 -0.00025 0.00151 -0.01035 -0.00935 0.01144 D17 1.06747 -0.00023 -0.00799 -0.01384 -0.02063 1.04684 D18 -3.07643 0.00019 0.00430 0.00465 0.00820 -3.06823 D19 -1.02399 0.00352 0.01262 0.05395 0.06483 -0.95916 D20 -2.06098 0.00035 -0.00714 -0.00790 -0.01387 -2.07485 D21 0.07830 0.00077 0.00515 0.01059 0.01496 0.09326 D22 2.13074 0.00409 0.01347 0.05990 0.07159 2.20233 D23 -0.00334 -0.00018 -0.00041 0.00032 -0.00004 -0.00338 D24 -3.14106 -0.00015 -0.00017 -0.00248 -0.00271 3.13942 D25 3.11720 -0.00018 -0.00174 0.00336 0.00206 3.11925 D26 -0.02052 -0.00015 -0.00150 0.00057 -0.00061 -0.02113 D27 -2.07443 -0.00039 -0.00724 -0.01705 -0.02319 -2.09762 D28 -0.04075 -0.00090 -0.00266 -0.01504 -0.01783 -0.05858 D29 2.03582 0.00047 0.00472 0.00848 0.01313 2.04896 D30 1.08929 -0.00036 -0.00587 -0.02021 -0.02541 1.06388 D31 3.12297 -0.00086 -0.00130 -0.01820 -0.02005 3.10292 D32 -1.08364 0.00050 0.00608 0.00532 0.01091 -1.07273 D33 -0.00462 -0.00006 -0.00028 0.00000 -0.00022 -0.00484 D34 -3.14103 0.00001 0.00005 -0.00131 -0.00129 3.14087 D35 3.13305 -0.00009 -0.00053 0.00285 0.00249 3.13554 D36 -0.00336 -0.00001 -0.00020 0.00154 0.00142 -0.00194 D37 -2.61056 0.00641 0.02012 0.12701 0.14571 -2.46485 D38 -0.13316 -0.00028 -0.00816 0.01004 0.00382 -0.12934 D39 -0.44152 0.00527 0.01995 0.11668 0.13499 -0.30653 D40 2.03588 -0.00142 -0.00833 -0.00029 -0.00690 2.02898 D41 1.54081 0.00458 0.02347 0.11765 0.13889 1.67971 D42 -2.26498 -0.00211 -0.00482 0.00068 -0.00299 -2.26797 D43 -0.07074 0.00274 -0.00402 0.05055 0.04832 -0.02243 D44 2.05435 0.00231 -0.00912 0.04008 0.03172 2.08607 D45 -2.20165 -0.00059 -0.00050 0.03433 0.03451 -2.16714 D46 0.14593 -0.00196 0.00838 -0.04711 -0.04104 0.10489 D47 2.22320 -0.00169 -0.04679 -0.17517 -0.21635 2.00684 Item Value Threshold Converged? Maximum Force 0.025854 0.000450 NO RMS Force 0.005074 0.000300 NO Maximum Displacement 0.262644 0.001800 NO RMS Displacement 0.041953 0.001200 NO Predicted change in Energy=-6.224471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589569 -2.433007 -1.659024 2 6 0 -1.904025 -2.347510 -0.452817 3 6 0 -1.476369 -1.096527 0.046684 4 6 0 -1.737334 0.064378 -0.693433 5 6 0 -2.432738 -0.032590 -1.914548 6 6 0 -2.858729 -1.266745 -2.394360 7 1 0 0.158990 -1.739960 1.192035 8 1 0 -2.918405 -3.396695 -2.041393 9 1 0 -1.688662 -3.250348 0.120258 10 6 0 -0.749435 -1.118078 1.329375 11 6 0 -1.299453 1.432841 -0.284614 12 1 0 -2.635587 0.872067 -2.486117 13 1 0 -3.395555 -1.338931 -3.336230 14 1 0 -2.177772 2.100354 -0.159796 15 16 0 -0.253286 0.517632 2.117481 16 8 0 1.056828 0.094310 2.608226 17 8 0 -0.648160 1.519755 0.961836 18 1 0 -0.596542 1.852565 -1.033991 19 1 0 -1.370894 -1.637158 2.086652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390042 0.000000 3 C 2.436152 1.413277 0.000000 4 C 2.809912 2.429586 1.401277 0.000000 5 C 2.419068 2.788378 2.427557 1.408584 0.000000 6 C 1.404754 2.418492 2.810443 2.433632 1.390981 7 H 4.020377 2.707524 2.097673 3.225938 4.391244 8 H 1.087673 2.157157 3.424953 3.897557 3.401347 9 H 2.155348 1.090832 2.165509 3.413484 3.879182 10 C 3.747754 2.453730 1.474515 2.542814 3.812457 11 C 4.300951 3.832082 2.557099 1.493842 2.467490 12 H 3.407303 3.877520 3.410898 2.161696 1.089147 13 H 2.158619 3.399407 3.896940 3.421016 2.157481 14 H 4.792559 4.465903 3.279428 2.150337 2.773736 15 S 5.331649 4.188128 2.896488 3.210775 4.616277 16 O 6.155727 4.909086 3.794296 4.325413 5.713901 17 O 5.124676 4.305134 2.892812 2.458524 3.723987 18 H 4.767490 4.437106 3.261763 2.148255 2.775033 19 H 4.018536 2.690303 2.113026 3.279997 4.439792 6 7 8 9 10 6 C 0.000000 7 H 4.710922 0.000000 8 H 2.159822 4.761321 0.000000 9 H 3.409845 2.616065 2.491269 0.000000 10 C 4.282222 1.109430 4.610705 2.625012 0.000000 11 C 3.764324 3.791334 5.388106 4.716743 3.068333 12 H 2.152377 5.306707 4.301173 4.968316 4.698534 13 H 1.086514 5.770685 2.477633 4.302826 5.368296 14 H 4.098089 4.694243 5.857174 5.380304 3.823098 15 S 5.507181 2.474499 6.302464 4.499654 1.882239 16 O 6.496917 2.485208 7.043333 4.991437 2.523476 17 O 4.890322 3.366040 6.192324 4.954269 2.665240 18 H 4.086342 4.293281 5.827576 5.344600 3.799157 19 H 4.736067 1.775233 4.746737 2.563214 1.108659 11 12 13 14 15 11 C 0.000000 12 H 2.635590 0.000000 13 H 4.624795 2.487721 0.000000 14 H 1.110224 2.670215 4.837501 0.000000 15 S 2.775272 5.195584 6.562290 3.375595 0.000000 16 O 3.963868 6.339650 7.564024 4.706251 1.461654 17 O 1.409033 4.032089 5.847533 1.983650 1.579776 18 H 1.109873 2.688448 4.829124 1.823706 3.439716 19 H 3.879806 5.367110 5.796192 4.434701 2.427575 16 17 18 19 16 O 0.000000 17 O 2.765770 0.000000 18 H 4.369307 2.024043 0.000000 19 H 3.027186 3.428361 4.745124 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990889 -1.063400 -0.022500 2 6 0 -1.683073 -1.528498 0.051771 3 6 0 -0.595981 -0.625485 0.063965 4 6 0 -0.845493 0.751208 -0.013743 5 6 0 -2.174227 1.212688 -0.088642 6 6 0 -3.238963 0.317612 -0.090310 7 1 0 0.878478 -1.872795 -0.754828 8 1 0 -3.826169 -1.760011 -0.031112 9 1 0 -1.484471 -2.599994 0.100422 10 6 0 0.750140 -1.223043 0.135221 11 6 0 0.223441 1.794148 -0.048662 12 1 0 -2.364456 2.283513 -0.146865 13 1 0 -4.263067 0.676019 -0.147485 14 1 0 0.118937 2.486133 0.813215 15 16 0 2.241366 -0.083228 0.276256 16 8 0 3.133641 -0.840102 -0.599769 17 8 0 1.544558 1.320360 0.076029 18 1 0 0.182399 2.356303 -1.004756 19 1 0 0.801186 -1.890957 1.018629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3540085 0.6702815 0.5351628 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 338.9655089660 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000131 -0.000816 0.005422 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.587952888789E-01 A.U. after 18 cycles NFock= 17 Conv=0.61D-08 -V/T= 0.9983 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 -0.000112843 0.001962384 -0.000693788 2 6 -0.001809791 -0.000265659 -0.001319824 3 6 -0.002053465 0.004037131 -0.004975523 4 6 -0.000764403 -0.006955346 -0.001859930 5 6 -0.000961036 -0.001036986 -0.000455746 6 6 0.000424642 -0.001387399 0.001081804 7 1 0.003244529 0.002128301 0.004750563 8 1 0.000037531 -0.000760883 0.000226516 9 1 -0.000573453 0.000249034 -0.001064715 10 6 -0.004546801 0.004321033 0.007684110 11 6 0.001029746 -0.004863441 -0.007434038 12 1 -0.000375544 -0.000132918 -0.000734162 13 1 -0.000358384 0.000598889 -0.000794937 14 1 -0.000403613 0.002803381 -0.000246431 15 16 0.002921779 -0.035894011 0.008396581 16 8 -0.001036632 0.010190074 -0.006307344 17 8 0.001372607 0.023328198 0.001122148 18 1 0.001162522 0.001720451 0.000700667 19 1 0.002802609 -0.000042233 0.001924049 ------------------------------------------------------------------- Cartesian Forces: Max 0.035894011 RMS 0.006511095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015842183 RMS 0.003481321 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.94D-03 DEPred=-6.22D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 2.4000D+00 1.2447D+00 Trust test= 9.54D-01 RLast= 4.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01274 0.01720 0.01991 0.01997 0.02125 Eigenvalues --- 0.02156 0.02179 0.02284 0.02434 0.02895 Eigenvalues --- 0.03100 0.03865 0.05281 0.06460 0.07352 Eigenvalues --- 0.08589 0.10054 0.11827 0.12345 0.12809 Eigenvalues --- 0.13744 0.15025 0.15972 0.16000 0.16012 Eigenvalues --- 0.16250 0.21695 0.22004 0.22719 0.23737 Eigenvalues --- 0.24470 0.24857 0.28273 0.33661 0.33672 Eigenvalues --- 0.33677 0.33685 0.36908 0.37230 0.37241 Eigenvalues --- 0.38181 0.39986 0.40783 0.41968 0.42198 Eigenvalues --- 0.47200 0.48480 0.51697 0.58885 0.73303 Eigenvalues --- 0.81653 RFO step: Lambda=-7.45405551D-03 EMin= 1.27443482D-02 Quartic linear search produced a step of 0.07341. Iteration 1 RMS(Cart)= 0.04574620 RMS(Int)= 0.00349276 Iteration 2 RMS(Cart)= 0.00353507 RMS(Int)= 0.00061909 Iteration 3 RMS(Cart)= 0.00001307 RMS(Int)= 0.00061900 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62680 -0.00017 0.00103 0.00598 0.00704 2.63384 R2 2.65460 -0.00211 -0.00128 -0.01303 -0.01426 2.64034 R3 2.05540 0.00058 0.00004 0.00223 0.00227 2.05767 R4 2.67071 0.00226 0.00129 0.01622 0.01748 2.68818 R5 2.06137 -0.00088 0.00033 -0.00011 0.00022 2.06160 R6 2.64803 0.00037 0.00206 0.01399 0.01619 2.66422 R7 2.78643 0.00980 -0.00028 0.01190 0.01175 2.79818 R8 2.66184 0.00207 -0.00013 0.00461 0.00445 2.66629 R9 2.82295 0.00690 0.00020 0.00972 0.01001 2.83296 R10 2.62857 -0.00098 0.00088 0.00309 0.00399 2.63257 R11 2.05819 0.00034 0.00005 0.00157 0.00163 2.05982 R12 2.05321 0.00083 0.00006 0.00315 0.00321 2.05642 R13 2.09652 0.00088 0.00176 0.01319 0.01495 2.11147 R14 3.55692 -0.00921 0.00433 -0.08356 -0.07932 3.47759 R15 2.09506 -0.00024 0.00181 0.01068 0.01249 2.10755 R16 2.09802 0.00198 0.00014 0.00527 0.00541 2.10343 R17 2.66269 0.00829 -0.00506 0.03691 0.03176 2.69444 R18 2.09736 0.00091 0.00006 0.00200 0.00206 2.09942 R19 2.76213 -0.00600 0.00481 0.02179 0.02660 2.78872 R20 2.98534 0.01584 0.00455 0.03992 0.04428 3.02963 A1 2.09170 0.00037 0.00023 0.00294 0.00319 2.09489 A2 2.10442 -0.00074 -0.00029 -0.00607 -0.00637 2.09804 A3 2.08706 0.00037 0.00007 0.00312 0.00318 2.09024 A4 2.10641 0.00171 -0.00071 0.00203 0.00125 2.10766 A5 2.09710 -0.00175 -0.00070 -0.01209 -0.01277 2.08433 A6 2.07967 0.00004 0.00141 0.01006 0.01150 2.09117 A7 2.08323 -0.00278 0.00039 -0.00903 -0.00858 2.07465 A8 2.03052 0.00156 0.00135 0.01138 0.01298 2.04350 A9 2.16927 0.00121 -0.00175 -0.00251 -0.00462 2.16465 A10 2.08609 0.00033 -0.00074 -0.00074 -0.00145 2.08463 A11 2.16493 0.00053 -0.00074 -0.00767 -0.00878 2.15615 A12 2.03200 -0.00086 0.00149 0.00857 0.01036 2.04235 A13 2.10750 0.00096 0.00012 0.00341 0.00346 2.11097 A14 2.08255 0.00030 0.00034 0.00473 0.00510 2.08765 A15 2.09313 -0.00126 -0.00046 -0.00814 -0.00857 2.08456 A16 2.09137 -0.00059 0.00072 0.00144 0.00218 2.09355 A17 2.08666 0.00098 -0.00020 0.00440 0.00419 2.09085 A18 2.10515 -0.00038 -0.00052 -0.00583 -0.00636 2.09879 A19 1.87988 0.00287 -0.00316 0.00876 0.00498 1.88485 A20 2.07315 -0.00072 0.00169 0.01236 0.01338 2.08653 A21 1.90148 0.00475 -0.00282 0.01358 0.01115 1.91263 A22 1.89982 -0.00399 0.00261 -0.02516 -0.02214 1.87768 A23 1.85574 -0.00107 -0.00230 -0.02864 -0.03107 1.82467 A24 1.84278 -0.00198 0.00391 0.01402 0.01748 1.86026 A25 1.92799 -0.00063 -0.00247 -0.00980 -0.01158 1.91641 A26 2.01982 0.00219 0.00346 0.02008 0.02267 2.04249 A27 1.92548 0.00273 -0.00127 0.00775 0.00600 1.93149 A28 1.80199 -0.00136 -0.00014 -0.00535 -0.00623 1.79576 A29 1.92791 -0.00117 0.00001 -0.01016 -0.01026 1.91765 A30 1.85586 -0.00217 0.00061 -0.00414 -0.00243 1.85343 A31 1.69629 0.00631 -0.00455 0.02348 0.01934 1.71563 A32 1.75085 0.00707 -0.00142 0.03777 0.03542 1.78627 A33 2.28282 -0.00983 -0.00688 -0.11775 -0.12379 2.15903 A34 2.37969 -0.01009 -0.00112 -0.05360 -0.05581 2.32388 D1 0.00333 0.00010 -0.00002 -0.00035 -0.00020 0.00313 D2 -3.13713 0.00010 0.00029 0.00481 0.00545 -3.13168 D3 -3.14090 0.00006 -0.00014 -0.00245 -0.00262 3.13967 D4 0.00183 0.00006 0.00017 0.00271 0.00303 0.00486 D5 0.00485 0.00005 0.00003 -0.00219 -0.00233 0.00253 D6 -3.14081 -0.00002 0.00010 -0.00021 -0.00025 -3.14105 D7 -3.13413 0.00009 0.00015 -0.00010 0.00009 -3.13404 D8 0.00339 0.00003 0.00022 0.00189 0.00218 0.00557 D9 -0.01149 -0.00026 0.00000 0.00435 0.00442 -0.00707 D10 -3.13422 0.00043 0.00049 0.01277 0.01418 -3.12004 D11 3.12897 -0.00026 -0.00030 -0.00078 -0.00126 3.12771 D12 0.00624 0.00043 0.00019 0.00764 0.00850 0.01474 D13 0.01142 0.00026 0.00001 -0.00570 -0.00603 0.00538 D14 -3.10969 0.00005 -0.00018 -0.01537 -0.01555 -3.12524 D15 3.13255 -0.00048 -0.00049 -0.01469 -0.01632 3.11623 D16 0.01144 -0.00070 -0.00069 -0.02436 -0.02584 -0.01440 D17 1.04684 0.00311 -0.00151 0.01267 0.01125 1.05809 D18 -3.06823 -0.00038 0.00060 -0.00471 -0.00460 -3.07283 D19 -0.95916 0.00043 0.00476 0.03474 0.03946 -0.91970 D20 -2.07485 0.00387 -0.00102 0.02162 0.02159 -2.05326 D21 0.09326 0.00038 0.00110 0.00425 0.00575 0.09901 D22 2.20233 0.00119 0.00525 0.04369 0.04980 2.25213 D23 -0.00338 -0.00014 0.00000 0.00312 0.00353 0.00014 D24 3.13942 -0.00011 -0.00020 -0.00026 -0.00027 3.13914 D25 3.11925 0.00007 0.00015 0.01189 0.01222 3.13148 D26 -0.02113 0.00011 -0.00005 0.00851 0.00842 -0.01271 D27 -2.09762 0.00008 -0.00170 -0.01340 -0.01587 -2.11349 D28 -0.05858 -0.00070 -0.00131 -0.01417 -0.01754 -0.07612 D29 2.04896 0.00013 0.00096 0.00081 0.00079 2.04975 D30 1.06388 -0.00015 -0.00187 -0.02270 -0.02506 1.03882 D31 3.10292 -0.00092 -0.00147 -0.02347 -0.02673 3.07619 D32 -1.07273 -0.00009 0.00080 -0.00849 -0.00840 -1.08113 D33 -0.00484 -0.00003 -0.00002 0.00080 0.00066 -0.00418 D34 3.14087 0.00003 -0.00009 -0.00123 -0.00146 3.13941 D35 3.13554 -0.00007 0.00018 0.00421 0.00446 3.14000 D36 -0.00194 0.00000 0.00010 0.00218 0.00234 0.00040 D37 -2.46485 0.00675 0.01070 0.14698 0.15868 -2.30617 D38 -0.12934 0.00101 0.00028 0.04238 0.04494 -0.08440 D39 -0.30653 0.00660 0.00991 0.14633 0.15612 -0.15041 D40 2.02898 0.00086 -0.00051 0.04173 0.04238 2.07135 D41 1.67971 0.00257 0.01020 0.10888 0.11891 1.79862 D42 -2.26797 -0.00317 -0.00022 0.00428 0.00517 -2.26280 D43 -0.02243 0.00407 0.00355 0.10093 0.10333 0.08090 D44 2.08607 0.00356 0.00233 0.09626 0.09717 2.18324 D45 -2.16714 0.00076 0.00253 0.08083 0.08203 -2.08511 D46 0.10489 -0.00378 -0.00301 -0.10622 -0.10825 -0.00336 D47 2.00684 0.00719 -0.01588 -0.09392 -0.10990 1.89694 Item Value Threshold Converged? Maximum Force 0.015842 0.000450 NO RMS Force 0.003481 0.000300 NO Maximum Displacement 0.320783 0.001800 NO RMS Displacement 0.046430 0.001200 NO Predicted change in Energy=-4.352259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.595970 -2.432317 -1.665851 2 6 0 -1.928210 -2.353118 -0.445027 3 6 0 -1.491367 -1.099196 0.065296 4 6 0 -1.737395 0.065897 -0.689480 5 6 0 -2.413310 -0.037189 -1.923687 6 6 0 -2.840300 -1.272524 -2.405700 7 1 0 0.156976 -1.729550 1.226693 8 1 0 -2.924828 -3.397093 -2.048873 9 1 0 -1.734415 -3.265970 0.120053 10 6 0 -0.765522 -1.112486 1.355852 11 6 0 -1.305685 1.436358 -0.261832 12 1 0 -2.607041 0.862052 -2.508454 13 1 0 -3.362439 -1.338663 -3.358173 14 1 0 -2.193766 2.101897 -0.176228 15 16 0 -0.265440 0.479257 2.132282 16 8 0 1.136680 0.135632 2.438475 17 8 0 -0.696249 1.552503 1.021955 18 1 0 -0.581933 1.863925 -0.988203 19 1 0 -1.366482 -1.663061 2.117127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393768 0.000000 3 C 2.448311 1.422526 0.000000 4 C 2.816296 2.438812 1.409844 0.000000 5 C 2.415882 2.790213 2.435958 1.410940 0.000000 6 C 1.397210 2.417402 2.820547 2.439914 1.393094 7 H 4.054554 2.744355 2.112634 3.237899 4.404015 8 H 1.088874 2.157650 3.435819 3.905157 3.400924 9 H 2.150979 1.090950 2.181050 3.428803 3.881083 10 C 3.771364 2.476727 1.480730 2.552745 3.824506 11 C 4.313091 3.844636 2.563304 1.499140 2.481921 12 H 3.400436 3.880188 3.422778 2.167674 1.090008 13 H 2.155807 3.401845 3.908758 3.425708 2.156950 14 H 4.789556 4.471010 3.286137 2.148720 2.770830 15 S 5.323011 4.174886 2.875211 3.209339 4.618543 16 O 6.113308 4.888968 3.750122 4.248444 5.626789 17 O 5.168368 4.350131 2.928979 2.494593 3.761944 18 H 4.793042 4.459928 3.273686 2.158062 2.800590 19 H 4.051458 2.712259 2.131560 3.317215 4.479674 6 7 8 9 10 6 C 0.000000 7 H 4.731471 0.000000 8 H 2.155984 4.796619 0.000000 9 H 3.402388 2.676303 2.477603 0.000000 10 C 4.298789 1.117341 4.634025 2.665229 0.000000 11 C 3.780113 3.791841 5.401610 4.737250 3.066803 12 H 2.149739 5.320480 4.295640 4.971025 4.714112 13 H 1.088213 5.793105 2.478488 4.296863 5.386758 14 H 4.095762 4.708945 5.854925 5.395626 3.836588 15 S 5.503809 2.424325 6.291302 4.498185 1.840263 16 O 6.423808 2.430461 7.008016 5.018880 2.519572 17 O 4.932195 3.397319 6.236590 5.010878 2.686717 18 H 4.116653 4.285419 5.855979 5.373292 3.793062 19 H 4.772905 1.765847 4.773977 2.587082 1.115269 11 12 13 14 15 11 C 0.000000 12 H 2.659072 0.000000 13 H 4.638783 2.477054 0.000000 14 H 1.113085 2.673441 4.829909 0.000000 15 S 2.780276 5.212106 6.560589 3.417692 0.000000 16 O 3.866354 6.246218 7.484434 4.668484 1.475729 17 O 1.425837 4.073283 5.886674 1.995002 1.603209 18 H 1.110965 2.723229 4.858451 1.820423 3.428542 19 H 3.907626 5.413979 5.836778 4.485397 2.408744 16 17 18 19 16 O 0.000000 17 O 2.715452 0.000000 18 H 4.205086 2.037348 0.000000 19 H 3.099094 3.462436 4.764265 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 -3.003828 -1.036098 -0.026984 2 6 0 -1.700733 -1.519834 0.075626 3 6 0 -0.592442 -0.628126 0.087048 4 6 0 -0.832405 0.757314 -0.016062 5 6 0 -2.159292 1.225407 -0.120999 6 6 0 -3.233711 0.338657 -0.123931 7 1 0 0.899013 -1.885675 -0.723726 8 1 0 -3.845489 -1.726866 -0.036682 9 1 0 -1.532048 -2.595654 0.141414 10 6 0 0.757286 -1.231274 0.170770 11 6 0 0.256646 1.787374 -0.035156 12 1 0 -2.348186 2.296119 -0.198549 13 1 0 -4.252692 0.712254 -0.203372 14 1 0 0.119107 2.497289 0.811049 15 16 0 2.232885 -0.139282 0.300113 16 8 0 3.062240 -0.777832 -0.740174 17 8 0 1.591378 1.322632 0.153300 18 1 0 0.254746 2.342172 -0.997674 19 1 0 0.801315 -1.930067 1.038857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3237012 0.6713055 0.5389203 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 338.6115737137 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.005029 -0.000677 0.003967 Ang= -0.74 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) = -0.644703726804E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 0.9981 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 0.002294415 -0.002089119 0.004571813 2 6 0.000980223 0.007722856 0.001137830 3 6 -0.004558504 0.000476423 -0.009687049 4 6 0.001425843 -0.010145957 0.003088180 5 6 0.000695973 -0.000003622 0.002954173 6 6 -0.000274547 0.003985890 -0.001288565 7 1 0.000939230 0.001417658 0.001959709 8 1 0.000053918 -0.000481820 0.000385659 9 1 -0.000023197 0.001846756 -0.000124575 10 6 -0.006595435 -0.006632154 0.001897987 11 6 0.001965014 -0.004158070 -0.002256966 12 1 0.000288633 -0.000050765 0.000153110 13 1 -0.000046407 0.000496345 -0.000401282 14 1 0.001120699 0.001927507 0.000608627 15 16 0.013365465 -0.022763241 0.009773793 16 8 -0.009556943 0.010700537 -0.006057552 17 8 -0.005172432 0.015673416 -0.007688699 18 1 0.000971681 0.000291399 0.001850487 19 1 0.002126371 0.001785961 -0.000876678 ------------------------------------------------------------------- Cartesian Forces: Max 0.022763241 RMS 0.005714973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012828744 RMS 0.003039071 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.68D-03 DEPred=-4.35D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 2.4000D+00 1.2079D+00 Trust test= 1.30D+00 RLast= 4.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00841 0.01728 0.01991 0.01998 0.02121 Eigenvalues --- 0.02154 0.02180 0.02284 0.02415 0.02882 Eigenvalues --- 0.03102 0.03817 0.05253 0.06337 0.07396 Eigenvalues --- 0.08484 0.08787 0.11163 0.12527 0.12768 Eigenvalues --- 0.13129 0.15434 0.15997 0.16000 0.16067 Eigenvalues --- 0.16165 0.22000 0.22305 0.22830 0.23526 Eigenvalues --- 0.24470 0.24802 0.30026 0.33655 0.33673 Eigenvalues --- 0.33679 0.33686 0.36905 0.37230 0.37240 Eigenvalues --- 0.38307 0.39994 0.40949 0.41491 0.42864 Eigenvalues --- 0.47051 0.48482 0.51326 0.67126 0.74665 Eigenvalues --- 0.78086 RFO step: Lambda=-5.79060546D-03 EMin= 8.41124119D-03 Quartic linear search produced a step of 0.84950. Iteration 1 RMS(Cart)= 0.07463112 RMS(Int)= 0.01041213 Iteration 2 RMS(Cart)= 0.01215067 RMS(Int)= 0.00219628 Iteration 3 RMS(Cart)= 0.00025662 RMS(Int)= 0.00218485 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00218485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63384 -0.00342 0.00598 -0.00571 0.00044 2.63428 R2 2.64034 0.00266 -0.01211 0.00686 -0.00492 2.63542 R3 2.05767 0.00027 0.00193 0.00133 0.00326 2.06093 R4 2.68818 -0.01006 0.01485 -0.03105 -0.01635 2.67184 R5 2.06160 -0.00161 0.00019 -0.00512 -0.00493 2.05666 R6 2.66422 -0.00713 0.01375 -0.01458 -0.00014 2.66408 R7 2.79818 0.00118 0.00998 0.00213 0.01308 2.81126 R8 2.66629 -0.00375 0.00378 -0.01060 -0.00699 2.65930 R9 2.83296 0.00110 0.00851 0.00433 0.01308 2.84604 R10 2.63257 -0.00253 0.00339 -0.00292 0.00062 2.63319 R11 2.05982 -0.00018 0.00138 -0.00021 0.00117 2.06099 R12 2.05642 0.00034 0.00273 0.00153 0.00426 2.06068 R13 2.11147 -0.00023 0.01270 0.00593 0.01863 2.13010 R14 3.47759 -0.00003 -0.06738 0.04200 -0.02558 3.45201 R15 2.10755 -0.00263 0.01061 -0.00405 0.00656 2.11411 R16 2.10343 0.00031 0.00459 0.00367 0.00827 2.11169 R17 2.69444 -0.00395 0.02698 -0.02000 0.00636 2.70080 R18 2.09942 -0.00046 0.00175 0.00036 0.00211 2.10153 R19 2.78872 -0.01283 0.02259 -0.02195 0.00065 2.78937 R20 3.02963 0.01154 0.03762 0.02955 0.06595 3.09557 A1 2.09489 -0.00117 0.00271 -0.00346 -0.00060 2.09429 A2 2.09804 0.00002 -0.00541 -0.00299 -0.00849 2.08955 A3 2.09024 0.00115 0.00270 0.00645 0.00907 2.09931 A4 2.10766 0.00143 0.00106 0.00456 0.00529 2.11295 A5 2.08433 0.00020 -0.01085 0.00289 -0.00782 2.07651 A6 2.09117 -0.00163 0.00977 -0.00744 0.00248 2.09365 A7 2.07465 0.00124 -0.00729 0.00446 -0.00274 2.07191 A8 2.04350 -0.00233 0.01102 -0.00589 0.00628 2.04978 A9 2.16465 0.00107 -0.00392 0.00122 -0.00420 2.16045 A10 2.08463 0.00114 -0.00124 0.00128 0.00020 2.08484 A11 2.15615 0.00345 -0.00746 0.01724 0.00813 2.16428 A12 2.04235 -0.00459 0.00880 -0.01846 -0.00829 2.03407 A13 2.11097 -0.00031 0.00294 0.00030 0.00287 2.11384 A14 2.08765 -0.00006 0.00433 -0.00111 0.00340 2.09106 A15 2.08456 0.00037 -0.00728 0.00081 -0.00629 2.07828 A16 2.09355 -0.00233 0.00185 -0.00708 -0.00508 2.08846 A17 2.09085 0.00171 0.00356 0.00800 0.01148 2.10232 A18 2.09879 0.00062 -0.00540 -0.00092 -0.00639 2.09240 A19 1.88485 0.00119 0.00423 0.00865 0.01124 1.89610 A20 2.08653 -0.00300 0.01137 -0.02476 -0.01582 2.07070 A21 1.91263 0.00360 0.00947 0.01574 0.02744 1.94007 A22 1.87768 -0.00057 -0.01881 -0.00012 -0.01766 1.86002 A23 1.82467 -0.00040 -0.02639 -0.00708 -0.03350 1.79117 A24 1.86026 -0.00061 0.01485 0.00893 0.02347 1.88373 A25 1.91641 0.00065 -0.00984 0.00615 -0.00045 1.91597 A26 2.04249 0.00141 0.01925 0.01400 0.02903 2.07152 A27 1.93149 0.00207 0.00510 0.00590 0.00951 1.94099 A28 1.79576 -0.00222 -0.00529 -0.01328 -0.02070 1.77506 A29 1.91765 -0.00057 -0.00872 -0.00997 -0.01902 1.89862 A30 1.85343 -0.00176 -0.00206 -0.00559 -0.00370 1.84973 A31 1.71563 0.00738 0.01643 0.05626 0.07788 1.79351 A32 1.78627 0.00362 0.03009 0.02637 0.05196 1.83823 A33 2.15903 -0.00797 -0.10516 -0.10320 -0.20506 1.95396 A34 2.32388 -0.00668 -0.04741 -0.03704 -0.08829 2.23560 D1 0.00313 0.00011 -0.00017 0.00137 0.00175 0.00487 D2 -3.13168 0.00012 0.00463 0.00186 0.00762 -3.12406 D3 3.13967 0.00005 -0.00222 0.00008 -0.00222 3.13745 D4 0.00486 0.00006 0.00257 0.00057 0.00365 0.00851 D5 0.00253 -0.00007 -0.00198 -0.00602 -0.00846 -0.00593 D6 -3.14105 -0.00010 -0.00021 -0.00523 -0.00590 3.13623 D7 -3.13404 0.00000 0.00008 -0.00471 -0.00442 -3.13846 D8 0.00557 -0.00003 0.00185 -0.00391 -0.00186 0.00371 D9 -0.00707 -0.00008 0.00376 0.00765 0.01166 0.00459 D10 -3.12004 0.00057 0.01205 0.01542 0.03021 -3.08984 D11 3.12771 -0.00009 -0.00107 0.00720 0.00570 3.13341 D12 0.01474 0.00056 0.00722 0.01497 0.02424 0.03898 D13 0.00538 0.00000 -0.00513 -0.01198 -0.01823 -0.01284 D14 -3.12524 -0.00017 -0.01321 -0.01874 -0.03207 3.12588 D15 3.11623 -0.00075 -0.01386 -0.02044 -0.03784 3.07839 D16 -0.01440 -0.00093 -0.02195 -0.02720 -0.05168 -0.06608 D17 1.05809 0.00201 0.00955 0.01654 0.02620 1.08429 D18 -3.07283 0.00000 -0.00390 0.00523 0.00001 -3.07282 D19 -0.91970 0.00003 0.03352 0.01232 0.04567 -0.87404 D20 -2.05326 0.00270 0.01834 0.02469 0.04573 -2.00753 D21 0.09901 0.00068 0.00488 0.01339 0.01953 0.11854 D22 2.25213 0.00071 0.04231 0.02048 0.06519 2.31733 D23 0.00014 0.00005 0.00300 0.00759 0.01188 0.01202 D24 3.13914 0.00006 -0.00023 0.00797 0.00839 -3.13566 D25 3.13148 0.00026 0.01038 0.01413 0.02480 -3.12691 D26 -0.01271 0.00027 0.00715 0.01451 0.02131 0.00860 D27 -2.11349 0.00029 -0.01348 -0.01973 -0.03602 -2.14951 D28 -0.07612 -0.00118 -0.01490 -0.02315 -0.04422 -0.12034 D29 2.04975 -0.00078 0.00067 -0.01517 -0.01808 2.03167 D30 1.03882 0.00009 -0.02129 -0.02645 -0.04954 0.98929 D31 3.07619 -0.00138 -0.02271 -0.02987 -0.05774 3.01846 D32 -1.08113 -0.00098 -0.00713 -0.02189 -0.03159 -1.11272 D33 -0.00418 0.00000 0.00056 0.00156 0.00165 -0.00253 D34 3.13941 0.00002 -0.00124 0.00075 -0.00092 3.13849 D35 3.14000 -0.00002 0.00379 0.00118 0.00510 -3.13808 D36 0.00040 0.00001 0.00199 0.00037 0.00254 0.00294 D37 -2.30617 0.00540 0.13480 0.11595 0.25286 -2.05331 D38 -0.08440 0.00090 0.03818 0.03526 0.07933 -0.00507 D39 -0.15041 0.00426 0.13262 0.10904 0.24126 0.09085 D40 2.07135 -0.00024 0.03600 0.02835 0.06774 2.13909 D41 1.79862 0.00327 0.10102 0.10501 0.20569 2.00431 D42 -2.26280 -0.00123 0.00439 0.02432 0.03216 -2.23064 D43 0.08090 0.00310 0.08778 0.09563 0.17803 0.25893 D44 2.18324 0.00309 0.08255 0.10164 0.17848 2.36172 D45 -2.08511 0.00082 0.06969 0.08265 0.14745 -1.93766 D46 -0.00336 -0.00283 -0.09196 -0.09460 -0.18230 -0.18565 D47 1.89694 0.00583 -0.09336 -0.04905 -0.14636 1.75059 Item Value Threshold Converged? Maximum Force 0.012829 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.539415 0.001800 NO RMS Displacement 0.082177 0.001200 NO Predicted change in Energy=-5.408809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612184 -2.426483 -1.667880 2 6 0 -1.971269 -2.358036 -0.431845 3 6 0 -1.516840 -1.123777 0.086945 4 6 0 -1.728432 0.047502 -0.668556 5 6 0 -2.368174 -0.041672 -1.918800 6 6 0 -2.808835 -1.266341 -2.416425 7 1 0 0.156084 -1.760438 1.249491 8 1 0 -2.950395 -3.390750 -2.048936 9 1 0 -1.811786 -3.275847 0.130889 10 6 0 -0.783786 -1.152254 1.381139 11 6 0 -1.312019 1.424335 -0.222296 12 1 0 -2.529849 0.860034 -2.510626 13 1 0 -3.304830 -1.311918 -3.386490 14 1 0 -2.200561 2.101822 -0.207380 15 16 0 -0.277502 0.432408 2.135759 16 8 0 1.194884 0.329599 2.153029 17 8 0 -0.798454 1.590582 1.101043 18 1 0 -0.545729 1.853743 -0.904304 19 1 0 -1.347016 -1.736156 2.151468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394001 0.000000 3 C 2.444633 1.413875 0.000000 4 C 2.810741 2.429324 1.409769 0.000000 5 C 2.410357 2.781026 2.432844 1.407242 0.000000 6 C 1.394604 2.414927 2.820715 2.438955 1.393423 7 H 4.076515 2.776625 2.134368 3.240209 4.400466 8 H 1.090597 2.154105 3.428736 3.901310 3.401799 9 H 2.144208 1.088339 2.172631 3.419168 3.869196 10 C 3.776667 2.480108 1.487655 2.555977 3.825345 11 C 4.313808 3.845108 2.574968 1.506060 2.478461 12 H 3.393847 3.871604 3.421852 2.166956 1.090629 13 H 2.162321 3.406269 3.911145 3.423480 2.155218 14 H 4.775776 4.471386 3.310376 2.157735 2.748021 15 S 5.300157 4.153073 2.855750 3.180807 4.586405 16 O 6.057153 4.891777 3.706002 4.072677 5.423376 17 O 5.205128 4.395091 2.985334 2.525358 3.774616 18 H 4.813898 4.471517 3.285005 2.171836 2.818352 19 H 4.082232 2.729457 2.160117 3.358489 4.525607 6 7 8 9 10 6 C 0.000000 7 H 4.740656 0.000000 8 H 2.160602 4.815366 0.000000 9 H 3.394264 2.724013 2.461965 0.000000 10 C 4.305267 1.127198 4.633624 2.670122 0.000000 11 C 3.780794 3.803192 5.404252 4.739854 3.080397 12 H 2.146667 5.312212 4.296416 4.959711 4.716341 13 H 1.090465 5.802708 2.497242 4.296295 5.395501 14 H 4.073623 4.753242 5.841398 5.402304 3.888400 15 S 5.478665 2.404588 6.266783 4.486054 1.826726 16 O 6.281457 2.502747 6.977166 5.111590 2.589757 17 O 4.957441 3.487480 6.274303 5.064599 2.757139 18 H 4.140421 4.265405 5.881948 5.383978 3.783640 19 H 4.819055 1.753130 4.790814 2.582518 1.118739 11 12 13 14 15 11 C 0.000000 12 H 2.652923 0.000000 13 H 4.633627 2.466802 0.000000 14 H 1.117460 2.637311 4.793722 0.000000 15 S 2.759451 5.181199 6.534724 3.460549 0.000000 16 O 3.622868 5.992051 7.323133 4.499039 1.476072 17 O 1.429200 4.071312 5.902913 1.984752 1.638107 18 H 1.112082 2.739427 4.878042 1.812654 3.366618 19 H 3.952807 5.465749 5.889142 4.585060 2.418011 16 17 18 19 16 O 0.000000 17 O 2.582663 0.000000 18 H 3.834061 2.038269 0.000000 19 H 3.275455 3.531500 4.781963 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 -3.028926 -0.957633 -0.035344 2 6 0 -1.746533 -1.487917 0.096965 3 6 0 -0.608052 -0.649604 0.108581 4 6 0 -0.791238 0.743081 -0.011087 5 6 0 -2.092241 1.260109 -0.153926 6 6 0 -3.203790 0.419891 -0.164840 7 1 0 0.864028 -1.948242 -0.729302 8 1 0 -3.891556 -1.624843 -0.045502 9 1 0 -1.628058 -2.566572 0.180323 10 6 0 0.725221 -1.304987 0.185865 11 6 0 0.332997 1.745078 0.006675 12 1 0 -2.240220 2.336143 -0.252552 13 1 0 -4.203180 0.842339 -0.273802 14 1 0 0.163118 2.489526 0.822552 15 16 0 2.212483 -0.251984 0.313014 16 8 0 2.951095 -0.580487 -0.922027 17 8 0 1.654670 1.288182 0.301699 18 1 0 0.405193 2.286007 -0.962300 19 1 0 0.760205 -2.052302 1.017654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3043066 0.6772787 0.5494090 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 338.9221115012 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 -0.017116 -0.001061 0.009910 Ang= -2.27 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) = -0.700728103437E-01 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 0.9980 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 0.000927792 -0.004010737 0.002703860 2 6 0.000836773 0.003128770 0.001183277 3 6 0.000648848 0.003249115 -0.002727817 4 6 0.003289107 -0.002865670 0.007381093 5 6 -0.000372299 0.001717007 0.001334037 6 6 -0.000975630 0.003516017 -0.002746168 7 1 -0.003122343 0.002898867 -0.000627539 8 1 -0.000089639 0.000586746 0.000013396 9 1 0.000291270 0.000388973 0.001067957 10 6 0.000163311 -0.008420467 -0.000453538 11 6 0.000211238 -0.000233862 -0.001399735 12 1 0.000478064 0.000197598 0.000393099 13 1 0.000462743 -0.000309678 0.000699912 14 1 0.001389595 0.000020155 -0.000210126 15 16 0.014929373 -0.007016421 0.004910367 16 8 -0.010674320 0.001362204 -0.001315435 17 8 -0.009881623 0.002312706 -0.008171698 18 1 0.000781489 -0.001568281 0.001442330 19 1 0.000706252 0.005046957 -0.003477273 ------------------------------------------------------------------- Cartesian Forces: Max 0.014929373 RMS 0.003922956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010757933 RMS 0.002149709 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.60D-03 DEPred=-5.41D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 2.4000D+00 1.9332D+00 Trust test= 1.04D+00 RLast= 6.44D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00801 0.01745 0.01991 0.01998 0.02120 Eigenvalues --- 0.02151 0.02181 0.02282 0.02416 0.02894 Eigenvalues --- 0.03090 0.04043 0.05292 0.06221 0.07329 Eigenvalues --- 0.08443 0.09469 0.11386 0.12572 0.12936 Eigenvalues --- 0.13107 0.15483 0.16000 0.16007 0.16064 Eigenvalues --- 0.16153 0.22003 0.22248 0.22811 0.23437 Eigenvalues --- 0.24441 0.24816 0.29732 0.33660 0.33679 Eigenvalues --- 0.33684 0.33722 0.37204 0.37224 0.37281 Eigenvalues --- 0.38295 0.39987 0.40148 0.41536 0.42929 Eigenvalues --- 0.45731 0.48470 0.51488 0.65459 0.74162 Eigenvalues --- 0.76486 RFO step: Lambda=-1.82364279D-03 EMin= 8.01483462D-03 Quartic linear search produced a step of 0.26190. Iteration 1 RMS(Cart)= 0.04020259 RMS(Int)= 0.00224000 Iteration 2 RMS(Cart)= 0.00201180 RMS(Int)= 0.00074918 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00074918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63428 -0.00087 0.00012 0.00227 0.00249 2.63677 R2 2.63542 0.00364 -0.00129 0.00689 0.00579 2.64121 R3 2.06093 -0.00050 0.00085 -0.00183 -0.00097 2.05996 R4 2.67184 -0.00437 -0.00428 -0.00469 -0.00904 2.66280 R5 2.05666 0.00027 -0.00129 0.00244 0.00115 2.05781 R6 2.66408 -0.00602 -0.00004 -0.00923 -0.00901 2.65507 R7 2.81126 -0.00545 0.00343 -0.00482 -0.00080 2.81046 R8 2.65930 -0.00157 -0.00183 -0.00080 -0.00274 2.65656 R9 2.84604 -0.00528 0.00342 -0.00643 -0.00306 2.84298 R10 2.63319 -0.00005 0.00016 0.00312 0.00336 2.63654 R11 2.06099 -0.00012 0.00031 0.00004 0.00034 2.06133 R12 2.06068 -0.00082 0.00111 -0.00297 -0.00185 2.05883 R13 2.13010 -0.00409 0.00488 -0.00968 -0.00480 2.12530 R14 3.45201 -0.00166 -0.00670 -0.02014 -0.02674 3.42528 R15 2.11411 -0.00538 0.00172 -0.01289 -0.01118 2.10293 R16 2.11169 -0.00110 0.00217 -0.00086 0.00130 2.11300 R17 2.70080 -0.00609 0.00166 -0.01978 -0.01854 2.68226 R18 2.10153 -0.00095 0.00055 -0.00054 0.00001 2.10155 R19 2.78937 -0.01076 0.00017 -0.01936 -0.01919 2.77018 R20 3.09557 0.00673 0.01727 0.01664 0.03332 3.12889 A1 2.09429 -0.00122 -0.00016 -0.00239 -0.00247 2.09182 A2 2.08955 0.00090 -0.00222 0.00399 0.00172 2.09128 A3 2.09931 0.00032 0.00237 -0.00160 0.00074 2.10005 A4 2.11295 0.00004 0.00138 -0.00153 -0.00033 2.11262 A5 2.07651 0.00112 -0.00205 0.00445 0.00249 2.07900 A6 2.09365 -0.00116 0.00065 -0.00291 -0.00216 2.09149 A7 2.07191 0.00204 -0.00072 0.00502 0.00423 2.07615 A8 2.04978 -0.00323 0.00165 -0.00520 -0.00296 2.04682 A9 2.16045 0.00119 -0.00110 0.00029 -0.00141 2.15904 A10 2.08484 0.00084 0.00005 0.00135 0.00154 2.08638 A11 2.16428 0.00299 0.00213 0.00496 0.00605 2.17032 A12 2.03407 -0.00383 -0.00217 -0.00632 -0.00761 2.02646 A13 2.11384 -0.00059 0.00075 -0.00223 -0.00173 2.11210 A14 2.09106 -0.00032 0.00089 -0.00120 -0.00018 2.09087 A15 2.07828 0.00091 -0.00165 0.00342 0.00191 2.08018 A16 2.08846 -0.00112 -0.00133 -0.00042 -0.00170 2.08677 A17 2.10232 0.00022 0.00301 -0.00273 0.00025 2.10257 A18 2.09240 0.00090 -0.00167 0.00315 0.00145 2.09385 A19 1.89610 -0.00049 0.00294 -0.00394 -0.00133 1.89477 A20 2.07070 -0.00080 -0.00414 -0.00104 -0.00607 2.06463 A21 1.94007 0.00037 0.00719 -0.01112 -0.00324 1.93683 A22 1.86002 0.00076 -0.00463 0.01165 0.00733 1.86735 A23 1.79117 0.00142 -0.00877 0.01760 0.00878 1.79995 A24 1.88373 -0.00090 0.00615 -0.00915 -0.00287 1.88086 A25 1.91597 0.00076 -0.00012 0.00537 0.00653 1.92249 A26 2.07152 -0.00192 0.00760 -0.01349 -0.00832 2.06320 A27 1.94099 0.00063 0.00249 -0.00696 -0.00463 1.93637 A28 1.77506 0.00008 -0.00542 0.00686 0.00118 1.77623 A29 1.89862 0.00027 -0.00498 0.00351 -0.00163 1.89699 A30 1.84973 0.00025 -0.00097 0.00694 0.00759 1.85731 A31 1.79351 0.00113 0.02040 -0.00142 0.02017 1.81367 A32 1.83823 -0.00199 0.01361 -0.00689 0.00403 1.84225 A33 1.95396 -0.00040 -0.05371 -0.01137 -0.06385 1.89012 A34 2.23560 0.00023 -0.02312 0.00238 -0.02320 2.21240 D1 0.00487 0.00000 0.00046 0.00039 0.00102 0.00590 D2 -3.12406 -0.00003 0.00200 -0.00036 0.00198 -3.12208 D3 3.13745 0.00002 -0.00058 0.00063 0.00004 3.13749 D4 0.00851 -0.00001 0.00096 -0.00013 0.00099 0.00950 D5 -0.00593 -0.00013 -0.00222 -0.00770 -0.01002 -0.01596 D6 3.13623 -0.00008 -0.00154 -0.00556 -0.00723 3.12901 D7 -3.13846 -0.00016 -0.00116 -0.00796 -0.00904 3.13569 D8 0.00371 -0.00011 -0.00049 -0.00583 -0.00624 -0.00253 D9 0.00459 0.00021 0.00305 0.01248 0.01563 0.02022 D10 -3.08984 0.00015 0.00791 0.01002 0.01870 -3.07114 D11 3.13341 0.00026 0.00149 0.01330 0.01470 -3.13508 D12 0.03898 0.00020 0.00635 0.01084 0.01777 0.05675 D13 -0.01284 -0.00029 -0.00477 -0.01795 -0.02311 -0.03595 D14 3.12588 -0.00051 -0.00840 -0.01913 -0.02770 3.09818 D15 3.07839 -0.00035 -0.00991 -0.01547 -0.02642 3.05197 D16 -0.06608 -0.00057 -0.01354 -0.01665 -0.03101 -0.09709 D17 1.08429 0.00065 0.00686 0.00589 0.01274 1.09703 D18 -3.07282 0.00068 0.00000 0.01757 0.01709 -3.05573 D19 -0.87404 -0.00096 0.01196 -0.00711 0.00470 -0.86933 D20 -2.00753 0.00057 0.01198 0.00317 0.01581 -1.99172 D21 0.11854 0.00060 0.00512 0.01485 0.02015 0.13870 D22 2.31733 -0.00104 0.01707 -0.00983 0.00777 2.32510 D23 0.01202 0.00013 0.00311 0.01097 0.01443 0.02646 D24 -3.13566 0.00014 0.00220 0.01048 0.01286 -3.12280 D25 -3.12691 0.00033 0.00650 0.01205 0.01864 -3.10827 D26 0.00860 0.00034 0.00558 0.01156 0.01706 0.02566 D27 -2.14951 -0.00006 -0.00943 -0.02908 -0.03919 -2.18870 D28 -0.12034 -0.00065 -0.01158 -0.02484 -0.03811 -0.15845 D29 2.03167 -0.00131 -0.00473 -0.03253 -0.03846 1.99321 D30 0.98929 -0.00027 -0.01297 -0.03022 -0.04363 0.94566 D31 3.01846 -0.00086 -0.01512 -0.02598 -0.04255 2.97590 D32 -1.11272 -0.00152 -0.00827 -0.03367 -0.04289 -1.15561 D33 -0.00253 0.00008 0.00043 0.00202 0.00232 -0.00021 D34 3.13849 0.00003 -0.00024 -0.00010 -0.00046 3.13803 D35 -3.13808 0.00007 0.00134 0.00252 0.00390 -3.13418 D36 0.00294 0.00002 0.00066 0.00040 0.00112 0.00406 D37 -2.05331 0.00080 0.06622 0.03628 0.10321 -1.95010 D38 -0.00507 0.00006 0.02078 0.02032 0.04238 0.03731 D39 0.09085 0.00023 0.06319 0.04008 0.10328 0.19414 D40 2.13909 -0.00052 0.01774 0.02412 0.04246 2.18155 D41 2.00431 0.00179 0.05387 0.06137 0.11534 2.11965 D42 -2.23064 0.00104 0.00842 0.04541 0.05452 -2.17612 D43 0.25893 0.00132 0.04662 0.07289 0.11774 0.37666 D44 2.36172 0.00126 0.04674 0.07731 0.12223 2.48395 D45 -1.93766 0.00168 0.03862 0.08637 0.12360 -1.81406 D46 -0.18565 -0.00121 -0.04774 -0.06732 -0.11427 -0.29992 D47 1.75059 -0.00113 -0.03833 -0.07777 -0.11685 1.63374 Item Value Threshold Converged? Maximum Force 0.010758 0.000450 NO RMS Force 0.002150 0.000300 NO Maximum Displacement 0.256139 0.001800 NO RMS Displacement 0.040487 0.001200 NO Predicted change in Energy=-1.355357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620235 -2.423210 -1.659890 2 6 0 -1.986258 -2.356644 -0.418697 3 6 0 -1.518547 -1.130098 0.093521 4 6 0 -1.721002 0.041278 -0.655421 5 6 0 -2.343433 -0.039223 -1.913334 6 6 0 -2.791914 -1.260747 -2.416645 7 1 0 0.162777 -1.772924 1.234374 8 1 0 -2.970857 -3.383332 -2.038715 9 1 0 -1.842435 -3.272443 0.152646 10 6 0 -0.774284 -1.168435 1.380557 11 6 0 -1.320929 1.418735 -0.201660 12 1 0 -2.486845 0.865203 -2.506054 13 1 0 -3.275039 -1.302990 -3.392238 14 1 0 -2.201562 2.106846 -0.236977 15 16 0 -0.278200 0.404032 2.133342 16 8 0 1.183131 0.404852 2.017486 17 8 0 -0.879232 1.582228 1.137310 18 1 0 -0.518368 1.833484 -0.850214 19 1 0 -1.333465 -1.750258 2.146833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395319 0.000000 3 C 2.441374 1.409091 0.000000 4 C 2.809142 2.424134 1.405000 0.000000 5 C 2.413348 2.780639 2.428562 1.405790 0.000000 6 C 1.397667 2.416995 2.817706 2.438039 1.395199 7 H 4.067529 2.773396 2.131108 3.226651 4.381196 8 H 1.090082 2.155918 3.425303 3.899178 3.404768 9 H 2.147430 1.088948 2.167497 3.412985 3.869494 10 C 3.771778 2.473467 1.487232 2.550469 3.819303 11 C 4.309893 3.839694 2.573467 1.504442 2.470018 12 H 3.398153 3.871426 3.417106 2.165688 1.090811 13 H 2.164415 3.407798 3.907132 3.422317 2.156885 14 H 4.766694 4.472372 3.324687 2.161621 2.726887 15 S 5.278923 4.129370 2.837760 3.160770 4.564784 16 O 5.998884 4.858588 3.654692 3.963661 5.299548 17 O 5.186419 4.377370 2.975723 2.509380 3.752254 18 H 4.815897 4.460727 3.267080 2.167089 2.822786 19 H 4.074283 2.715840 2.152892 3.348495 4.520247 6 7 8 9 10 6 C 0.000000 7 H 4.724666 0.000000 8 H 2.163380 4.808970 0.000000 9 H 3.398483 2.727557 2.467326 0.000000 10 C 4.300942 1.124659 4.628404 2.659993 0.000000 11 C 3.774862 3.801350 5.399711 4.733356 3.081506 12 H 2.149587 5.288762 4.301478 4.960248 4.708959 13 H 1.089484 5.783162 2.500474 4.300849 5.389941 14 H 4.054646 4.775728 5.829247 5.405324 3.921862 15 S 5.458262 2.396193 6.245045 4.459423 1.812578 16 O 6.183585 2.529247 6.932439 5.114115 2.590827 17 O 4.936745 3.514576 6.254503 5.046301 2.763391 18 H 4.146925 4.220858 5.885780 5.369300 3.748781 19 H 4.815810 1.752665 4.781924 2.559859 1.112825 11 12 13 14 15 11 C 0.000000 12 H 2.641210 0.000000 13 H 4.626676 2.471363 0.000000 14 H 1.118149 2.602263 4.768124 0.000000 15 S 2.751206 5.158951 6.513601 3.495326 0.000000 16 O 3.496124 5.843206 7.215062 4.408574 1.465916 17 O 1.419388 4.046311 5.880576 1.977989 1.655737 18 H 1.112090 2.748504 4.888619 1.812161 3.317019 19 H 3.944375 5.460794 5.886516 4.616643 2.398902 16 17 18 19 16 O 0.000000 17 O 2.532640 0.000000 18 H 3.627642 2.035584 0.000000 19 H 3.315793 3.511542 4.742350 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 -3.027720 -0.930609 -0.028225 2 6 0 -1.750839 -1.475834 0.110412 3 6 0 -0.605876 -0.654497 0.108665 4 6 0 -0.766550 0.736150 -0.010951 5 6 0 -2.055736 1.273823 -0.169553 6 6 0 -3.181961 0.450347 -0.178700 7 1 0 0.839493 -1.962262 -0.752891 8 1 0 -3.899537 -1.584989 -0.028015 9 1 0 -1.643249 -2.555008 0.208469 10 6 0 0.717631 -1.330152 0.169304 11 6 0 0.364240 1.727720 0.027126 12 1 0 -2.183778 2.351398 -0.280479 13 1 0 -4.173409 0.885574 -0.299460 14 1 0 0.173024 2.500041 0.812757 15 16 0 2.202768 -0.299966 0.305405 16 8 0 2.877713 -0.482467 -0.983026 17 8 0 1.654734 1.260222 0.388698 18 1 0 0.478475 2.238308 -0.954197 19 1 0 0.745989 -2.077342 0.993490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2994847 0.6861046 0.5582868 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 339.7971615722 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008642 -0.000918 0.003408 Ang= -1.07 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) = -0.717834698769E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 0.9979 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 0.000926349 -0.001323348 0.001952055 2 6 -0.000864274 -0.000902527 -0.001576990 3 6 0.002002800 0.002939703 -0.000276921 4 6 0.001387779 0.000316544 0.004492888 5 6 -0.002115392 -0.000650400 -0.000912728 6 6 0.000057901 0.002307482 -0.000323289 7 1 -0.002073450 0.001973174 -0.000764883 8 1 -0.000042894 0.000656708 -0.000009783 9 1 0.000104717 0.000210065 0.000475020 10 6 -0.000596367 -0.008597330 -0.001477474 11 6 0.000690521 0.000740061 -0.004441887 12 1 0.000267955 -0.000094811 0.000283152 13 1 0.000364479 -0.000333475 0.000512728 14 1 0.001293977 -0.000349557 -0.000335530 15 16 0.008178698 0.002972997 0.001281317 16 8 -0.000268645 -0.001164121 0.001271455 17 8 -0.009512964 -0.000202859 0.000295217 18 1 0.000883787 -0.001063865 0.000757103 19 1 -0.000684977 0.002565561 -0.001201449 ------------------------------------------------------------------- Cartesian Forces: Max 0.009512964 RMS 0.002470425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003772817 RMS 0.001085829 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.71D-03 DEPred=-1.36D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 3.2512D+00 1.1108D+00 Trust test= 1.26D+00 RLast= 3.70D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.01697 0.01991 0.01997 0.02120 Eigenvalues --- 0.02151 0.02181 0.02281 0.02410 0.02914 Eigenvalues --- 0.03031 0.04140 0.05557 0.06315 0.07268 Eigenvalues --- 0.08452 0.09409 0.11543 0.12535 0.12984 Eigenvalues --- 0.13422 0.15948 0.15973 0.16000 0.16110 Eigenvalues --- 0.16457 0.21975 0.22041 0.22187 0.23322 Eigenvalues --- 0.24334 0.24828 0.30132 0.33621 0.33661 Eigenvalues --- 0.33684 0.33721 0.36540 0.37239 0.37342 Eigenvalues --- 0.38270 0.39997 0.40869 0.42223 0.42933 Eigenvalues --- 0.48071 0.48491 0.51547 0.63408 0.72699 Eigenvalues --- 0.76503 RFO step: Lambda=-1.96351835D-03 EMin= 5.04141430D-03 Quartic linear search produced a step of 0.67940. Iteration 1 RMS(Cart)= 0.04682186 RMS(Int)= 0.00373732 Iteration 2 RMS(Cart)= 0.00337928 RMS(Int)= 0.00121595 Iteration 3 RMS(Cart)= 0.00002410 RMS(Int)= 0.00121574 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00121574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63677 -0.00179 0.00169 -0.00506 -0.00314 2.63363 R2 2.64121 0.00086 0.00393 0.00371 0.00800 2.64921 R3 2.05996 -0.00056 -0.00066 -0.00244 -0.00311 2.05685 R4 2.66280 0.00029 -0.00614 0.00185 -0.00441 2.65838 R5 2.05781 0.00009 0.00078 0.00026 0.00104 2.05885 R6 2.65507 -0.00203 -0.00612 -0.00726 -0.01294 2.64213 R7 2.81046 -0.00256 -0.00054 -0.00320 -0.00242 2.80804 R8 2.65656 0.00065 -0.00186 0.00412 0.00202 2.65858 R9 2.84298 -0.00278 -0.00208 -0.00566 -0.00809 2.83489 R10 2.63654 -0.00138 0.00228 -0.00408 -0.00168 2.63486 R11 2.06133 -0.00027 0.00023 -0.00092 -0.00068 2.06065 R12 2.05883 -0.00061 -0.00126 -0.00269 -0.00395 2.05488 R13 2.12530 -0.00269 -0.00326 -0.01238 -0.01564 2.10965 R14 3.42528 0.00364 -0.01817 0.03932 0.02163 3.44691 R15 2.10293 -0.00182 -0.00759 -0.00978 -0.01738 2.08556 R16 2.11300 -0.00122 0.00088 -0.00420 -0.00332 2.10968 R17 2.68226 0.00022 -0.01260 0.00754 -0.00615 2.67611 R18 2.10155 -0.00020 0.00001 -0.00044 -0.00043 2.10111 R19 2.77018 -0.00037 -0.01304 -0.00707 -0.02011 2.75008 R20 3.12889 0.00377 0.02263 0.00687 0.02839 3.15728 A1 2.09182 -0.00016 -0.00168 -0.00085 -0.00236 2.08945 A2 2.09128 0.00040 0.00117 0.00348 0.00457 2.09584 A3 2.10005 -0.00025 0.00050 -0.00262 -0.00220 2.09785 A4 2.11262 -0.00011 -0.00023 0.00012 -0.00042 2.11219 A5 2.07900 0.00057 0.00169 0.00434 0.00619 2.08519 A6 2.09149 -0.00046 -0.00147 -0.00445 -0.00576 2.08573 A7 2.07615 0.00052 0.00288 0.00131 0.00389 2.08003 A8 2.04682 -0.00165 -0.00201 -0.00705 -0.00806 2.03876 A9 2.15904 0.00114 -0.00096 0.00577 0.00409 2.16313 A10 2.08638 -0.00023 0.00105 -0.00065 0.00082 2.08720 A11 2.17032 0.00146 0.00411 0.00744 0.00919 2.17951 A12 2.02646 -0.00123 -0.00517 -0.00680 -0.01004 2.01642 A13 2.11210 -0.00009 -0.00118 -0.00046 -0.00218 2.10993 A14 2.09087 -0.00023 -0.00012 -0.00167 -0.00152 2.08935 A15 2.08018 0.00032 0.00129 0.00214 0.00370 2.08389 A16 2.08677 0.00007 -0.00115 0.00015 -0.00095 2.08582 A17 2.10257 -0.00039 0.00017 -0.00316 -0.00302 2.09955 A18 2.09385 0.00031 0.00098 0.00301 0.00396 2.09780 A19 1.89477 -0.00039 -0.00090 0.00382 0.00322 1.89799 A20 2.06463 -0.00025 -0.00412 -0.01268 -0.01831 2.04632 A21 1.93683 -0.00026 -0.00220 -0.00037 -0.00250 1.93432 A22 1.86735 0.00032 0.00498 0.00237 0.00770 1.87506 A23 1.79995 0.00118 0.00597 0.02520 0.03107 1.83103 A24 1.88086 -0.00036 -0.00195 -0.01269 -0.01443 1.86644 A25 1.92249 -0.00005 0.00443 0.01003 0.01627 1.93876 A26 2.06320 -0.00138 -0.00565 -0.01666 -0.02753 2.03566 A27 1.93637 0.00073 -0.00314 0.00368 0.00107 1.93744 A28 1.77623 0.00024 0.00080 -0.00584 -0.00382 1.77241 A29 1.89699 0.00024 -0.00111 0.00578 0.00430 1.90129 A30 1.85731 0.00026 0.00515 0.00364 0.01091 1.86822 A31 1.81367 0.00075 0.01370 0.03118 0.04573 1.85940 A32 1.84225 -0.00239 0.00274 -0.01045 -0.01320 1.82906 A33 1.89012 0.00233 -0.04338 0.02690 -0.01504 1.87508 A34 2.21240 0.00089 -0.01576 -0.00773 -0.03042 2.18198 D1 0.00590 -0.00007 0.00069 0.00018 0.00098 0.00687 D2 -3.12208 -0.00011 0.00134 -0.00078 0.00072 -3.12136 D3 3.13749 0.00001 0.00002 0.00139 0.00143 3.13892 D4 0.00950 -0.00003 0.00067 0.00042 0.00118 0.01068 D5 -0.01596 -0.00005 -0.00681 -0.00610 -0.01293 -0.02889 D6 3.12901 -0.00003 -0.00491 -0.00679 -0.01174 3.11727 D7 3.13569 -0.00014 -0.00614 -0.00735 -0.01343 3.12226 D8 -0.00253 -0.00012 -0.00424 -0.00803 -0.01223 -0.01477 D9 0.02022 0.00014 0.01062 0.00946 0.02014 0.04036 D10 -3.07114 -0.00011 0.01270 0.00870 0.02169 -3.04945 D11 -3.13508 0.00019 0.00999 0.01050 0.02049 -3.11459 D12 0.05675 -0.00006 0.01207 0.00974 0.02204 0.07878 D13 -0.03595 -0.00008 -0.01570 -0.01302 -0.02897 -0.06492 D14 3.09818 -0.00041 -0.01882 -0.01467 -0.03367 3.06451 D15 3.05197 0.00011 -0.01795 -0.01261 -0.03100 3.02097 D16 -0.09709 -0.00022 -0.02107 -0.01426 -0.03570 -0.13279 D17 1.09703 0.00023 0.00866 0.01179 0.02046 1.11750 D18 -3.05573 0.00015 0.01161 0.00893 0.02017 -3.03557 D19 -0.86933 -0.00082 0.00319 -0.02019 -0.01723 -0.88656 D20 -1.99172 -0.00001 0.01074 0.01116 0.02212 -1.96960 D21 0.13870 -0.00009 0.01369 0.00829 0.02183 0.16052 D22 2.32510 -0.00106 0.00528 -0.02082 -0.01556 2.30953 D23 0.02646 -0.00005 0.00981 0.00727 0.01722 0.04368 D24 -3.12280 0.00001 0.00874 0.00923 0.01804 -3.10476 D25 -3.10827 0.00024 0.01266 0.00873 0.02141 -3.08686 D26 0.02566 0.00030 0.01159 0.01068 0.02223 0.04789 D27 -2.18870 0.00000 -0.02662 -0.03726 -0.06375 -2.25245 D28 -0.15845 -0.00065 -0.02590 -0.04838 -0.07488 -0.23334 D29 1.99321 -0.00075 -0.02613 -0.05351 -0.08082 1.91239 D30 0.94566 -0.00031 -0.02964 -0.03884 -0.06824 0.87742 D31 2.97590 -0.00097 -0.02891 -0.04996 -0.07937 2.89653 D32 -1.15561 -0.00106 -0.02914 -0.05508 -0.08531 -1.24092 D33 -0.00021 0.00011 0.00158 0.00240 0.00394 0.00373 D34 3.13803 0.00009 -0.00031 0.00307 0.00273 3.14077 D35 -3.13418 0.00005 0.00265 0.00048 0.00314 -3.13104 D36 0.00406 0.00003 0.00076 0.00115 0.00194 0.00599 D37 -1.95010 -0.00108 0.07012 0.00702 0.07780 -1.87230 D38 0.03731 0.00088 0.02880 0.04567 0.07453 0.11184 D39 0.19414 -0.00151 0.07017 0.00511 0.07549 0.26963 D40 2.18155 0.00045 0.02885 0.04376 0.07223 2.25378 D41 2.11965 -0.00019 0.07836 0.02929 0.10794 2.22759 D42 -2.17612 0.00177 0.03704 0.06794 0.10467 -2.07145 D43 0.37666 0.00198 0.07999 0.12229 0.20026 0.57692 D44 2.48395 0.00132 0.08304 0.12127 0.20274 2.68668 D45 -1.81406 0.00178 0.08398 0.12653 0.20980 -1.60426 D46 -0.29992 -0.00198 -0.07763 -0.11478 -0.19192 -0.49184 D47 1.63374 -0.00124 -0.07939 -0.07281 -0.15252 1.48122 Item Value Threshold Converged? Maximum Force 0.003773 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.235847 0.001800 NO RMS Displacement 0.048059 0.001200 NO Predicted change in Energy=-1.410786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635236 -2.419761 -1.650599 2 6 0 -2.004076 -2.357381 -0.409621 3 6 0 -1.515606 -1.138403 0.094813 4 6 0 -1.712258 0.032533 -0.643477 5 6 0 -2.322460 -0.038515 -1.909125 6 6 0 -2.780846 -1.254032 -2.415580 7 1 0 0.177245 -1.791866 1.202905 8 1 0 -3.005214 -3.371557 -2.027295 9 1 0 -1.876138 -3.269000 0.173122 10 6 0 -0.753161 -1.197638 1.368867 11 6 0 -1.330821 1.409352 -0.185924 12 1 0 -2.445584 0.868717 -2.501449 13 1 0 -3.251513 -1.295827 -3.394943 14 1 0 -2.187247 2.118161 -0.288178 15 16 0 -0.261102 0.389051 2.122104 16 8 0 1.174415 0.516118 1.919674 17 8 0 -1.004037 1.555207 1.184252 18 1 0 -0.468469 1.798777 -0.769818 19 1 0 -1.314588 -1.757585 2.136498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393658 0.000000 3 C 2.437604 1.406756 0.000000 4 C 2.807121 2.418995 1.398154 0.000000 5 C 2.415574 2.779752 2.424156 1.406861 0.000000 6 C 1.401899 2.417566 2.813587 2.436695 1.394309 7 H 4.055464 2.770957 2.126176 3.210573 4.359758 8 H 1.088438 2.155852 3.421878 3.895448 3.404304 9 H 2.150208 1.089498 2.162305 3.404969 3.869236 10 C 3.762043 2.464307 1.485949 2.546117 3.814642 11 C 4.302195 3.832961 2.569828 1.500160 2.459489 12 H 3.402059 3.870192 3.410860 2.165418 1.090449 13 H 2.164662 3.405165 3.900840 3.421172 2.156764 14 H 4.759162 4.480935 3.347087 2.168340 2.701296 15 S 5.268703 4.121951 2.831397 3.143469 4.547836 16 O 5.989965 4.877029 3.647433 3.890562 5.214925 17 O 5.147579 4.341527 2.950274 2.482077 3.721178 18 H 4.823559 4.445389 3.235910 2.163930 2.847972 19 H 4.065058 2.705156 2.142959 3.330304 4.509775 6 7 8 9 10 6 C 0.000000 7 H 4.704572 0.000000 8 H 2.164490 4.801839 0.000000 9 H 3.402935 2.731073 2.475310 0.000000 10 C 4.293801 1.116381 4.618612 2.642239 0.000000 11 C 3.763982 3.801435 5.389929 4.723692 3.089897 12 H 2.150777 5.261195 4.303247 4.959668 4.702496 13 H 1.087395 5.756965 2.497955 4.303040 5.380083 14 H 4.031115 4.806502 5.816407 5.415819 3.974534 15 S 5.444209 2.406964 6.236172 4.448395 1.824026 16 O 6.129596 2.614364 6.939875 5.165602 2.637403 17 O 4.899762 3.549461 6.212225 5.005589 2.770411 18 H 4.168365 4.147445 5.894801 5.343504 3.692360 19 H 4.808835 1.760209 4.774965 2.540583 1.103630 11 12 13 14 15 11 C 0.000000 12 H 2.626146 0.000000 13 H 4.615719 2.476511 0.000000 14 H 1.116392 2.554685 4.737084 0.000000 15 S 2.740859 5.136077 6.497630 3.536852 0.000000 16 O 3.392287 5.724949 7.149625 4.329194 1.455277 17 O 1.416136 4.016680 5.843678 1.971028 1.670760 18 H 1.111861 2.787928 4.920691 1.813334 3.223902 19 H 3.927263 5.448593 5.878924 4.654245 2.391252 16 17 18 19 16 O 0.000000 17 O 2.523134 0.000000 18 H 3.402594 2.040722 0.000000 19 H 3.378146 3.460897 4.670150 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 -3.030961 -0.902567 -0.016505 2 6 0 -1.763155 -1.463725 0.125098 3 6 0 -0.608272 -0.660809 0.101994 4 6 0 -0.744272 0.725616 -0.017015 5 6 0 -2.023107 1.285821 -0.190248 6 6 0 -3.162347 0.481941 -0.193132 7 1 0 0.801952 -1.980828 -0.786512 8 1 0 -3.914143 -1.538473 0.001154 9 1 0 -1.664493 -2.542308 0.243123 10 6 0 0.699169 -1.365954 0.139593 11 6 0 0.389173 1.706727 0.039597 12 1 0 -2.128226 2.363662 -0.317864 13 1 0 -4.145398 0.926987 -0.327188 14 1 0 0.177352 2.523284 0.770827 15 16 0 2.198842 -0.337459 0.281904 16 8 0 2.850844 -0.373639 -1.018640 17 8 0 1.630214 1.216362 0.513731 18 1 0 0.576956 2.156892 -0.959564 19 1 0 0.728691 -2.093958 0.968529 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3013231 0.6905894 0.5645903 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 340.3688113378 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009409 0.000209 0.002837 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736637489637E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9979 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 0.000500730 0.001269446 0.000392250 2 6 -0.001876716 -0.004262762 -0.002901079 3 6 0.003204546 0.001161730 0.002360160 4 6 -0.001642430 0.003247623 -0.001199993 5 6 -0.003016757 -0.002290444 -0.002132343 6 6 0.000801073 0.000406433 0.001656998 7 1 -0.000201339 0.000210437 -0.000273711 8 1 -0.000112928 0.000053038 -0.000185537 9 1 -0.000088609 -0.000152311 -0.000217452 10 6 0.002266427 0.001129739 -0.000856626 11 6 0.004339608 0.002011223 -0.003029231 12 1 -0.000073285 -0.000137427 0.000094129 13 1 -0.000103739 -0.000214856 -0.000249759 14 1 0.000700789 -0.000379033 -0.000729717 15 16 -0.003596049 0.005300643 0.000528766 16 8 0.007528057 -0.003273958 -0.001003663 17 8 -0.007492655 -0.003041264 0.005859396 18 1 0.000529600 -0.000507105 0.000016710 19 1 -0.001666324 -0.000531152 0.001870701 ------------------------------------------------------------------- Cartesian Forces: Max 0.007528057 RMS 0.002455846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007279582 RMS 0.001403626 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.88D-03 DEPred=-1.41D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-01 DXNew= 3.2512D+00 1.6007D+00 Trust test= 1.33D+00 RLast= 5.34D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.01649 0.01994 0.01999 0.02122 Eigenvalues --- 0.02153 0.02182 0.02280 0.02404 0.02893 Eigenvalues --- 0.03029 0.04206 0.05535 0.06350 0.07483 Eigenvalues --- 0.08497 0.09940 0.11182 0.12376 0.12693 Eigenvalues --- 0.13197 0.15972 0.15999 0.16006 0.16163 Eigenvalues --- 0.17478 0.21866 0.22000 0.22398 0.23487 Eigenvalues --- 0.24453 0.24824 0.30055 0.33658 0.33684 Eigenvalues --- 0.33694 0.33771 0.36798 0.37248 0.37502 Eigenvalues --- 0.38253 0.40005 0.41099 0.42029 0.42934 Eigenvalues --- 0.48440 0.49106 0.51544 0.70982 0.74828 Eigenvalues --- 0.78696 RFO step: Lambda=-2.01607322D-03 EMin= 2.53075099D-03 Quartic linear search produced a step of 0.77044. Iteration 1 RMS(Cart)= 0.05080733 RMS(Int)= 0.01899626 Iteration 2 RMS(Cart)= 0.01503676 RMS(Int)= 0.00285085 Iteration 3 RMS(Cart)= 0.00041957 RMS(Int)= 0.00282687 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00282687 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00282687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63363 -0.00108 -0.00242 -0.00290 -0.00478 2.62885 R2 2.64921 -0.00113 0.00616 0.00003 0.00697 2.65617 R3 2.05685 0.00006 -0.00239 -0.00051 -0.00291 2.05394 R4 2.65838 0.00472 -0.00340 0.00409 0.00046 2.65885 R5 2.05885 0.00000 0.00080 -0.00037 0.00043 2.05928 R6 2.64213 0.00258 -0.00997 0.00168 -0.00732 2.63481 R7 2.80804 0.00099 -0.00187 -0.00031 0.00089 2.80893 R8 2.65858 0.00238 0.00156 0.00185 0.00287 2.66145 R9 2.83489 0.00103 -0.00623 -0.00209 -0.00940 2.82549 R10 2.63486 -0.00136 -0.00130 -0.00302 -0.00408 2.63078 R11 2.06065 -0.00016 -0.00053 -0.00111 -0.00163 2.05902 R12 2.05488 0.00028 -0.00304 0.00007 -0.00297 2.05191 R13 2.10965 -0.00024 -0.01205 -0.00357 -0.01562 2.09403 R14 3.44691 0.00013 0.01667 -0.01354 0.00447 3.45138 R15 2.08556 0.00242 -0.01339 0.00397 -0.00941 2.07614 R16 2.10968 -0.00071 -0.00256 -0.00305 -0.00561 2.10407 R17 2.67611 0.00394 -0.00473 -0.00034 -0.00780 2.66831 R18 2.10111 0.00022 -0.00033 0.00020 -0.00013 2.10098 R19 2.75008 0.00728 -0.01549 0.01246 -0.00303 2.74704 R20 3.15728 0.00002 0.02187 0.01723 0.03673 3.19401 A1 2.08945 0.00078 -0.00182 0.00145 0.00009 2.08954 A2 2.09584 -0.00017 0.00352 0.00103 0.00431 2.10016 A3 2.09785 -0.00061 -0.00170 -0.00246 -0.00439 2.09346 A4 2.11219 -0.00027 -0.00032 -0.00259 -0.00349 2.10871 A5 2.08519 -0.00014 0.00477 0.00207 0.00712 2.09231 A6 2.08573 0.00042 -0.00444 0.00054 -0.00361 2.08211 A7 2.08003 -0.00103 0.00300 0.00107 0.00344 2.08347 A8 2.03876 0.00074 -0.00621 0.00033 -0.00365 2.03511 A9 2.16313 0.00030 0.00315 -0.00150 0.00005 2.16318 A10 2.08720 -0.00085 0.00063 -0.00067 0.00128 2.08848 A11 2.17951 -0.00160 0.00708 -0.01141 -0.01035 2.16916 A12 2.01642 0.00244 -0.00774 0.01208 0.00901 2.02543 A13 2.10993 0.00039 -0.00168 -0.00128 -0.00414 2.10578 A14 2.08935 -0.00016 -0.00117 -0.00047 -0.00105 2.08830 A15 2.08389 -0.00023 0.00285 0.00176 0.00521 2.08909 A16 2.08582 0.00099 -0.00073 0.00215 0.00158 2.08740 A17 2.09955 -0.00070 -0.00233 -0.00291 -0.00531 2.09424 A18 2.09780 -0.00029 0.00305 0.00076 0.00373 2.10154 A19 1.89799 -0.00032 0.00248 -0.00975 -0.00616 1.89182 A20 2.04632 0.00128 -0.01411 0.00863 -0.00871 2.03762 A21 1.93432 -0.00050 -0.00193 -0.00821 -0.01011 1.92421 A22 1.87506 -0.00032 0.00593 0.00546 0.01208 1.88713 A23 1.83103 0.00049 0.02394 0.01106 0.03481 1.86584 A24 1.86644 -0.00069 -0.01111 -0.00615 -0.01656 1.84988 A25 1.93876 -0.00083 0.01253 -0.00260 0.01366 1.95242 A26 2.03566 -0.00004 -0.02121 -0.01430 -0.04798 1.98768 A27 1.93744 0.00027 0.00083 0.00110 0.00362 1.94106 A28 1.77241 0.00022 -0.00295 -0.00398 -0.00305 1.76936 A29 1.90129 0.00010 0.00331 0.00426 0.00667 1.90796 A30 1.86822 0.00030 0.00841 0.01652 0.02889 1.89711 A31 1.85940 -0.00378 0.03523 -0.02447 0.01165 1.87105 A32 1.82906 -0.00102 -0.01017 -0.02255 -0.04486 1.78420 A33 1.87508 0.00353 -0.01159 0.01419 0.00537 1.88045 A34 2.18198 0.00049 -0.02343 -0.01758 -0.05777 2.12421 D1 0.00687 -0.00009 0.00075 0.00042 0.00115 0.00802 D2 -3.12136 -0.00019 0.00056 -0.00158 -0.00109 -3.12245 D3 3.13892 0.00003 0.00110 0.00228 0.00340 -3.14087 D4 0.01068 -0.00007 0.00091 0.00028 0.00117 0.01185 D5 -0.02889 0.00008 -0.00996 -0.00033 -0.01027 -0.03916 D6 3.11727 0.00006 -0.00905 -0.00190 -0.01091 3.10635 D7 3.12226 -0.00004 -0.01034 -0.00221 -0.01256 3.10970 D8 -0.01477 -0.00006 -0.00943 -0.00378 -0.01320 -0.02797 D9 0.04036 -0.00012 0.01552 -0.00163 0.01391 0.05427 D10 -3.04945 -0.00042 0.01671 0.00053 0.01710 -3.03235 D11 -3.11459 -0.00002 0.01579 0.00038 0.01621 -3.09838 D12 0.07878 -0.00032 0.01698 0.00255 0.01940 0.09818 D13 -0.06492 0.00034 -0.02232 0.00269 -0.01972 -0.08464 D14 3.06451 0.00022 -0.02594 0.00201 -0.02403 3.04048 D15 3.02097 0.00067 -0.02389 0.00043 -0.02326 2.99770 D16 -0.13279 0.00055 -0.02751 -0.00026 -0.02757 -0.16036 D17 1.11750 -0.00013 0.01577 -0.00078 0.01515 1.13265 D18 -3.03557 0.00010 0.01554 0.00477 0.01998 -3.01559 D19 -0.88656 -0.00026 -0.01327 -0.00395 -0.01756 -0.90412 D20 -1.96960 -0.00041 0.01705 0.00141 0.01840 -1.95120 D21 0.16052 -0.00017 0.01682 0.00696 0.02323 0.18375 D22 2.30953 -0.00054 -0.01199 -0.00176 -0.01431 2.29522 D23 0.04368 -0.00026 0.01327 -0.00266 0.01053 0.05421 D24 -3.10476 -0.00016 0.01390 -0.00080 0.01306 -3.09170 D25 -3.08686 -0.00013 0.01650 -0.00189 0.01463 -3.07223 D26 0.04789 -0.00003 0.01713 -0.00003 0.01715 0.06505 D27 -2.25245 -0.00045 -0.04911 -0.04991 -0.09776 -2.35021 D28 -0.23334 -0.00081 -0.05769 -0.06659 -0.12343 -0.35677 D29 1.91239 -0.00019 -0.06227 -0.05430 -0.11844 1.79395 D30 0.87742 -0.00058 -0.05257 -0.05064 -0.10197 0.77545 D31 2.89653 -0.00094 -0.06115 -0.06732 -0.12764 2.76889 D32 -1.24092 -0.00033 -0.06573 -0.05503 -0.12265 -1.36357 D33 0.00373 0.00007 0.00303 0.00141 0.00449 0.00823 D34 3.14077 0.00009 0.00211 0.00297 0.00512 -3.13730 D35 -3.13104 -0.00003 0.00242 -0.00044 0.00199 -3.12905 D36 0.00599 -0.00001 0.00149 0.00112 0.00261 0.00861 D37 -1.87230 -0.00134 0.05994 0.04540 0.10631 -1.76599 D38 0.11184 0.00060 0.05742 0.04118 0.09740 0.20924 D39 0.26963 -0.00112 0.05816 0.04298 0.10177 0.37140 D40 2.25378 0.00082 0.05565 0.03876 0.09285 2.34663 D41 2.22759 -0.00103 0.08316 0.05527 0.13934 2.36692 D42 -2.07145 0.00091 0.08064 0.05106 0.13042 -1.94103 D43 0.57692 0.00174 0.15429 0.13378 0.28379 0.86071 D44 2.68668 0.00084 0.15620 0.12005 0.27372 2.96041 D45 -1.60426 0.00115 0.16164 0.12903 0.29051 -1.31375 D46 -0.49184 -0.00125 -0.14786 -0.11470 -0.25926 -0.75110 D47 1.48122 -0.00450 -0.11751 -0.14660 -0.26407 1.21715 Item Value Threshold Converged? Maximum Force 0.007280 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.332448 0.001800 NO RMS Displacement 0.062293 0.001200 NO Predicted change in Energy=-1.524441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.646053 -2.415593 -1.639347 2 6 0 -2.015431 -2.357104 -0.400747 3 6 0 -1.511050 -1.140619 0.094647 4 6 0 -1.704773 0.029336 -0.638630 5 6 0 -2.309565 -0.036323 -1.908847 6 6 0 -2.773940 -1.248438 -2.412047 7 1 0 0.191484 -1.793888 1.167704 8 1 0 -3.033351 -3.359498 -2.014042 9 1 0 -1.898960 -3.263732 0.192512 10 6 0 -0.730219 -1.208815 1.357621 11 6 0 -1.327406 1.394964 -0.160892 12 1 0 -2.418511 0.871429 -2.501562 13 1 0 -3.236009 -1.295202 -3.393534 14 1 0 -2.135673 2.137636 -0.347598 15 16 0 -0.247514 0.382673 2.112516 16 8 0 1.147067 0.613848 1.773596 17 8 0 -1.179961 1.490070 1.240172 18 1 0 -0.388328 1.744470 -0.642617 19 1 0 -1.298501 -1.748861 2.127319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391127 0.000000 3 C 2.433213 1.407001 0.000000 4 C 2.804482 2.418303 1.394280 0.000000 5 C 2.418011 2.783325 2.423032 1.408380 0.000000 6 C 1.405586 2.418636 2.808920 2.433275 1.392148 7 H 4.039513 2.765452 2.115853 3.191047 4.336986 8 H 1.086901 2.154919 3.418683 3.891153 3.402708 9 H 2.152486 1.089724 2.160478 3.401882 3.873045 10 C 3.756135 2.462153 1.486423 2.543186 3.812989 11 C 4.294764 3.822161 2.555035 1.495185 2.463445 12 H 3.405833 3.872895 3.407656 2.165423 1.089585 13 H 2.163445 3.402090 3.894455 3.418856 2.155776 14 H 4.760357 4.496662 3.366406 2.171475 2.682133 15 S 5.259254 4.116843 2.826435 3.133250 4.538609 16 O 5.934092 4.853423 3.600362 3.780672 5.092289 17 O 5.069050 4.265135 2.888317 2.437021 3.677255 18 H 4.837035 4.419148 3.182420 2.162112 2.909590 19 H 4.055638 2.697233 2.132344 3.313233 4.499518 6 7 8 9 10 6 C 0.000000 7 H 4.680371 0.000000 8 H 2.163857 4.793141 0.000000 9 H 3.407452 2.735214 2.482921 0.000000 10 C 4.288212 1.108113 4.614973 2.635550 0.000000 11 C 3.761346 3.773721 5.380457 4.706911 3.072813 12 H 2.151320 5.232542 4.303074 4.962613 4.697983 13 H 1.085823 5.727241 2.491061 4.303782 5.372143 14 H 4.016818 4.813386 5.813893 5.433464 4.010214 15 S 5.432772 2.413049 6.228420 4.439590 1.826391 16 O 6.030092 2.660345 6.899969 5.178198 2.649403 17 O 4.835173 3.559564 6.127257 4.920690 2.738621 18 H 4.216577 4.016643 5.909944 5.297314 3.583258 19 H 4.799290 1.772834 4.770192 2.529597 1.098649 11 12 13 14 15 11 C 0.000000 12 H 2.635020 0.000000 13 H 4.618412 2.481573 0.000000 14 H 1.113426 2.514525 4.719411 0.000000 15 S 2.712800 5.122677 6.485595 3.563313 0.000000 16 O 3.236573 5.572850 7.039535 4.194970 1.453673 17 O 1.412008 3.989649 5.784143 1.963095 1.690198 18 H 1.111792 2.887822 4.991636 1.815167 3.076537 19 H 3.888493 5.435704 5.868522 4.683047 2.376600 16 17 18 19 16 O 0.000000 17 O 2.543101 0.000000 18 H 3.077959 2.058227 0.000000 19 H 3.418818 3.360321 4.550200 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 -3.024230 -0.878348 -0.003897 2 6 0 -1.765382 -1.453569 0.136305 3 6 0 -0.602522 -0.662677 0.092751 4 6 0 -0.720842 0.721321 -0.027942 5 6 0 -1.992656 1.299083 -0.207433 6 6 0 -3.138601 0.508611 -0.201218 7 1 0 0.773981 -1.983841 -0.821906 8 1 0 -3.917326 -1.496787 0.031683 9 1 0 -1.672778 -2.530904 0.271478 10 6 0 0.695694 -1.386453 0.108100 11 6 0 0.429521 1.674044 0.039601 12 1 0 -2.080471 2.375919 -0.348523 13 1 0 -4.116847 0.957695 -0.343942 14 1 0 0.204056 2.551129 0.687370 15 16 0 2.203574 -0.366731 0.256994 16 8 0 2.779234 -0.253718 -1.073047 17 8 0 1.573639 1.144768 0.675707 18 1 0 0.717509 2.029536 -0.973695 19 1 0 0.725829 -2.095526 0.946751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3018309 0.6984557 0.5756790 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 341.3786927234 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010920 -0.000432 0.002110 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.757085795606E-01 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 0.9978 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 -0.000174372 0.003042694 -0.001330744 2 6 -0.001867033 -0.004856792 -0.002461755 3 6 0.003487032 -0.000757345 0.002809802 4 6 -0.003930798 0.002252526 -0.006650489 5 6 -0.002551272 -0.002498284 -0.001436038 6 6 0.000887257 -0.001850270 0.002430630 7 1 0.002344131 -0.001786955 0.000601660 8 1 -0.000157733 -0.000677383 -0.000344903 9 1 -0.000186409 -0.000347428 -0.000764379 10 6 0.000628985 0.005657110 -0.000109361 11 6 0.005656486 0.003313917 -0.003116867 12 1 -0.000326725 0.000049130 -0.000056806 13 1 -0.000556827 -0.000009724 -0.000905097 14 1 0.000058837 0.000477320 -0.001547349 15 16 -0.009510328 0.006479475 -0.001687673 16 8 0.008967289 -0.001687881 -0.002364057 17 8 -0.001211738 -0.003487586 0.012910605 18 1 0.000169824 0.000174564 0.000202389 19 1 -0.001726607 -0.003487089 0.003820429 ------------------------------------------------------------------- Cartesian Forces: Max 0.012910605 RMS 0.003474596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008885522 RMS 0.002132237 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.04D-03 DEPred=-1.52D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-01 DXNew= 3.2512D+00 2.2322D+00 Trust test= 1.34D+00 RLast= 7.44D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.01622 0.01992 0.02002 0.02124 Eigenvalues --- 0.02155 0.02180 0.02279 0.02395 0.02887 Eigenvalues --- 0.03037 0.04379 0.05533 0.06661 0.07511 Eigenvalues --- 0.08524 0.09954 0.11214 0.12129 0.12375 Eigenvalues --- 0.12915 0.15981 0.15999 0.16008 0.16154 Eigenvalues --- 0.17430 0.21178 0.21683 0.22011 0.23260 Eigenvalues --- 0.24347 0.24825 0.29609 0.33660 0.33684 Eigenvalues --- 0.33704 0.33796 0.37153 0.37266 0.37695 Eigenvalues --- 0.38230 0.39998 0.41420 0.42116 0.42942 Eigenvalues --- 0.47616 0.48464 0.51539 0.70679 0.75713 Eigenvalues --- 0.79130 RFO step: Lambda=-1.34295275D-03 EMin= 2.27398258D-03 Quartic linear search produced a step of 0.42409. Iteration 1 RMS(Cart)= 0.04086058 RMS(Int)= 0.00361595 Iteration 2 RMS(Cart)= 0.00309304 RMS(Int)= 0.00194712 Iteration 3 RMS(Cart)= 0.00001881 RMS(Int)= 0.00194704 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00194704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62885 0.00033 -0.00203 -0.00081 -0.00246 2.62638 R2 2.65617 -0.00245 0.00295 -0.00195 0.00154 2.65772 R3 2.05394 0.00076 -0.00123 0.00200 0.00077 2.05472 R4 2.65885 0.00625 0.00020 0.00782 0.00786 2.66671 R5 2.05928 -0.00015 0.00018 -0.00088 -0.00070 2.05858 R6 2.63481 0.00579 -0.00310 0.00821 0.00576 2.64056 R7 2.80893 0.00416 0.00038 0.00366 0.00610 2.81503 R8 2.66145 0.00248 0.00122 0.00169 0.00253 2.66398 R9 2.82549 0.00641 -0.00399 0.00577 0.00100 2.82649 R10 2.63078 -0.00025 -0.00173 -0.00123 -0.00279 2.62798 R11 2.05902 0.00010 -0.00069 -0.00005 -0.00074 2.05827 R12 2.05191 0.00106 -0.00126 0.00262 0.00136 2.05326 R13 2.09403 0.00279 -0.00663 0.00403 -0.00260 2.09143 R14 3.45138 0.00081 0.00190 0.00778 0.01061 3.46199 R15 2.07614 0.00528 -0.00399 0.00967 0.00568 2.08182 R16 2.10407 0.00054 -0.00238 -0.00091 -0.00328 2.10079 R17 2.66831 0.00857 -0.00331 0.02182 0.01654 2.68485 R18 2.10098 0.00011 -0.00006 -0.00230 -0.00235 2.09863 R19 2.74704 0.00889 -0.00129 0.01123 0.00995 2.75699 R20 3.19401 -0.00474 0.01558 -0.00089 0.01323 3.20724 A1 2.08954 0.00114 0.00004 0.00178 0.00216 2.09171 A2 2.10016 -0.00054 0.00183 -0.00057 0.00108 2.10124 A3 2.09346 -0.00060 -0.00186 -0.00120 -0.00323 2.09023 A4 2.10871 -0.00004 -0.00148 -0.00008 -0.00192 2.10678 A5 2.09231 -0.00081 0.00302 -0.00099 0.00222 2.09453 A6 2.08211 0.00086 -0.00153 0.00108 -0.00027 2.08184 A7 2.08347 -0.00205 0.00146 -0.00246 -0.00138 2.08210 A8 2.03511 0.00242 -0.00155 0.00210 0.00217 2.03728 A9 2.16318 -0.00037 0.00002 0.00051 -0.00071 2.16248 A10 2.08848 -0.00107 0.00054 -0.00101 0.00051 2.08899 A11 2.16916 -0.00302 -0.00439 -0.01000 -0.01869 2.15048 A12 2.02543 0.00409 0.00382 0.01097 0.01811 2.04354 A13 2.10578 0.00089 -0.00176 0.00168 -0.00087 2.10491 A14 2.08830 -0.00028 -0.00045 -0.00229 -0.00234 2.08597 A15 2.08909 -0.00061 0.00221 0.00060 0.00321 2.09230 A16 2.08740 0.00116 0.00067 0.00115 0.00195 2.08935 A17 2.09424 -0.00057 -0.00225 -0.00087 -0.00319 2.09106 A18 2.10154 -0.00060 0.00158 -0.00028 0.00124 2.10278 A19 1.89182 0.00022 -0.00261 -0.00087 -0.00274 1.88908 A20 2.03762 0.00088 -0.00369 0.00048 -0.00552 2.03209 A21 1.92421 0.00023 -0.00429 0.00422 0.00030 1.92451 A22 1.88713 -0.00074 0.00512 -0.00547 0.00019 1.88733 A23 1.86584 -0.00072 0.01476 -0.00332 0.01126 1.87710 A24 1.84988 -0.00003 -0.00702 0.00448 -0.00189 1.84798 A25 1.95242 -0.00102 0.00579 -0.00095 0.00731 1.95973 A26 1.98768 0.00111 -0.02035 -0.00542 -0.03440 1.95328 A27 1.94106 0.00026 0.00154 0.00702 0.00979 1.95085 A28 1.76936 0.00032 -0.00129 -0.00179 -0.00014 1.76922 A29 1.90796 -0.00033 0.00283 -0.00133 0.00083 1.90879 A30 1.89711 -0.00036 0.01225 0.00172 0.01649 1.91360 A31 1.87105 -0.00386 0.00494 -0.01209 -0.00714 1.86390 A32 1.78420 0.00209 -0.01902 -0.00642 -0.03358 1.75063 A33 1.88045 0.00229 0.00228 0.01508 0.01900 1.89945 A34 2.12421 -0.00132 -0.02450 -0.02621 -0.06183 2.06238 D1 0.00802 -0.00008 0.00049 -0.00092 -0.00050 0.00752 D2 -3.12245 -0.00018 -0.00046 -0.00231 -0.00291 -3.12536 D3 -3.14087 0.00001 0.00144 0.00034 0.00180 -3.13907 D4 0.01185 -0.00009 0.00049 -0.00106 -0.00062 0.01123 D5 -0.03916 0.00018 -0.00435 0.00561 0.00130 -0.03785 D6 3.10635 0.00014 -0.00463 0.00538 0.00082 3.10717 D7 3.10970 0.00010 -0.00533 0.00436 -0.00100 3.10871 D8 -0.02797 0.00006 -0.00560 0.00413 -0.00148 -0.02945 D9 0.05427 -0.00036 0.00590 -0.00978 -0.00394 0.05033 D10 -3.03235 -0.00052 0.00725 -0.01262 -0.00564 -3.03799 D11 -3.09838 -0.00027 0.00687 -0.00841 -0.00153 -3.09991 D12 0.09818 -0.00043 0.00823 -0.01125 -0.00323 0.09496 D13 -0.08464 0.00065 -0.00836 0.01557 0.00731 -0.07732 D14 3.04048 0.00078 -0.01019 0.01298 0.00288 3.04336 D15 2.99770 0.00091 -0.00986 0.01867 0.00923 3.00694 D16 -0.16036 0.00104 -0.01169 0.01608 0.00480 -0.15556 D17 1.13265 -0.00005 0.00642 -0.00188 0.00478 1.13742 D18 -3.01559 -0.00023 0.00847 -0.00950 -0.00105 -3.01664 D19 -0.90412 0.00056 -0.00745 0.00026 -0.00736 -0.91148 D20 -1.95120 -0.00017 0.00780 -0.00476 0.00301 -1.94819 D21 0.18375 -0.00034 0.00985 -0.01238 -0.00282 0.18093 D22 2.29522 0.00045 -0.00607 -0.00262 -0.00913 2.28609 D23 0.05421 -0.00036 0.00447 -0.01077 -0.00646 0.04775 D24 -3.09170 -0.00028 0.00554 -0.01092 -0.00548 -3.09718 D25 -3.07223 -0.00041 0.00620 -0.00820 -0.00197 -3.07420 D26 0.06505 -0.00034 0.00727 -0.00836 -0.00099 0.06406 D27 -2.35021 -0.00113 -0.04146 -0.03650 -0.07686 -2.42706 D28 -0.35677 -0.00070 -0.05235 -0.04287 -0.09399 -0.45075 D29 1.79395 -0.00015 -0.05023 -0.03918 -0.09052 1.70343 D30 0.77545 -0.00105 -0.04325 -0.03910 -0.08132 0.69413 D31 2.76889 -0.00062 -0.05413 -0.04547 -0.09845 2.67044 D32 -1.36357 -0.00007 -0.05202 -0.04178 -0.09499 -1.45856 D33 0.00823 -0.00001 0.00191 0.00013 0.00211 0.01034 D34 -3.13730 0.00003 0.00217 0.00036 0.00259 -3.13471 D35 -3.12905 -0.00009 0.00084 0.00029 0.00114 -3.12791 D36 0.00861 -0.00004 0.00111 0.00052 0.00162 0.01022 D37 -1.76599 -0.00068 0.04509 0.02331 0.06897 -1.69702 D38 0.20924 0.00133 0.04131 0.03283 0.07336 0.28260 D39 0.37140 -0.00037 0.04316 0.01809 0.06162 0.43302 D40 2.34663 0.00165 0.03938 0.02761 0.06602 2.41265 D41 2.36692 -0.00155 0.05909 0.01394 0.07374 2.44066 D42 -1.94103 0.00046 0.05531 0.02346 0.07813 -1.86290 D43 0.86071 0.00101 0.12035 0.06631 0.18371 1.04442 D44 2.96041 0.00053 0.11608 0.06138 0.17588 3.13628 D45 -1.31375 0.00017 0.12320 0.05970 0.18312 -1.13063 D46 -0.75110 -0.00066 -0.10995 -0.05619 -0.16240 -0.91350 D47 1.21715 -0.00319 -0.11199 -0.06689 -0.17840 1.03875 Item Value Threshold Converged? Maximum Force 0.008886 0.000450 NO RMS Force 0.002132 0.000300 NO Maximum Displacement 0.209616 0.001800 NO RMS Displacement 0.042289 0.001200 NO Predicted change in Energy=-1.116663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.647848 -2.415963 -1.639246 2 6 0 -2.013373 -2.361295 -0.403908 3 6 0 -1.506407 -1.141493 0.092521 4 6 0 -1.701101 0.030055 -0.643747 5 6 0 -2.315410 -0.035554 -1.910881 6 6 0 -2.780391 -1.247285 -2.410344 7 1 0 0.197471 -1.787825 1.167152 8 1 0 -3.038623 -3.358195 -2.015724 9 1 0 -1.895824 -3.267725 0.188764 10 6 0 -0.724697 -1.206702 1.358906 11 6 0 -1.310498 1.385211 -0.145601 12 1 0 -2.428166 0.873413 -2.500290 13 1 0 -3.247823 -1.296655 -3.389957 14 1 0 -2.072261 2.158395 -0.385920 15 16 0 -0.243914 0.396448 2.103887 16 8 0 1.125461 0.665217 1.678363 17 8 0 -1.290885 1.443049 1.273848 18 1 0 -0.324455 1.702823 -0.545797 19 1 0 -1.297953 -1.739564 2.134198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389823 0.000000 3 C 2.434375 1.411160 0.000000 4 C 2.805416 2.423550 1.397326 0.000000 5 C 2.418811 2.787699 2.427181 1.409720 0.000000 6 C 1.406403 2.419736 2.810438 2.432557 1.390670 7 H 4.045524 2.772170 2.115603 3.191961 4.342731 8 H 1.087309 2.154738 3.421425 3.892496 3.402053 9 H 2.152361 1.089354 2.163740 3.406809 3.877046 10 C 3.761614 2.470078 1.489649 2.548244 3.820139 11 C 4.297488 3.820610 2.545450 1.495716 2.478838 12 H 3.407294 3.876881 3.410595 2.164863 1.089192 13 H 2.162824 3.402030 3.896698 3.419675 2.155791 14 H 4.777749 4.520110 3.382064 2.175791 2.682917 15 S 5.263041 4.126156 2.829265 3.131633 4.538290 16 O 5.893900 4.831967 3.564523 3.712826 5.021289 17 O 5.021896 4.220176 2.849884 2.417023 3.657652 18 H 4.853677 4.403366 3.145567 2.168617 2.974779 19 H 4.064309 2.709309 2.137659 3.318291 4.505722 6 7 8 9 10 6 C 0.000000 7 H 4.685970 0.000000 8 H 2.162949 4.803026 0.000000 9 H 3.408812 2.743944 2.484741 0.000000 10 C 4.293573 1.106737 4.622910 2.643593 0.000000 11 C 3.770899 3.750393 5.383648 4.701512 3.053640 12 H 2.151630 5.237011 4.302786 4.966228 4.703411 13 H 1.086541 5.733980 2.486408 4.303517 5.378285 14 H 4.024724 4.810028 5.832913 5.459320 4.022962 15 S 5.432665 2.417300 6.235297 4.452265 1.832004 16 O 5.969160 2.672063 6.868312 5.178330 2.651267 17 O 4.798937 3.558810 6.076826 4.871832 2.710900 18 H 4.267469 3.923165 5.928009 5.264515 3.500488 19 H 4.805499 1.781516 4.782441 2.545081 1.101654 11 12 13 14 15 11 C 0.000000 12 H 2.656253 0.000000 13 H 4.633733 2.484460 0.000000 14 H 1.111688 2.499682 4.726897 0.000000 15 S 2.678703 5.118291 6.486322 3.556185 0.000000 16 O 3.127160 5.489331 6.975845 4.088554 1.458936 17 O 1.420762 3.982715 5.752101 1.969035 1.697199 18 H 1.110547 2.988907 5.062825 1.813266 2.955321 19 H 3.868056 5.439072 5.874899 4.705808 2.382113 16 17 18 19 16 O 0.000000 17 O 2.570483 0.000000 18 H 2.850573 2.076675 0.000000 19 H 3.444371 3.296858 4.469910 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 -3.023343 -0.863044 -0.002648 2 6 0 -1.770537 -1.449679 0.131295 3 6 0 -0.598604 -0.664980 0.084461 4 6 0 -0.709270 0.722572 -0.037909 5 6 0 -1.979812 1.309514 -0.206818 6 6 0 -3.128704 0.526000 -0.196108 7 1 0 0.772486 -1.991317 -0.830263 8 1 0 -3.923073 -1.472296 0.036574 9 1 0 -1.685158 -2.527287 0.266073 10 6 0 0.698781 -1.396822 0.100334 11 6 0 0.464853 1.646946 0.026389 12 1 0 -2.059201 2.387158 -0.343639 13 1 0 -4.106488 0.979664 -0.332850 14 1 0 0.244856 2.567985 0.608746 15 16 0 2.210996 -0.372720 0.244061 16 8 0 2.726671 -0.190292 -1.108454 17 8 0 1.536742 1.091377 0.775364 18 1 0 0.823536 1.928413 -0.986250 19 1 0 0.729614 -2.100523 0.947386 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3006292 0.7015097 0.5819032 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 341.7635145705 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006469 -0.000428 0.001395 Ang= -0.76 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) = -0.769613242423E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9978 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 -0.000538800 0.003021430 -0.001883855 2 6 -0.000300265 -0.001227059 -0.000430810 3 6 0.002521295 -0.001957854 0.001217808 4 6 -0.003518330 -0.000740761 -0.006058672 5 6 -0.000966350 -0.001170391 0.000773249 6 6 0.000530243 -0.002724823 0.001857511 7 1 0.002336030 -0.002055674 0.001051452 8 1 -0.000002183 -0.000642870 -0.000209966 9 1 -0.000107063 -0.000222637 -0.000705227 10 6 -0.000740492 0.006234705 -0.000315505 11 6 0.002663186 0.003403299 -0.000023609 12 1 -0.000337365 0.000105359 -0.000149795 13 1 -0.000466093 0.000158610 -0.000621566 14 1 0.000085546 0.000553637 -0.001774903 15 16 -0.008963569 0.003168808 -0.001536615 16 8 0.004371023 -0.000399342 -0.002300229 17 8 0.003955944 -0.002807612 0.008281667 18 1 0.000132541 0.000148951 0.000540467 19 1 -0.000655297 -0.002845778 0.002288601 ------------------------------------------------------------------- Cartesian Forces: Max 0.008963569 RMS 0.002608605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005955833 RMS 0.001469273 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.25D-03 DEPred=-1.12D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 3.7540D+00 1.4812D+00 Trust test= 1.12D+00 RLast= 4.94D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.01610 0.01975 0.01998 0.02124 Eigenvalues --- 0.02156 0.02172 0.02276 0.02346 0.02830 Eigenvalues --- 0.03033 0.04552 0.05752 0.07067 0.07235 Eigenvalues --- 0.08497 0.09945 0.11255 0.11516 0.12298 Eigenvalues --- 0.12549 0.15972 0.15992 0.16000 0.16142 Eigenvalues --- 0.17396 0.19500 0.21143 0.21999 0.22971 Eigenvalues --- 0.24215 0.24831 0.28415 0.33608 0.33661 Eigenvalues --- 0.33684 0.33707 0.36404 0.37231 0.37302 Eigenvalues --- 0.38175 0.39973 0.40485 0.42125 0.42898 Eigenvalues --- 0.46597 0.48462 0.51566 0.59788 0.71259 Eigenvalues --- 0.77114 RFO step: Lambda=-7.86171237D-04 EMin= 4.15448507D-03 Quartic linear search produced a step of 0.28108. Iteration 1 RMS(Cart)= 0.02027764 RMS(Int)= 0.00039018 Iteration 2 RMS(Cart)= 0.00024959 RMS(Int)= 0.00033466 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00033466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62638 0.00076 -0.00069 0.00119 0.00058 2.62696 R2 2.65772 -0.00277 0.00043 -0.00755 -0.00700 2.65072 R3 2.05472 0.00063 0.00022 0.00220 0.00241 2.05713 R4 2.66671 0.00216 0.00221 0.00137 0.00354 2.67025 R5 2.05858 -0.00021 -0.00020 -0.00107 -0.00127 2.05731 R6 2.64056 0.00343 0.00162 0.00747 0.00913 2.64969 R7 2.81503 0.00236 0.00171 0.00158 0.00361 2.81863 R8 2.66398 0.00029 0.00071 -0.00272 -0.00209 2.66190 R9 2.82649 0.00596 0.00028 0.00845 0.00859 2.83508 R10 2.62798 0.00028 -0.00079 0.00044 -0.00030 2.62768 R11 2.05827 0.00020 -0.00021 0.00055 0.00034 2.05862 R12 2.05326 0.00075 0.00038 0.00256 0.00294 2.05620 R13 2.09143 0.00284 -0.00073 0.00962 0.00889 2.10032 R14 3.46199 -0.00063 0.00298 -0.00646 -0.00332 3.45867 R15 2.08182 0.00333 0.00160 0.01014 0.01174 2.09356 R16 2.10079 0.00071 -0.00092 0.00105 0.00013 2.10091 R17 2.68485 0.00467 0.00465 0.01321 0.01756 2.70241 R18 2.09863 -0.00003 -0.00066 -0.00149 -0.00215 2.09648 R19 2.75699 0.00470 0.00280 0.01205 0.01485 2.77184 R20 3.20724 -0.00595 0.00372 -0.01024 -0.00672 3.20052 A1 2.09171 0.00066 0.00061 0.00134 0.00199 2.09370 A2 2.10124 -0.00045 0.00030 -0.00222 -0.00193 2.09931 A3 2.09023 -0.00020 -0.00091 0.00088 -0.00005 2.09017 A4 2.10678 0.00022 -0.00054 0.00143 0.00078 2.10756 A5 2.09453 -0.00080 0.00062 -0.00417 -0.00349 2.09104 A6 2.08184 0.00057 -0.00008 0.00274 0.00272 2.08456 A7 2.08210 -0.00144 -0.00039 -0.00306 -0.00354 2.07855 A8 2.03728 0.00177 0.00061 0.00266 0.00364 2.04092 A9 2.16248 -0.00032 -0.00020 0.00081 0.00030 2.16278 A10 2.08899 -0.00044 0.00014 -0.00095 -0.00068 2.08831 A11 2.15048 -0.00222 -0.00525 -0.00580 -0.01184 2.13864 A12 2.04354 0.00266 0.00509 0.00676 0.01251 2.05604 A13 2.10491 0.00060 -0.00024 0.00267 0.00224 2.10715 A14 2.08597 -0.00009 -0.00066 -0.00061 -0.00118 2.08479 A15 2.09230 -0.00051 0.00090 -0.00206 -0.00106 2.09124 A16 2.08935 0.00044 0.00055 -0.00006 0.00049 2.08984 A17 2.09106 -0.00005 -0.00090 0.00173 0.00083 2.09188 A18 2.10278 -0.00039 0.00035 -0.00166 -0.00132 2.10146 A19 1.88908 0.00058 -0.00077 0.00256 0.00194 1.89103 A20 2.03209 0.00032 -0.00155 0.00738 0.00533 2.03742 A21 1.92451 0.00024 0.00008 0.00177 0.00188 1.92639 A22 1.88733 -0.00056 0.00005 -0.00739 -0.00724 1.88008 A23 1.87710 -0.00105 0.00317 -0.01805 -0.01490 1.86220 A24 1.84798 0.00032 -0.00053 0.01131 0.01091 1.85890 A25 1.95973 -0.00045 0.00206 -0.00651 -0.00406 1.95567 A26 1.95328 0.00076 -0.00967 0.01197 0.00076 1.95405 A27 1.95085 -0.00007 0.00275 0.00095 0.00397 1.95482 A28 1.76922 0.00080 -0.00004 0.00590 0.00640 1.77561 A29 1.90879 -0.00033 0.00023 -0.00418 -0.00407 1.90472 A30 1.91360 -0.00067 0.00463 -0.00818 -0.00310 1.91050 A31 1.86390 -0.00276 -0.00201 -0.02200 -0.02408 1.83983 A32 1.75063 0.00244 -0.00944 0.00917 -0.00156 1.74906 A33 1.89945 0.00026 0.00534 0.00098 0.00646 1.90590 A34 2.06238 -0.00049 -0.01738 0.00427 -0.01491 2.04748 D1 0.00752 -0.00007 -0.00014 -0.00297 -0.00311 0.00441 D2 -3.12536 -0.00015 -0.00082 -0.00215 -0.00298 -3.12834 D3 -3.13907 -0.00001 0.00050 -0.00270 -0.00218 -3.14125 D4 0.01123 -0.00010 -0.00017 -0.00188 -0.00205 0.00918 D5 -0.03785 0.00021 0.00037 0.00975 0.01015 -0.02771 D6 3.10717 0.00016 0.00023 0.00971 0.00996 3.11714 D7 3.10871 0.00016 -0.00028 0.00950 0.00923 3.11793 D8 -0.02945 0.00011 -0.00042 0.00945 0.00904 -0.02041 D9 0.05033 -0.00033 -0.00111 -0.01255 -0.01366 0.03667 D10 -3.03799 -0.00053 -0.00158 -0.02076 -0.02238 -3.06037 D11 -3.09991 -0.00026 -0.00043 -0.01341 -0.01382 -3.11373 D12 0.09496 -0.00045 -0.00091 -0.02161 -0.02254 0.07241 D13 -0.07732 0.00056 0.00206 0.02111 0.02316 -0.05417 D14 3.04336 0.00083 0.00081 0.02171 0.02249 3.06585 D15 3.00694 0.00083 0.00260 0.02999 0.03262 3.03956 D16 -0.15556 0.00110 0.00135 0.03058 0.03195 -0.12361 D17 1.13742 -0.00004 0.00134 -0.01018 -0.00880 1.12863 D18 -3.01664 -0.00008 -0.00030 -0.01273 -0.01308 -3.02972 D19 -0.91148 0.00076 -0.00207 0.00907 0.00696 -0.90451 D20 -1.94819 -0.00020 0.00085 -0.01868 -0.01786 -1.96605 D21 0.18093 -0.00025 -0.00079 -0.02122 -0.02214 0.15879 D22 2.28609 0.00059 -0.00257 0.00058 -0.00210 2.28400 D23 0.04775 -0.00031 -0.00182 -0.01428 -0.01615 0.03160 D24 -3.09718 -0.00023 -0.00154 -0.01453 -0.01611 -3.11328 D25 -3.07420 -0.00051 -0.00055 -0.01470 -0.01523 -3.08943 D26 0.06406 -0.00043 -0.00028 -0.01495 -0.01518 0.04888 D27 -2.42706 -0.00133 -0.02160 -0.01828 -0.03965 -2.46671 D28 -0.45075 -0.00014 -0.02642 -0.00753 -0.03373 -0.48448 D29 1.70343 -0.00050 -0.02544 -0.00864 -0.03425 1.66918 D30 0.69413 -0.00110 -0.02286 -0.01778 -0.04045 0.65368 D31 2.67044 0.00009 -0.02767 -0.00703 -0.03453 2.63591 D32 -1.45856 -0.00027 -0.02670 -0.00814 -0.03505 -1.49361 D33 0.01034 -0.00004 0.00059 -0.00121 -0.00060 0.00974 D34 -3.13471 0.00001 0.00073 -0.00116 -0.00041 -3.13512 D35 -3.12791 -0.00013 0.00032 -0.00096 -0.00064 -3.12855 D36 0.01022 -0.00007 0.00045 -0.00091 -0.00045 0.00977 D37 -1.69702 0.00014 0.01938 0.00045 0.01994 -1.67709 D38 0.28260 0.00051 0.02062 -0.00197 0.01860 0.30121 D39 0.43302 0.00069 0.01732 0.00312 0.02045 0.45348 D40 2.41265 0.00106 0.01856 0.00070 0.01912 2.43177 D41 2.44066 -0.00062 0.02073 -0.01551 0.00526 2.44592 D42 -1.86290 -0.00025 0.02196 -0.01793 0.00393 -1.85898 D43 1.04442 -0.00040 0.05164 -0.02276 0.02847 1.07290 D44 3.13628 -0.00012 0.04944 -0.02143 0.02778 -3.11912 D45 -1.13063 -0.00036 0.05147 -0.02648 0.02509 -1.10554 D46 -0.91350 0.00043 -0.04565 0.02838 -0.01642 -0.92992 D47 1.03875 -0.00146 -0.05015 0.00838 -0.04166 0.99709 Item Value Threshold Converged? Maximum Force 0.005956 0.000450 NO RMS Force 0.001469 0.000300 NO Maximum Displacement 0.069771 0.001800 NO RMS Displacement 0.020329 0.001200 NO Predicted change in Energy=-4.920799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638349 -2.417684 -1.646235 2 6 0 -1.997856 -2.363412 -0.413644 3 6 0 -1.502205 -1.139687 0.089835 4 6 0 -1.703377 0.033753 -0.650848 5 6 0 -2.334304 -0.035465 -1.908361 6 6 0 -2.793538 -1.249514 -2.407062 7 1 0 0.191564 -1.782068 1.195377 8 1 0 -3.017520 -3.364564 -2.026587 9 1 0 -1.867782 -3.273699 0.169183 10 6 0 -0.736600 -1.195744 1.368681 11 6 0 -1.294970 1.386334 -0.146361 12 1 0 -2.465087 0.874521 -2.492789 13 1 0 -3.274777 -1.297832 -3.381756 14 1 0 -2.036577 2.171539 -0.409940 15 16 0 -0.253234 0.406385 2.109863 16 8 0 1.121554 0.645961 1.658146 17 8 0 -1.300991 1.448415 1.282331 18 1 0 -0.296621 1.687228 -0.525244 19 1 0 -1.316025 -1.738115 2.141639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390128 0.000000 3 C 2.436808 1.413034 0.000000 4 C 2.806156 2.426805 1.402156 0.000000 5 C 2.415806 2.786882 2.429914 1.408616 0.000000 6 C 1.402699 2.418180 2.813201 2.433005 1.390508 7 H 4.060440 2.778574 2.122199 3.208825 4.366214 8 H 1.088586 2.154902 3.424251 3.894636 3.400538 9 H 2.149948 1.088682 2.166552 3.411556 3.875563 10 C 3.768223 2.476065 1.491556 2.554372 3.825951 11 C 4.304049 3.824406 2.545490 1.500259 2.491258 12 H 3.403717 3.876256 3.413814 2.163294 1.089374 13 H 2.161283 3.402304 3.901149 3.420567 2.156143 14 H 4.790775 4.535118 3.391099 2.176968 2.684171 15 S 5.269953 4.133228 2.833863 3.140588 4.546670 16 O 5.868707 4.804099 3.540092 3.699525 5.012711 17 O 5.031077 4.229891 2.856713 2.429066 3.667444 18 H 4.857017 4.394809 3.134200 2.174562 3.005468 19 H 4.069194 2.717602 2.145385 3.329796 4.509812 6 7 8 9 10 6 C 0.000000 7 H 4.708717 0.000000 8 H 2.160640 4.814932 0.000000 9 H 3.404613 2.742069 2.480234 0.000000 10 C 4.300014 1.111441 4.629711 2.652596 0.000000 11 C 3.782085 3.748176 5.391981 4.705697 3.045366 12 H 2.150989 5.264773 4.300275 4.964937 4.710055 13 H 1.088096 5.761958 2.484763 4.300332 5.386967 14 H 4.033000 4.813800 5.850148 5.478549 4.023932 15 S 5.440382 2.413184 6.242720 4.462737 1.830248 16 O 5.953712 2.640902 6.840578 5.149454 2.632186 17 O 4.808132 3.559678 6.087706 4.884538 2.705100 18 H 4.289556 3.903189 5.931098 5.249912 3.477364 19 H 4.807542 1.780496 4.786912 2.559890 1.107864 11 12 13 14 15 11 C 0.000000 12 H 2.671488 0.000000 13 H 4.646736 2.482937 0.000000 14 H 1.111756 2.490810 4.733008 0.000000 15 S 2.671341 5.127948 6.495534 3.556050 0.000000 16 O 3.105478 5.490583 6.964673 4.071629 1.466795 17 O 1.430053 3.991992 5.761198 1.981862 1.693645 18 H 1.109411 3.038745 5.093099 1.809779 2.930228 19 H 3.872670 5.442806 5.876942 4.723891 2.393619 16 17 18 19 16 O 0.000000 17 O 2.579515 0.000000 18 H 2.804042 2.081615 0.000000 19 H 3.443744 3.300396 4.459196 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 -3.023395 -0.863927 -0.007264 2 6 0 -1.769668 -1.450740 0.120305 3 6 0 -0.596407 -0.664218 0.081507 4 6 0 -0.712453 0.727533 -0.043411 5 6 0 -1.986206 1.309918 -0.193682 6 6 0 -3.132922 0.523522 -0.182052 7 1 0 0.791610 -2.002829 -0.804642 8 1 0 -3.922257 -1.477187 0.024049 9 1 0 -1.686961 -2.529269 0.243447 10 6 0 0.705671 -1.390797 0.119118 11 6 0 0.474768 1.643579 0.002912 12 1 0 -2.070581 2.388983 -0.317114 13 1 0 -4.113803 0.978286 -0.304599 14 1 0 0.254997 2.584169 0.553360 15 16 0 2.216650 -0.366452 0.251287 16 8 0 2.700358 -0.205893 -1.124116 17 8 0 1.543341 1.095218 0.779123 18 1 0 0.846023 1.894469 -1.011985 19 1 0 0.728661 -2.097213 0.972236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2957088 0.7010688 0.5820754 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 341.6349332718 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001928 -0.000761 0.000031 Ang= 0.24 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) = -0.775479327912E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9977 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 -0.000646456 0.000476284 -0.001094335 2 6 0.000946855 0.001145402 0.001169930 3 6 0.001544422 -0.001222516 -0.000103003 4 6 -0.001776803 -0.001677669 -0.000914348 5 6 0.000223999 0.001007856 0.001647754 6 6 -0.000204109 -0.001428327 -0.000270335 7 1 0.000658668 -0.000848400 0.000748401 8 1 0.000118748 -0.000305283 0.000037138 9 1 0.000019760 -0.000164429 -0.000199291 10 6 -0.001431465 0.001936549 -0.000051241 11 6 0.000139267 0.001911540 0.001816398 12 1 -0.000202573 0.000126067 -0.000194315 13 1 -0.000150636 0.000236883 -0.000096285 14 1 0.000411011 0.000208457 -0.000607946 15 16 -0.003107483 0.002182775 -0.003730698 16 8 -0.000986273 0.000129512 0.000064362 17 8 0.003756534 -0.002830893 0.001304808 18 1 0.000374396 -0.000312166 0.000545173 19 1 0.000312139 -0.000571641 -0.000072169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003756534 RMS 0.001267733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005262003 RMS 0.000704271 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -5.87D-04 DEPred=-4.92D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 3.7540D+00 4.6016D-01 Trust test= 1.19D+00 RLast= 1.53D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.01471 0.01885 0.01996 0.02123 Eigenvalues --- 0.02126 0.02156 0.02233 0.02288 0.02640 Eigenvalues --- 0.03031 0.04573 0.05670 0.06729 0.07251 Eigenvalues --- 0.08516 0.10084 0.11179 0.11494 0.12318 Eigenvalues --- 0.13020 0.15885 0.15998 0.16001 0.16124 Eigenvalues --- 0.17183 0.19612 0.21316 0.22000 0.23065 Eigenvalues --- 0.24047 0.24845 0.29595 0.33496 0.33664 Eigenvalues --- 0.33684 0.33740 0.36138 0.37283 0.37342 Eigenvalues --- 0.38149 0.39957 0.40431 0.42128 0.42983 Eigenvalues --- 0.47653 0.48468 0.51783 0.56365 0.71385 Eigenvalues --- 0.79779 RFO step: Lambda=-2.39683240D-04 EMin= 4.31169062D-03 Quartic linear search produced a step of 0.34246. Iteration 1 RMS(Cart)= 0.01936754 RMS(Int)= 0.00016287 Iteration 2 RMS(Cart)= 0.00019988 RMS(Int)= 0.00005289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62696 0.00108 0.00020 0.00202 0.00224 2.62920 R2 2.65072 -0.00036 -0.00240 -0.00026 -0.00262 2.64809 R3 2.05713 0.00021 0.00083 0.00071 0.00154 2.05867 R4 2.67025 -0.00086 0.00121 -0.00084 0.00036 2.67060 R5 2.05731 0.00003 -0.00044 0.00024 -0.00019 2.05712 R6 2.64969 0.00024 0.00313 0.00116 0.00420 2.65389 R7 2.81863 -0.00070 0.00123 -0.00002 0.00121 2.81985 R8 2.66190 -0.00072 -0.00071 -0.00105 -0.00178 2.66011 R9 2.83508 0.00191 0.00294 0.00335 0.00624 2.84132 R10 2.62768 0.00103 -0.00010 0.00194 0.00184 2.62952 R11 2.05862 0.00023 0.00012 0.00082 0.00094 2.05956 R12 2.05620 0.00014 0.00101 0.00045 0.00145 2.05766 R13 2.10032 0.00088 0.00304 0.00164 0.00469 2.10500 R14 3.45867 -0.00083 -0.00114 -0.00529 -0.00637 3.45230 R15 2.09356 0.00007 0.00402 -0.00041 0.00361 2.09717 R16 2.10091 0.00002 0.00004 -0.00047 -0.00042 2.10049 R17 2.70241 -0.00150 0.00601 -0.00600 0.00001 2.70242 R18 2.09648 0.00007 -0.00074 0.00023 -0.00051 2.09597 R19 2.77184 -0.00092 0.00509 -0.00305 0.00203 2.77387 R20 3.20052 -0.00526 -0.00230 -0.00939 -0.01166 3.18887 A1 2.09370 -0.00010 0.00068 -0.00012 0.00055 2.09425 A2 2.09931 -0.00017 -0.00066 -0.00125 -0.00191 2.09740 A3 2.09017 0.00026 -0.00002 0.00137 0.00136 2.09153 A4 2.10756 0.00015 0.00027 0.00122 0.00142 2.10898 A5 2.09104 -0.00030 -0.00120 -0.00200 -0.00317 2.08787 A6 2.08456 0.00015 0.00093 0.00078 0.00174 2.08630 A7 2.07855 -0.00008 -0.00121 -0.00132 -0.00258 2.07598 A8 2.04092 0.00049 0.00125 0.00075 0.00214 2.04306 A9 2.16278 -0.00040 0.00010 0.00089 0.00084 2.16362 A10 2.08831 0.00027 -0.00023 0.00113 0.00089 2.08920 A11 2.13864 -0.00025 -0.00405 0.00001 -0.00425 2.13439 A12 2.05604 -0.00002 0.00428 -0.00101 0.00346 2.05950 A13 2.10715 0.00002 0.00077 0.00048 0.00117 2.10832 A14 2.08479 0.00016 -0.00040 0.00075 0.00039 2.08518 A15 2.09124 -0.00018 -0.00036 -0.00123 -0.00156 2.08969 A16 2.08984 -0.00025 0.00017 -0.00092 -0.00077 2.08907 A17 2.09188 0.00036 0.00028 0.00188 0.00218 2.09406 A18 2.10146 -0.00011 -0.00045 -0.00097 -0.00141 2.10005 A19 1.89103 0.00068 0.00067 0.00747 0.00817 1.89920 A20 2.03742 -0.00074 0.00182 -0.00426 -0.00254 2.03488 A21 1.92639 0.00014 0.00064 0.00164 0.00227 1.92866 A22 1.88008 -0.00002 -0.00248 -0.00290 -0.00536 1.87472 A23 1.86220 -0.00060 -0.00510 -0.00594 -0.01104 1.85115 A24 1.85890 0.00052 0.00374 0.00342 0.00718 1.86608 A25 1.95567 0.00022 -0.00139 0.00392 0.00259 1.95826 A26 1.95405 -0.00014 0.00026 -0.00533 -0.00530 1.94874 A27 1.95482 -0.00009 0.00136 -0.00070 0.00069 1.95551 A28 1.77561 0.00031 0.00219 0.00309 0.00537 1.78099 A29 1.90472 -0.00005 -0.00139 -0.00026 -0.00166 1.90306 A30 1.91050 -0.00023 -0.00106 -0.00039 -0.00138 1.90912 A31 1.83983 -0.00013 -0.00825 0.00301 -0.00528 1.83455 A32 1.74906 0.00172 -0.00054 0.00610 0.00553 1.75459 A33 1.90590 -0.00063 0.00221 0.00310 0.00529 1.91120 A34 2.04748 0.00005 -0.00510 -0.00205 -0.00726 2.04021 D1 0.00441 -0.00003 -0.00107 -0.00165 -0.00270 0.00171 D2 -3.12834 -0.00008 -0.00102 -0.00159 -0.00261 -3.13095 D3 -3.14125 -0.00001 -0.00075 -0.00185 -0.00258 3.13935 D4 0.00918 -0.00006 -0.00070 -0.00180 -0.00249 0.00668 D5 -0.02771 0.00012 0.00347 0.00489 0.00838 -0.01933 D6 3.11714 0.00009 0.00341 0.00515 0.00856 3.12570 D7 3.11793 0.00010 0.00316 0.00510 0.00828 3.12621 D8 -0.02041 0.00008 0.00310 0.00535 0.00845 -0.01195 D9 0.03667 -0.00014 -0.00468 -0.00593 -0.01062 0.02605 D10 -3.06037 -0.00033 -0.00767 -0.01380 -0.02147 -3.08185 D11 -3.11373 -0.00010 -0.00473 -0.00600 -0.01073 -3.12446 D12 0.07241 -0.00028 -0.00772 -0.01387 -0.02159 0.05083 D13 -0.05417 0.00022 0.00793 0.01017 0.01809 -0.03608 D14 3.06585 0.00045 0.00770 0.01709 0.02475 3.09060 D15 3.03956 0.00045 0.01117 0.01861 0.02977 3.06933 D16 -0.12361 0.00068 0.01094 0.02553 0.03644 -0.08718 D17 1.12863 0.00000 -0.00301 -0.00384 -0.00684 1.12179 D18 -3.02972 -0.00001 -0.00448 -0.00470 -0.00920 -3.03893 D19 -0.90451 0.00025 0.00238 -0.00194 0.00044 -0.90407 D20 -1.96605 -0.00021 -0.00612 -0.01207 -0.01820 -1.98425 D21 0.15879 -0.00021 -0.00758 -0.01293 -0.02057 0.13822 D22 2.28400 0.00004 -0.00072 -0.01016 -0.01092 2.27308 D23 0.03160 -0.00014 -0.00553 -0.00703 -0.01258 0.01902 D24 -3.11328 -0.00008 -0.00552 -0.00589 -0.01141 -3.12469 D25 -3.08943 -0.00036 -0.00521 -0.01363 -0.01886 -3.10829 D26 0.04888 -0.00029 -0.00520 -0.01249 -0.01770 0.03118 D27 -2.46671 -0.00068 -0.01358 -0.02610 -0.03964 -2.50635 D28 -0.48448 -0.00025 -0.01155 -0.02313 -0.03466 -0.51914 D29 1.66918 -0.00072 -0.01173 -0.02816 -0.03991 1.62927 D30 0.65368 -0.00045 -0.01385 -0.01928 -0.03311 0.62056 D31 2.63591 -0.00002 -0.01182 -0.01631 -0.02813 2.60778 D32 -1.49361 -0.00049 -0.01200 -0.02134 -0.03338 -1.52700 D33 0.00974 -0.00002 -0.00020 -0.00054 -0.00075 0.00899 D34 -3.13512 0.00000 -0.00014 -0.00079 -0.00093 -3.13605 D35 -3.12855 -0.00009 -0.00022 -0.00169 -0.00193 -3.13048 D36 0.00977 -0.00007 -0.00015 -0.00194 -0.00210 0.00767 D37 -1.67709 0.00006 0.00683 -0.00531 0.00153 -1.67555 D38 0.30121 -0.00002 0.00637 0.00130 0.00768 0.30889 D39 0.45348 0.00042 0.00701 -0.00073 0.00627 0.45974 D40 2.43177 0.00034 0.00655 0.00588 0.01242 2.44419 D41 2.44592 -0.00003 0.00180 -0.00727 -0.00548 2.44043 D42 -1.85898 -0.00011 0.00134 -0.00066 0.00067 -1.85831 D43 1.07290 -0.00025 0.00975 0.00927 0.01899 1.09188 D44 -3.11912 0.00012 0.00951 0.01318 0.02266 -3.09646 D45 -1.10554 0.00013 0.00859 0.01425 0.02285 -1.08269 D46 -0.92992 -0.00010 -0.00562 -0.00250 -0.00805 -0.93797 D47 0.99709 0.00030 -0.01427 0.00450 -0.00973 0.98736 Item Value Threshold Converged? Maximum Force 0.005262 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.069773 0.001800 NO RMS Displacement 0.019386 0.001200 NO Predicted change in Energy=-1.602644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.630859 -2.419531 -1.652581 2 6 0 -1.981880 -2.365779 -0.423073 3 6 0 -1.496591 -1.140383 0.086921 4 6 0 -1.706796 0.034640 -0.652957 5 6 0 -2.353599 -0.033528 -1.901372 6 6 0 -2.808351 -1.249291 -2.402719 7 1 0 0.188412 -1.779476 1.223588 8 1 0 -2.998807 -3.370374 -2.036381 9 1 0 -1.838410 -3.280045 0.150112 10 6 0 -0.745288 -1.191223 1.375182 11 6 0 -1.280011 1.386503 -0.151941 12 1 0 -2.500632 0.878524 -2.479613 13 1 0 -3.303092 -1.293884 -3.371673 14 1 0 -1.999655 2.185314 -0.433932 15 16 0 -0.267960 0.413044 2.107276 16 8 0 1.112437 0.640796 1.663114 17 8 0 -1.305863 1.452243 1.276371 18 1 0 -0.269698 1.665086 -0.515055 19 1 0 -1.330054 -1.736283 2.144960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391313 0.000000 3 C 2.438986 1.413222 0.000000 4 C 2.806438 2.427041 1.404380 0.000000 5 C 2.414908 2.786205 2.431645 1.407672 0.000000 6 C 1.401311 2.418387 2.816182 2.433838 1.391484 7 H 4.078028 2.786649 2.130654 3.225562 4.390391 8 H 1.089399 2.155484 3.426065 3.895802 3.401333 9 H 2.148991 1.088581 2.167715 3.413118 3.874775 10 C 3.772462 2.478399 1.492199 2.557457 3.829194 11 C 4.308434 3.826976 2.547373 1.503561 2.495914 12 H 3.402662 3.876076 3.416311 2.163097 1.089872 13 H 2.162003 3.404233 3.904982 3.421192 2.156808 14 H 4.805011 4.551141 3.403619 2.181545 2.683639 15 S 5.267191 4.130623 2.829223 3.135654 4.540768 16 O 5.862738 4.792334 3.530440 3.698606 5.017338 17 O 5.032396 4.233485 2.858824 2.427479 3.661054 18 H 4.853158 4.380399 3.120624 2.177756 3.024865 19 H 4.071884 2.723221 2.149036 3.332633 4.507751 6 7 8 9 10 6 C 0.000000 7 H 4.734109 0.000000 8 H 2.160896 4.828739 0.000000 9 H 3.403189 2.740815 2.476981 0.000000 10 C 4.304897 1.113920 4.633120 2.656857 0.000000 11 C 3.788038 3.751235 5.397522 4.709534 3.043469 12 H 2.151325 5.292412 4.300903 4.964644 4.714290 13 H 1.088866 5.791617 2.487449 4.300361 5.393100 14 H 4.040622 4.822299 5.867864 5.498842 4.030798 15 S 5.436635 2.407555 6.240326 4.464942 1.826876 16 O 5.956173 2.627683 6.832135 5.135140 2.624946 17 O 4.805357 3.560850 6.090814 4.893527 2.704056 18 H 4.301351 3.885582 5.926071 5.230451 3.457988 19 H 4.806652 1.776663 4.789426 2.573138 1.109774 11 12 13 14 15 11 C 0.000000 12 H 2.676941 0.000000 13 H 4.652312 2.481748 0.000000 14 H 1.111533 2.478607 4.736465 0.000000 15 S 2.660062 5.122601 6.491880 3.549288 0.000000 16 O 3.094238 5.502087 6.970578 4.058109 1.467871 17 O 1.430058 3.982969 5.756253 1.985919 1.687477 18 H 1.109141 3.074936 5.110504 1.808306 2.905896 19 H 3.876860 5.440050 5.875528 4.741094 2.397722 16 17 18 19 16 O 0.000000 17 O 2.579959 0.000000 18 H 2.775588 2.080420 0.000000 19 H 3.442156 3.304804 4.446273 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 -3.023642 -0.863878 -0.012969 2 6 0 -1.768392 -1.451966 0.106423 3 6 0 -0.594314 -0.665971 0.075639 4 6 0 -0.712671 0.728105 -0.046126 5 6 0 -1.987127 1.310967 -0.178701 6 6 0 -3.134897 0.524368 -0.168108 7 1 0 0.811245 -2.017634 -0.782906 8 1 0 -3.921536 -1.480356 0.010089 9 1 0 -1.688418 -2.531990 0.216689 10 6 0 0.709108 -1.390255 0.131852 11 6 0 0.481925 1.640822 -0.021975 12 1 0 -2.073619 2.391800 -0.288876 13 1 0 -4.116586 0.982828 -0.276415 14 1 0 0.267543 2.599510 0.498086 15 16 0 2.212333 -0.359877 0.258783 16 8 0 2.697565 -0.219508 -1.119438 17 8 0 1.542196 1.101423 0.771714 18 1 0 0.859746 1.859017 -1.041698 19 1 0 0.726269 -2.093620 0.990096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2978745 0.7019853 0.5823095 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 341.6698020130 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001877 0.000043 0.000096 Ang= 0.22 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) = -0.777624136322E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9977 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 -0.000360891 -0.000168378 -0.000517454 2 6 0.001010572 0.001736912 0.001186069 3 6 0.000827163 -0.001223490 -0.000608327 4 6 -0.000660531 -0.001123268 0.000514037 5 6 0.000512805 0.001223397 0.001485612 6 6 -0.000312635 -0.000683266 -0.000502934 7 1 -0.000425396 -0.000381669 0.000073015 8 1 0.000164053 0.000076880 0.000160191 9 1 0.000060174 -0.000035651 0.000037457 10 6 -0.000965127 -0.000118510 -0.000930361 11 6 -0.001265120 0.000446298 0.000382830 12 1 -0.000088707 -0.000044970 -0.000056645 13 1 0.000080089 0.000152784 0.000254167 14 1 0.000396623 -0.000101121 -0.000353154 15 16 -0.001082325 0.001464888 -0.000544125 16 8 -0.001418103 0.000485280 -0.000023702 17 8 0.002800775 -0.001629327 0.000113909 18 1 0.000402950 -0.000431793 0.000159648 19 1 0.000323631 0.000355007 -0.000830234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002800775 RMS 0.000809912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002861503 RMS 0.000525191 Search for a local minimum. Step number 15 out of a maximum of 111 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 13 14 15 DE= -2.14D-04 DEPred=-1.60D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 3.7540D+00 3.8724D-01 Trust test= 1.34D+00 RLast= 1.29D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00434 0.01015 0.01788 0.01996 0.02073 Eigenvalues --- 0.02123 0.02155 0.02206 0.02284 0.02541 Eigenvalues --- 0.03031 0.04539 0.05452 0.06708 0.07426 Eigenvalues --- 0.08517 0.10133 0.11427 0.11993 0.12346 Eigenvalues --- 0.12997 0.15869 0.15999 0.16012 0.16134 Eigenvalues --- 0.17806 0.20543 0.21088 0.22014 0.23185 Eigenvalues --- 0.24244 0.24865 0.29616 0.33658 0.33684 Eigenvalues --- 0.33712 0.33820 0.36543 0.37302 0.37530 Eigenvalues --- 0.38292 0.39982 0.40187 0.42497 0.43023 Eigenvalues --- 0.48095 0.48481 0.51758 0.58384 0.71486 Eigenvalues --- 0.80633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-4.96492469D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51933 -0.51933 Iteration 1 RMS(Cart)= 0.02031967 RMS(Int)= 0.00015994 Iteration 2 RMS(Cart)= 0.00020882 RMS(Int)= 0.00005832 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62920 0.00043 0.00116 0.00145 0.00264 2.63184 R2 2.64809 0.00000 -0.00136 -0.00148 -0.00280 2.64529 R3 2.05867 -0.00018 0.00080 -0.00041 0.00038 2.05905 R4 2.67060 -0.00199 0.00018 -0.00401 -0.00384 2.66676 R5 2.05712 0.00006 -0.00010 0.00022 0.00012 2.05724 R6 2.65389 -0.00102 0.00218 -0.00092 0.00116 2.65506 R7 2.81985 -0.00175 0.00063 -0.00307 -0.00245 2.81740 R8 2.66011 -0.00118 -0.00093 -0.00283 -0.00377 2.65634 R9 2.84132 -0.00037 0.00324 -0.00012 0.00306 2.84438 R10 2.62952 0.00061 0.00096 0.00170 0.00267 2.63220 R11 2.05956 0.00000 0.00049 0.00009 0.00058 2.06014 R12 2.05766 -0.00027 0.00076 -0.00064 0.00012 2.05778 R13 2.10500 -0.00016 0.00243 0.00071 0.00314 2.10815 R14 3.45230 0.00047 -0.00331 0.00605 0.00279 3.45509 R15 2.09717 -0.00092 0.00187 -0.00104 0.00083 2.09800 R16 2.10049 -0.00024 -0.00022 -0.00057 -0.00079 2.09970 R17 2.70242 -0.00086 0.00000 0.00249 0.00252 2.70493 R18 2.09597 0.00021 -0.00026 0.00081 0.00054 2.09652 R19 2.77387 -0.00125 0.00106 0.00040 0.00146 2.77533 R20 3.18887 -0.00286 -0.00605 -0.00555 -0.01156 3.17730 A1 2.09425 -0.00026 0.00029 -0.00027 0.00001 2.09426 A2 2.09740 -0.00003 -0.00099 -0.00114 -0.00213 2.09527 A3 2.09153 0.00028 0.00070 0.00141 0.00212 2.09365 A4 2.10898 0.00002 0.00074 0.00020 0.00087 2.10986 A5 2.08787 0.00003 -0.00164 -0.00089 -0.00251 2.08536 A6 2.08630 -0.00005 0.00091 0.00070 0.00164 2.08794 A7 2.07598 0.00043 -0.00134 0.00033 -0.00105 2.07493 A8 2.04306 -0.00024 0.00111 0.00004 0.00130 2.04436 A9 2.16362 -0.00019 0.00043 -0.00014 0.00007 2.16369 A10 2.08920 0.00036 0.00046 0.00095 0.00141 2.09061 A11 2.13439 0.00028 -0.00221 -0.00001 -0.00247 2.13192 A12 2.05950 -0.00063 0.00180 -0.00086 0.00114 2.06064 A13 2.10832 -0.00024 0.00061 -0.00051 0.00002 2.10833 A14 2.08518 0.00023 0.00020 0.00160 0.00184 2.08702 A15 2.08969 0.00001 -0.00081 -0.00109 -0.00186 2.08783 A16 2.08907 -0.00030 -0.00040 -0.00044 -0.00085 2.08821 A17 2.09406 0.00029 0.00113 0.00140 0.00254 2.09660 A18 2.10005 0.00001 -0.00073 -0.00097 -0.00169 2.09836 A19 1.89920 -0.00012 0.00424 0.00040 0.00468 1.90388 A20 2.03488 -0.00003 -0.00132 0.00398 0.00252 2.03739 A21 1.92866 -0.00024 0.00118 -0.00379 -0.00260 1.92606 A22 1.87472 0.00043 -0.00278 0.00213 -0.00065 1.87408 A23 1.85115 -0.00013 -0.00573 -0.00479 -0.01053 1.84063 A24 1.86608 0.00011 0.00373 0.00136 0.00516 1.87123 A25 1.95826 0.00014 0.00135 0.00042 0.00184 1.96010 A26 1.94874 -0.00018 -0.00275 0.00191 -0.00109 1.94766 A27 1.95551 -0.00032 0.00036 -0.00454 -0.00417 1.95134 A28 1.78099 0.00030 0.00279 0.00330 0.00615 1.78713 A29 1.90306 0.00009 -0.00086 0.00054 -0.00034 1.90272 A30 1.90912 0.00004 -0.00072 -0.00092 -0.00157 1.90754 A31 1.83455 0.00028 -0.00274 -0.00399 -0.00674 1.82781 A32 1.75459 0.00010 0.00287 0.00096 0.00379 1.75839 A33 1.91120 -0.00084 0.00275 -0.00887 -0.00612 1.90507 A34 2.04021 0.00046 -0.00377 0.00680 0.00294 2.04315 D1 0.00171 -0.00002 -0.00140 -0.00116 -0.00255 -0.00084 D2 -3.13095 -0.00008 -0.00135 -0.00224 -0.00359 -3.13454 D3 3.13935 0.00001 -0.00134 -0.00054 -0.00188 3.13747 D4 0.00668 -0.00005 -0.00130 -0.00163 -0.00292 0.00377 D5 -0.01933 0.00007 0.00435 0.00454 0.00890 -0.01043 D6 3.12570 0.00005 0.00445 0.00406 0.00850 3.13420 D7 3.12621 0.00005 0.00430 0.00393 0.00824 3.13445 D8 -0.01195 0.00002 0.00439 0.00345 0.00784 -0.00411 D9 0.02605 -0.00007 -0.00551 -0.00506 -0.01057 0.01548 D10 -3.08185 -0.00024 -0.01115 -0.01226 -0.02340 -3.10525 D11 -3.12446 -0.00001 -0.00557 -0.00399 -0.00955 -3.13402 D12 0.05083 -0.00018 -0.01121 -0.01119 -0.02239 0.02844 D13 -0.03608 0.00010 0.00939 0.00786 0.01724 -0.01884 D14 3.09060 0.00025 0.01285 0.01402 0.02683 3.11743 D15 3.06933 0.00029 0.01546 0.01559 0.03103 3.10037 D16 -0.08718 0.00044 0.01892 0.02175 0.04063 -0.04655 D17 1.12179 -0.00019 -0.00355 -0.00563 -0.00918 1.11261 D18 -3.03893 0.00026 -0.00478 0.00033 -0.00448 -3.04340 D19 -0.90407 0.00018 0.00023 0.00205 0.00226 -0.90181 D20 -1.98425 -0.00038 -0.00945 -0.01323 -0.02271 -2.00696 D21 0.13822 0.00006 -0.01068 -0.00727 -0.01801 0.12021 D22 2.27308 -0.00002 -0.00567 -0.00555 -0.01127 2.26180 D23 0.01902 -0.00007 -0.00653 -0.00461 -0.01114 0.00788 D24 -3.12469 -0.00002 -0.00593 -0.00450 -0.01042 -3.13512 D25 -3.10829 -0.00022 -0.00980 -0.01052 -0.02032 -3.12861 D26 0.03118 -0.00018 -0.00919 -0.01040 -0.01960 0.01158 D27 -2.50635 -0.00045 -0.02059 -0.01836 -0.03892 -2.54527 D28 -0.51914 -0.00011 -0.01800 -0.01282 -0.03081 -0.54995 D29 1.62927 -0.00043 -0.02073 -0.01596 -0.03671 1.59256 D30 0.62056 -0.00029 -0.01720 -0.01228 -0.02947 0.59109 D31 2.60778 0.00005 -0.01461 -0.00675 -0.02137 2.58641 D32 -1.52700 -0.00028 -0.01734 -0.00989 -0.02727 -1.55427 D33 0.00899 -0.00003 -0.00039 -0.00166 -0.00206 0.00693 D34 -3.13605 0.00000 -0.00048 -0.00117 -0.00165 -3.13770 D35 -3.13048 -0.00007 -0.00100 -0.00178 -0.00279 -3.13326 D36 0.00767 -0.00005 -0.00109 -0.00129 -0.00238 0.00530 D37 -1.67555 0.00031 0.00080 0.00017 0.00097 -1.67458 D38 0.30889 -0.00047 0.00399 -0.01037 -0.00641 0.30248 D39 0.45974 0.00047 0.00326 0.00512 0.00836 0.46811 D40 2.44419 -0.00032 0.00645 -0.00543 0.00098 2.44517 D41 2.44043 0.00057 -0.00285 0.00126 -0.00158 2.43885 D42 -1.85831 -0.00021 0.00035 -0.00928 -0.00897 -1.86728 D43 1.09188 -0.00019 0.00986 -0.00623 0.00356 1.09544 D44 -3.09646 0.00006 0.01177 -0.00292 0.00879 -3.08767 D45 -1.08269 0.00032 0.01187 -0.00107 0.01079 -1.07190 D46 -0.93797 0.00046 -0.00418 0.01795 0.01378 -0.92419 D47 0.98736 0.00054 -0.00505 0.01102 0.00597 0.99333 Item Value Threshold Converged? Maximum Force 0.002862 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.069308 0.001800 NO RMS Displacement 0.020316 0.001200 NO Predicted change in Energy=-9.753772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.622387 -2.420747 -1.658154 2 6 0 -1.963294 -2.366906 -0.432455 3 6 0 -1.490079 -1.141141 0.082353 4 6 0 -1.710733 0.034758 -0.654252 5 6 0 -2.373253 -0.030825 -1.892270 6 6 0 -2.823895 -1.248595 -2.396379 7 1 0 0.181486 -1.778694 1.246113 8 1 0 -2.978747 -3.375166 -2.044577 9 1 0 -1.805227 -3.284488 0.131643 10 6 0 -0.754690 -1.186594 1.378475 11 6 0 -1.264983 1.384878 -0.160242 12 1 0 -2.537308 0.882878 -2.463865 13 1 0 -3.332849 -1.289141 -3.358195 14 1 0 -1.964153 2.195144 -0.458914 15 16 0 -0.285278 0.419861 2.114566 16 8 0 1.100513 0.638785 1.680326 17 8 0 -1.299351 1.460618 1.268729 18 1 0 -0.245161 1.637868 -0.516321 19 1 0 -1.347307 -1.736141 2.139643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392709 0.000000 3 C 2.439031 1.411191 0.000000 4 C 2.805073 2.425070 1.404995 0.000000 5 C 2.414250 2.785031 2.431446 1.405675 0.000000 6 C 1.399830 2.418316 2.816864 2.433338 1.392899 7 H 4.087628 2.786335 2.134231 3.237358 4.408082 8 H 1.089601 2.155613 3.425030 3.894668 3.402122 9 H 2.148760 1.088646 2.166953 3.412324 3.873655 10 C 3.772603 2.476555 1.490904 2.556892 3.827965 11 C 4.309184 3.825915 2.547605 1.505180 2.496478 12 H 3.401521 3.875205 3.417099 2.162692 1.090178 13 H 2.162274 3.405468 3.905774 3.419836 2.157109 14 H 4.814343 4.562127 3.412992 2.183953 2.678957 15 S 5.269207 4.131479 2.831636 3.137926 4.540649 16 O 5.862266 4.783820 3.526021 3.703810 5.027810 17 O 5.038061 4.240847 2.865836 2.429026 3.656444 18 H 4.840180 4.358581 3.103405 2.176440 3.034230 19 H 4.064206 2.719006 2.146358 3.327764 4.496331 6 7 8 9 10 6 C 0.000000 7 H 4.751955 0.000000 8 H 2.161029 4.833677 0.000000 9 H 3.401977 2.730657 2.474127 0.000000 10 C 4.305227 1.115584 4.631798 2.656949 0.000000 11 C 3.790211 3.752106 5.398678 4.709570 3.039822 12 H 2.151711 5.314108 4.301349 4.963824 4.714236 13 H 1.088929 5.812905 2.490478 4.300466 5.393835 14 H 4.043794 4.827243 5.879803 5.513655 4.034223 15 S 5.438470 2.409507 6.241432 4.468157 1.828353 16 O 5.965125 2.622472 6.828401 5.121896 2.620096 17 O 4.805943 3.561816 6.097800 4.905600 2.704891 18 H 4.303041 3.867958 5.910885 5.204158 3.439107 19 H 4.795155 1.771275 4.780763 2.576652 1.110213 11 12 13 14 15 11 C 0.000000 12 H 2.679085 0.000000 13 H 4.653317 2.479995 0.000000 14 H 1.111114 2.463814 4.734913 0.000000 15 S 2.658163 5.123286 6.493034 3.548669 0.000000 16 O 3.088675 5.519751 6.982714 4.048553 1.468641 17 O 1.431389 3.974743 5.753670 1.991542 1.681357 18 H 1.109429 3.101109 5.116390 1.807978 2.899434 19 H 3.877758 5.428412 5.862458 4.752684 2.403514 16 17 18 19 16 O 0.000000 17 O 2.569858 0.000000 18 H 2.763017 2.080657 0.000000 19 H 3.441376 3.313618 4.433149 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 -3.024415 -0.864808 -0.018366 2 6 0 -1.766717 -1.453170 0.089638 3 6 0 -0.594904 -0.667167 0.067004 4 6 0 -0.715564 0.727915 -0.047888 5 6 0 -1.989329 1.311651 -0.160567 6 6 0 -3.138180 0.524118 -0.150515 7 1 0 0.822111 -2.029333 -0.764570 8 1 0 -3.920095 -1.485097 -0.003173 9 1 0 -1.687593 -2.534704 0.185415 10 6 0 0.708437 -1.387354 0.140675 11 6 0 0.483166 1.638196 -0.048578 12 1 0 -2.078748 2.393988 -0.255648 13 1 0 -4.120129 0.985814 -0.242054 14 1 0 0.273583 2.611880 0.443956 15 16 0 2.212146 -0.355438 0.270610 16 8 0 2.700676 -0.232172 -1.108901 17 8 0 1.545496 1.110854 0.752820 18 1 0 0.857450 1.825910 -1.075956 19 1 0 0.714749 -2.087205 1.002500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3039573 0.7019530 0.5815952 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 341.7041348286 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001911 0.000037 -0.000026 Ang= 0.22 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) = -0.778788669875E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9977 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 -0.000085931 -0.000653429 -0.000005306 2 6 0.000327783 0.000628814 0.000484039 3 6 0.000399446 -0.000388927 -0.000349091 4 6 0.000285727 0.000298278 0.001405634 5 6 0.000130465 0.000921123 0.000394152 6 6 -0.000276141 0.000089125 -0.000565087 7 1 -0.000862720 0.000413432 -0.000269736 8 1 0.000100421 0.000224254 0.000133829 9 1 0.000052531 -0.000013764 0.000123370 10 6 0.000206428 -0.001201395 0.000080253 11 6 -0.001315815 -0.000547529 0.000290070 12 1 0.000010774 -0.000129751 0.000027898 13 1 0.000154388 0.000031974 0.000293738 14 1 0.000391295 -0.000218014 0.000251067 15 16 0.000518355 -0.000283423 -0.000896382 16 8 -0.001255325 0.000472157 0.000575792 17 8 0.000684456 -0.000267628 -0.001478163 18 1 0.000330832 -0.000310227 0.000181929 19 1 0.000203027 0.000934931 -0.000678006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001478163 RMS 0.000560096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001648181 RMS 0.000399451 Search for a local minimum. Step number 16 out of a maximum of 111 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 13 14 15 16 DE= -1.16D-04 DEPred=-9.75D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 3.7540D+00 3.6060D-01 Trust test= 1.19D+00 RLast= 1.20D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00395 0.00841 0.01856 0.01998 0.02065 Eigenvalues --- 0.02123 0.02154 0.02202 0.02284 0.02510 Eigenvalues --- 0.03048 0.04767 0.05300 0.06763 0.07499 Eigenvalues --- 0.08535 0.10184 0.11530 0.11885 0.12475 Eigenvalues --- 0.13617 0.15893 0.15999 0.16013 0.16137 Eigenvalues --- 0.17821 0.20205 0.21082 0.22014 0.23154 Eigenvalues --- 0.24319 0.24839 0.30265 0.33663 0.33684 Eigenvalues --- 0.33724 0.33849 0.37079 0.37329 0.37979 Eigenvalues --- 0.38305 0.39975 0.40556 0.42566 0.43188 Eigenvalues --- 0.47393 0.48471 0.51804 0.60787 0.71111 Eigenvalues --- 0.73167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.58019976D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17783 -0.08985 -0.08799 Iteration 1 RMS(Cart)= 0.01008844 RMS(Int)= 0.00005130 Iteration 2 RMS(Cart)= 0.00005723 RMS(Int)= 0.00002560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63184 0.00009 0.00067 0.00019 0.00087 2.63271 R2 2.64529 0.00049 -0.00073 0.00067 -0.00005 2.64525 R3 2.05905 -0.00028 0.00020 -0.00073 -0.00052 2.05852 R4 2.66676 -0.00085 -0.00065 -0.00060 -0.00126 2.66550 R5 2.05724 0.00008 0.00001 0.00029 0.00029 2.05754 R6 2.65506 -0.00060 0.00058 -0.00050 0.00004 2.65509 R7 2.81740 -0.00115 -0.00033 -0.00103 -0.00136 2.81604 R8 2.65634 -0.00037 -0.00083 -0.00008 -0.00092 2.65542 R9 2.84438 -0.00137 0.00109 -0.00142 -0.00035 2.84402 R10 2.63220 0.00032 0.00064 0.00054 0.00118 2.63338 R11 2.06014 -0.00012 0.00019 -0.00032 -0.00013 2.06001 R12 2.05778 -0.00033 0.00015 -0.00087 -0.00072 2.05706 R13 2.10815 -0.00091 0.00097 -0.00237 -0.00140 2.10675 R14 3.45509 -0.00022 -0.00006 -0.00070 -0.00074 3.45435 R15 2.09800 -0.00104 0.00047 -0.00236 -0.00190 2.09610 R16 2.09970 -0.00047 -0.00018 -0.00114 -0.00131 2.09839 R17 2.70493 -0.00165 0.00045 -0.00281 -0.00236 2.70258 R18 2.09652 0.00017 0.00005 0.00067 0.00072 2.09723 R19 2.77533 -0.00128 0.00044 -0.00205 -0.00161 2.77372 R20 3.17730 -0.00068 -0.00308 -0.00188 -0.00495 3.17236 A1 2.09426 -0.00017 0.00005 -0.00016 -0.00011 2.09415 A2 2.09527 0.00004 -0.00055 -0.00006 -0.00061 2.09466 A3 2.09365 0.00013 0.00050 0.00022 0.00072 2.09437 A4 2.10986 -0.00010 0.00028 -0.00019 0.00006 2.10992 A5 2.08536 0.00016 -0.00072 0.00026 -0.00045 2.08491 A6 2.08794 -0.00006 0.00045 -0.00006 0.00039 2.08833 A7 2.07493 0.00043 -0.00041 0.00041 -0.00002 2.07491 A8 2.04436 -0.00019 0.00042 0.00006 0.00054 2.04490 A9 2.16369 -0.00023 0.00009 -0.00040 -0.00041 2.16328 A10 2.09061 0.00014 0.00033 0.00044 0.00077 2.09138 A11 2.13192 0.00049 -0.00081 0.00057 -0.00036 2.13156 A12 2.06064 -0.00063 0.00051 -0.00099 -0.00040 2.06024 A13 2.10833 -0.00023 0.00011 -0.00067 -0.00059 2.10774 A14 2.08702 0.00016 0.00036 0.00082 0.00119 2.08822 A15 2.08783 0.00007 -0.00047 -0.00015 -0.00060 2.08723 A16 2.08821 -0.00008 -0.00022 0.00019 -0.00003 2.08818 A17 2.09660 0.00006 0.00064 -0.00005 0.00060 2.09720 A18 2.09836 0.00002 -0.00042 -0.00014 -0.00056 2.09780 A19 1.90388 -0.00017 0.00155 0.00032 0.00189 1.90577 A20 2.03739 -0.00020 0.00022 -0.00119 -0.00102 2.03637 A21 1.92606 -0.00004 -0.00026 -0.00089 -0.00115 1.92490 A22 1.87408 0.00037 -0.00059 0.00260 0.00202 1.87610 A23 1.84063 0.00024 -0.00284 0.00301 0.00017 1.84080 A24 1.87123 -0.00014 0.00155 -0.00334 -0.00177 1.86947 A25 1.96010 0.00024 0.00055 0.00336 0.00395 1.96405 A26 1.94766 -0.00015 -0.00066 -0.00330 -0.00407 1.94359 A27 1.95134 -0.00010 -0.00068 -0.00135 -0.00203 1.94931 A28 1.78713 -0.00016 0.00157 -0.00011 0.00149 1.78863 A29 1.90272 0.00012 -0.00021 0.00114 0.00092 1.90364 A30 1.90754 0.00005 -0.00040 0.00043 0.00005 1.90759 A31 1.82781 0.00089 -0.00166 0.00555 0.00389 1.83170 A32 1.75839 -0.00004 0.00116 0.00093 0.00208 1.76047 A33 1.90507 -0.00049 -0.00062 -0.00138 -0.00201 1.90306 A34 2.04315 0.00011 -0.00012 -0.00074 -0.00090 2.04225 D1 -0.00084 -0.00001 -0.00069 -0.00049 -0.00118 -0.00202 D2 -3.13454 -0.00001 -0.00087 -0.00096 -0.00183 -3.13637 D3 3.13747 -0.00001 -0.00056 0.00003 -0.00053 3.13694 D4 0.00377 0.00000 -0.00074 -0.00044 -0.00117 0.00260 D5 -0.01043 -0.00001 0.00232 0.00086 0.00318 -0.00725 D6 3.13420 0.00000 0.00226 0.00061 0.00288 3.13707 D7 3.13445 -0.00001 0.00219 0.00033 0.00252 3.13697 D8 -0.00411 -0.00001 0.00214 0.00009 0.00222 -0.00189 D9 0.01548 0.00005 -0.00281 -0.00047 -0.00328 0.01220 D10 -3.10525 -0.00003 -0.00605 -0.00366 -0.00971 -3.11496 D11 -3.13402 0.00004 -0.00264 0.00000 -0.00264 -3.13666 D12 0.02844 -0.00003 -0.00588 -0.00319 -0.00907 0.01937 D13 -0.01884 -0.00006 0.00466 0.00107 0.00573 -0.01311 D14 3.11743 -0.00002 0.00695 0.00448 0.01142 3.12886 D15 3.10037 0.00003 0.00814 0.00450 0.01263 3.11300 D16 -0.04655 0.00006 0.01043 0.00791 0.01833 -0.02822 D17 1.11261 -0.00005 -0.00223 0.00047 -0.00177 1.11084 D18 -3.04340 0.00016 -0.00161 0.00333 0.00172 -3.04168 D19 -0.90181 -0.00021 0.00044 -0.00285 -0.00241 -0.90423 D20 -2.00696 -0.00014 -0.00564 -0.00291 -0.00856 -2.01552 D21 0.12021 0.00007 -0.00501 -0.00004 -0.00507 0.11514 D22 2.26180 -0.00030 -0.00297 -0.00622 -0.00920 2.25260 D23 0.00788 0.00003 -0.00309 -0.00073 -0.00382 0.00406 D24 -3.13512 0.00003 -0.00286 -0.00007 -0.00293 -3.13804 D25 -3.12861 -0.00001 -0.00527 -0.00401 -0.00929 -3.13790 D26 0.01158 -0.00001 -0.00504 -0.00335 -0.00839 0.00319 D27 -2.54527 -0.00005 -0.01041 -0.01066 -0.02105 -2.56632 D28 -0.54995 -0.00020 -0.00853 -0.01080 -0.01932 -0.56927 D29 1.59256 -0.00032 -0.01004 -0.01363 -0.02368 1.56888 D30 0.59109 -0.00001 -0.00815 -0.00730 -0.01545 0.57564 D31 2.58641 -0.00017 -0.00627 -0.00744 -0.01372 2.57270 D32 -1.55427 -0.00028 -0.00779 -0.01027 -0.01807 -1.57234 D33 0.00693 0.00000 -0.00043 -0.00025 -0.00068 0.00625 D34 -3.13770 -0.00001 -0.00038 0.00000 -0.00038 -3.13808 D35 -3.13326 0.00000 -0.00066 -0.00091 -0.00158 -3.13484 D36 0.00530 -0.00001 -0.00061 -0.00067 -0.00128 0.00402 D37 -1.67458 0.00000 0.00031 -0.00424 -0.00394 -1.67852 D38 0.30248 -0.00026 -0.00046 -0.00363 -0.00410 0.29838 D39 0.46811 -0.00007 0.00204 -0.00257 -0.00054 0.46757 D40 2.44517 -0.00033 0.00127 -0.00195 -0.00070 2.44447 D41 2.43885 0.00031 -0.00076 0.00054 -0.00023 2.43862 D42 -1.86728 0.00005 -0.00154 0.00116 -0.00039 -1.86767 D43 1.09544 0.00007 0.00230 0.00616 0.00843 1.10387 D44 -3.08767 0.00018 0.00356 0.00845 0.01198 -3.07569 D45 -1.07190 0.00026 0.00393 0.00986 0.01379 -1.05812 D46 -0.92419 0.00001 0.00174 -0.00040 0.00135 -0.92284 D47 0.99333 0.00082 0.00021 0.00570 0.00590 0.99923 Item Value Threshold Converged? Maximum Force 0.001648 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.038815 0.001800 NO RMS Displacement 0.010090 0.001200 NO Predicted change in Energy=-3.324988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620052 -2.421412 -1.660151 2 6 0 -1.955567 -2.368252 -0.436814 3 6 0 -1.486119 -1.142481 0.079600 4 6 0 -1.712122 0.034179 -0.654197 5 6 0 -2.382149 -0.029216 -1.887731 6 6 0 -2.831609 -1.247669 -2.392971 7 1 0 0.180359 -1.777824 1.252214 8 1 0 -2.972800 -3.376435 -2.047612 9 1 0 -1.791356 -3.287145 0.123684 10 6 0 -0.756139 -1.186195 1.378009 11 6 0 -1.257483 1.382674 -0.164436 12 1 0 -2.552980 0.885126 -2.456176 13 1 0 -3.346748 -1.286486 -3.351127 14 1 0 -1.943613 2.200192 -0.470903 15 16 0 -0.295318 0.421924 2.114925 16 8 0 1.092503 0.647624 1.693716 17 8 0 -1.301964 1.460607 1.262888 18 1 0 -0.231103 1.620927 -0.512939 19 1 0 -1.352433 -1.733785 2.136247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393169 0.000000 3 C 2.438894 1.410524 0.000000 4 C 2.804676 2.424499 1.405015 0.000000 5 C 2.414745 2.785359 2.431588 1.405190 0.000000 6 C 1.399805 2.418617 2.816916 2.433047 1.393525 7 H 4.091256 2.786323 2.134439 3.240253 4.413992 8 H 1.089324 2.155427 3.424296 3.893995 3.402691 9 H 2.149023 1.088801 2.166725 3.412122 3.874136 10 C 3.772314 2.475776 1.490184 2.555989 3.827214 11 C 4.308692 3.825043 2.547202 1.504992 2.495606 12 H 3.401669 3.875461 3.417535 2.162933 1.090108 13 H 2.162300 3.405704 3.905453 3.419003 2.157013 14 H 4.819865 4.568587 3.418453 2.186046 2.677681 15 S 5.266891 4.129513 2.829826 3.134600 4.536479 16 O 5.869453 4.788047 3.529751 3.708765 5.035681 17 O 5.035036 4.239852 2.865336 2.424488 3.648667 18 H 4.833599 4.346621 3.092344 2.175119 3.039741 19 H 4.061075 2.717897 2.144134 3.322898 4.489796 6 7 8 9 10 6 C 0.000000 7 H 4.758192 0.000000 8 H 2.161215 4.835992 0.000000 9 H 3.402227 2.727506 2.473522 0.000000 10 C 4.304840 1.114844 4.630941 2.656878 0.000000 11 C 3.789848 3.750071 5.397942 4.709060 3.038021 12 H 2.151847 5.321146 4.301636 4.964232 4.713808 13 H 1.088548 5.820020 2.491360 4.300720 5.393147 14 H 4.046063 4.827525 5.885916 5.521557 4.036854 15 S 5.435204 2.410276 6.238842 4.467702 1.827962 16 O 5.974262 2.628636 6.835004 5.124847 2.622983 17 O 4.799988 3.561576 6.094922 4.906979 2.704947 18 H 4.304184 3.851827 5.903029 5.189302 3.425096 19 H 4.789373 1.770002 4.777925 2.579921 1.109210 11 12 13 14 15 11 C 0.000000 12 H 2.679167 0.000000 13 H 4.652358 2.479295 0.000000 14 H 1.110419 2.458055 4.735124 0.000000 15 S 2.654108 5.119234 6.489037 3.544802 0.000000 16 O 3.084715 5.528794 6.992723 4.039065 1.467789 17 O 1.430142 3.965811 5.746024 1.991163 1.678739 18 H 1.109809 3.115877 5.120117 1.808316 2.889187 19 H 3.874852 5.421288 5.855650 4.756354 2.401047 16 17 18 19 16 O 0.000000 17 O 2.565156 0.000000 18 H 2.751105 2.079906 0.000000 19 H 3.441606 3.312015 4.419237 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 -3.024975 -0.864067 -0.020488 2 6 0 -1.766871 -1.453775 0.081194 3 6 0 -0.595294 -0.668553 0.060902 4 6 0 -0.715442 0.726983 -0.049135 5 6 0 -1.988462 1.312908 -0.152440 6 6 0 -3.138364 0.525803 -0.142374 7 1 0 0.825022 -2.033263 -0.761351 8 1 0 -3.920248 -1.484508 -0.007629 9 1 0 -1.688488 -2.536055 0.170720 10 6 0 0.707330 -1.387962 0.140099 11 6 0 0.484579 1.635167 -0.061525 12 1 0 -2.078094 2.395707 -0.241025 13 1 0 -4.119770 0.989207 -0.226249 14 1 0 0.280268 2.616766 0.415707 15 16 0 2.208809 -0.354215 0.275644 16 8 0 2.709938 -0.232399 -1.098560 17 8 0 1.541840 1.112367 0.747294 18 1 0 0.860379 1.804183 -1.092002 19 1 0 0.710740 -2.083363 1.004247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3094445 0.7022564 0.5814985 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 341.7770877895 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000349 0.000333 0.000073 Ang= 0.06 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) = -0.779206981759E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9977 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 0.000033228 -0.000359332 0.000119914 2 6 0.000053909 0.000233655 0.000166700 3 6 -0.000040448 -0.000230429 -0.000434095 4 6 0.000410971 0.000547406 0.000738766 5 6 -0.000022473 0.000330278 0.000045859 6 6 -0.000103468 0.000214976 -0.000213386 7 1 -0.000580224 0.000320337 -0.000313053 8 1 0.000034634 0.000147172 0.000050015 9 1 0.000040969 0.000041747 0.000091052 10 6 0.000653769 -0.000883417 -0.000076580 11 6 -0.001034346 -0.000774992 -0.000206768 12 1 0.000027847 -0.000096342 0.000064010 13 1 0.000083759 -0.000020453 0.000142591 14 1 0.000202920 -0.000163538 0.000087001 15 16 0.000613414 -0.000548696 0.000665739 16 8 -0.000531140 0.000243607 0.000199794 17 8 -0.000009146 0.000565367 -0.000929688 18 1 0.000222399 -0.000126572 0.000044326 19 1 -0.000056574 0.000559225 -0.000242198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034346 RMS 0.000384987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001075562 RMS 0.000217921 Search for a local minimum. Step number 17 out of a maximum of 111 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 13 14 15 16 17 DE= -4.18D-05 DEPred=-3.32D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 3.7540D+00 1.8986D-01 Trust test= 1.26D+00 RLast= 6.33D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00440 0.00709 0.01864 0.01997 0.02064 Eigenvalues --- 0.02122 0.02153 0.02200 0.02284 0.02489 Eigenvalues --- 0.03046 0.04661 0.05069 0.06830 0.07117 Eigenvalues --- 0.08542 0.10225 0.11405 0.11616 0.12435 Eigenvalues --- 0.13518 0.15940 0.15993 0.16000 0.16144 Eigenvalues --- 0.18002 0.19629 0.21508 0.22000 0.23044 Eigenvalues --- 0.24114 0.24830 0.30401 0.33601 0.33666 Eigenvalues --- 0.33684 0.33753 0.36349 0.37119 0.37440 Eigenvalues --- 0.38449 0.39984 0.40353 0.42600 0.43009 Eigenvalues --- 0.47224 0.48476 0.51958 0.59003 0.68978 Eigenvalues --- 0.74639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-9.88200839D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66158 -0.55581 -0.42867 0.32290 Iteration 1 RMS(Cart)= 0.00581605 RMS(Int)= 0.00003676 Iteration 2 RMS(Cart)= 0.00002345 RMS(Int)= 0.00003055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63271 -0.00008 0.00013 0.00010 0.00021 2.63292 R2 2.64525 0.00026 0.00052 0.00011 0.00061 2.64586 R3 2.05852 -0.00016 -0.00080 0.00010 -0.00070 2.05782 R4 2.66550 -0.00043 -0.00135 0.00030 -0.00105 2.66446 R5 2.05754 0.00002 0.00027 -0.00009 0.00018 2.05771 R6 2.65509 -0.00034 -0.00121 0.00040 -0.00074 2.65435 R7 2.81604 -0.00031 -0.00155 0.00064 -0.00090 2.81513 R8 2.65542 -0.00014 -0.00043 0.00025 -0.00017 2.65525 R9 2.84402 -0.00108 -0.00193 -0.00029 -0.00218 2.84184 R10 2.63338 0.00003 0.00047 0.00004 0.00050 2.63388 R11 2.06001 -0.00012 -0.00033 -0.00015 -0.00048 2.05953 R12 2.05706 -0.00016 -0.00093 0.00018 -0.00075 2.05631 R13 2.10675 -0.00062 -0.00211 -0.00039 -0.00249 2.10426 R14 3.45435 0.00017 0.00186 -0.00043 0.00140 3.45575 R15 2.09610 -0.00041 -0.00233 0.00068 -0.00165 2.09445 R16 2.09839 -0.00027 -0.00082 -0.00027 -0.00109 2.09730 R17 2.70258 -0.00037 -0.00130 -0.00008 -0.00138 2.70120 R18 2.09723 0.00016 0.00070 0.00033 0.00102 2.09826 R19 2.77372 -0.00052 -0.00157 -0.00018 -0.00175 2.77197 R20 3.17236 0.00061 -0.00073 0.00017 -0.00060 3.17176 A1 2.09415 -0.00008 -0.00025 0.00003 -0.00021 2.09394 A2 2.09466 0.00006 -0.00001 0.00011 0.00010 2.09477 A3 2.09437 0.00002 0.00026 -0.00015 0.00011 2.09448 A4 2.10992 -0.00007 -0.00033 -0.00010 -0.00039 2.10953 A5 2.08491 0.00014 0.00046 0.00024 0.00068 2.08559 A6 2.08833 -0.00007 -0.00013 -0.00014 -0.00029 2.08805 A7 2.07491 0.00026 0.00071 0.00011 0.00084 2.07575 A8 2.04490 -0.00018 -0.00020 0.00025 -0.00003 2.04487 A9 2.16328 -0.00008 -0.00053 -0.00035 -0.00078 2.16250 A10 2.09138 0.00002 0.00037 -0.00018 0.00020 2.09158 A11 2.13156 0.00024 0.00087 -0.00039 0.00060 2.13216 A12 2.06024 -0.00026 -0.00126 0.00057 -0.00080 2.05944 A13 2.10774 -0.00012 -0.00077 0.00004 -0.00069 2.10705 A14 2.08822 0.00005 0.00086 -0.00013 0.00071 2.08893 A15 2.08723 0.00007 -0.00009 0.00009 -0.00002 2.08721 A16 2.08818 -0.00001 0.00014 0.00011 0.00026 2.08844 A17 2.09720 -0.00002 -0.00004 -0.00015 -0.00020 2.09700 A18 2.09780 0.00003 -0.00010 0.00004 -0.00006 2.09774 A19 1.90577 -0.00026 -0.00089 -0.00026 -0.00118 1.90459 A20 2.03637 0.00015 0.00041 0.00076 0.00121 2.03759 A21 1.92490 -0.00011 -0.00177 -0.00043 -0.00222 1.92269 A22 1.87610 0.00023 0.00300 0.00079 0.00379 1.87988 A23 1.84080 0.00025 0.00256 0.00128 0.00384 1.84464 A24 1.86947 -0.00025 -0.00294 -0.00205 -0.00502 1.86445 A25 1.96405 0.00005 0.00197 -0.00007 0.00187 1.96592 A26 1.94359 0.00007 -0.00110 0.00119 0.00021 1.94380 A27 1.94931 -0.00009 -0.00201 0.00000 -0.00203 1.94728 A28 1.78863 -0.00009 -0.00010 -0.00001 -0.00016 1.78847 A29 1.90364 0.00007 0.00111 -0.00023 0.00089 1.90454 A30 1.90759 0.00000 0.00031 -0.00092 -0.00063 1.90696 A31 1.83170 0.00036 0.00356 -0.00032 0.00327 1.83496 A32 1.76047 -0.00040 -0.00001 0.00117 0.00111 1.76158 A33 1.90306 -0.00024 -0.00369 0.00029 -0.00340 1.89966 A34 2.04225 0.00011 0.00206 0.00100 0.00309 2.04534 D1 -0.00202 -0.00001 -0.00018 -0.00016 -0.00036 -0.00238 D2 -3.13637 0.00000 -0.00075 -0.00004 -0.00079 -3.13716 D3 3.13694 0.00000 0.00029 -0.00016 0.00012 3.13706 D4 0.00260 0.00000 -0.00028 -0.00004 -0.00032 0.00228 D5 -0.00725 -0.00001 0.00034 0.00053 0.00086 -0.00640 D6 3.13707 -0.00001 0.00004 0.00044 0.00048 3.13755 D7 3.13697 -0.00002 -0.00013 0.00053 0.00038 3.13735 D8 -0.00189 -0.00001 -0.00043 0.00044 0.00001 -0.00188 D9 0.01220 0.00004 0.00014 -0.00066 -0.00051 0.01168 D10 -3.11496 0.00000 -0.00197 -0.00128 -0.00324 -3.11821 D11 -3.13666 0.00003 0.00071 -0.00078 -0.00008 -3.13673 D12 0.01937 -0.00001 -0.00140 -0.00140 -0.00280 0.01656 D13 -0.01311 -0.00005 -0.00023 0.00111 0.00088 -0.01223 D14 3.12886 -0.00006 0.00240 0.00160 0.00403 3.13289 D15 3.11300 -0.00001 0.00203 0.00179 0.00382 3.11682 D16 -0.02822 -0.00002 0.00466 0.00228 0.00696 -0.02125 D17 1.11084 -0.00004 0.00007 0.00112 0.00118 1.11202 D18 -3.04168 0.00017 0.00364 0.00252 0.00616 -3.03553 D19 -0.90423 -0.00014 -0.00150 -0.00003 -0.00153 -0.90576 D20 -2.01552 -0.00009 -0.00219 0.00045 -0.00172 -2.01723 D21 0.11514 0.00012 0.00138 0.00186 0.00326 0.11841 D22 2.25260 -0.00019 -0.00376 -0.00070 -0.00443 2.24817 D23 0.00406 0.00003 0.00036 -0.00077 -0.00040 0.00366 D24 -3.13804 0.00001 0.00065 -0.00082 -0.00017 -3.13821 D25 -3.13790 0.00004 -0.00220 -0.00124 -0.00342 -3.14131 D26 0.00319 0.00002 -0.00191 -0.00129 -0.00318 0.00000 D27 -2.56632 -0.00006 -0.00524 -0.00316 -0.00844 -2.57476 D28 -0.56927 -0.00009 -0.00485 -0.00247 -0.00735 -0.57661 D29 1.56888 -0.00011 -0.00666 -0.00281 -0.00947 1.55941 D30 0.57564 -0.00006 -0.00265 -0.00268 -0.00534 0.57030 D31 2.57270 -0.00010 -0.00225 -0.00199 -0.00425 2.56844 D32 -1.57234 -0.00012 -0.00406 -0.00233 -0.00638 -1.57872 D33 0.00625 0.00000 -0.00043 -0.00006 -0.00048 0.00576 D34 -3.13808 0.00000 -0.00013 0.00002 -0.00011 -3.13819 D35 -3.13484 0.00002 -0.00072 -0.00001 -0.00071 -3.13555 D36 0.00402 0.00001 -0.00042 0.00007 -0.00034 0.00368 D37 -1.67852 0.00002 -0.00300 -0.00562 -0.00862 -1.68714 D38 0.29838 -0.00027 -0.00587 -0.00497 -0.01083 0.28755 D39 0.46757 -0.00003 -0.00149 -0.00478 -0.00627 0.46130 D40 2.44447 -0.00032 -0.00437 -0.00414 -0.00848 2.43599 D41 2.43862 0.00025 0.00145 -0.00391 -0.00247 2.43615 D42 -1.86767 -0.00003 -0.00142 -0.00327 -0.00468 -1.87235 D43 1.10387 0.00002 -0.00018 -0.00206 -0.00223 1.10163 D44 -3.07569 0.00006 0.00154 -0.00157 -0.00002 -3.07571 D45 -1.05812 0.00009 0.00288 -0.00221 0.00066 -1.05746 D46 -0.92284 0.00026 0.00495 0.00566 0.01059 -0.91225 D47 0.99923 0.00041 0.00768 0.00592 0.01357 1.01281 Item Value Threshold Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.033958 0.001800 NO RMS Displacement 0.005817 0.001200 NO Predicted change in Energy=-1.390762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620277 -2.421873 -1.660369 2 6 0 -1.952693 -2.369066 -0.438576 3 6 0 -1.483960 -1.143412 0.077250 4 6 0 -1.712501 0.033616 -0.654416 5 6 0 -2.385862 -0.028463 -1.886096 6 6 0 -2.835567 -1.247185 -2.391199 7 1 0 0.181438 -1.776226 1.248631 8 1 0 -2.972743 -3.376581 -2.047815 9 1 0 -1.785820 -3.287949 0.121335 10 6 0 -0.754487 -1.186387 1.375419 11 6 0 -1.254338 1.380641 -0.167447 12 1 0 -2.559064 0.885936 -2.453249 13 1 0 -3.353299 -1.285625 -3.347518 14 1 0 -1.935301 2.200820 -0.476236 15 16 0 -0.301996 0.421972 2.118780 16 8 0 1.087920 0.654569 1.711686 17 8 0 -1.299982 1.462047 1.258916 18 1 0 -0.225396 1.611981 -0.514776 19 1 0 -1.352767 -1.732462 2.131905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393283 0.000000 3 C 2.438238 1.409970 0.000000 4 C 2.804538 2.424286 1.404621 0.000000 5 C 2.415433 2.785924 2.431310 1.405100 0.000000 6 C 1.400127 2.418847 2.816177 2.432724 1.393789 7 H 4.090079 2.784356 2.132167 3.237919 4.412733 8 H 1.088951 2.155282 3.423364 3.893484 3.403010 9 H 2.149622 1.088895 2.166127 3.411739 3.874801 10 C 3.771420 2.474874 1.489705 2.554688 3.826180 11 C 4.307403 3.823809 2.546261 1.503837 2.493928 12 H 3.402060 3.875775 3.417240 2.163081 1.089856 13 H 2.162141 3.405508 3.904317 3.418394 2.156883 14 H 4.820856 4.570074 3.419640 2.185900 2.675894 15 S 5.267244 4.129741 2.831132 3.135436 4.537006 16 O 5.880985 4.797012 3.538175 3.718384 5.047547 17 O 5.034903 4.240865 2.866810 2.423102 3.645800 18 H 4.829060 4.340287 3.086530 2.173066 3.039603 19 H 4.057489 2.715244 2.141448 3.318437 4.485001 6 7 8 9 10 6 C 0.000000 7 H 4.757159 0.000000 8 H 2.161263 4.834930 0.000000 9 H 3.402868 2.725107 2.474238 0.000000 10 C 4.303719 1.113526 4.629918 2.655737 0.000000 11 C 3.788248 3.746002 5.396283 4.707611 3.036432 12 H 2.151862 5.319903 4.301693 4.964646 4.712719 13 H 1.088150 5.818903 2.491214 4.301074 5.391642 14 H 4.045528 4.824172 5.886726 5.523225 4.036845 15 S 5.435529 2.413077 6.238783 4.467106 1.828703 16 O 5.986993 2.635317 6.846387 5.131379 2.626150 17 O 4.798052 3.561056 6.094664 4.908421 2.706537 18 H 4.302184 3.841231 5.897786 5.181590 3.418134 19 H 4.784628 1.770839 4.774674 2.578657 1.108335 11 12 13 14 15 11 C 0.000000 12 H 2.678047 0.000000 13 H 4.650534 2.479154 0.000000 14 H 1.109844 2.454909 4.733949 0.000000 15 S 2.655718 5.119871 6.488972 3.544869 0.000000 16 O 3.089416 5.540822 7.006021 4.039524 1.466865 17 O 1.429413 3.961990 5.743261 1.990017 1.678422 18 H 1.110350 3.119428 5.119016 1.808864 2.890952 19 H 3.871449 5.416161 5.850288 4.755255 2.397056 16 17 18 19 16 O 0.000000 17 O 2.561074 0.000000 18 H 2.756550 2.079230 0.000000 19 H 3.439688 3.312067 4.411483 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 -3.025937 -0.864825 -0.020071 2 6 0 -1.767390 -1.454586 0.077289 3 6 0 -0.596785 -0.668927 0.056387 4 6 0 -0.716770 0.726484 -0.050350 5 6 0 -1.989691 1.313229 -0.148882 6 6 0 -3.139622 0.525714 -0.137685 7 1 0 0.822824 -2.030529 -0.766347 8 1 0 -3.920817 -1.485168 -0.006736 9 1 0 -1.687863 -2.537084 0.164276 10 6 0 0.705895 -1.387299 0.135054 11 6 0 0.482200 1.634051 -0.068230 12 1 0 -2.079772 2.395954 -0.234782 13 1 0 -4.120957 0.989016 -0.217696 14 1 0 0.280226 2.618041 0.403707 15 16 0 2.207916 -0.354296 0.279935 16 8 0 2.722567 -0.232691 -1.088290 17 8 0 1.540385 1.115155 0.740605 18 1 0 0.856277 1.795946 -1.101057 19 1 0 0.708411 -2.080196 1.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3141086 0.7016204 0.5807046 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 341.7724161170 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000233 0.000306 -0.000108 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779414067067E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9977 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 0.000064433 0.000031918 0.000107422 2 6 -0.000168217 -0.000137646 -0.000105499 3 6 -0.000154099 0.000088610 -0.000290473 4 6 0.000192869 0.000354572 0.000067076 5 6 -0.000175633 -0.000191864 -0.000106806 6 6 0.000071907 0.000125857 0.000096047 7 1 -0.000052059 0.000166048 -0.000099327 8 1 -0.000015532 0.000007484 -0.000024876 9 1 0.000007128 0.000023193 0.000003109 10 6 0.000522130 -0.000180453 0.000061107 11 6 -0.000181741 -0.000467453 -0.000112958 12 1 0.000007286 -0.000002946 0.000026890 13 1 -0.000011664 -0.000027786 -0.000021040 14 1 0.000046139 0.000024575 -0.000053073 15 16 0.000229400 -0.000492207 0.000527152 16 8 0.000161622 0.000001755 0.000038074 17 8 -0.000470878 0.000654777 -0.000315925 18 1 0.000065998 0.000014602 0.000045291 19 1 -0.000139089 0.000006964 0.000157809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654777 RMS 0.000209087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000792587 RMS 0.000107237 Search for a local minimum. Step number 18 out of a maximum of 111 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 13 14 15 16 17 18 DE= -2.07D-05 DEPred=-1.39D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 3.7540D+00 1.0688D-01 Trust test= 1.49D+00 RLast= 3.56D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00404 0.00640 0.01813 0.01991 0.02082 Eigenvalues --- 0.02123 0.02153 0.02205 0.02284 0.02522 Eigenvalues --- 0.02849 0.04397 0.05085 0.06486 0.06925 Eigenvalues --- 0.08581 0.10236 0.11380 0.11605 0.12242 Eigenvalues --- 0.13668 0.15864 0.15999 0.16005 0.16129 Eigenvalues --- 0.17948 0.19980 0.21258 0.22010 0.23298 Eigenvalues --- 0.23869 0.24868 0.30742 0.33563 0.33674 Eigenvalues --- 0.33685 0.33770 0.35775 0.37163 0.37750 Eigenvalues --- 0.38510 0.39966 0.40399 0.42655 0.43129 Eigenvalues --- 0.47866 0.48479 0.52323 0.55457 0.70688 Eigenvalues --- 0.84382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.99723735D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49178 -0.61989 0.06852 0.14758 -0.08800 Iteration 1 RMS(Cart)= 0.00399371 RMS(Int)= 0.00001225 Iteration 2 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 -0.00012 0.00003 -0.00021 -0.00017 2.63275 R2 2.64586 -0.00003 0.00024 -0.00019 0.00006 2.64591 R3 2.05782 0.00001 -0.00017 0.00003 -0.00014 2.05768 R4 2.66446 0.00012 -0.00009 -0.00014 -0.00023 2.66422 R5 2.05771 -0.00002 0.00003 -0.00006 -0.00003 2.05768 R6 2.65435 0.00000 -0.00007 -0.00031 -0.00040 2.65395 R7 2.81513 0.00035 -0.00002 0.00038 0.00036 2.81549 R8 2.65525 0.00009 0.00010 -0.00013 -0.00003 2.65522 R9 2.84184 -0.00026 -0.00066 -0.00033 -0.00100 2.84084 R10 2.63388 -0.00014 0.00010 -0.00024 -0.00014 2.63374 R11 2.05953 -0.00002 -0.00017 0.00000 -0.00016 2.05937 R12 2.05631 0.00003 -0.00016 0.00006 -0.00009 2.05621 R13 2.10426 -0.00012 -0.00082 -0.00021 -0.00103 2.10323 R14 3.45575 0.00003 0.00006 0.00061 0.00067 3.45642 R15 2.09445 0.00018 -0.00030 0.00046 0.00015 2.09460 R16 2.09730 0.00000 -0.00036 0.00005 -0.00030 2.09700 R17 2.70120 0.00014 -0.00053 0.00015 -0.00038 2.70082 R18 2.09826 0.00005 0.00033 0.00009 0.00042 2.09868 R19 2.77197 0.00014 -0.00056 0.00035 -0.00021 2.77176 R20 3.17176 0.00079 0.00000 0.00101 0.00102 3.17278 A1 2.09394 0.00001 -0.00004 0.00002 -0.00002 2.09392 A2 2.09477 0.00002 0.00009 0.00010 0.00018 2.09495 A3 2.09448 -0.00004 -0.00004 -0.00012 -0.00016 2.09432 A4 2.10953 -0.00002 -0.00013 -0.00011 -0.00024 2.10928 A5 2.08559 0.00003 0.00026 0.00011 0.00038 2.08597 A6 2.08805 -0.00001 -0.00014 0.00000 -0.00013 2.08791 A7 2.07575 0.00001 0.00025 0.00013 0.00038 2.07613 A8 2.04487 -0.00002 0.00003 0.00009 0.00014 2.04501 A9 2.16250 0.00001 -0.00026 -0.00022 -0.00051 2.16199 A10 2.09158 -0.00008 -0.00001 -0.00006 -0.00007 2.09151 A11 2.13216 0.00001 0.00011 -0.00071 -0.00063 2.13153 A12 2.05944 0.00007 -0.00011 0.00077 0.00070 2.06014 A13 2.10705 0.00003 -0.00016 -0.00001 -0.00018 2.10687 A14 2.08893 -0.00004 0.00012 -0.00010 0.00003 2.08895 A15 2.08721 0.00001 0.00004 0.00011 0.00015 2.08736 A16 2.08844 0.00004 0.00012 0.00003 0.00014 2.08858 A17 2.09700 -0.00005 -0.00013 -0.00011 -0.00024 2.09676 A18 2.09774 0.00001 0.00002 0.00008 0.00010 2.09784 A19 1.90459 -0.00002 -0.00038 0.00000 -0.00038 1.90422 A20 2.03759 0.00008 0.00035 0.00025 0.00058 2.03817 A21 1.92269 -0.00003 -0.00059 -0.00038 -0.00097 1.92172 A22 1.87988 -0.00002 0.00117 0.00028 0.00145 1.88134 A23 1.84464 0.00010 0.00152 0.00072 0.00225 1.84689 A24 1.86445 -0.00010 -0.00192 -0.00080 -0.00271 1.86174 A25 1.96592 -0.00002 0.00053 0.00033 0.00087 1.96679 A26 1.94380 0.00011 0.00022 -0.00076 -0.00057 1.94322 A27 1.94728 0.00001 -0.00043 0.00013 -0.00030 1.94698 A28 1.78847 -0.00006 -0.00016 0.00026 0.00012 1.78858 A29 1.90454 -0.00001 0.00020 -0.00024 -0.00005 1.90449 A30 1.90696 -0.00004 -0.00035 0.00029 -0.00005 1.90691 A31 1.83496 0.00000 0.00105 -0.00037 0.00068 1.83564 A32 1.76158 -0.00015 0.00054 -0.00054 0.00000 1.76159 A33 1.89966 0.00005 -0.00058 0.00003 -0.00056 1.89910 A34 2.04534 -0.00007 0.00082 -0.00132 -0.00052 2.04482 D1 -0.00238 0.00000 -0.00011 -0.00004 -0.00014 -0.00252 D2 -3.13716 0.00001 -0.00017 -0.00011 -0.00028 -3.13744 D3 3.13706 0.00000 0.00001 0.00003 0.00004 3.13710 D4 0.00228 0.00001 -0.00005 -0.00004 -0.00010 0.00218 D5 -0.00640 -0.00001 0.00022 0.00028 0.00050 -0.00590 D6 3.13755 0.00000 0.00011 0.00026 0.00038 3.13793 D7 3.13735 -0.00001 0.00010 0.00021 0.00031 3.13767 D8 -0.00188 0.00000 0.00000 0.00020 0.00019 -0.00169 D9 0.01168 0.00002 -0.00014 -0.00053 -0.00066 0.01102 D10 -3.11821 0.00002 -0.00085 -0.00059 -0.00144 -3.11965 D11 -3.13673 0.00001 -0.00007 -0.00045 -0.00052 -3.13725 D12 0.01656 0.00001 -0.00078 -0.00052 -0.00130 0.01526 D13 -0.01223 -0.00002 0.00027 0.00084 0.00111 -0.01112 D14 3.13289 -0.00004 0.00110 0.00129 0.00238 3.13527 D15 3.11682 -0.00002 0.00103 0.00092 0.00195 3.11877 D16 -0.02125 -0.00004 0.00186 0.00136 0.00322 -0.01803 D17 1.11202 0.00005 0.00075 0.00192 0.00267 1.11469 D18 -3.03553 0.00006 0.00226 0.00247 0.00473 -3.03080 D19 -0.90576 -0.00004 -0.00054 0.00126 0.00072 -0.90504 D20 -2.01723 0.00005 0.00000 0.00184 0.00184 -2.01539 D21 0.11841 0.00007 0.00152 0.00239 0.00390 0.12231 D22 2.24817 -0.00004 -0.00129 0.00119 -0.00010 2.24807 D23 0.00366 0.00001 -0.00015 -0.00062 -0.00077 0.00289 D24 -3.13821 0.00000 -0.00009 -0.00052 -0.00061 -3.13882 D25 -3.14131 0.00003 -0.00094 -0.00105 -0.00199 3.13988 D26 0.00000 0.00001 -0.00088 -0.00095 -0.00183 -0.00183 D27 -2.57476 -0.00007 -0.00262 -0.00497 -0.00759 -2.58235 D28 -0.57661 -0.00008 -0.00235 -0.00492 -0.00727 -0.58388 D29 1.55941 -0.00005 -0.00295 -0.00500 -0.00795 1.55146 D30 0.57030 -0.00009 -0.00181 -0.00454 -0.00634 0.56396 D31 2.56844 -0.00010 -0.00154 -0.00449 -0.00602 2.56242 D32 -1.57872 -0.00006 -0.00213 -0.00456 -0.00670 -1.58542 D33 0.00576 0.00000 -0.00009 0.00005 -0.00004 0.00572 D34 -3.13819 0.00000 0.00001 0.00006 0.00008 -3.13811 D35 -3.13555 0.00002 -0.00015 -0.00005 -0.00021 -3.13576 D36 0.00368 0.00001 -0.00005 -0.00004 -0.00009 0.00360 D37 -1.68714 -0.00008 -0.00366 -0.00213 -0.00578 -1.69292 D38 0.28755 -0.00008 -0.00374 -0.00242 -0.00617 0.28138 D39 0.46130 -0.00007 -0.00296 -0.00173 -0.00469 0.45661 D40 2.43599 -0.00007 -0.00305 -0.00202 -0.00507 2.43092 D41 2.43615 -0.00001 -0.00157 -0.00115 -0.00273 2.43343 D42 -1.87235 -0.00002 -0.00166 -0.00145 -0.00311 -1.87546 D43 1.10163 0.00003 -0.00072 0.00427 0.00355 1.10518 D44 -3.07571 0.00003 -0.00007 0.00445 0.00436 -3.07135 D45 -1.05746 -0.00003 -0.00008 0.00443 0.00435 -1.05311 D46 -0.91225 0.00012 0.00351 -0.00037 0.00315 -0.90911 D47 1.01281 0.00007 0.00471 -0.00100 0.00371 1.01652 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.019025 0.001800 NO RMS Displacement 0.003994 0.001200 NO Predicted change in Energy=-3.339114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620942 -2.422065 -1.660423 2 6 0 -1.951515 -2.369471 -0.439732 3 6 0 -1.482973 -1.143722 0.075704 4 6 0 -1.712636 0.033366 -0.655108 5 6 0 -2.388362 -0.028348 -1.885492 6 6 0 -2.838325 -1.247061 -2.390185 7 1 0 0.183988 -1.773094 1.245759 8 1 0 -2.973452 -3.376641 -2.047952 9 1 0 -1.783061 -3.288300 0.119761 10 6 0 -0.752912 -1.186108 1.373778 11 6 0 -1.251654 1.379088 -0.168827 12 1 0 -2.562998 0.886179 -2.451832 13 1 0 -3.357846 -1.285526 -3.345476 14 1 0 -1.927765 2.201713 -0.481174 15 16 0 -0.306880 0.422530 2.121299 16 8 0 1.084460 0.658957 1.721754 17 8 0 -1.302434 1.462190 1.257066 18 1 0 -0.220175 1.605697 -0.512448 19 1 0 -1.351215 -1.733030 2.129753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393193 0.000000 3 C 2.437883 1.409846 0.000000 4 C 2.804429 2.424268 1.404410 0.000000 5 C 2.415498 2.786021 2.431066 1.405084 0.000000 6 C 1.400157 2.418781 2.815718 2.432521 1.393715 7 H 4.090806 2.785124 2.131642 3.236322 4.412013 8 H 1.088879 2.155255 3.423065 3.893305 3.402909 9 H 2.149759 1.088878 2.165920 3.411576 3.874883 10 C 3.771406 2.475038 1.489893 2.554324 3.825957 11 C 4.306806 3.822942 2.545167 1.503310 2.493978 12 H 3.402082 3.875786 3.416927 2.163012 1.089770 13 H 2.161979 3.405298 3.903810 3.418226 2.156837 14 H 4.821872 4.571434 3.420510 2.185924 2.675338 15 S 5.267640 4.130251 2.832102 3.136246 4.537647 16 O 5.887430 4.802139 3.542717 3.723518 5.054217 17 O 5.033651 4.240525 2.866878 2.422027 3.643709 18 H 4.827463 4.336449 3.082188 2.172560 3.042432 19 H 4.056157 2.714345 2.140972 3.317564 4.483727 6 7 8 9 10 6 C 0.000000 7 H 4.757223 0.000000 8 H 2.161132 4.836252 0.000000 9 H 3.402950 2.726353 2.474635 0.000000 10 C 4.303496 1.112979 4.630062 2.655744 0.000000 11 C 3.787957 3.741440 5.395615 4.706399 3.034568 12 H 2.151818 5.318820 4.301538 4.964642 4.712333 13 H 1.088101 5.819085 2.490801 4.301037 5.391375 14 H 4.045675 4.820881 5.887809 5.524700 4.037135 15 S 5.435921 2.414185 6.239148 4.467161 1.829058 16 O 5.994096 2.636720 6.852984 5.135163 2.627031 17 O 4.795982 3.560427 6.093417 4.908322 2.707228 18 H 4.303352 3.830257 5.895931 5.176245 3.411134 19 H 4.783043 1.771976 4.773503 2.577872 1.108417 11 12 13 14 15 11 C 0.000000 12 H 2.678562 0.000000 13 H 4.650518 2.479251 0.000000 14 H 1.109684 2.453088 4.733940 0.000000 15 S 2.655612 5.120407 6.489336 3.544803 0.000000 16 O 3.090358 5.547468 7.013695 4.038130 1.466752 17 O 1.429214 3.959385 5.740910 1.989827 1.678964 18 H 1.110574 3.125338 5.121543 1.808888 2.888603 19 H 3.870227 5.414757 5.848500 4.757264 2.395235 16 17 18 19 16 O 0.000000 17 O 2.560934 0.000000 18 H 2.755004 2.079196 0.000000 19 H 3.438107 3.312612 4.405403 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 -3.026462 -0.865181 -0.019299 2 6 0 -1.767802 -1.454937 0.075300 3 6 0 -0.597583 -0.668945 0.053596 4 6 0 -0.717609 0.726346 -0.051878 5 6 0 -1.990699 1.313235 -0.147085 6 6 0 -3.140414 0.525552 -0.134702 7 1 0 0.823014 -2.027278 -0.771468 8 1 0 -3.921330 -1.485402 -0.005377 9 1 0 -1.687655 -2.537487 0.160856 10 6 0 0.705668 -1.386791 0.131156 11 6 0 0.481651 1.632577 -0.073393 12 1 0 -2.080951 2.395979 -0.231447 13 1 0 -4.121982 0.988675 -0.212189 14 1 0 0.280859 2.619402 0.392715 15 16 0 2.207610 -0.354007 0.282737 16 8 0 2.729490 -0.232616 -1.082644 17 8 0 1.538114 1.116501 0.739137 18 1 0 0.857021 1.788105 -1.106971 19 1 0 0.707921 -2.080092 0.995977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3168454 0.7011932 0.5803081 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 341.7650377800 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000129 0.000194 -0.000083 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) = -0.779472615508E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9977 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 0.000036324 0.000035720 0.000062086 2 6 -0.000181431 -0.000206339 -0.000068145 3 6 -0.000064617 0.000091977 -0.000023934 4 6 0.000144164 0.000215248 -0.000168360 5 6 -0.000167566 -0.000187340 -0.000121905 6 6 0.000044683 0.000080819 0.000063283 7 1 0.000114937 0.000088326 -0.000013573 8 1 -0.000020733 -0.000034837 -0.000030647 9 1 -0.000004276 -0.000002661 -0.000010741 10 6 0.000215390 0.000049083 0.000067960 11 6 0.000036588 -0.000199314 -0.000117403 12 1 -0.000001685 0.000032817 0.000001462 13 1 -0.000028781 -0.000015265 -0.000051539 14 1 -0.000001638 0.000068578 -0.000096330 15 16 0.000107146 -0.000411450 0.000369269 16 8 0.000200872 -0.000044491 0.000008011 17 8 -0.000380821 0.000553249 -0.000034232 18 1 -0.000006491 0.000048054 0.000028237 19 1 -0.000042065 -0.000162171 0.000136502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553249 RMS 0.000150930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656634 RMS 0.000099157 Search for a local minimum. Step number 19 out of a maximum of 111 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 13 14 15 16 17 18 19 DE= -5.85D-06 DEPred=-3.34D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 3.7540D+00 7.4283D-02 Trust test= 1.75D+00 RLast= 2.48D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00350 0.00476 0.01394 0.01988 0.02063 Eigenvalues --- 0.02123 0.02153 0.02202 0.02275 0.02494 Eigenvalues --- 0.02560 0.04801 0.05024 0.06624 0.07022 Eigenvalues --- 0.08544 0.10247 0.11567 0.11999 0.12730 Eigenvalues --- 0.13761 0.15807 0.16000 0.16022 0.16129 Eigenvalues --- 0.18074 0.20393 0.20964 0.22019 0.23178 Eigenvalues --- 0.24021 0.24919 0.31076 0.33663 0.33683 Eigenvalues --- 0.33742 0.33877 0.36193 0.37275 0.37741 Eigenvalues --- 0.38549 0.39931 0.40394 0.42948 0.43443 Eigenvalues --- 0.47729 0.48481 0.52099 0.53650 0.71909 Eigenvalues --- 0.80720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.80224727D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10228 -1.05064 -0.17546 0.13577 -0.01195 Iteration 1 RMS(Cart)= 0.00661264 RMS(Int)= 0.00002480 Iteration 2 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 -0.00003 -0.00025 0.00009 -0.00016 2.63259 R2 2.64591 0.00001 0.00007 0.00027 0.00034 2.64625 R3 2.05768 0.00005 -0.00012 0.00012 0.00000 2.05769 R4 2.66422 0.00025 -0.00020 0.00033 0.00013 2.66435 R5 2.05768 0.00000 -0.00006 0.00003 -0.00003 2.05765 R6 2.65395 0.00020 -0.00047 0.00045 -0.00002 2.65393 R7 2.81549 0.00032 0.00049 0.00022 0.00071 2.81620 R8 2.65522 0.00017 0.00003 0.00026 0.00028 2.65551 R9 2.84084 0.00006 -0.00113 -0.00004 -0.00117 2.83967 R10 2.63374 -0.00006 -0.00024 0.00008 -0.00016 2.63358 R11 2.05937 0.00003 -0.00018 0.00011 -0.00007 2.05929 R12 2.05621 0.00006 -0.00005 0.00012 0.00007 2.05629 R13 2.10323 0.00005 -0.00106 0.00001 -0.00105 2.10218 R14 3.45642 -0.00001 0.00094 -0.00050 0.00044 3.45686 R15 2.09460 0.00020 0.00033 0.00029 0.00062 2.09522 R16 2.09700 0.00008 -0.00024 0.00010 -0.00014 2.09686 R17 2.70082 0.00031 -0.00016 0.00030 0.00014 2.70096 R18 2.09868 0.00000 0.00044 0.00001 0.00045 2.09913 R19 2.77176 0.00018 -0.00011 -0.00004 -0.00014 2.77161 R20 3.17278 0.00066 0.00157 0.00049 0.00207 3.17485 A1 2.09392 0.00004 -0.00002 0.00005 0.00003 2.09395 A2 2.09495 0.00000 0.00026 -0.00006 0.00020 2.09515 A3 2.09432 -0.00003 -0.00024 0.00001 -0.00023 2.09409 A4 2.10928 0.00000 -0.00029 -0.00008 -0.00037 2.10891 A5 2.08597 -0.00001 0.00048 -0.00002 0.00046 2.08642 A6 2.08791 0.00001 -0.00019 0.00010 -0.00008 2.08783 A7 2.07613 -0.00005 0.00045 0.00008 0.00053 2.07666 A8 2.04501 -0.00001 0.00010 -0.00003 0.00008 2.04509 A9 2.16199 0.00006 -0.00055 -0.00004 -0.00061 2.16138 A10 2.09151 -0.00007 -0.00014 -0.00014 -0.00028 2.09123 A11 2.13153 -0.00005 -0.00065 -0.00017 -0.00084 2.13069 A12 2.06014 0.00011 0.00079 0.00031 0.00111 2.06125 A13 2.10687 0.00005 -0.00016 0.00005 -0.00011 2.10676 A14 2.08895 -0.00004 -0.00006 -0.00009 -0.00015 2.08880 A15 2.08736 -0.00001 0.00022 0.00004 0.00026 2.08762 A16 2.08858 0.00004 0.00017 0.00005 0.00022 2.08880 A17 2.09676 -0.00003 -0.00032 0.00000 -0.00032 2.09644 A18 2.09784 0.00000 0.00016 -0.00006 0.00010 2.09794 A19 1.90422 0.00005 -0.00066 0.00024 -0.00041 1.90381 A20 2.03817 0.00003 0.00086 0.00004 0.00088 2.03906 A21 1.92172 -0.00001 -0.00107 0.00011 -0.00096 1.92076 A22 1.88134 -0.00008 0.00154 -0.00014 0.00141 1.88274 A23 1.84689 0.00001 0.00253 -0.00002 0.00251 1.84940 A24 1.86174 -0.00001 -0.00297 -0.00026 -0.00321 1.85853 A25 1.96679 -0.00001 0.00059 0.00024 0.00083 1.96762 A26 1.94322 0.00005 -0.00013 0.00016 0.00002 1.94325 A27 1.94698 0.00002 -0.00023 0.00025 0.00002 1.94700 A28 1.78858 0.00000 0.00001 0.00010 0.00012 1.78870 A29 1.90449 -0.00004 -0.00012 -0.00048 -0.00061 1.90388 A30 1.90691 -0.00002 -0.00011 -0.00031 -0.00041 1.90650 A31 1.83564 -0.00008 0.00035 0.00007 0.00043 1.83607 A32 1.76159 -0.00001 -0.00015 0.00152 0.00134 1.76292 A33 1.89910 0.00006 -0.00061 0.00012 -0.00049 1.89862 A34 2.04482 -0.00008 -0.00026 0.00044 0.00016 2.04498 D1 -0.00252 0.00000 -0.00006 -0.00008 -0.00014 -0.00266 D2 -3.13744 0.00000 -0.00017 -0.00026 -0.00043 -3.13787 D3 3.13710 0.00000 0.00010 0.00003 0.00012 3.13723 D4 0.00218 0.00000 -0.00001 -0.00015 -0.00017 0.00201 D5 -0.00590 0.00000 0.00031 0.00052 0.00083 -0.00507 D6 3.13793 0.00000 0.00019 0.00042 0.00061 3.13854 D7 3.13767 0.00000 0.00015 0.00041 0.00056 3.13823 D8 -0.00169 0.00000 0.00003 0.00031 0.00034 -0.00135 D9 0.01102 0.00000 -0.00048 -0.00080 -0.00128 0.00974 D10 -3.11965 0.00001 -0.00083 -0.00093 -0.00176 -3.12141 D11 -3.13725 0.00000 -0.00037 -0.00062 -0.00099 -3.13824 D12 0.01526 0.00000 -0.00072 -0.00075 -0.00147 0.01379 D13 -0.01112 0.00000 0.00077 0.00125 0.00202 -0.00910 D14 3.13527 -0.00002 0.00174 0.00128 0.00302 3.13828 D15 3.11877 -0.00001 0.00115 0.00139 0.00254 3.12130 D16 -0.01803 -0.00003 0.00212 0.00142 0.00354 -0.01449 D17 1.11469 0.00008 0.00311 0.00352 0.00663 1.12132 D18 -3.03080 0.00004 0.00527 0.00356 0.00883 -3.02197 D19 -0.90504 0.00005 0.00104 0.00334 0.00438 -0.90065 D20 -2.01539 0.00009 0.00273 0.00338 0.00612 -2.00928 D21 0.12231 0.00005 0.00488 0.00343 0.00831 0.13062 D22 2.24807 0.00006 0.00066 0.00321 0.00387 2.25194 D23 0.00289 0.00000 -0.00053 -0.00083 -0.00136 0.00152 D24 -3.13882 -0.00001 -0.00044 -0.00078 -0.00122 -3.14004 D25 3.13988 0.00002 -0.00147 -0.00087 -0.00233 3.13755 D26 -0.00183 0.00001 -0.00138 -0.00081 -0.00218 -0.00401 D27 -2.58235 -0.00006 -0.00666 -0.00346 -0.01012 -2.59247 D28 -0.58388 -0.00004 -0.00637 -0.00308 -0.00945 -0.59333 D29 1.55146 -0.00002 -0.00676 -0.00319 -0.00996 1.54150 D30 0.56396 -0.00008 -0.00570 -0.00343 -0.00913 0.55482 D31 2.56242 -0.00006 -0.00541 -0.00305 -0.00846 2.55396 D32 -1.58542 -0.00004 -0.00580 -0.00316 -0.00897 -1.59439 D33 0.00572 0.00000 -0.00001 -0.00006 -0.00007 0.00565 D34 -3.13811 0.00000 0.00011 0.00004 0.00014 -3.13797 D35 -3.13576 0.00001 -0.00010 -0.00012 -0.00022 -3.13598 D36 0.00360 0.00001 0.00002 -0.00002 -0.00001 0.00359 D37 -1.69292 -0.00007 -0.00632 -0.00638 -0.01270 -1.70562 D38 0.28138 -0.00004 -0.00692 -0.00565 -0.01258 0.26880 D39 0.45661 -0.00004 -0.00533 -0.00614 -0.01146 0.44515 D40 2.43092 -0.00001 -0.00593 -0.00541 -0.01135 2.41957 D41 2.43343 -0.00007 -0.00312 -0.00635 -0.00947 2.42396 D42 -1.87546 -0.00004 -0.00373 -0.00562 -0.00935 -1.88481 D43 1.10518 -0.00002 0.00280 -0.00103 0.00176 1.10694 D44 -3.07135 -0.00001 0.00343 -0.00061 0.00281 -3.06854 D45 -1.05311 -0.00007 0.00325 -0.00124 0.00201 -1.05110 D46 -0.90911 0.00007 0.00401 0.00482 0.00884 -0.90027 D47 1.01652 0.00000 0.00413 0.00560 0.00973 1.02625 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.037998 0.001800 NO RMS Displacement 0.006613 0.001200 NO Predicted change in Energy=-4.704981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.622600 -2.422493 -1.660260 2 6 0 -1.950319 -2.370135 -0.441227 3 6 0 -1.481620 -1.144038 0.073420 4 6 0 -1.712445 0.033223 -0.656729 5 6 0 -2.391973 -0.028336 -1.885197 6 6 0 -2.842811 -1.247065 -2.388834 7 1 0 0.189639 -1.766380 1.240390 8 1 0 -2.975513 -3.376986 -2.047634 9 1 0 -1.779847 -3.288864 0.117784 10 6 0 -0.750153 -1.185707 1.371155 11 6 0 -1.247477 1.377307 -0.171631 12 1 0 -2.568571 0.886367 -2.450570 13 1 0 -3.365156 -1.285650 -3.342624 14 1 0 -1.917159 2.203067 -0.489257 15 16 0 -0.315744 0.422928 2.126061 16 8 0 1.079066 0.663825 1.741862 17 8 0 -1.304621 1.464082 1.253874 18 1 0 -0.212882 1.597967 -0.510498 19 1 0 -1.346513 -1.736757 2.126144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393106 0.000000 3 C 2.437607 1.409912 0.000000 4 C 2.804639 2.424697 1.404401 0.000000 5 C 2.415735 2.786419 2.430990 1.405234 0.000000 6 C 1.400337 2.418884 2.815342 2.432500 1.393631 7 H 4.093036 2.787790 2.131252 3.233505 4.410761 8 H 1.088881 2.155299 3.422958 3.893518 3.402993 9 H 2.149947 1.088860 2.165914 3.411843 3.875264 10 C 3.771628 2.475479 1.490268 2.554234 3.826083 11 C 4.306445 3.822302 2.544023 1.502690 2.494396 12 H 3.402361 3.876145 3.416801 2.163024 1.089731 13 H 2.161978 3.405286 3.903475 3.418320 2.156854 14 H 4.823349 4.573574 3.421901 2.185904 2.674557 15 S 5.268229 4.130860 2.833370 3.137924 4.539225 16 O 5.899332 4.811233 3.550940 3.734090 5.067816 17 O 5.033360 4.241640 2.868291 2.421587 3.641897 18 H 4.826260 4.332356 3.077214 2.172209 3.046817 19 H 4.054071 2.712405 2.140852 3.318301 4.483586 6 7 8 9 10 6 C 0.000000 7 H 4.757805 0.000000 8 H 2.161154 4.839766 0.000000 9 H 3.403229 2.730765 2.475160 0.000000 10 C 4.303546 1.112425 4.630556 2.656026 0.000000 11 C 3.787930 3.733882 5.395257 4.705351 3.032584 12 H 2.151872 5.316763 4.301643 4.964985 4.712295 13 H 1.088140 5.819939 2.490483 4.301220 5.391470 14 H 4.045817 4.815265 5.889451 5.527083 4.038171 15 S 5.436840 2.415138 6.239667 4.467009 1.829290 16 O 6.007934 2.635991 6.864986 5.141474 2.627591 17 O 4.794338 3.559337 6.093256 4.909891 2.709719 18 H 4.305680 3.813982 5.894494 5.170225 3.402663 19 H 4.781604 1.773472 4.771206 2.574941 1.108743 11 12 13 14 15 11 C 0.000000 12 H 2.679529 0.000000 13 H 4.650925 2.479509 0.000000 14 H 1.109612 2.450467 4.733872 0.000000 15 S 2.656757 5.122066 6.490353 3.545887 0.000000 16 O 3.095693 5.561589 7.028767 4.040362 1.466675 17 O 1.429287 3.956543 5.738870 1.989926 1.680057 18 H 1.110813 3.133612 5.125721 1.808634 2.888381 19 H 3.871302 5.414842 5.846866 4.763210 2.393058 16 17 18 19 16 O 0.000000 17 O 2.561349 0.000000 18 H 2.759507 2.079141 0.000000 19 H 3.434225 3.317828 4.399703 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 -3.027396 -0.866564 -0.017412 2 6 0 -1.768291 -1.455872 0.072681 3 6 0 -0.598735 -0.668827 0.049189 4 6 0 -0.719422 0.726497 -0.054971 5 6 0 -1.993284 1.312926 -0.144729 6 6 0 -3.142365 0.524512 -0.129805 7 1 0 0.824646 -2.019961 -0.781869 8 1 0 -3.922067 -1.487040 -0.002094 9 1 0 -1.686931 -2.538461 0.156328 10 6 0 0.705655 -1.385650 0.124210 11 6 0 0.479889 1.631486 -0.081906 12 1 0 -2.084241 2.395739 -0.226937 13 1 0 -4.124574 0.987037 -0.203187 14 1 0 0.280001 2.622104 0.376309 15 16 0 2.206868 -0.353242 0.287898 16 8 0 2.742367 -0.234915 -1.072387 17 8 0 1.535507 1.120500 0.735055 18 1 0 0.856542 1.779186 -1.116422 19 1 0 0.707438 -2.082467 0.986621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3202914 0.7002929 0.5793844 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 341.7079932761 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000410 0.000327 -0.000206 Ang= 0.06 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) = -0.779544160293E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9977 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 0.000004157 0.000116993 -0.000008690 2 6 -0.000186247 -0.000089305 -0.000017455 3 6 0.000030103 0.000125533 0.000208354 4 6 0.000050563 -0.000179428 -0.000317059 5 6 -0.000089272 -0.000173072 -0.000024608 6 6 0.000044166 -0.000025497 0.000077405 7 1 0.000274333 -0.000010760 0.000067394 8 1 -0.000012526 -0.000039187 -0.000023564 9 1 -0.000013794 -0.000012915 -0.000026006 10 6 -0.000269356 0.000267820 -0.000038689 11 6 0.000318337 0.000170539 0.000033732 12 1 -0.000004859 0.000040113 -0.000016320 13 1 -0.000024012 -0.000002779 -0.000037364 14 1 -0.000040669 0.000079644 -0.000099881 15 16 -0.000073198 -0.000042813 0.000085046 16 8 0.000165339 -0.000114253 -0.000026414 17 8 -0.000206824 0.000153226 0.000126344 18 1 -0.000095028 0.000040733 0.000018297 19 1 0.000128788 -0.000304593 0.000019478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318337 RMS 0.000128425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338817 RMS 0.000081243 Search for a local minimum. Step number 20 out of a maximum of 111 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 13 14 15 16 17 18 19 20 DE= -7.15D-06 DEPred=-4.70D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 3.7540D+00 1.2815D-01 Trust test= 1.52D+00 RLast= 4.27D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00212 0.00445 0.01233 0.01987 0.02058 Eigenvalues --- 0.02123 0.02154 0.02201 0.02270 0.02421 Eigenvalues --- 0.02565 0.05033 0.05055 0.06796 0.07617 Eigenvalues --- 0.08499 0.10247 0.11583 0.11823 0.13322 Eigenvalues --- 0.13970 0.15890 0.16000 0.16020 0.16162 Eigenvalues --- 0.18170 0.19614 0.21975 0.22291 0.23057 Eigenvalues --- 0.24524 0.24841 0.30927 0.33668 0.33684 Eigenvalues --- 0.33692 0.33806 0.36929 0.36978 0.38389 Eigenvalues --- 0.38504 0.39914 0.40490 0.42972 0.43505 Eigenvalues --- 0.47245 0.48480 0.52167 0.55713 0.65456 Eigenvalues --- 0.74275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.52544018D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83586 -0.46833 -0.61324 0.19839 0.04731 Iteration 1 RMS(Cart)= 0.00841024 RMS(Int)= 0.00003942 Iteration 2 RMS(Cart)= 0.00004785 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63259 -0.00001 -0.00029 0.00001 -0.00029 2.63230 R2 2.64625 -0.00010 0.00016 -0.00013 0.00003 2.64629 R3 2.05769 0.00005 0.00015 -0.00003 0.00012 2.05781 R4 2.66435 0.00018 0.00034 -0.00008 0.00026 2.66460 R5 2.05765 0.00000 -0.00010 0.00000 -0.00010 2.05755 R6 2.65393 0.00012 0.00002 -0.00006 -0.00004 2.65389 R7 2.81620 0.00007 0.00101 -0.00015 0.00085 2.81705 R8 2.65551 0.00008 0.00031 -0.00007 0.00023 2.65574 R9 2.83967 0.00034 -0.00079 -0.00002 -0.00081 2.83886 R10 2.63358 -0.00006 -0.00036 -0.00004 -0.00040 2.63318 R11 2.05929 0.00004 0.00000 0.00002 0.00003 2.05932 R12 2.05629 0.00004 0.00025 -0.00006 0.00019 2.05648 R13 2.10218 0.00023 -0.00058 0.00017 -0.00041 2.10177 R14 3.45686 -0.00002 0.00030 0.00010 0.00041 3.45726 R15 2.09522 0.00010 0.00107 -0.00014 0.00093 2.09615 R16 2.09686 0.00011 0.00010 0.00006 0.00017 2.09703 R17 2.70096 0.00021 0.00043 -0.00021 0.00022 2.70118 R18 2.09913 -0.00009 0.00025 -0.00010 0.00015 2.09929 R19 2.77161 0.00015 0.00031 -0.00009 0.00022 2.77184 R20 3.17485 0.00022 0.00248 0.00068 0.00316 3.17801 A1 2.09395 0.00003 0.00008 0.00003 0.00011 2.09406 A2 2.09515 -0.00001 0.00024 0.00000 0.00024 2.09539 A3 2.09409 -0.00002 -0.00031 -0.00003 -0.00035 2.09374 A4 2.10891 0.00003 -0.00031 -0.00003 -0.00035 2.10856 A5 2.08642 -0.00005 0.00037 -0.00005 0.00033 2.08675 A6 2.08783 0.00002 -0.00007 0.00008 0.00002 2.08785 A7 2.07666 -0.00010 0.00038 0.00000 0.00038 2.07704 A8 2.04509 0.00002 0.00010 0.00015 0.00028 2.04537 A9 2.16138 0.00008 -0.00049 -0.00014 -0.00066 2.16072 A10 2.09123 -0.00002 -0.00034 0.00002 -0.00032 2.09091 A11 2.13069 -0.00006 -0.00106 -0.00037 -0.00146 2.12923 A12 2.06125 0.00009 0.00140 0.00035 0.00177 2.06302 A13 2.10676 0.00005 0.00003 -0.00001 0.00002 2.10678 A14 2.08880 -0.00003 -0.00034 0.00000 -0.00035 2.08846 A15 2.08762 -0.00002 0.00031 0.00001 0.00033 2.08795 A16 2.08880 0.00001 0.00018 -0.00001 0.00017 2.08897 A17 2.09644 -0.00001 -0.00034 -0.00001 -0.00035 2.09609 A18 2.09794 0.00000 0.00016 0.00002 0.00018 2.09812 A19 1.90381 0.00012 -0.00028 0.00004 -0.00022 1.90358 A20 2.03906 -0.00002 0.00070 0.00017 0.00083 2.03988 A21 1.92076 -0.00001 -0.00056 0.00011 -0.00043 1.92033 A22 1.88274 -0.00012 0.00068 -0.00007 0.00063 1.88338 A23 1.84940 -0.00010 0.00197 -0.00060 0.00136 1.85076 A24 1.85853 0.00011 -0.00236 0.00026 -0.00209 1.85644 A25 1.96762 -0.00001 0.00037 0.00009 0.00047 1.96808 A26 1.94325 -0.00004 -0.00005 -0.00052 -0.00059 1.94266 A27 1.94700 0.00004 0.00050 0.00014 0.00064 1.94764 A28 1.78870 0.00004 0.00011 0.00027 0.00038 1.78908 A29 1.90388 -0.00004 -0.00079 -0.00030 -0.00108 1.90280 A30 1.90650 0.00002 -0.00021 0.00032 0.00012 1.90662 A31 1.83607 -0.00016 -0.00038 -0.00064 -0.00102 1.83505 A32 1.76292 0.00009 0.00075 0.00058 0.00129 1.76421 A33 1.89862 0.00007 0.00032 -0.00021 0.00012 1.89873 A34 2.04498 -0.00007 -0.00078 0.00010 -0.00070 2.04428 D1 -0.00266 0.00000 -0.00003 -0.00009 -0.00012 -0.00278 D2 -3.13787 0.00000 -0.00019 -0.00004 -0.00023 -3.13810 D3 3.13723 0.00000 0.00012 -0.00013 -0.00002 3.13721 D4 0.00201 0.00000 -0.00004 -0.00008 -0.00012 0.00189 D5 -0.00507 0.00000 0.00051 0.00025 0.00076 -0.00431 D6 3.13854 0.00000 0.00039 0.00028 0.00067 3.13921 D7 3.13823 0.00000 0.00037 0.00029 0.00066 3.13889 D8 -0.00135 0.00000 0.00025 0.00032 0.00057 -0.00078 D9 0.00974 0.00000 -0.00103 -0.00032 -0.00135 0.00838 D10 -3.12141 0.00001 -0.00075 -0.00025 -0.00100 -3.12242 D11 -3.13824 0.00000 -0.00087 -0.00037 -0.00125 -3.13949 D12 0.01379 0.00000 -0.00059 -0.00031 -0.00090 0.01290 D13 -0.00910 0.00000 0.00161 0.00057 0.00218 -0.00692 D14 3.13828 -0.00002 0.00187 0.00051 0.00238 3.14066 D15 3.12130 -0.00001 0.00130 0.00051 0.00181 3.12312 D16 -0.01449 -0.00002 0.00156 0.00044 0.00201 -0.01248 D17 1.12132 0.00011 0.00632 0.00477 0.01109 1.13242 D18 -3.02197 0.00003 0.00752 0.00484 0.01236 -3.00960 D19 -0.90065 0.00016 0.00442 0.00541 0.00982 -0.89083 D20 -2.00928 0.00012 0.00662 0.00484 0.01146 -1.99782 D21 0.13062 0.00004 0.00782 0.00491 0.01273 0.14335 D22 2.25194 0.00017 0.00472 0.00548 0.01019 2.26212 D23 0.00152 0.00000 -0.00115 -0.00043 -0.00157 -0.00005 D24 -3.14004 -0.00001 -0.00106 -0.00039 -0.00145 -3.14148 D25 3.13755 0.00001 -0.00140 -0.00037 -0.00177 3.13577 D26 -0.00401 0.00001 -0.00132 -0.00033 -0.00165 -0.00566 D27 -2.59247 -0.00004 -0.00818 -0.00392 -0.01210 -2.60457 D28 -0.59333 -0.00002 -0.00785 -0.00386 -0.01170 -0.60503 D29 1.54150 0.00000 -0.00780 -0.00371 -0.01151 1.52999 D30 0.55482 -0.00005 -0.00792 -0.00398 -0.01190 0.54293 D31 2.55396 -0.00004 -0.00759 -0.00392 -0.01150 2.54246 D32 -1.59439 -0.00001 -0.00754 -0.00377 -0.01131 -1.60570 D33 0.00565 0.00000 0.00007 0.00001 0.00009 0.00573 D34 -3.13797 0.00000 0.00019 -0.00002 0.00018 -3.13779 D35 -3.13598 0.00001 -0.00001 -0.00003 -0.00004 -3.13602 D36 0.00359 0.00000 0.00011 -0.00006 0.00005 0.00364 D37 -1.70562 -0.00006 -0.01043 -0.00586 -0.01629 -1.72191 D38 0.26880 0.00000 -0.00993 -0.00608 -0.01601 0.25279 D39 0.44515 -0.00001 -0.00974 -0.00574 -0.01548 0.42967 D40 2.41957 0.00005 -0.00923 -0.00596 -0.01520 2.40437 D41 2.42396 -0.00012 -0.00830 -0.00634 -0.01463 2.40933 D42 -1.88481 -0.00007 -0.00779 -0.00656 -0.01435 -1.89916 D43 1.10694 -0.00002 0.00292 0.00123 0.00414 1.11108 D44 -3.06854 -0.00003 0.00339 0.00124 0.00463 -3.06390 D45 -1.05110 -0.00006 0.00247 0.00117 0.00364 -1.04747 D46 -0.90027 -0.00001 0.00588 0.00338 0.00928 -0.89099 D47 1.02625 -0.00013 0.00589 0.00286 0.00875 1.03500 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.044945 0.001800 NO RMS Displacement 0.008410 0.001200 NO Predicted change in Energy=-4.458070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.625498 -2.422707 -1.659569 2 6 0 -1.950136 -2.370555 -0.442404 3 6 0 -1.480380 -1.144171 0.070966 4 6 0 -1.711769 0.033021 -0.659072 5 6 0 -2.395471 -0.028622 -1.885360 6 6 0 -2.847937 -1.247186 -2.387349 7 1 0 0.198589 -1.755792 1.232640 8 1 0 -2.979406 -3.377091 -2.046482 9 1 0 -1.778035 -3.289148 0.116229 10 6 0 -0.746352 -1.184982 1.367799 11 6 0 -1.242240 1.375300 -0.174704 12 1 0 -2.573681 0.886240 -2.449995 13 1 0 -3.373395 -1.286029 -3.339531 14 1 0 -1.904069 2.204629 -0.499720 15 16 0 -0.327522 0.423604 2.132076 16 8 0 1.071368 0.669196 1.765645 17 8 0 -1.309463 1.465896 1.250239 18 1 0 -0.203911 1.589368 -0.506565 19 1 0 -1.337386 -1.744616 2.121383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392955 0.000000 3 C 2.437355 1.410048 0.000000 4 C 2.804727 2.425064 1.404378 0.000000 5 C 2.415685 2.786591 2.430854 1.405358 0.000000 6 C 1.400354 2.418846 2.814984 2.432437 1.393420 7 H 4.096964 2.792978 2.131315 3.229224 4.408421 8 H 1.088945 2.155360 3.422951 3.893671 3.402820 9 H 2.149971 1.088809 2.166004 3.412080 3.875386 10 C 3.772016 2.476189 1.490717 2.554166 3.826199 11 C 4.306168 3.821545 2.542597 1.502260 2.495452 12 H 3.402438 3.876331 3.416595 2.162934 1.089745 13 H 2.161865 3.405174 3.903219 3.418444 2.156855 14 H 4.824723 4.575775 3.423399 2.185922 2.673740 15 S 5.268657 4.131361 2.834638 3.139936 4.541003 16 O 5.912594 4.821312 3.559727 3.745640 5.082888 17 O 5.031915 4.241917 2.869208 2.420837 3.639365 18 H 4.825997 4.328326 3.071670 2.172352 3.053179 19 H 4.051498 2.709292 2.141306 3.321307 4.485327 6 7 8 9 10 6 C 0.000000 7 H 4.758605 0.000000 8 H 2.161011 4.845710 0.000000 9 H 3.403264 2.739452 2.475549 0.000000 10 C 4.303680 1.112207 4.631326 2.656748 0.000000 11 C 3.788337 3.722948 5.395046 4.704126 3.029896 12 H 2.151894 5.312966 4.301561 4.965121 4.712180 13 H 1.088240 5.821039 2.489928 4.301156 5.391709 14 H 4.045870 4.806992 5.891046 5.529635 4.039480 15 S 5.437760 2.415687 6.240041 4.466783 1.829504 16 O 6.023357 2.631806 6.878482 5.148607 2.626854 17 O 4.791636 3.557219 6.091930 4.910804 2.712577 18 H 4.309787 3.791693 5.894102 5.163881 3.391829 19 H 4.780990 1.774601 4.767840 2.569123 1.109234 11 12 13 14 15 11 C 0.000000 12 H 2.681205 0.000000 13 H 4.651949 2.479833 0.000000 14 H 1.109702 2.447469 4.733724 0.000000 15 S 2.657757 5.123928 6.491431 3.547379 0.000000 16 O 3.101020 5.577196 7.045683 4.042605 1.466792 17 O 1.429402 3.952971 5.735757 1.990386 1.681731 18 H 1.110894 3.144379 5.132177 1.808073 2.887337 19 H 3.874913 5.417317 5.846128 4.773662 2.391886 16 17 18 19 16 O 0.000000 17 O 2.562954 0.000000 18 H 2.763330 2.079388 0.000000 19 H 3.428576 3.326720 4.393897 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 -3.028270 -0.868115 -0.014273 2 6 0 -1.768668 -1.456806 0.070417 3 6 0 -0.599789 -0.668610 0.043879 4 6 0 -0.721512 0.726665 -0.059407 5 6 0 -1.996324 1.312283 -0.142677 6 6 0 -3.144553 0.523080 -0.124021 7 1 0 0.827952 -2.008632 -0.797786 8 1 0 -3.922743 -1.488929 0.003280 9 1 0 -1.686075 -2.539389 0.152249 10 6 0 0.706063 -1.384157 0.114453 11 6 0 0.478294 1.630088 -0.092234 12 1 0 -2.088107 2.395192 -0.222855 13 1 0 -4.127593 0.984819 -0.192541 14 1 0 0.278732 2.625381 0.356101 15 16 0 2.205974 -0.352172 0.294339 16 8 0 2.756794 -0.237451 -1.060252 17 8 0 1.531473 1.124981 0.731703 18 1 0 0.857524 1.768612 -1.127164 19 1 0 0.707144 -2.089104 0.970868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3242428 0.6993122 0.5784122 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 341.6460777118 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000426 0.000386 -0.000266 Ang= 0.07 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) = -0.779629725401E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9977 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 -0.000037542 0.000026869 -0.000070515 2 6 -0.000134985 0.000060010 0.000121993 3 6 0.000178780 0.000053559 0.000491309 4 6 0.000011936 -0.000490244 -0.000362215 5 6 0.000034054 0.000043876 0.000091975 6 6 -0.000036208 -0.000093669 -0.000042864 7 1 0.000318249 -0.000057217 0.000093817 8 1 0.000001444 -0.000033666 0.000003913 9 1 -0.000018511 -0.000026730 -0.000016108 10 6 -0.000719758 0.000302961 -0.000145463 11 6 0.000390750 0.000523255 0.000100218 12 1 -0.000005025 0.000031791 -0.000031916 13 1 -0.000006041 0.000018683 -0.000008783 14 1 -0.000041393 0.000043222 -0.000055120 15 16 -0.000296450 0.000383185 -0.000337588 16 8 -0.000013008 -0.000105695 -0.000011427 17 8 0.000192012 -0.000363432 0.000331122 18 1 -0.000135550 0.000000750 0.000014829 19 1 0.000317248 -0.000317507 -0.000167176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719758 RMS 0.000221415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481252 RMS 0.000105267 Search for a local minimum. Step number 21 out of a maximum of 111 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 13 14 15 16 17 18 19 20 21 DE= -8.56D-06 DEPred=-4.46D-06 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 3.7540D+00 1.7188D-01 Trust test= 1.92D+00 RLast= 5.73D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00097 0.00466 0.01037 0.01986 0.02045 Eigenvalues --- 0.02123 0.02154 0.02199 0.02267 0.02392 Eigenvalues --- 0.02554 0.04875 0.05051 0.06833 0.07431 Eigenvalues --- 0.08610 0.10262 0.11248 0.11643 0.12799 Eigenvalues --- 0.13738 0.15978 0.15990 0.16001 0.16153 Eigenvalues --- 0.18082 0.19508 0.21997 0.22446 0.23319 Eigenvalues --- 0.24529 0.25001 0.30963 0.33524 0.33670 Eigenvalues --- 0.33685 0.33775 0.36105 0.37080 0.38266 Eigenvalues --- 0.38918 0.40035 0.40596 0.42698 0.43664 Eigenvalues --- 0.47787 0.48491 0.52638 0.58790 0.67398 Eigenvalues --- 0.93790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.15596554D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90044 -0.25504 -0.79931 0.01505 0.13886 Iteration 1 RMS(Cart)= 0.01578385 RMS(Int)= 0.00014332 Iteration 2 RMS(Cart)= 0.00017118 RMS(Int)= 0.00004163 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63230 0.00009 -0.00037 0.00002 -0.00034 2.63196 R2 2.64629 -0.00001 0.00015 0.00001 0.00018 2.64647 R3 2.05781 0.00003 0.00023 -0.00001 0.00022 2.05803 R4 2.66460 0.00005 0.00049 -0.00005 0.00043 2.66504 R5 2.05755 0.00001 -0.00013 -0.00001 -0.00014 2.05741 R6 2.65389 0.00007 0.00011 -0.00005 0.00003 2.65392 R7 2.81705 -0.00032 0.00129 -0.00026 0.00102 2.81806 R8 2.65574 -0.00001 0.00042 -0.00009 0.00032 2.65606 R9 2.83886 0.00048 -0.00103 -0.00005 -0.00107 2.83778 R10 2.63318 0.00007 -0.00051 0.00001 -0.00049 2.63269 R11 2.05932 0.00004 0.00007 0.00001 0.00008 2.05940 R12 2.05648 0.00001 0.00034 -0.00003 0.00031 2.05678 R13 2.10177 0.00029 -0.00054 0.00020 -0.00034 2.10143 R14 3.45726 -0.00001 0.00035 0.00043 0.00076 3.45803 R15 2.09615 -0.00012 0.00144 -0.00018 0.00126 2.09741 R16 2.09703 0.00007 0.00026 0.00001 0.00027 2.09730 R17 2.70118 0.00006 0.00053 -0.00003 0.00053 2.70170 R18 2.09929 -0.00013 0.00022 -0.00015 0.00007 2.09935 R19 2.77184 -0.00003 0.00038 -0.00007 0.00031 2.77215 R20 3.17801 -0.00045 0.00411 0.00074 0.00485 3.18286 A1 2.09406 0.00001 0.00015 0.00004 0.00020 2.09426 A2 2.09539 -0.00002 0.00030 -0.00001 0.00028 2.09567 A3 2.09374 0.00002 -0.00045 -0.00003 -0.00048 2.09326 A4 2.10856 0.00004 -0.00046 -0.00005 -0.00054 2.10803 A5 2.08675 -0.00006 0.00044 -0.00001 0.00044 2.08720 A6 2.08785 0.00001 0.00002 0.00006 0.00009 2.08794 A7 2.07704 -0.00009 0.00051 -0.00002 0.00052 2.07756 A8 2.04537 0.00003 0.00028 0.00030 0.00069 2.04606 A9 2.16072 0.00006 -0.00080 -0.00028 -0.00122 2.15950 A10 2.09091 0.00006 -0.00048 0.00011 -0.00037 2.09055 A11 2.12923 -0.00005 -0.00184 -0.00070 -0.00265 2.12659 A12 2.06302 -0.00001 0.00232 0.00060 0.00302 2.06604 A13 2.10678 0.00001 0.00007 -0.00006 -0.00002 2.10676 A14 2.08846 0.00000 -0.00051 -0.00001 -0.00050 2.08795 A15 2.08795 -0.00002 0.00044 0.00007 0.00053 2.08848 A16 2.08897 -0.00003 0.00024 -0.00001 0.00023 2.08920 A17 2.09609 0.00003 -0.00045 -0.00001 -0.00047 2.09563 A18 2.09812 0.00000 0.00022 0.00002 0.00024 2.09836 A19 1.90358 0.00014 -0.00024 -0.00002 -0.00020 1.90338 A20 2.03988 -0.00008 0.00106 0.00019 0.00106 2.04095 A21 1.92033 0.00000 -0.00055 0.00038 -0.00012 1.92021 A22 1.88338 -0.00010 0.00073 0.00001 0.00078 1.88416 A23 1.85076 -0.00016 0.00197 -0.00070 0.00125 1.85201 A24 1.85644 0.00019 -0.00284 0.00004 -0.00274 1.85370 A25 1.96808 0.00001 0.00056 0.00025 0.00085 1.96893 A26 1.94266 -0.00014 -0.00045 -0.00092 -0.00146 1.94120 A27 1.94764 0.00003 0.00092 0.00030 0.00122 1.94887 A28 1.78908 0.00007 0.00043 0.00029 0.00075 1.78984 A29 1.90280 -0.00002 -0.00148 -0.00032 -0.00181 1.90099 A30 1.90662 0.00006 -0.00007 0.00040 0.00036 1.90697 A31 1.83505 -0.00013 -0.00120 -0.00086 -0.00205 1.83300 A32 1.76421 0.00020 0.00187 0.00088 0.00256 1.76677 A33 1.89873 0.00000 0.00035 -0.00001 0.00038 1.89912 A34 2.04428 -0.00003 -0.00088 0.00010 -0.00088 2.04339 D1 -0.00278 0.00000 -0.00013 -0.00010 -0.00023 -0.00301 D2 -3.13810 0.00000 -0.00033 -0.00006 -0.00039 -3.13849 D3 3.13721 0.00000 0.00004 -0.00010 -0.00006 3.13715 D4 0.00189 0.00000 -0.00016 -0.00007 -0.00023 0.00167 D5 -0.00431 0.00000 0.00102 0.00026 0.00129 -0.00302 D6 3.13921 0.00000 0.00087 0.00032 0.00120 3.14041 D7 3.13889 0.00000 0.00085 0.00027 0.00112 3.14000 D8 -0.00078 0.00000 0.00070 0.00033 0.00103 0.00025 D9 0.00838 0.00000 -0.00187 -0.00033 -0.00220 0.00618 D10 -3.12242 0.00000 -0.00137 -0.00001 -0.00138 -3.12380 D11 -3.13949 0.00000 -0.00167 -0.00037 -0.00203 -3.14152 D12 0.01290 0.00000 -0.00117 -0.00004 -0.00121 0.01168 D13 -0.00692 0.00000 0.00297 0.00059 0.00356 -0.00336 D14 3.14066 -0.00002 0.00316 0.00037 0.00353 -3.13899 D15 3.12312 0.00000 0.00244 0.00025 0.00270 3.12581 D16 -0.01248 -0.00002 0.00263 0.00003 0.00266 -0.00982 D17 1.13242 0.00013 0.01370 0.00844 0.02215 1.15457 D18 -3.00960 0.00005 0.01525 0.00857 0.02382 -2.98579 D19 -0.89083 0.00025 0.01178 0.00908 0.02083 -0.86999 D20 -1.99782 0.00013 0.01422 0.00877 0.02300 -1.97482 D21 0.14335 0.00005 0.01577 0.00891 0.02467 0.16802 D22 2.26212 0.00025 0.01230 0.00941 0.02169 2.28381 D23 -0.00005 0.00000 -0.00212 -0.00044 -0.00256 -0.00261 D24 -3.14148 0.00000 -0.00197 -0.00046 -0.00243 3.13927 D25 3.13577 0.00001 -0.00232 -0.00022 -0.00255 3.13323 D26 -0.00566 0.00001 -0.00217 -0.00025 -0.00242 -0.00808 D27 -2.60457 0.00001 -0.01509 -0.00608 -0.02116 -2.62573 D28 -0.60503 0.00002 -0.01450 -0.00614 -0.02062 -0.62566 D29 1.52999 0.00001 -0.01425 -0.00607 -0.02034 1.50966 D30 0.54293 -0.00001 -0.01489 -0.00630 -0.02118 0.52175 D31 2.54246 0.00000 -0.01430 -0.00636 -0.02065 2.52182 D32 -1.60570 -0.00001 -0.01405 -0.00629 -0.02036 -1.62606 D33 0.00573 0.00000 0.00010 0.00000 0.00011 0.00584 D34 -3.13779 0.00000 0.00025 -0.00006 0.00020 -3.13759 D35 -3.13602 0.00000 -0.00005 0.00003 -0.00002 -3.13604 D36 0.00364 0.00000 0.00010 -0.00003 0.00007 0.00371 D37 -1.72191 -0.00003 -0.02078 -0.01043 -0.03120 -1.75311 D38 0.25279 0.00001 -0.02009 -0.01039 -0.03049 0.22230 D39 0.42967 0.00001 -0.01975 -0.01031 -0.03006 0.39961 D40 2.40437 0.00005 -0.01905 -0.01027 -0.02936 2.37501 D41 2.40933 -0.00012 -0.01852 -0.01109 -0.02958 2.37975 D42 -1.89916 -0.00009 -0.01783 -0.01105 -0.02888 -1.92803 D43 1.11108 -0.00003 0.00462 0.00225 0.00683 1.11790 D44 -3.06390 -0.00004 0.00532 0.00227 0.00756 -3.05635 D45 -1.04747 -0.00001 0.00381 0.00221 0.00601 -1.04145 D46 -0.89099 -0.00009 0.01211 0.00552 0.01767 -0.87331 D47 1.03500 -0.00014 0.01171 0.00494 0.01665 1.05165 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.084108 0.001800 NO RMS Displacement 0.015786 0.001200 NO Predicted change in Energy=-8.596042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631338 -2.423023 -1.657996 2 6 0 -1.950413 -2.371205 -0.444127 3 6 0 -1.478116 -1.144457 0.066662 4 6 0 -1.710213 0.032526 -0.663520 5 6 0 -2.401219 -0.029131 -1.885900 6 6 0 -2.857183 -1.247390 -2.384730 7 1 0 0.215831 -1.734921 1.217822 8 1 0 -2.987428 -3.377229 -2.043676 9 1 0 -1.775918 -3.289573 0.113991 10 6 0 -0.739173 -1.183592 1.361370 11 6 0 -1.232634 1.371794 -0.180449 12 1 0 -2.581895 0.885965 -2.449453 13 1 0 -3.388190 -1.286552 -3.334002 14 1 0 -1.880321 2.207204 -0.518605 15 16 0 -0.350077 0.424708 2.142743 16 8 0 1.055905 0.678790 1.810153 17 8 0 -1.318219 1.469052 1.243349 18 1 0 -0.187905 1.574122 -0.499459 19 1 0 -1.318191 -1.760735 2.112051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392775 0.000000 3 C 2.437026 1.410276 0.000000 4 C 2.804849 2.425644 1.404395 0.000000 5 C 2.415702 2.786978 2.430755 1.405527 0.000000 6 C 1.400451 2.418911 2.814558 2.432342 1.393158 7 H 4.104898 2.803488 2.131496 3.220709 4.403609 8 H 1.089063 2.155468 3.422984 3.893911 3.402690 9 H 2.150021 1.088736 2.166206 3.412504 3.875700 10 C 3.772672 2.477367 1.491254 2.553829 3.826218 11 C 4.305828 3.820310 2.540245 1.501691 2.497347 12 H 3.402683 3.876758 3.416398 2.162809 1.089787 13 H 2.161803 3.405151 3.902959 3.418633 2.156900 14 H 4.827136 4.579550 3.426067 2.186129 2.672456 15 S 5.268714 4.131598 2.836348 3.143070 4.543470 16 O 5.936756 4.839649 3.575648 3.766713 5.110154 17 O 5.028950 4.242030 2.870643 2.419384 3.634508 18 H 4.825945 4.321469 3.061995 2.172753 3.064539 19 H 4.046756 2.703039 2.142193 3.327650 4.489434 6 7 8 9 10 6 C 0.000000 7 H 4.760198 0.000000 8 H 2.160902 4.857511 0.000000 9 H 3.403417 2.757254 2.476079 0.000000 10 C 4.303871 1.112027 4.632606 2.658187 0.000000 11 C 3.789213 3.702012 5.394825 4.702148 3.025013 12 H 2.152017 5.305207 4.301620 4.965477 4.711800 13 H 1.088403 5.823153 2.489274 4.301183 5.392070 14 H 4.046096 4.790552 5.893846 5.534043 4.041537 15 S 5.438704 2.416554 6.239908 4.465954 1.829909 16 O 6.051403 2.623468 6.903031 5.161792 2.625296 17 O 4.786483 3.552381 6.089108 4.912175 2.717673 18 H 4.317432 3.749910 5.893879 5.153022 3.372175 19 H 4.780486 1.775820 4.761246 2.557167 1.109900 11 12 13 14 15 11 C 0.000000 12 H 2.684197 0.000000 13 H 4.653828 2.480397 0.000000 14 H 1.109846 2.442550 4.733546 0.000000 15 S 2.659530 5.126601 6.492556 3.549889 0.000000 16 O 3.111296 5.605422 7.076361 4.047294 1.466956 17 O 1.429680 3.946347 5.729771 1.991308 1.684299 18 H 1.110929 3.163419 5.143920 1.807051 2.885946 19 H 3.882732 5.423032 5.845446 4.793837 2.390470 16 17 18 19 16 O 0.000000 17 O 2.565589 0.000000 18 H 2.771821 2.079911 0.000000 19 H 3.417420 3.344573 4.383925 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 -3.029723 -0.870934 -0.007996 2 6 0 -1.769164 -1.458512 0.066613 3 6 0 -0.601493 -0.668351 0.033935 4 6 0 -0.725248 0.726876 -0.067800 5 6 0 -2.001597 1.311121 -0.139184 6 6 0 -3.148393 0.520502 -0.113276 7 1 0 0.834557 -1.986222 -0.828764 8 1 0 -3.923724 -1.492489 0.014088 9 1 0 -1.684491 -2.541088 0.145388 10 6 0 0.706831 -1.381323 0.095566 11 6 0 0.475437 1.627745 -0.111012 12 1 0 -2.094867 2.394197 -0.215884 13 1 0 -4.132810 0.980939 -0.172777 14 1 0 0.276401 2.630960 0.319918 15 16 0 2.203763 -0.350113 0.306205 16 8 0 2.783248 -0.242152 -1.037112 17 8 0 1.524103 1.132888 0.725291 18 1 0 0.859227 1.750135 -1.146333 19 1 0 0.706797 -2.103265 0.938583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3314501 0.6976258 0.5767122 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 341.5378666813 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000731 0.000705 -0.000483 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779746018355E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9977 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 -0.000093771 -0.000049155 -0.000168145 2 6 -0.000072787 0.000311906 0.000306342 3 6 0.000343969 -0.000074628 0.000848453 4 6 -0.000026605 -0.000922519 -0.000412223 5 6 0.000213646 0.000333272 0.000266202 6 6 -0.000131088 -0.000214851 -0.000166615 7 1 0.000353621 -0.000099876 0.000106148 8 1 0.000023487 -0.000008361 0.000045164 9 1 -0.000024652 -0.000038784 -0.000000943 10 6 -0.001281935 0.000300973 -0.000308562 11 6 0.000455909 0.001009916 0.000228622 12 1 -0.000001749 0.000006267 -0.000050053 13 1 0.000030187 0.000045202 0.000045156 14 1 -0.000044652 -0.000028591 0.000025793 15 16 -0.000674231 0.001067849 -0.000944684 16 8 -0.000280539 -0.000092992 -0.000010260 17 8 0.000824377 -0.001182508 0.000606888 18 1 -0.000180699 -0.000063941 0.000010895 19 1 0.000567512 -0.000299179 -0.000428176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281935 RMS 0.000446116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504104 RMS 0.000222295 Search for a local minimum. Step number 22 out of a maximum of 111 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 13 14 15 16 17 18 19 20 21 22 DE= -1.16D-05 DEPred=-8.60D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 3.7540D+00 3.2789D-01 Trust test= 1.35D+00 RLast= 1.09D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00055 0.00462 0.00987 0.01986 0.02037 Eigenvalues --- 0.02123 0.02154 0.02198 0.02266 0.02385 Eigenvalues --- 0.02553 0.04582 0.05071 0.06848 0.06914 Eigenvalues --- 0.08699 0.10253 0.10929 0.11627 0.12470 Eigenvalues --- 0.13765 0.15938 0.15999 0.16011 0.16140 Eigenvalues --- 0.18037 0.19662 0.21979 0.22270 0.23491 Eigenvalues --- 0.24274 0.25078 0.31071 0.33517 0.33674 Eigenvalues --- 0.33686 0.33778 0.35828 0.37133 0.38183 Eigenvalues --- 0.38988 0.40061 0.40702 0.42778 0.43659 Eigenvalues --- 0.48111 0.48508 0.52761 0.58020 0.69515 Eigenvalues --- 1.35806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.40309514D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56303 0.00000 -0.34067 -0.85183 0.62946 Iteration 1 RMS(Cart)= 0.02060204 RMS(Int)= 0.00025326 Iteration 2 RMS(Cart)= 0.00029906 RMS(Int)= 0.00008004 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63196 0.00018 -0.00028 -0.00009 -0.00035 2.63161 R2 2.64647 0.00003 0.00016 -0.00009 0.00010 2.64657 R3 2.05803 -0.00002 0.00028 0.00003 0.00031 2.05834 R4 2.66504 -0.00019 0.00056 0.00000 0.00054 2.66558 R5 2.05741 0.00003 -0.00012 -0.00005 -0.00017 2.05724 R6 2.65392 -0.00005 0.00024 -0.00006 0.00013 2.65405 R7 2.81806 -0.00088 0.00098 -0.00018 0.00076 2.81882 R8 2.65606 -0.00018 0.00039 -0.00013 0.00025 2.65631 R9 2.83778 0.00063 -0.00070 -0.00006 -0.00072 2.83706 R10 2.63269 0.00022 -0.00045 -0.00011 -0.00054 2.63214 R11 2.05940 0.00003 0.00015 0.00000 0.00014 2.05954 R12 2.05678 -0.00006 0.00036 0.00003 0.00038 2.05717 R13 2.10143 0.00034 -0.00001 0.00027 0.00026 2.10169 R14 3.45803 0.00000 0.00033 0.00063 0.00093 3.45896 R15 2.09741 -0.00043 0.00127 0.00002 0.00129 2.09870 R16 2.09730 0.00000 0.00041 0.00001 0.00041 2.09772 R17 2.70170 -0.00021 0.00069 0.00003 0.00076 2.70246 R18 2.09935 -0.00018 -0.00004 -0.00022 -0.00026 2.09909 R19 2.77215 -0.00028 0.00040 0.00007 0.00047 2.77262 R20 3.18286 -0.00150 0.00433 0.00092 0.00527 3.18813 A1 2.09426 -0.00003 0.00019 0.00009 0.00029 2.09455 A2 2.09567 -0.00004 0.00022 0.00002 0.00024 2.09591 A3 2.09326 0.00006 -0.00041 -0.00011 -0.00053 2.09273 A4 2.10803 0.00006 -0.00043 -0.00009 -0.00057 2.10746 A5 2.08720 -0.00006 0.00030 0.00004 0.00036 2.08756 A6 2.08794 0.00001 0.00013 0.00005 0.00021 2.08815 A7 2.07756 -0.00007 0.00038 -0.00005 0.00038 2.07794 A8 2.04606 0.00005 0.00047 0.00060 0.00128 2.04734 A9 2.15950 0.00002 -0.00087 -0.00056 -0.00169 2.15782 A10 2.09055 0.00016 -0.00041 0.00012 -0.00026 2.09028 A11 2.12659 -0.00002 -0.00210 -0.00123 -0.00352 2.12307 A12 2.06604 -0.00015 0.00251 0.00111 0.00379 2.06982 A13 2.10676 -0.00005 0.00009 -0.00009 -0.00004 2.10671 A14 2.08795 0.00006 -0.00053 -0.00005 -0.00056 2.08739 A15 2.08848 -0.00001 0.00044 0.00014 0.00061 2.08908 A16 2.08920 -0.00008 0.00018 0.00001 0.00021 2.08941 A17 2.09563 0.00008 -0.00037 -0.00008 -0.00046 2.09517 A18 2.09836 -0.00001 0.00019 0.00006 0.00025 2.09860 A19 1.90338 0.00015 -0.00009 -0.00002 0.00000 1.90338 A20 2.04095 -0.00017 0.00089 0.00010 0.00063 2.04157 A21 1.92021 0.00001 0.00009 0.00071 0.00090 1.92111 A22 1.88416 -0.00005 0.00019 0.00005 0.00035 1.88451 A23 1.85201 -0.00024 0.00061 -0.00067 -0.00010 1.85191 A24 1.85370 0.00029 -0.00172 -0.00027 -0.00187 1.85183 A25 1.96893 0.00004 0.00038 0.00030 0.00074 1.96968 A26 1.94120 -0.00028 -0.00079 -0.00140 -0.00233 1.93887 A27 1.94887 0.00003 0.00124 0.00063 0.00187 1.95074 A28 1.78984 0.00011 0.00059 0.00035 0.00100 1.79083 A29 1.90099 0.00001 -0.00174 -0.00039 -0.00214 1.89885 A30 1.90697 0.00010 0.00020 0.00051 0.00075 1.90772 A31 1.83300 -0.00008 -0.00206 -0.00140 -0.00342 1.82958 A32 1.76677 0.00033 0.00246 0.00110 0.00318 1.76995 A33 1.89912 -0.00011 0.00052 0.00049 0.00109 1.90021 A34 2.04339 0.00005 -0.00053 -0.00005 -0.00078 2.04261 D1 -0.00301 0.00000 -0.00014 -0.00009 -0.00023 -0.00324 D2 -3.13849 -0.00001 -0.00027 0.00001 -0.00026 -3.13875 D3 3.13715 0.00000 -0.00004 -0.00011 -0.00015 3.13700 D4 0.00167 -0.00001 -0.00017 -0.00002 -0.00019 0.00148 D5 -0.00302 0.00000 0.00102 0.00021 0.00123 -0.00179 D6 3.14041 0.00000 0.00095 0.00031 0.00126 -3.14152 D7 3.14000 0.00000 0.00093 0.00023 0.00116 3.14116 D8 0.00025 0.00000 0.00085 0.00033 0.00118 0.00143 D9 0.00618 0.00000 -0.00187 -0.00035 -0.00221 0.00397 D10 -3.12380 0.00000 -0.00083 0.00049 -0.00034 -3.12414 D11 -3.14152 0.00001 -0.00174 -0.00044 -0.00218 3.13948 D12 0.01168 0.00000 -0.00070 0.00039 -0.00031 0.01138 D13 -0.00336 0.00000 0.00298 0.00066 0.00364 0.00028 D14 -3.13899 -0.00002 0.00250 0.00010 0.00260 -3.13639 D15 3.12581 0.00001 0.00188 -0.00023 0.00166 3.12748 D16 -0.00982 -0.00002 0.00139 -0.00078 0.00063 -0.00919 D17 1.15457 0.00016 0.01851 0.01286 0.03141 1.18597 D18 -2.98579 0.00009 0.01936 0.01299 0.03234 -2.95345 D19 -0.86999 0.00035 0.01778 0.01328 0.03102 -0.83897 D20 -1.97482 0.00015 0.01960 0.01373 0.03336 -1.94146 D21 0.16802 0.00008 0.02045 0.01386 0.03429 0.20230 D22 2.28381 0.00035 0.01887 0.01415 0.03297 2.31678 D23 -0.00261 0.00000 -0.00214 -0.00054 -0.00269 -0.00530 D24 3.13927 0.00000 -0.00207 -0.00055 -0.00262 3.13664 D25 3.13323 0.00002 -0.00170 -0.00002 -0.00171 3.13152 D26 -0.00808 0.00003 -0.00162 -0.00003 -0.00164 -0.00972 D27 -2.62573 0.00009 -0.01620 -0.00851 -0.02469 -2.65042 D28 -0.62566 0.00007 -0.01573 -0.00879 -0.02448 -0.65014 D29 1.50966 0.00002 -0.01514 -0.00869 -0.02385 1.48580 D30 0.52175 0.00006 -0.01666 -0.00905 -0.02570 0.49604 D31 2.52182 0.00005 -0.01619 -0.00933 -0.02549 2.49632 D32 -1.62606 0.00000 -0.01561 -0.00924 -0.02487 -1.65092 D33 0.00584 0.00000 0.00012 0.00010 0.00023 0.00607 D34 -3.13759 0.00000 0.00019 0.00001 0.00020 -3.13739 D35 -3.13604 0.00000 0.00005 0.00011 0.00016 -3.13588 D36 0.00371 -0.00001 0.00012 0.00002 0.00014 0.00385 D37 -1.75311 0.00002 -0.02592 -0.01595 -0.04184 -1.79495 D38 0.22230 -0.00001 -0.02510 -0.01546 -0.04060 0.18170 D39 0.39961 0.00005 -0.02524 -0.01585 -0.04110 0.35851 D40 2.37501 0.00003 -0.02442 -0.01537 -0.03986 2.33516 D41 2.37975 -0.00011 -0.02528 -0.01673 -0.04196 2.33779 D42 -1.92803 -0.00013 -0.02446 -0.01625 -0.04071 -1.96875 D43 1.11790 -0.00002 0.00433 0.00369 0.00793 1.12583 D44 -3.05635 -0.00005 0.00474 0.00355 0.00824 -3.04811 D45 -1.04145 0.00007 0.00314 0.00349 0.00661 -1.03484 D46 -0.87331 -0.00019 0.01516 0.00783 0.02308 -0.85023 D47 1.05165 -0.00017 0.01413 0.00692 0.02104 1.07269 Item Value Threshold Converged? Maximum Force 0.001504 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.108192 0.001800 NO RMS Displacement 0.020611 0.001200 NO Predicted change in Energy=-1.011314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639809 -2.423165 -1.655360 2 6 0 -1.952246 -2.371735 -0.445437 3 6 0 -1.475534 -1.144796 0.061569 4 6 0 -1.707678 0.031710 -0.669497 5 6 0 -2.407134 -0.029954 -1.887212 6 6 0 -2.868335 -1.247706 -2.381644 7 1 0 0.239296 -1.705451 1.197453 8 1 0 -2.999455 -3.377082 -2.038911 9 1 0 -1.775909 -3.289785 0.112448 10 6 0 -0.729397 -1.181575 1.352679 11 6 0 -1.220613 1.367528 -0.187537 12 1 0 -2.589813 0.885293 -2.450018 13 1 0 -3.405806 -1.287227 -3.327490 14 1 0 -1.851078 2.209739 -0.541709 15 16 0 -0.379982 0.425719 2.155727 16 8 0 1.034143 0.689938 1.867406 17 8 0 -1.329625 1.472527 1.234512 18 1 0 -0.168590 1.556095 -0.490103 19 1 0 -1.289129 -1.783721 2.099348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392587 0.000000 3 C 2.436720 1.410563 0.000000 4 C 2.804853 2.426224 1.404462 0.000000 5 C 2.415647 2.787396 2.430740 1.405657 0.000000 6 C 1.400505 2.418999 2.814209 2.432175 1.392871 7 H 4.116175 2.818843 2.131950 3.208417 4.396139 8 H 1.089227 2.155581 3.423076 3.894078 3.402517 9 H 2.150000 1.088645 2.166517 3.412979 3.876027 10 C 3.773528 2.478924 1.491657 2.553094 3.825955 11 C 4.305574 3.818885 2.537481 1.501308 2.499937 12 H 3.402921 3.877250 3.416276 2.162642 1.089862 13 H 2.161741 3.405176 3.902814 3.418795 2.156961 14 H 4.829711 4.583602 3.428977 2.186482 2.671292 15 S 5.267574 4.130837 2.837648 3.146412 4.545585 16 O 5.966507 4.862263 3.595244 3.792984 5.143714 17 O 5.024376 4.241254 2.871840 2.417463 3.628173 18 H 4.826929 4.314077 3.050779 2.173642 3.078724 19 H 4.041170 2.694701 2.143716 3.337286 4.496476 6 7 8 9 10 6 C 0.000000 7 H 4.762020 0.000000 8 H 2.160764 4.874209 0.000000 9 H 3.403524 2.783595 2.476496 0.000000 10 C 4.304021 1.112164 4.634253 2.660434 0.000000 11 C 3.790586 3.673245 5.394737 4.699884 3.018523 12 H 2.152193 5.293378 4.301704 4.965879 4.711008 13 H 1.088606 5.825529 2.488584 4.301160 5.392431 14 H 4.046492 4.766872 5.896860 5.538803 4.043252 15 S 5.438748 2.417370 6.238423 4.464143 1.830401 16 O 6.085904 2.611227 6.933245 5.178269 2.622514 17 O 4.779527 3.544352 6.084599 4.913025 2.723691 18 H 4.327568 3.694847 5.894814 5.140923 3.347415 19 H 4.781264 1.776408 4.752810 2.540266 1.110583 11 12 13 14 15 11 C 0.000000 12 H 2.688137 0.000000 13 H 4.656404 2.481057 0.000000 14 H 1.110065 2.437525 4.733553 0.000000 15 S 2.661682 5.129078 6.492724 3.552888 0.000000 16 O 3.125035 5.640157 7.114020 4.054397 1.467205 17 O 1.430081 3.938106 5.721769 1.992575 1.687088 18 H 1.110790 3.186465 5.158954 1.805735 2.884935 19 H 3.894215 5.432508 5.846144 4.820653 2.389844 16 17 18 19 16 O 0.000000 17 O 2.569125 0.000000 18 H 2.784716 2.080692 0.000000 19 H 3.401526 3.369382 4.372097 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 -3.031138 -0.874513 0.001054 2 6 0 -1.769400 -1.460599 0.062856 3 6 0 -0.603262 -0.668084 0.021257 4 6 0 -0.729888 0.727065 -0.078936 5 6 0 -2.007960 1.309471 -0.135581 6 6 0 -3.152890 0.517043 -0.099752 7 1 0 0.843914 -1.954181 -0.871407 8 1 0 -3.924417 -1.497127 0.029725 9 1 0 -1.682294 -2.543117 0.138460 10 6 0 0.708114 -1.377299 0.069696 11 6 0 0.471977 1.625057 -0.134216 12 1 0 -2.103145 2.392707 -0.208635 13 1 0 -4.138922 0.975815 -0.148036 14 1 0 0.273166 2.637191 0.276031 15 16 0 2.200205 -0.347352 0.321176 16 8 0 2.816192 -0.248219 -1.006764 17 8 0 1.514577 1.142362 0.717326 18 1 0 0.861600 1.728598 -1.169266 19 1 0 0.707339 -2.124249 0.891559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3404044 0.6956684 0.5747399 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 341.4113191547 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000838 0.000875 -0.000625 Ang= 0.16 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) = -0.779913851716E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9977 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 -0.000154764 -0.000179742 -0.000266038 2 6 0.000021844 0.000614392 0.000535214 3 6 0.000482896 -0.000282788 0.001151578 4 6 -0.000016911 -0.001267007 -0.000375323 5 6 0.000417016 0.000702487 0.000456988 6 6 -0.000253442 -0.000325210 -0.000326156 7 1 0.000296875 -0.000093026 0.000073609 8 1 0.000049133 0.000031554 0.000095783 9 1 -0.000026796 -0.000046546 0.000028374 10 6 -0.001716916 0.000139855 -0.000474998 11 6 0.000379825 0.001436372 0.000329066 12 1 0.000004629 -0.000032942 -0.000063375 13 1 0.000078818 0.000072695 0.000112127 14 1 -0.000035667 -0.000130879 0.000136895 15 16 -0.001074108 0.001813893 -0.001573626 16 8 -0.000625075 -0.000041565 -0.000014580 17 8 0.001573152 -0.002083747 0.000878716 18 1 -0.000192113 -0.000152390 0.000011773 19 1 0.000791605 -0.000175405 -0.000716027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002083747 RMS 0.000690226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002686896 RMS 0.000369090 Search for a local minimum. Step number 23 out of a maximum of 111 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 14 15 16 17 18 19 20 21 22 23 DE= -1.68D-05 DEPred=-1.01D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 3.7540D+00 4.3979D-01 Trust test= 1.66D+00 RLast= 1.47D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00020 0.00469 0.00917 0.01985 0.02029 Eigenvalues --- 0.02123 0.02153 0.02198 0.02265 0.02383 Eigenvalues --- 0.02559 0.04300 0.05086 0.06521 0.06884 Eigenvalues --- 0.08753 0.10240 0.10918 0.11620 0.12336 Eigenvalues --- 0.13777 0.15901 0.16000 0.16023 0.16134 Eigenvalues --- 0.18013 0.19843 0.21935 0.22170 0.23594 Eigenvalues --- 0.24117 0.25122 0.31037 0.33557 0.33677 Eigenvalues --- 0.33688 0.33781 0.35665 0.37188 0.38191 Eigenvalues --- 0.39017 0.40069 0.40770 0.42898 0.43674 Eigenvalues --- 0.48137 0.48510 0.52870 0.57551 0.70714 Eigenvalues --- 2.14742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.13852856D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.82922 0.00000 0.00000 -1.09443 0.26520 Iteration 1 RMS(Cart)= 0.05233499 RMS(Int)= 0.00162689 Iteration 2 RMS(Cart)= 0.00193080 RMS(Int)= 0.00049421 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00049421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63161 0.00029 -0.00077 0.00005 -0.00062 2.63099 R2 2.64657 0.00013 0.00017 0.00004 0.00045 2.64702 R3 2.05834 -0.00008 0.00054 0.00029 0.00083 2.05917 R4 2.66558 -0.00050 0.00099 0.00032 0.00118 2.66676 R5 2.05724 0.00005 -0.00033 -0.00008 -0.00041 2.05683 R6 2.65405 -0.00019 0.00010 0.00051 0.00029 2.65434 R7 2.81882 -0.00148 0.00199 -0.00023 0.00151 2.82034 R8 2.65631 -0.00038 0.00059 -0.00007 0.00042 2.65672 R9 2.83706 0.00063 -0.00185 0.00028 -0.00141 2.83565 R10 2.63214 0.00039 -0.00115 -0.00002 -0.00104 2.63110 R11 2.05954 0.00000 0.00022 0.00017 0.00039 2.05993 R12 2.05717 -0.00014 0.00071 0.00029 0.00100 2.05817 R13 2.10169 0.00029 -0.00013 0.00097 0.00084 2.10253 R14 3.45896 0.00004 0.00163 0.00072 0.00215 3.46110 R15 2.09870 -0.00079 0.00272 0.00050 0.00322 2.10192 R16 2.09772 -0.00012 0.00075 0.00022 0.00097 2.09869 R17 2.70246 -0.00055 0.00121 0.00077 0.00225 2.70471 R18 2.09909 -0.00021 -0.00016 -0.00053 -0.00069 2.09840 R19 2.77262 -0.00061 0.00087 0.00030 0.00117 2.77378 R20 3.18813 -0.00269 0.01047 0.00157 0.01216 3.20030 A1 2.09455 -0.00007 0.00049 0.00024 0.00077 2.09532 A2 2.09591 -0.00005 0.00058 -0.00011 0.00044 2.09635 A3 2.09273 0.00012 -0.00106 -0.00013 -0.00121 2.09152 A4 2.10746 0.00006 -0.00110 -0.00021 -0.00164 2.10582 A5 2.08756 -0.00005 0.00082 -0.00007 0.00092 2.08848 A6 2.08815 -0.00001 0.00028 0.00028 0.00073 2.08888 A7 2.07794 -0.00001 0.00092 -0.00011 0.00111 2.07905 A8 2.04734 0.00008 0.00184 0.00136 0.00451 2.05186 A9 2.15782 -0.00007 -0.00279 -0.00127 -0.00569 2.15213 A10 2.09028 0.00028 -0.00071 0.00013 -0.00046 2.08982 A11 2.12307 0.00004 -0.00610 -0.00256 -0.00988 2.11319 A12 2.06982 -0.00032 0.00682 0.00244 0.01035 2.08017 A13 2.10671 -0.00013 -0.00001 -0.00008 -0.00036 2.10635 A14 2.08739 0.00013 -0.00113 -0.00019 -0.00118 2.08621 A15 2.08908 0.00000 0.00114 0.00027 0.00154 2.09063 A16 2.08941 -0.00013 0.00044 0.00003 0.00054 2.08995 A17 2.09517 0.00014 -0.00097 -0.00002 -0.00102 2.09415 A18 2.09860 -0.00001 0.00053 -0.00001 0.00048 2.09908 A19 1.90338 0.00013 -0.00025 0.00048 0.00089 1.90427 A20 2.04157 -0.00026 0.00185 -0.00020 -0.00059 2.04098 A21 1.92111 0.00001 0.00055 0.00187 0.00302 1.92413 A22 1.88451 0.00004 0.00109 -0.00042 0.00125 1.88576 A23 1.85191 -0.00027 0.00141 -0.00222 -0.00103 1.85088 A24 1.85183 0.00035 -0.00470 0.00021 -0.00371 1.84811 A25 1.96968 0.00006 0.00149 0.00036 0.00228 1.97195 A26 1.93887 -0.00041 -0.00363 -0.00210 -0.00663 1.93224 A27 1.95074 0.00001 0.00309 0.00151 0.00460 1.95534 A28 1.79083 0.00014 0.00174 0.00084 0.00295 1.79378 A29 1.89885 0.00007 -0.00401 -0.00121 -0.00528 1.89357 A30 1.90772 0.00014 0.00113 0.00052 0.00188 1.90961 A31 1.82958 0.00003 -0.00549 -0.00332 -0.00859 1.82099 A32 1.76995 0.00044 0.00547 0.00334 0.00645 1.77640 A33 1.90021 -0.00029 0.00145 0.00129 0.00324 1.90345 A34 2.04261 0.00017 -0.00200 0.00087 -0.00234 2.04027 D1 -0.00324 -0.00001 -0.00044 -0.00019 -0.00065 -0.00389 D2 -3.13875 -0.00002 -0.00062 -0.00017 -0.00079 -3.13955 D3 3.13700 0.00000 -0.00022 -0.00020 -0.00043 3.13657 D4 0.00148 -0.00001 -0.00040 -0.00017 -0.00057 0.00091 D5 -0.00179 -0.00001 0.00250 0.00083 0.00333 0.00154 D6 -3.14152 0.00000 0.00243 0.00096 0.00340 -3.13813 D7 3.14116 -0.00001 0.00228 0.00084 0.00311 -3.13892 D8 0.00143 -0.00001 0.00221 0.00096 0.00317 0.00460 D9 0.00397 0.00002 -0.00444 -0.00140 -0.00581 -0.00185 D10 -3.12414 -0.00001 -0.00179 0.00033 -0.00147 -3.12561 D11 3.13948 0.00003 -0.00427 -0.00142 -0.00568 3.13381 D12 0.01138 0.00000 -0.00161 0.00030 -0.00133 0.01005 D13 0.00028 -0.00001 0.00724 0.00234 0.00957 0.00984 D14 -3.13639 -0.00004 0.00626 0.00085 0.00706 -3.12933 D15 3.12748 0.00001 0.00444 0.00052 0.00505 3.13252 D16 -0.00919 -0.00002 0.00346 -0.00097 0.00254 -0.00665 D17 1.18597 0.00018 0.05185 0.02757 0.07962 1.26559 D18 -2.95345 0.00015 0.05448 0.02726 0.08160 -2.87185 D19 -0.83897 0.00043 0.04998 0.02892 0.07865 -0.76033 D20 -1.94146 0.00016 0.05461 0.02937 0.08410 -1.85736 D21 0.20230 0.00013 0.05724 0.02906 0.08608 0.28838 D22 2.31678 0.00041 0.05274 0.03072 0.08313 2.39990 D23 -0.00530 0.00000 -0.00529 -0.00173 -0.00702 -0.01232 D24 3.13664 0.00001 -0.00507 -0.00179 -0.00687 3.12977 D25 3.13152 0.00003 -0.00438 -0.00030 -0.00462 3.12690 D26 -0.00972 0.00004 -0.00416 -0.00036 -0.00447 -0.01419 D27 -2.65042 0.00017 -0.04537 -0.01716 -0.06242 -2.71284 D28 -0.65014 0.00013 -0.04460 -0.01723 -0.06158 -0.71172 D29 1.48580 0.00002 -0.04355 -0.01699 -0.06067 1.42514 D30 0.49604 0.00014 -0.04632 -0.01863 -0.06488 0.43116 D31 2.49632 0.00009 -0.04555 -0.01870 -0.06405 2.43228 D32 -1.65092 -0.00001 -0.04450 -0.01846 -0.06313 -1.71405 D33 0.00607 0.00001 0.00037 0.00013 0.00051 0.00658 D34 -3.13739 0.00000 0.00044 0.00001 0.00045 -3.13694 D35 -3.13588 -0.00001 0.00014 0.00019 0.00036 -3.13552 D36 0.00385 -0.00001 0.00022 0.00007 0.00029 0.00414 D37 -1.79495 0.00007 -0.07071 -0.03593 -0.10644 -1.90139 D38 0.18170 -0.00007 -0.06889 -0.03438 -0.10340 0.07830 D39 0.35851 0.00009 -0.06881 -0.03577 -0.10465 0.25386 D40 2.33516 -0.00005 -0.06699 -0.03422 -0.10161 2.23354 D41 2.33779 -0.00004 -0.06894 -0.03841 -0.10704 2.23075 D42 -1.96875 -0.00018 -0.06712 -0.03686 -0.10400 -2.07275 D43 1.12583 0.00000 0.01520 0.00369 0.01830 1.14413 D44 -3.04811 -0.00004 0.01619 0.00357 0.01944 -3.02867 D45 -1.03484 0.00017 0.01295 0.00283 0.01567 -1.01917 D46 -0.85023 -0.00027 0.03914 0.02040 0.06007 -0.79016 D47 1.07269 -0.00014 0.03593 0.01862 0.05448 1.12717 Item Value Threshold Converged? Maximum Force 0.002687 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.270086 0.001800 NO RMS Displacement 0.052410 0.001200 NO Predicted change in Energy=-2.116496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.660838 -2.423516 -1.648514 2 6 0 -1.956218 -2.373296 -0.448773 3 6 0 -1.468665 -1.145905 0.048469 4 6 0 -1.701192 0.029401 -0.684696 5 6 0 -2.422260 -0.031732 -1.890024 6 6 0 -2.896647 -1.248274 -2.373276 7 1 0 0.295730 -1.626357 1.147771 8 1 0 -3.029274 -3.376753 -2.026622 9 1 0 -1.774961 -3.290666 0.108230 10 6 0 -0.704572 -1.174666 1.330173 11 6 0 -1.189166 1.355758 -0.204808 12 1 0 -2.610322 0.884011 -2.450648 13 1 0 -3.450781 -1.288379 -3.310048 14 1 0 -1.773924 2.214280 -0.597723 15 16 0 -0.456918 0.426274 2.184684 16 8 0 0.971808 0.714099 2.010330 17 8 0 -1.356260 1.480557 1.211186 18 1 0 -0.120611 1.508750 -0.465245 19 1 0 -1.211623 -1.837234 2.065758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392261 0.000000 3 C 2.435840 1.411186 0.000000 4 C 2.804758 2.427685 1.404615 0.000000 5 C 2.415756 2.788785 2.430736 1.405878 0.000000 6 C 1.400742 2.419462 2.813266 2.431640 1.392319 7 H 4.146802 2.859744 2.133633 3.176030 4.377042 8 H 1.089666 2.155918 3.423184 3.894414 3.402395 9 H 2.150088 1.088427 2.167346 3.414238 3.877198 10 C 3.776133 2.483542 1.492458 2.550044 3.824450 11 C 4.305000 3.814936 2.529938 1.500562 2.507111 12 H 3.403778 3.878841 3.416068 2.162281 1.090069 13 H 2.161768 3.405534 3.902399 3.419076 2.157194 14 H 4.837347 4.593612 3.435344 2.187818 2.671133 15 S 5.260416 4.125602 2.838801 3.152628 4.547041 16 O 6.035551 4.914522 3.642035 3.857059 5.223861 17 O 5.012145 4.238821 2.874517 2.412302 3.611216 18 H 4.828623 4.294184 3.021316 2.175976 3.114590 19 H 4.029860 2.676686 2.147897 3.359911 4.513722 6 7 8 9 10 6 C 0.000000 7 H 4.767808 0.000000 8 H 2.160598 4.918974 0.000000 9 H 3.404030 2.852776 2.477561 0.000000 10 C 4.304201 1.112609 4.639127 2.667646 0.000000 11 C 3.794567 3.595469 5.394597 4.693656 2.999007 12 H 2.152814 5.262670 4.302259 4.967254 4.707933 13 H 1.089134 5.832900 2.487199 4.301413 5.393167 14 H 4.049985 4.699012 5.905701 5.550027 4.042926 15 S 5.434280 2.419704 6.230179 4.456966 1.831538 16 O 6.166997 2.584342 7.002907 5.215445 2.615396 17 O 4.761059 3.519376 6.072548 4.914916 2.736615 18 H 4.352947 3.550220 5.896301 5.108831 3.281045 19 H 4.784476 1.777437 4.735140 2.502345 1.112287 11 12 13 14 15 11 C 0.000000 12 H 2.699264 0.000000 13 H 4.663570 2.482784 0.000000 14 H 1.110578 2.429507 4.736789 0.000000 15 S 2.666420 5.131566 6.488092 3.559952 0.000000 16 O 3.160438 5.723709 7.202474 4.073270 1.467822 17 O 1.431270 3.916320 5.700490 1.996233 1.693525 18 H 1.110426 3.245117 5.196814 1.802434 2.882184 19 H 3.918057 5.455222 5.849305 4.881094 2.388973 16 17 18 19 16 O 0.000000 17 O 2.577981 0.000000 18 H 2.820163 2.082797 0.000000 19 H 3.358533 3.429133 4.334962 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 -3.033023 -0.883730 0.024505 2 6 0 -1.768713 -1.466049 0.053048 3 6 0 -0.607074 -0.667342 -0.011057 4 6 0 -0.741060 0.727597 -0.106647 5 6 0 -2.022561 1.305451 -0.124922 6 6 0 -3.162407 0.508218 -0.063926 7 1 0 0.868928 -1.868398 -0.976081 8 1 0 -3.924134 -1.509224 0.069799 9 1 0 -1.675609 -2.548423 0.119923 10 6 0 0.712275 -1.364862 0.003618 11 6 0 0.464134 1.617375 -0.193185 12 1 0 -2.122455 2.389098 -0.188014 13 1 0 -4.151954 0.962807 -0.082912 14 1 0 0.267160 2.650278 0.164162 15 16 0 2.188647 -0.340338 0.357462 16 8 0 2.894787 -0.264552 -0.927109 17 8 0 1.491559 1.165698 0.695026 18 1 0 0.867537 1.672996 -1.226248 19 1 0 0.711987 -2.172847 0.768042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3617405 0.6914440 0.5705202 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 341.1360209702 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002087 0.002045 -0.001532 Ang= 0.38 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) = -0.780146388011E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 0.9977 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 -0.000295897 -0.000406627 -0.000500771 2 6 0.000222497 0.001373932 0.001023342 3 6 0.000798351 -0.000925441 0.001882911 4 6 0.000048496 -0.001940324 -0.000322061 5 6 0.000912277 0.001542007 0.000878592 6 6 -0.000522287 -0.000609423 -0.000612920 7 1 0.000088072 -0.000056357 0.000004564 8 1 0.000118432 0.000159894 0.000218315 9 1 -0.000032726 -0.000047374 0.000098599 10 6 -0.002624370 -0.000520074 -0.000882792 11 6 0.000056075 0.002456181 0.000516149 12 1 0.000030449 -0.000146542 -0.000082026 13 1 0.000218238 0.000129109 0.000296603 14 1 -0.000059659 -0.000420784 0.000436526 15 16 -0.001827046 0.003501848 -0.002897738 16 8 -0.001467757 0.000087699 -0.000099965 17 8 0.003292952 -0.004069317 0.001461028 18 1 -0.000249036 -0.000365898 0.000020041 19 1 0.001292940 0.000257490 -0.001438397 ------------------------------------------------------------------- Cartesian Forces: Max 0.004069317 RMS 0.001270543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005270175 RMS 0.000727300 Search for a local minimum. Step number 24 out of a maximum of 111 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 22 23 24 DE= -2.33D-05 DEPred=-2.12D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 3.7540D+00 1.1164D+00 Trust test= 1.10D+00 RLast= 3.72D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00019 0.00498 0.00911 0.01985 0.02029 Eigenvalues --- 0.02123 0.02154 0.02199 0.02267 0.02391 Eigenvalues --- 0.02569 0.04348 0.05129 0.06466 0.06928 Eigenvalues --- 0.08768 0.10225 0.10994 0.11607 0.12312 Eigenvalues --- 0.13720 0.15894 0.16000 0.16024 0.16134 Eigenvalues --- 0.17948 0.19971 0.21951 0.22236 0.23527 Eigenvalues --- 0.24205 0.25174 0.31007 0.33549 0.33677 Eigenvalues --- 0.33689 0.33781 0.35616 0.37197 0.38208 Eigenvalues --- 0.39106 0.40083 0.40911 0.42927 0.43670 Eigenvalues --- 0.48134 0.48511 0.52875 0.57345 0.70614 Eigenvalues --- 2.51081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.47492108D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42829 0.13439 1.44191 0.00000 -1.00459 Iteration 1 RMS(Cart)= 0.00067313 RMS(Int)= 0.00016375 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00016375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63099 0.00048 -0.00012 -0.00005 -0.00013 2.63086 R2 2.64702 0.00023 -0.00009 -0.00014 -0.00015 2.64687 R3 2.05917 -0.00026 -0.00026 0.00036 0.00009 2.05926 R4 2.66676 -0.00133 -0.00022 0.00047 0.00021 2.66697 R5 2.05683 0.00008 0.00007 -0.00012 -0.00005 2.05678 R6 2.65434 -0.00042 -0.00023 0.00056 0.00021 2.65455 R7 2.82034 -0.00286 0.00068 -0.00024 0.00038 2.82072 R8 2.65672 -0.00092 0.00021 -0.00006 0.00011 2.65684 R9 2.83565 0.00052 -0.00077 0.00075 0.00000 2.83565 R10 2.63110 0.00072 -0.00006 -0.00019 -0.00021 2.63089 R11 2.05993 -0.00009 -0.00018 0.00023 0.00005 2.05998 R12 2.05817 -0.00037 -0.00024 0.00036 0.00012 2.05828 R13 2.10253 0.00010 -0.00135 0.00148 0.00013 2.10265 R14 3.46110 0.00025 -0.00046 0.00034 -0.00015 3.46096 R15 2.10192 -0.00169 -0.00021 0.00060 0.00039 2.10231 R16 2.09869 -0.00045 -0.00029 0.00046 0.00016 2.09885 R17 2.70471 -0.00142 -0.00087 0.00098 0.00017 2.70488 R18 2.09840 -0.00029 0.00073 -0.00079 -0.00006 2.09834 R19 2.77378 -0.00140 -0.00034 0.00054 0.00020 2.77398 R20 3.20030 -0.00527 -0.00121 0.00180 0.00063 3.20093 A1 2.09532 -0.00015 -0.00026 0.00029 0.00004 2.09537 A2 2.09635 -0.00007 0.00017 -0.00011 0.00005 2.09640 A3 2.09152 0.00022 0.00009 -0.00018 -0.00010 2.09142 A4 2.10582 0.00006 0.00030 -0.00020 -0.00001 2.10581 A5 2.08848 0.00000 0.00009 -0.00017 -0.00001 2.08846 A6 2.08888 -0.00006 -0.00040 0.00036 0.00002 2.08890 A7 2.07905 0.00011 0.00010 -0.00020 -0.00002 2.07903 A8 2.05186 0.00016 -0.00217 0.00166 -0.00007 2.05179 A9 2.15213 -0.00027 0.00210 -0.00149 0.00009 2.15222 A10 2.08982 0.00054 -0.00031 0.00005 -0.00021 2.08961 A11 2.11319 0.00024 0.00306 -0.00248 0.00014 2.11333 A12 2.08017 -0.00078 -0.00276 0.00243 0.00007 2.08024 A13 2.10635 -0.00034 0.00022 0.00003 0.00015 2.10650 A14 2.08621 0.00029 0.00007 -0.00031 -0.00019 2.08601 A15 2.09063 0.00005 -0.00029 0.00028 0.00005 2.09067 A16 2.08995 -0.00022 0.00000 0.00001 0.00003 2.08998 A17 2.09415 0.00023 -0.00003 -0.00003 -0.00007 2.09408 A18 2.09908 -0.00001 0.00004 0.00001 0.00004 2.09912 A19 1.90427 0.00011 -0.00094 0.00089 0.00014 1.90441 A20 2.04098 -0.00051 0.00196 -0.00128 -0.00002 2.04097 A21 1.92413 0.00000 -0.00267 0.00253 0.00006 1.92419 A22 1.88576 0.00025 0.00055 -0.00109 -0.00036 1.88540 A23 1.85088 -0.00036 0.00325 -0.00315 0.00004 1.85092 A24 1.84811 0.00051 -0.00190 0.00180 0.00014 1.84825 A25 1.97195 0.00013 -0.00030 -0.00021 -0.00034 1.97161 A26 1.93224 -0.00074 0.00275 -0.00168 0.00070 1.93294 A27 1.95534 -0.00005 -0.00157 0.00179 0.00022 1.95556 A28 1.79378 0.00021 -0.00098 0.00081 -0.00003 1.79375 A29 1.89357 0.00023 0.00105 -0.00133 -0.00031 1.89326 A30 1.90961 0.00025 -0.00093 0.00054 -0.00029 1.90931 A31 1.82099 0.00032 0.00332 -0.00386 -0.00046 1.82053 A32 1.77640 0.00067 -0.00121 0.00249 0.00053 1.77693 A33 1.90345 -0.00072 -0.00183 0.00216 0.00049 1.90394 A34 2.04027 0.00052 0.00008 0.00072 0.00037 2.04064 D1 -0.00389 -0.00001 0.00012 -0.00012 0.00000 -0.00389 D2 -3.13955 -0.00003 -0.00005 0.00001 -0.00005 -3.13959 D3 3.13657 0.00000 0.00024 -0.00024 0.00000 3.13656 D4 0.00091 -0.00002 0.00006 -0.00011 -0.00005 0.00086 D5 0.00154 -0.00002 -0.00039 0.00050 0.00011 0.00165 D6 -3.13813 -0.00001 -0.00062 0.00073 0.00012 -3.13801 D7 -3.13892 -0.00004 -0.00050 0.00062 0.00011 -3.13880 D8 0.00460 -0.00003 -0.00073 0.00085 0.00012 0.00472 D9 -0.00185 0.00006 0.00072 -0.00099 -0.00027 -0.00211 D10 -3.12561 -0.00001 -0.00140 0.00111 -0.00030 -3.12591 D11 3.13381 0.00007 0.00090 -0.00112 -0.00022 3.13359 D12 0.01005 0.00001 -0.00122 0.00098 -0.00026 0.00979 D13 0.00984 -0.00006 -0.00129 0.00171 0.00042 0.01027 D14 -3.12933 -0.00013 0.00076 -0.00068 0.00006 -3.12927 D15 3.13252 0.00002 0.00092 -0.00048 0.00046 3.13298 D16 -0.00665 -0.00006 0.00297 -0.00288 0.00010 -0.00655 D17 1.26559 0.00023 -0.02586 0.02623 0.00044 1.26603 D18 -2.87185 0.00028 -0.02445 0.02454 0.00006 -2.87178 D19 -0.76033 0.00059 -0.02773 0.02808 0.00028 -0.76005 D20 -1.85736 0.00015 -0.02805 0.02841 0.00040 -1.85696 D21 0.28838 0.00021 -0.02664 0.02673 0.00003 0.28841 D22 2.39990 0.00052 -0.02992 0.03026 0.00024 2.40014 D23 -0.01232 0.00003 0.00104 -0.00136 -0.00032 -0.01264 D24 3.12977 0.00004 0.00118 -0.00149 -0.00031 3.12946 D25 3.12690 0.00010 -0.00095 0.00098 0.00003 3.12693 D26 -0.01419 0.00011 -0.00081 0.00085 0.00004 -0.01415 D27 -2.71284 0.00041 0.01307 -0.01271 0.00041 -2.71243 D28 -0.71172 0.00028 0.01344 -0.01292 0.00061 -0.71111 D29 1.42514 0.00003 0.01312 -0.01217 0.00090 1.42603 D30 0.43116 0.00033 0.01510 -0.01509 0.00005 0.43121 D31 2.43228 0.00020 0.01547 -0.01529 0.00025 2.43253 D32 -1.71405 -0.00004 0.01515 -0.01455 0.00054 -1.71351 D33 0.00658 0.00001 -0.00020 0.00024 0.00005 0.00663 D34 -3.13694 0.00000 0.00003 0.00001 0.00005 -3.13690 D35 -3.13552 0.00000 -0.00034 0.00038 0.00004 -3.13547 D36 0.00414 -0.00001 -0.00011 0.00014 0.00004 0.00418 D37 -1.90139 0.00018 0.03144 -0.03292 -0.00141 -1.90280 D38 0.07830 -0.00025 0.03015 -0.03097 -0.00084 0.07745 D39 0.25386 0.00016 0.03205 -0.03357 -0.00153 0.25232 D40 2.23354 -0.00027 0.03076 -0.03162 -0.00096 2.23258 D41 2.23075 0.00012 0.03513 -0.03680 -0.00158 2.22917 D42 -2.07275 -0.00032 0.03384 -0.03485 -0.00101 -2.07376 D43 1.14413 0.00000 -0.00291 0.00123 -0.00191 1.14223 D44 -3.02867 -0.00008 -0.00248 0.00062 -0.00198 -3.03065 D45 -1.01917 0.00039 -0.00215 -0.00027 -0.00247 -1.02164 D46 -0.79016 -0.00043 -0.01736 0.01907 0.00188 -0.78828 D47 1.12717 -0.00003 -0.01483 0.01662 0.00177 1.12895 Item Value Threshold Converged? Maximum Force 0.005270 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.003616 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-1.026400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.660790 -2.423536 -1.648566 2 6 0 -1.956092 -2.373341 -0.448951 3 6 0 -1.468584 -1.145838 0.048375 4 6 0 -1.701063 0.029534 -0.684917 5 6 0 -2.422474 -0.031869 -1.890097 6 6 0 -2.896815 -1.248358 -2.373212 7 1 0 0.295974 -1.625974 1.148188 8 1 0 -3.029199 -3.376800 -2.026778 9 1 0 -1.774732 -3.290718 0.107957 10 6 0 -0.704612 -1.174665 1.330384 11 6 0 -1.189147 1.355998 -0.205209 12 1 0 -2.610746 0.883911 -2.450644 13 1 0 -3.451176 -1.288558 -3.309918 14 1 0 -1.774459 2.214226 -0.598187 15 16 0 -0.457169 0.426173 2.184979 16 8 0 0.972161 0.712517 2.012243 17 8 0 -1.355192 1.481607 1.210927 18 1 0 -0.120871 1.509620 -0.466292 19 1 0 -1.211708 -1.837577 2.065943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392191 0.000000 3 C 2.435872 1.411298 0.000000 4 C 2.804861 2.427865 1.404728 0.000000 5 C 2.415617 2.788711 2.430742 1.405939 0.000000 6 C 1.400665 2.419365 2.813261 2.431701 1.392209 7 H 4.147335 2.860282 2.133961 3.176341 4.377478 8 H 1.089716 2.155928 3.423298 3.894566 3.402258 9 H 2.149995 1.088401 2.167438 3.414403 3.877098 10 C 3.776302 2.483759 1.492660 2.550382 3.824727 11 C 4.305100 3.815178 2.530133 1.500561 2.507213 12 H 3.403680 3.878794 3.416066 2.162239 1.090097 13 H 2.161707 3.405461 3.902457 3.419194 2.157171 14 H 4.837118 4.593586 3.435350 2.187644 2.670935 15 S 5.260500 4.125729 2.838884 3.152919 4.547359 16 O 6.036115 4.914739 3.642458 3.858402 5.225506 17 O 5.013126 4.239918 2.875387 2.412958 3.611932 18 H 4.828941 4.294849 3.022030 2.176111 3.114608 19 H 4.029983 2.676909 2.148272 3.360477 4.514066 6 7 8 9 10 6 C 0.000000 7 H 4.768307 0.000000 8 H 2.160510 4.919611 0.000000 9 H 3.403896 2.853292 2.477538 0.000000 10 C 4.304394 1.112676 4.639357 2.667801 0.000000 11 C 3.794607 3.595751 5.394745 4.693927 2.999512 12 H 2.152766 5.263092 4.302141 4.967181 4.708212 13 H 1.089197 5.833497 2.487020 4.301277 5.393421 14 H 4.049677 4.699325 5.905490 5.550049 4.043333 15 S 5.434431 2.419395 6.230316 4.457047 1.831460 16 O 6.168162 2.583091 7.003362 5.215133 2.614948 17 O 4.761866 3.519567 6.073644 4.916059 2.737390 18 H 4.353005 3.551374 5.896659 5.109624 3.282405 19 H 4.784649 1.777683 4.735277 2.502463 1.112496 11 12 13 14 15 11 C 0.000000 12 H 2.699220 0.000000 13 H 4.663654 2.482800 0.000000 14 H 1.110665 2.429138 4.736492 0.000000 15 S 2.667089 5.131903 6.488318 3.560674 0.000000 16 O 3.162659 5.725728 7.203861 4.075953 1.467928 17 O 1.431360 3.916728 5.701316 1.996349 1.693860 18 H 1.110395 3.244787 5.196820 1.802281 2.883781 19 H 3.918872 5.455581 5.849489 4.881740 2.389156 16 17 18 19 16 O 0.000000 17 O 2.578794 0.000000 18 H 2.823691 2.082641 0.000000 19 H 3.357848 3.430542 4.336573 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 -3.033001 -0.884169 0.024603 2 6 0 -1.768650 -1.466239 0.053022 3 6 0 -0.607068 -0.667253 -0.011101 4 6 0 -0.741353 0.727756 -0.106912 5 6 0 -2.023140 1.305134 -0.124847 6 6 0 -3.162690 0.507680 -0.063707 7 1 0 0.869724 -1.868087 -0.975917 8 1 0 -3.924071 -1.509806 0.069902 9 1 0 -1.675370 -2.548574 0.119853 10 6 0 0.712546 -1.364696 0.003849 11 6 0 0.463535 1.617936 -0.193561 12 1 0 -2.123265 2.388796 -0.187810 13 1 0 -4.152426 0.962015 -0.082480 14 1 0 0.265933 2.650698 0.164118 15 16 0 2.188656 -0.339960 0.357770 16 8 0 2.895579 -0.266263 -0.926614 17 8 0 1.492060 1.167001 0.693899 18 1 0 0.866558 1.674421 -1.226691 19 1 0 0.712234 -2.172901 0.768343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3612091 0.6913282 0.5703720 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 341.1140927917 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 0.000002 -0.000047 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780059478330E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9977 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 -0.000311467 -0.000503705 -0.000509502 2 6 0.000280665 0.001469973 0.001104000 3 6 0.000832860 -0.000915049 0.001918502 4 6 0.000039915 -0.002069235 -0.000189842 5 6 0.000975197 0.001666192 0.000928779 6 6 -0.000574983 -0.000605820 -0.000705605 7 1 0.000043931 -0.000066847 -0.000008886 8 1 0.000126161 0.000169782 0.000231772 9 1 -0.000026033 -0.000050867 0.000113221 10 6 -0.002729946 -0.000552196 -0.000983504 11 6 0.000055296 0.002503271 0.000559834 12 1 0.000030901 -0.000154632 -0.000085633 13 1 0.000229734 0.000136002 0.000314319 14 1 -0.000048471 -0.000435233 0.000469588 15 16 -0.001788279 0.003614792 -0.002973160 16 8 -0.001582042 0.000105679 -0.000099873 17 8 0.003349141 -0.004239632 0.001420545 18 1 -0.000239350 -0.000398432 0.000016940 19 1 0.001336771 0.000325956 -0.001521497 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239632 RMS 0.001315830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005451681 RMS 0.000763338 Search for a local minimum. Step number 25 out of a maximum of 111 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 22 23 24 25 DE= 8.69D-06 DEPred=-1.03D-05 R=-8.47D-01 Trust test=-8.47D-01 RLast= 6.01D-03 DXMaxT set to 1.12D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00023 0.00624 0.00823 0.01988 0.02031 Eigenvalues --- 0.02123 0.02154 0.02199 0.02273 0.02457 Eigenvalues --- 0.02574 0.04520 0.05129 0.06497 0.06961 Eigenvalues --- 0.08337 0.10267 0.10948 0.11632 0.12350 Eigenvalues --- 0.13688 0.15722 0.15979 0.16000 0.16137 Eigenvalues --- 0.17918 0.19137 0.21934 0.21995 0.23357 Eigenvalues --- 0.23898 0.24671 0.30249 0.33220 0.33675 Eigenvalues --- 0.33685 0.33779 0.35506 0.36135 0.37748 Eigenvalues --- 0.39079 0.39451 0.40248 0.43002 0.43424 Eigenvalues --- 0.44819 0.48449 0.48606 0.53260 0.62961 Eigenvalues --- 0.72342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.06346875D-04. DidBck=T Rises=F RFO-DIIS coefs: -4.01729 2.17942 4.76742 0.00000 -1.92955 Iteration 1 RMS(Cart)= 0.00800477 RMS(Int)= 0.00026043 Iteration 2 RMS(Cart)= 0.00006280 RMS(Int)= 0.00025387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63086 0.00053 0.00108 0.00035 0.00148 2.63234 R2 2.64687 0.00032 0.00001 0.00151 0.00165 2.64853 R3 2.05926 -0.00027 -0.00180 0.00066 -0.00114 2.05813 R4 2.66697 -0.00143 -0.00252 0.00025 -0.00233 2.66463 R5 2.05678 0.00010 0.00082 -0.00022 0.00059 2.05737 R6 2.65455 -0.00056 -0.00159 -0.00081 -0.00257 2.65198 R7 2.82072 -0.00307 -0.00278 -0.00191 -0.00479 2.81593 R8 2.65684 -0.00095 -0.00067 -0.00071 -0.00144 2.65540 R9 2.83565 0.00048 0.00054 -0.00033 0.00025 2.83590 R10 2.63089 0.00080 0.00200 0.00031 0.00238 2.63327 R11 2.05998 -0.00009 -0.00095 0.00033 -0.00062 2.05936 R12 2.05828 -0.00039 -0.00209 0.00066 -0.00143 2.05685 R13 2.10265 0.00007 -0.00318 0.00204 -0.00114 2.10151 R14 3.46096 0.00025 -0.00208 0.00350 0.00137 3.46233 R15 2.10231 -0.00181 -0.00620 0.00148 -0.00472 2.09759 R16 2.09885 -0.00048 -0.00225 0.00026 -0.00199 2.09686 R17 2.70488 -0.00155 -0.00475 0.00307 -0.00161 2.70327 R18 2.09834 -0.00029 0.00187 -0.00134 0.00053 2.09887 R19 2.77398 -0.00151 -0.00281 0.00050 -0.00231 2.77168 R20 3.20093 -0.00545 -0.01817 0.00965 -0.00844 3.19249 A1 2.09537 -0.00018 -0.00148 0.00097 -0.00048 2.09488 A2 2.09640 -0.00007 -0.00050 -0.00015 -0.00066 2.09574 A3 2.09142 0.00025 0.00198 -0.00083 0.00114 2.09256 A4 2.10581 0.00006 0.00256 -0.00235 0.00005 2.10586 A5 2.08846 0.00001 -0.00097 0.00099 0.00010 2.08857 A6 2.08890 -0.00007 -0.00159 0.00136 -0.00015 2.08874 A7 2.07903 0.00016 -0.00132 0.00129 0.00011 2.07914 A8 2.05179 0.00013 -0.00866 0.00889 0.00091 2.05270 A9 2.15222 -0.00029 0.01009 -0.01031 -0.00103 2.15119 A10 2.08961 0.00058 0.00113 0.00133 0.00254 2.09215 A11 2.11333 0.00026 0.01545 -0.01671 -0.00194 2.11139 A12 2.08024 -0.00084 -0.01659 0.01538 -0.00061 2.07963 A13 2.10650 -0.00036 0.00014 -0.00180 -0.00182 2.10469 A14 2.08601 0.00031 0.00228 -0.00001 0.00235 2.08836 A15 2.09067 0.00005 -0.00242 0.00181 -0.00053 2.09014 A16 2.08998 -0.00025 -0.00086 0.00047 -0.00036 2.08962 A17 2.09408 0.00026 0.00148 -0.00061 0.00085 2.09493 A18 2.09912 0.00000 -0.00061 0.00014 -0.00049 2.09863 A19 1.90441 0.00008 -0.00360 0.00131 -0.00201 1.90240 A20 2.04097 -0.00049 0.00502 -0.00409 -0.00016 2.04081 A21 1.92419 -0.00001 -0.00733 0.00706 0.00004 1.92423 A22 1.88540 0.00028 0.00042 0.00320 0.00392 1.88933 A23 1.85092 -0.00035 0.00494 -0.00565 -0.00081 1.85011 A24 1.84825 0.00051 0.00096 -0.00227 -0.00097 1.84729 A25 1.97161 0.00014 -0.00167 0.00556 0.00415 1.97576 A26 1.93294 -0.00076 0.00799 -0.01636 -0.00894 1.92400 A27 1.95556 -0.00005 -0.00821 0.00587 -0.00233 1.95323 A28 1.79375 0.00020 -0.00486 0.00506 0.00045 1.79421 A29 1.89326 0.00025 0.00891 -0.00523 0.00363 1.89690 A30 1.90931 0.00027 -0.00174 0.00514 0.00350 1.91281 A31 1.82053 0.00037 0.01614 -0.01143 0.00478 1.82531 A32 1.77693 0.00063 -0.00989 0.00493 -0.00610 1.77083 A33 1.90394 -0.00076 -0.00881 0.00345 -0.00508 1.89885 A34 2.04064 0.00053 0.00158 -0.00522 -0.00437 2.03628 D1 -0.00389 -0.00001 0.00098 -0.00097 0.00000 -0.00389 D2 -3.13959 -0.00003 0.00122 -0.00068 0.00051 -3.13908 D3 3.13656 0.00000 0.00083 -0.00075 0.00008 3.13664 D4 0.00086 -0.00001 0.00106 -0.00046 0.00059 0.00145 D5 0.00165 -0.00002 -0.00515 0.00363 -0.00151 0.00015 D6 -3.13801 -0.00002 -0.00549 0.00403 -0.00145 -3.13946 D7 -3.13880 -0.00004 -0.00500 0.00341 -0.00158 -3.14039 D8 0.00472 -0.00003 -0.00534 0.00381 -0.00152 0.00320 D9 -0.00211 0.00006 0.00932 -0.00592 0.00339 0.00127 D10 -3.12591 0.00000 0.00238 0.00194 0.00427 -3.12164 D11 3.13359 0.00007 0.00908 -0.00621 0.00288 3.13646 D12 0.00979 0.00001 0.00214 0.00165 0.00376 0.01355 D13 0.01027 -0.00006 -0.01538 0.01013 -0.00524 0.00503 D14 -3.12927 -0.00013 -0.00851 0.00684 -0.00167 -3.13094 D15 3.13298 0.00001 -0.00822 0.00200 -0.00615 3.12683 D16 -0.00655 -0.00006 -0.00135 -0.00128 -0.00259 -0.00914 D17 1.26603 0.00021 -0.12482 0.12301 -0.00169 1.26435 D18 -2.87178 0.00029 -0.12354 0.12537 0.00181 -2.86997 D19 -0.76005 0.00060 -0.12454 0.12507 0.00043 -0.75961 D20 -1.85696 0.00014 -0.13194 0.13109 -0.00078 -1.85774 D21 0.28841 0.00022 -0.13066 0.13345 0.00272 0.29113 D22 2.40014 0.00053 -0.13166 0.13314 0.00134 2.40149 D23 -0.01264 0.00003 0.01141 -0.00759 0.00381 -0.00883 D24 3.12946 0.00004 0.01131 -0.00757 0.00374 3.13320 D25 3.12693 0.00010 0.00473 -0.00440 0.00031 3.12724 D26 -0.01415 0.00011 0.00463 -0.00438 0.00024 -0.01391 D27 -2.71243 0.00042 0.08662 -0.09153 -0.00482 -2.71725 D28 -0.71111 0.00026 0.08467 -0.09230 -0.00746 -0.71857 D29 1.42603 0.00002 0.08239 -0.09332 -0.01099 1.41504 D30 0.43121 0.00035 0.09343 -0.09478 -0.00129 0.42992 D31 2.43253 0.00020 0.09147 -0.09555 -0.00393 2.42860 D32 -1.71351 -0.00004 0.08919 -0.09657 -0.00745 -1.72097 D33 0.00663 0.00001 -0.00107 0.00065 -0.00041 0.00622 D34 -3.13690 0.00000 -0.00073 0.00024 -0.00047 -3.13737 D35 -3.13547 0.00000 -0.00097 0.00063 -0.00034 -3.13582 D36 0.00418 -0.00001 -0.00062 0.00022 -0.00040 0.00378 D37 -1.90280 0.00019 0.16822 -0.15458 0.01375 -1.88906 D38 0.07745 -0.00027 0.16050 -0.15289 0.00758 0.08503 D39 0.25232 0.00018 0.16737 -0.15316 0.01419 0.26651 D40 2.23258 -0.00029 0.15965 -0.15147 0.00802 2.24060 D41 2.22917 0.00014 0.17367 -0.15926 0.01457 2.24374 D42 -2.07376 -0.00032 0.16595 -0.15757 0.00840 -2.06536 D43 1.14223 0.00003 -0.01389 0.03737 0.02315 1.16537 D44 -3.03065 -0.00006 -0.01473 0.03880 0.02391 -3.00674 D45 -1.02164 0.00043 -0.00772 0.03749 0.02974 -0.99190 D46 -0.78828 -0.00045 -0.10130 0.07939 -0.02161 -0.80989 D47 1.12895 -0.00002 -0.09077 0.07004 -0.02072 1.10823 Item Value Threshold Converged? Maximum Force 0.005452 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.037340 0.001800 NO RMS Displacement 0.008020 0.001200 NO Predicted change in Energy=-6.253493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662232 -2.423173 -1.647430 2 6 0 -1.958413 -2.372652 -0.446402 3 6 0 -1.469513 -1.146508 0.049407 4 6 0 -1.702119 0.027858 -0.682849 5 6 0 -2.419523 -0.030412 -1.889687 6 6 0 -2.894977 -1.247453 -2.373945 7 1 0 0.294973 -1.627499 1.140921 8 1 0 -3.031628 -3.376043 -2.023936 9 1 0 -1.778936 -3.289877 0.111976 10 6 0 -0.703405 -1.174464 1.327206 11 6 0 -1.188892 1.353078 -0.200690 12 1 0 -2.604896 0.884807 -2.451474 13 1 0 -3.446645 -1.286599 -3.311405 14 1 0 -1.767160 2.214906 -0.593240 15 16 0 -0.456262 0.427276 2.181752 16 8 0 0.966073 0.731204 1.992484 17 8 0 -1.368872 1.468505 1.213748 18 1 0 -0.117161 1.499171 -0.452976 19 1 0 -1.207110 -1.835772 2.062764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392975 0.000000 3 C 2.435510 1.410064 0.000000 4 C 2.803531 2.425704 1.403367 0.000000 5 C 2.417209 2.789584 2.430694 1.405177 0.000000 6 C 1.401539 2.420464 2.813321 2.430872 1.393467 7 H 4.141624 2.855275 2.129827 3.170917 4.370784 8 H 1.089115 2.155736 3.421956 3.892641 3.403812 9 H 2.151022 1.088715 2.166492 3.412479 3.878288 10 C 3.774220 2.481207 1.490125 2.546238 3.821298 11 C 4.303934 3.812296 2.527691 1.500695 2.506234 12 H 3.404776 3.879341 3.416100 2.162730 1.089767 13 H 2.162387 3.406257 3.901761 3.417671 2.157375 14 H 4.839859 4.593890 3.435213 2.189849 2.673538 15 S 5.258706 4.123500 2.837317 3.149227 4.543180 16 O 6.030229 4.912709 3.637778 3.843351 5.207070 17 O 5.000427 4.225890 2.864282 2.404911 3.603045 18 H 4.825856 4.287338 3.013447 2.174786 3.115227 19 H 4.028394 2.673689 2.144189 3.355077 4.511224 6 7 8 9 10 6 C 0.000000 7 H 4.761775 0.000000 8 H 2.161498 4.913247 0.000000 9 H 3.405415 2.850145 2.477657 0.000000 10 C 4.301958 1.112071 4.636564 2.666181 0.000000 11 C 3.794275 3.589653 5.393003 4.690729 2.993097 12 H 2.153297 5.256064 4.303455 4.968045 4.704751 13 H 1.088439 5.825729 2.489094 4.302780 5.390237 14 H 4.053494 4.692949 5.908001 5.549784 4.038256 15 S 5.431982 2.422763 6.227805 4.455408 1.832184 16 O 6.155363 2.595961 6.998766 5.219241 2.619412 17 O 4.751523 3.515526 6.059455 4.901454 2.727820 18 H 4.353198 3.533613 5.893195 5.100554 3.265127 19 H 4.783242 1.774662 4.733119 2.499396 1.109997 11 12 13 14 15 11 C 0.000000 12 H 2.700069 0.000000 13 H 4.662820 2.482544 0.000000 14 H 1.109611 2.433927 4.740214 0.000000 15 S 2.658925 5.127645 6.484946 3.551711 0.000000 16 O 3.136975 5.702997 7.188522 4.044490 1.466708 17 O 1.430507 3.911817 5.690760 1.995232 1.689393 18 H 1.110675 3.249656 5.197749 1.804009 2.864566 19 H 3.910540 5.452862 5.847974 4.876064 2.387325 16 17 18 19 16 O 0.000000 17 O 2.569439 0.000000 18 H 2.782704 2.084632 0.000000 19 H 3.364080 3.415442 4.317266 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 -3.032991 -0.879209 0.024341 2 6 0 -1.769080 -1.464058 0.053659 3 6 0 -0.606902 -0.668192 -0.011287 4 6 0 -0.738054 0.725911 -0.104652 5 6 0 -2.016492 1.308717 -0.126020 6 6 0 -3.159335 0.513710 -0.065818 7 1 0 0.860972 -1.868001 -0.981837 8 1 0 -3.924394 -1.503268 0.070417 9 1 0 -1.677802 -2.546823 0.121410 10 6 0 0.709593 -1.366196 -0.001032 11 6 0 0.470583 1.611362 -0.189853 12 1 0 -2.114123 2.392175 -0.190679 13 1 0 -4.146888 0.970878 -0.086721 14 1 0 0.280471 2.645814 0.163704 15 16 0 2.187971 -0.344098 0.354792 16 8 0 2.887394 -0.246270 -0.930693 17 8 0 1.485313 1.151236 0.707343 18 1 0 0.878736 1.657412 -1.221787 19 1 0 0.709907 -2.174611 0.759598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3680715 0.6927483 0.5721640 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 341.3823101492 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001899 0.000015 0.000509 Ang= -0.23 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) = -0.780685555330E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9977 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 -0.000138539 0.000599782 -0.000405980 2 6 -0.000374529 0.000372023 0.000197865 3 6 0.000340916 -0.001161460 0.001419886 4 6 0.000180783 -0.000428215 -0.001696009 5 6 0.000236035 0.000233022 0.000316089 6 6 0.000022190 -0.000631882 0.000356868 7 1 0.000528600 0.000051863 0.000164715 8 1 0.000032605 0.000043544 0.000064286 9 1 -0.000096154 0.000002064 -0.000054483 10 6 -0.001347120 -0.000268652 0.000164854 11 6 -0.000023407 0.001875895 0.000067802 12 1 0.000026520 -0.000053323 -0.000041528 13 1 0.000086900 0.000051931 0.000090048 14 1 -0.000180963 -0.000268699 0.000082555 15 16 -0.002171934 0.002208301 -0.001838033 16 8 -0.000217066 -0.000047815 -0.000123731 17 8 0.002631153 -0.002107451 0.001728570 18 1 -0.000332036 -0.000017912 0.000047823 19 1 0.000796046 -0.000453015 -0.000541596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631153 RMS 0.000865609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003130161 RMS 0.000431116 Search for a local minimum. Step number 26 out of a maximum of 111 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 22 23 24 25 26 DE= -6.26D-05 DEPred=-6.25D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 1.8770D+00 2.0296D-01 Trust test= 1.00D+00 RLast= 6.77D-02 DXMaxT set to 1.12D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00774 0.00846 0.01991 0.02027 Eigenvalues --- 0.02124 0.02154 0.02199 0.02276 0.02485 Eigenvalues --- 0.02633 0.04397 0.05105 0.06432 0.07088 Eigenvalues --- 0.08638 0.10288 0.10862 0.11562 0.12364 Eigenvalues --- 0.13767 0.15797 0.15981 0.16000 0.16135 Eigenvalues --- 0.17845 0.19559 0.21982 0.22287 0.23509 Eigenvalues --- 0.24595 0.24880 0.30097 0.33433 0.33676 Eigenvalues --- 0.33688 0.33780 0.35961 0.36565 0.37775 Eigenvalues --- 0.39159 0.40096 0.42228 0.43277 0.44032 Eigenvalues --- 0.47707 0.48604 0.51744 0.56327 0.62774 Eigenvalues --- 0.74163 Eigenvalue 1 is 5.56D-05 Eigenvector: D41 D37 D42 D38 D39 1 0.28137 0.28092 0.27851 0.27806 0.27737 D40 D21 D20 D22 D18 1 0.27451 -0.23923 -0.23097 -0.22851 -0.22597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.27528866D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.16309 -0.72390 0.00000 1.56081 0.00000 Iteration 1 RMS(Cart)= 0.13305682 RMS(Int)= 0.04931684 Iteration 2 RMS(Cart)= 0.06331703 RMS(Int)= 0.00445425 Iteration 3 RMS(Cart)= 0.00308201 RMS(Int)= 0.00368161 Iteration 4 RMS(Cart)= 0.00000618 RMS(Int)= 0.00368161 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00368161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63234 0.00003 -0.00007 0.00000 0.00069 2.63303 R2 2.64853 -0.00065 -0.00185 0.00614 0.00601 2.65453 R3 2.05813 -0.00007 -0.00049 0.00135 0.00085 2.05898 R4 2.66463 -0.00026 -0.00022 0.00066 -0.00052 2.66412 R5 2.05737 -0.00005 0.00022 -0.00072 -0.00050 2.05688 R6 2.65198 0.00116 0.00137 -0.00485 -0.00625 2.64573 R7 2.81593 -0.00051 0.00105 -0.00608 -0.00716 2.80877 R8 2.65540 -0.00050 0.00037 -0.00160 -0.00197 2.65343 R9 2.83590 0.00096 0.00199 -0.00539 -0.00222 2.83369 R10 2.63327 -0.00004 -0.00004 0.00006 0.00099 2.63426 R11 2.05936 -0.00003 -0.00017 0.00041 0.00024 2.05960 R12 2.05685 -0.00012 -0.00055 0.00141 0.00087 2.05772 R13 2.10151 0.00043 -0.00055 0.00290 0.00235 2.10386 R14 3.46233 0.00038 -0.00427 0.01384 0.00785 3.47018 R15 2.09759 -0.00045 -0.00169 0.00389 0.00219 2.09979 R16 2.09686 -0.00014 -0.00010 0.00020 0.00010 2.09696 R17 2.70327 -0.00009 -0.00242 0.00891 0.00897 2.71223 R18 2.09887 -0.00033 0.00072 -0.00331 -0.00259 2.09628 R19 2.77168 -0.00020 -0.00020 0.00021 0.00000 2.77168 R20 3.19249 -0.00313 -0.01291 0.03705 0.02558 3.21807 A1 2.09488 0.00020 -0.00087 0.00312 0.00255 2.09744 A2 2.09574 -0.00014 -0.00022 0.00051 0.00015 2.09589 A3 2.09256 -0.00005 0.00109 -0.00364 -0.00270 2.08986 A4 2.10586 0.00004 0.00254 -0.00896 -0.00885 2.09701 A5 2.08857 -0.00011 -0.00149 0.00517 0.00489 2.09345 A6 2.08874 0.00007 -0.00104 0.00379 0.00396 2.09270 A7 2.07914 -0.00039 -0.00179 0.00614 0.00677 2.08591 A8 2.05270 0.00049 -0.00770 0.02932 0.03142 2.08411 A9 2.15119 -0.00009 0.00960 -0.03591 -0.03865 2.11254 A10 2.09215 0.00010 -0.00108 0.00409 0.00402 2.09617 A11 2.11139 0.00004 0.01683 -0.05575 -0.04813 2.06326 A12 2.07963 -0.00014 -0.01575 0.05172 0.04411 2.12375 A13 2.10469 -0.00008 0.00185 -0.00682 -0.00696 2.09773 A14 2.08836 0.00008 0.00019 -0.00005 0.00112 2.08949 A15 2.09014 -0.00001 -0.00203 0.00687 0.00583 2.09597 A16 2.08962 0.00013 -0.00060 0.00229 0.00222 2.09184 A17 2.09493 -0.00001 0.00099 -0.00337 -0.00264 2.09229 A18 2.09863 -0.00012 -0.00040 0.00108 0.00042 2.09905 A19 1.90240 0.00044 0.00008 0.00104 0.00551 1.90791 A20 2.04081 -0.00069 0.00108 -0.01256 -0.02771 2.01310 A21 1.92423 0.00010 -0.00483 0.02090 0.02078 1.94500 A22 1.88933 -0.00006 -0.00468 0.01527 0.01405 1.90338 A23 1.85011 -0.00037 0.00222 -0.00968 -0.00910 1.84101 A24 1.84729 0.00058 0.00639 -0.01533 -0.00239 1.84490 A25 1.97576 0.00001 -0.00649 0.02007 0.01665 1.99241 A26 1.92400 -0.00043 0.01674 -0.05435 -0.04272 1.88128 A27 1.95323 0.00002 -0.00558 0.01875 0.01246 1.96569 A28 1.79421 0.00035 -0.00494 0.01575 0.01354 1.80775 A29 1.89690 0.00009 0.00568 -0.01702 -0.01180 1.88510 A30 1.91281 -0.00003 -0.00541 0.01677 0.01219 1.92500 A31 1.82531 -0.00021 0.01013 -0.03434 -0.02204 1.80327 A32 1.77083 0.00095 -0.00579 0.01618 -0.00722 1.76361 A33 1.89885 -0.00040 -0.00157 0.00941 0.01149 1.91034 A34 2.03628 0.00049 0.00673 -0.01522 -0.01702 2.01926 D1 -0.00389 -0.00002 0.00102 -0.00298 -0.00217 -0.00606 D2 -3.13908 -0.00006 0.00088 -0.00253 -0.00162 -3.14071 D3 3.13664 0.00000 0.00061 -0.00167 -0.00124 3.13541 D4 0.00145 -0.00003 0.00047 -0.00121 -0.00069 0.00076 D5 0.00015 0.00000 -0.00411 0.01068 0.00641 0.00655 D6 -3.13946 0.00001 -0.00427 0.01180 0.00763 -3.13183 D7 -3.14039 -0.00003 -0.00370 0.00937 0.00548 -3.13491 D8 0.00320 -0.00002 -0.00386 0.01049 0.00670 0.00989 D9 0.00127 0.00002 0.00666 -0.01788 -0.01078 -0.00950 D10 -3.12164 -0.00008 -0.00080 0.00876 0.00802 -3.11362 D11 3.13646 0.00006 0.00680 -0.01834 -0.01132 3.12515 D12 0.01355 -0.00005 -0.00067 0.00830 0.00748 0.02103 D13 0.00503 0.00000 -0.01121 0.03102 0.01954 0.02457 D14 -3.13094 -0.00018 -0.00972 0.01974 0.00919 -3.12175 D15 3.12683 0.00012 -0.00345 0.00355 0.00122 3.12806 D16 -0.00914 -0.00006 -0.00195 -0.00772 -0.00913 -0.01827 D17 1.26435 0.00038 -0.12355 0.41643 0.29427 1.55862 D18 -2.86997 0.00015 -0.12898 0.42851 0.29712 -2.57285 D19 -0.75961 0.00051 -0.12355 0.41574 0.29014 -0.46948 D20 -1.85774 0.00027 -0.13124 0.44373 0.31283 -1.54491 D21 0.29113 0.00004 -0.13667 0.45582 0.31567 0.60680 D22 2.40149 0.00040 -0.13125 0.44304 0.30869 2.71018 D23 -0.00883 -0.00003 0.00827 -0.02370 -0.01539 -0.02422 D24 3.13320 -0.00002 0.00808 -0.02340 -0.01552 3.11769 D25 3.12724 0.00015 0.00690 -0.01297 -0.00497 3.12227 D26 -0.01391 0.00015 0.00671 -0.01267 -0.00510 -0.01901 D27 -2.71725 0.00031 0.10082 -0.30569 -0.20369 -2.92094 D28 -0.71857 0.00048 0.10141 -0.30881 -0.20462 -0.92319 D29 1.41504 0.00016 0.10248 -0.31292 -0.21077 1.20427 D30 0.42992 0.00013 0.10227 -0.31674 -0.21408 0.21585 D31 2.42860 0.00030 0.10286 -0.31986 -0.21501 2.21359 D32 -1.72097 -0.00002 0.10393 -0.32397 -0.22116 -1.94213 D33 0.00622 0.00003 -0.00054 0.00265 0.00234 0.00856 D34 -3.13737 0.00002 -0.00037 0.00152 0.00112 -3.13626 D35 -3.13582 0.00003 -0.00034 0.00235 0.00247 -3.13335 D36 0.00378 0.00001 -0.00018 0.00122 0.00124 0.00502 D37 -1.88906 0.00001 0.15683 -0.52627 -0.36714 -2.25620 D38 0.08503 -0.00014 0.15637 -0.52146 -0.36442 -0.27939 D39 0.26651 0.00005 0.15386 -0.52143 -0.36861 -0.10209 D40 2.24060 -0.00010 0.15339 -0.51662 -0.36588 1.87471 D41 2.24374 -0.00012 0.15735 -0.53301 -0.37387 1.86986 D42 -2.06536 -0.00027 0.15688 -0.52820 -0.37115 -2.43651 D43 1.16537 -0.00032 -0.04496 0.12231 0.07263 1.23800 D44 -3.00674 -0.00031 -0.04725 0.12832 0.07877 -2.92798 D45 -0.99190 -0.00004 -0.04549 0.12385 0.07743 -0.91447 D46 -0.80989 -0.00018 -0.07862 0.27393 0.19831 -0.61158 D47 1.10823 -0.00014 -0.07046 0.24607 0.17452 1.28274 Item Value Threshold Converged? Maximum Force 0.003130 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.845013 0.001800 NO RMS Displacement 0.188025 0.001200 NO Predicted change in Energy=-6.713842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740539 -2.421958 -1.612340 2 6 0 -1.980801 -2.376793 -0.445227 3 6 0 -1.446501 -1.152291 0.004915 4 6 0 -1.675548 0.013833 -0.735263 5 6 0 -2.456967 -0.034015 -1.900890 6 6 0 -2.983993 -1.246716 -2.342254 7 1 0 0.456405 -1.295962 0.954454 8 1 0 -3.148137 -3.369842 -1.962393 9 1 0 -1.793764 -3.289831 0.117007 10 6 0 -0.608624 -1.128771 1.232351 11 6 0 -1.072013 1.295534 -0.243782 12 1 0 -2.649861 0.881430 -2.460016 13 1 0 -3.586006 -1.286043 -3.248750 14 1 0 -1.468305 2.204455 -0.741945 15 16 0 -0.732324 0.401915 2.239247 16 8 0 0.668213 0.788663 2.439645 17 8 0 -1.461013 1.466014 1.127190 18 1 0 0.033488 1.309078 -0.334586 19 1 0 -0.870407 -1.962346 1.918861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393340 0.000000 3 C 2.429425 1.409791 0.000000 4 C 2.799383 2.427425 1.400061 0.000000 5 C 2.421971 2.798982 2.429748 1.404133 0.000000 6 C 1.404719 2.425320 2.807490 2.425579 1.393989 7 H 4.251677 3.011192 2.131506 3.019260 4.270039 8 H 1.089568 2.156528 3.418099 3.888910 3.407234 9 H 2.154120 1.088453 2.168464 3.413874 3.887427 10 C 3.782812 2.500939 1.486335 2.513041 3.798955 11 C 4.298450 3.788464 2.488762 1.499522 2.536100 12 H 3.411619 3.888835 3.414671 2.162587 1.089894 13 H 2.164013 3.409715 3.896370 3.414255 2.158478 14 H 4.876460 4.619364 3.438898 2.200414 2.707647 15 S 5.180918 4.060334 2.813867 3.144518 4.506125 16 O 6.192436 5.035859 3.763938 4.021644 5.411450 17 O 4.925296 4.184477 2.848725 2.371411 3.522964 18 H 4.821671 4.201815 2.892053 2.181515 3.234126 19 H 4.022191 2.644551 2.156678 3.405570 4.563565 6 7 8 9 10 6 C 0.000000 7 H 4.765192 0.000000 8 H 2.163077 5.079537 0.000000 9 H 3.411588 3.120913 2.482868 0.000000 10 C 4.293494 1.113313 4.655955 2.705315 0.000000 11 C 3.810812 3.238469 5.387917 4.655821 2.875927 12 H 2.157434 5.103776 4.309202 4.977286 4.673450 13 H 1.088898 5.831647 2.487702 4.307623 5.382360 14 H 4.094982 4.339954 5.948455 5.570539 3.968286 15 S 5.364528 2.438556 6.141342 4.388570 1.836339 16 O 6.352003 2.568329 7.157907 5.300009 2.600851 17 O 4.659981 3.366726 5.981423 4.873321 2.733229 18 H 4.434863 2.937128 5.887681 4.969181 2.968284 19 H 4.810039 1.770474 4.715212 2.421049 1.111158 11 12 13 14 15 11 C 0.000000 12 H 2.751868 0.000000 13 H 4.691964 2.489258 0.000000 14 H 1.109663 2.469461 4.790855 0.000000 15 S 2.660711 5.098035 6.411771 3.560664 0.000000 16 O 3.238223 5.918184 7.400042 4.085547 1.466709 17 O 1.435253 3.824022 5.589120 2.009730 1.702929 18 H 1.109306 3.449739 5.322381 1.795278 2.834437 19 H 3.915540 5.516165 5.876739 4.979920 2.389863 16 17 18 19 16 O 0.000000 17 O 2.591321 0.000000 18 H 2.893107 2.096414 0.000000 19 H 3.194780 3.567802 4.073974 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 -3.016005 -0.910733 0.116480 2 6 0 -1.748352 -1.481998 0.026435 3 6 0 -0.611419 -0.662275 -0.125055 4 6 0 -0.767439 0.727272 -0.195666 5 6 0 -2.045268 1.298909 -0.086236 6 6 0 -3.166856 0.484880 0.064104 7 1 0 0.939796 -1.489390 -1.330431 8 1 0 -3.894523 -1.545544 0.227745 9 1 0 -1.635835 -2.563874 0.066604 10 6 0 0.729268 -1.290567 -0.255436 11 6 0 0.458815 1.569777 -0.382888 12 1 0 -2.157075 2.382540 -0.119610 13 1 0 -4.158892 0.926656 0.144091 14 1 0 0.295783 2.653712 -0.210092 15 16 0 2.120704 -0.329359 0.460195 16 8 0 3.099479 -0.287973 -0.631374 17 8 0 1.401641 1.204305 0.635670 18 1 0 0.911532 1.447035 -1.388145 19 1 0 0.762541 -2.283637 0.241934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4316623 0.6878331 0.5687005 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 341.3219801158 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.003408 0.005785 -0.004594 Ang= 0.93 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) = -0.779148454042E-01 A.U. after 18 cycles NFock= 17 Conv=0.84D-08 -V/T= 0.9977 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 -0.000449274 0.002061110 -0.001197795 2 6 -0.000681856 0.001354791 0.000320343 3 6 0.000692580 -0.006240434 0.002878413 4 6 0.000729055 0.001717386 -0.004896094 5 6 0.000647311 0.000734414 0.000531693 6 6 0.000266541 -0.001841592 0.001562800 7 1 -0.000059198 0.000389432 0.000668521 8 1 0.000125745 0.000290748 0.000157256 9 1 -0.000209232 0.000209212 -0.000089361 10 6 -0.000907924 -0.003832265 0.001702652 11 6 -0.002735908 0.005077636 -0.000525635 12 1 0.000146193 -0.000328049 -0.000011532 13 1 0.000333018 0.000077483 0.000310015 14 1 -0.000845020 -0.001203602 0.000602067 15 16 -0.003802047 0.004828298 -0.004003760 16 8 -0.001165641 0.000546061 -0.000378956 17 8 0.007361049 -0.004038969 0.003892512 18 1 -0.000698805 -0.000005271 0.000062824 19 1 0.001253414 0.000203611 -0.001585962 ------------------------------------------------------------------- Cartesian Forces: Max 0.007361049 RMS 0.002263774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006123035 RMS 0.001209231 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 27 26 DE= 1.54D-04 DEPred=-6.71D-06 R=-2.29D+01 Trust test=-2.29D+01 RLast= 1.32D+00 DXMaxT set to 5.58D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49775. Iteration 1 RMS(Cart)= 0.09474443 RMS(Int)= 0.00494141 Iteration 2 RMS(Cart)= 0.00628260 RMS(Int)= 0.00105460 Iteration 3 RMS(Cart)= 0.00001664 RMS(Int)= 0.00105453 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 -0.00011 -0.00034 0.00000 -0.00056 2.63247 R2 2.65453 -0.00225 -0.00299 0.00000 -0.00349 2.65104 R3 2.05898 -0.00035 -0.00043 0.00000 -0.00043 2.05856 R4 2.66412 -0.00152 0.00026 0.00000 0.00053 2.66465 R5 2.05688 -0.00026 0.00025 0.00000 0.00025 2.05712 R6 2.64573 0.00563 0.00311 0.00000 0.00391 2.64964 R7 2.80877 0.00034 0.00357 0.00000 0.00416 2.81292 R8 2.65343 -0.00164 0.00098 0.00000 0.00120 2.65463 R9 2.83369 0.00127 0.00110 0.00000 0.00080 2.83449 R10 2.63426 -0.00045 -0.00049 0.00000 -0.00077 2.63349 R11 2.05960 -0.00030 -0.00012 0.00000 -0.00012 2.05948 R12 2.05772 -0.00044 -0.00043 0.00000 -0.00043 2.05729 R13 2.10386 -0.00028 -0.00117 0.00000 -0.00117 2.10269 R14 3.47018 0.00229 -0.00391 0.00000 -0.00348 3.46670 R15 2.09979 -0.00143 -0.00109 0.00000 -0.00109 2.09869 R16 2.09696 -0.00095 -0.00005 0.00000 -0.00005 2.09691 R17 2.71223 -0.00103 -0.00446 0.00000 -0.00516 2.70708 R18 2.09628 -0.00070 0.00129 0.00000 0.00129 2.09757 R19 2.77168 -0.00102 0.00000 0.00000 0.00000 2.77168 R20 3.21807 -0.00612 -0.01273 0.00000 -0.01311 3.20495 A1 2.09744 0.00082 -0.00127 0.00000 -0.00136 2.09607 A2 2.09589 -0.00045 -0.00007 0.00000 -0.00003 2.09586 A3 2.08986 -0.00037 0.00134 0.00000 0.00139 2.09125 A4 2.09701 0.00005 0.00440 0.00000 0.00510 2.10211 A5 2.09345 -0.00009 -0.00243 0.00000 -0.00278 2.09067 A6 2.09270 0.00004 -0.00197 0.00000 -0.00232 2.09038 A7 2.08591 -0.00120 -0.00337 0.00000 -0.00406 2.08185 A8 2.08411 0.00158 -0.01564 0.00000 -0.01848 2.06564 A9 2.11254 -0.00036 0.01924 0.00000 0.02280 2.13534 A10 2.09617 -0.00009 -0.00200 0.00000 -0.00231 2.09386 A11 2.06326 0.00095 0.02396 0.00000 0.02665 2.08991 A12 2.12375 -0.00086 -0.02196 0.00000 -0.02434 2.09941 A13 2.09773 -0.00033 0.00346 0.00000 0.00404 2.10177 A14 2.08949 0.00027 -0.00056 0.00000 -0.00085 2.08864 A15 2.09597 0.00006 -0.00290 0.00000 -0.00319 2.09278 A16 2.09184 0.00075 -0.00111 0.00000 -0.00126 2.09059 A17 2.09229 -0.00030 0.00131 0.00000 0.00139 2.09368 A18 2.09905 -0.00046 -0.00021 0.00000 -0.00013 2.09891 A19 1.90791 0.00126 -0.00274 0.00000 -0.00412 1.90379 A20 2.01310 -0.00241 0.01379 0.00000 0.01853 2.03163 A21 1.94500 0.00029 -0.01034 0.00000 -0.01162 1.93339 A22 1.90338 -0.00021 -0.00699 0.00000 -0.00809 1.89529 A23 1.84101 -0.00070 0.00453 0.00000 0.00502 1.84603 A24 1.84490 0.00189 0.00119 0.00000 -0.00064 1.84426 A25 1.99241 0.00019 -0.00829 0.00000 -0.00920 1.98321 A26 1.88128 -0.00104 0.02127 0.00000 0.02294 1.90422 A27 1.96569 -0.00024 -0.00620 0.00000 -0.00607 1.95962 A28 1.80775 0.00109 -0.00674 0.00000 -0.00754 1.80020 A29 1.88510 0.00049 0.00587 0.00000 0.00603 1.89113 A30 1.92500 -0.00042 -0.00607 0.00000 -0.00642 1.91858 A31 1.80327 0.00034 0.01097 0.00000 0.01039 1.81367 A32 1.76361 0.00240 0.00359 0.00000 0.00853 1.77213 A33 1.91034 -0.00148 -0.00572 0.00000 -0.00660 1.90374 A34 2.01926 0.00239 0.00847 0.00000 0.01088 2.03014 D1 -0.00606 -0.00012 0.00108 0.00000 0.00112 -0.00494 D2 -3.14071 -0.00020 0.00081 0.00000 0.00079 -3.13992 D3 3.13541 -0.00003 0.00061 0.00000 0.00066 3.13607 D4 0.00076 -0.00011 0.00034 0.00000 0.00032 0.00108 D5 0.00655 -0.00005 -0.00319 0.00000 -0.00314 0.00341 D6 -3.13183 0.00005 -0.00380 0.00000 -0.00382 -3.13564 D7 -3.13491 -0.00014 -0.00273 0.00000 -0.00268 -3.13759 D8 0.00989 -0.00004 -0.00333 0.00000 -0.00335 0.00654 D9 -0.00950 0.00022 0.00536 0.00000 0.00525 -0.00425 D10 -3.11362 -0.00040 -0.00399 0.00000 -0.00406 -3.11767 D11 3.12515 0.00030 0.00563 0.00000 0.00559 3.13073 D12 0.02103 -0.00032 -0.00372 0.00000 -0.00372 0.01731 D13 0.02457 -0.00014 -0.00972 0.00000 -0.00966 0.01491 D14 -3.12175 -0.00097 -0.00457 0.00000 -0.00438 -3.12614 D15 3.12806 0.00054 -0.00061 0.00000 -0.00090 3.12716 D16 -0.01827 -0.00030 0.00454 0.00000 0.00438 -0.01389 D17 1.55862 0.00069 -0.14647 0.00000 -0.14687 1.41175 D18 -2.57285 -0.00035 -0.14789 0.00000 -0.14737 -2.72023 D19 -0.46948 0.00061 -0.14442 0.00000 -0.14380 -0.61328 D20 -1.54491 0.00008 -0.15571 0.00000 -0.15585 -1.70076 D21 0.60680 -0.00096 -0.15713 0.00000 -0.15636 0.45045 D22 2.71018 0.00000 -0.15365 0.00000 -0.15278 2.55740 D23 -0.02422 -0.00004 0.00766 0.00000 0.00764 -0.01658 D24 3.11769 -0.00010 0.00772 0.00000 0.00777 3.12546 D25 3.12227 0.00081 0.00248 0.00000 0.00219 3.12446 D26 -0.01901 0.00075 0.00254 0.00000 0.00232 -0.01669 D27 -2.92094 0.00130 0.10138 0.00000 0.10106 -2.81988 D28 -0.92319 0.00208 0.10185 0.00000 0.10119 -0.82201 D29 1.20427 0.00068 0.10491 0.00000 0.10508 1.30936 D30 0.21585 0.00046 0.10656 0.00000 0.10642 0.32226 D31 2.21359 0.00123 0.10702 0.00000 0.10654 2.32014 D32 -1.94213 -0.00017 0.11008 0.00000 0.11044 -1.83169 D33 0.00856 0.00015 -0.00117 0.00000 -0.00122 0.00734 D34 -3.13626 0.00005 -0.00056 0.00000 -0.00054 -3.13680 D35 -3.13335 0.00021 -0.00123 0.00000 -0.00135 -3.13470 D36 0.00502 0.00012 -0.00062 0.00000 -0.00067 0.00435 D37 -2.25620 0.00037 0.18274 0.00000 0.18226 -2.07394 D38 -0.27939 -0.00030 0.18139 0.00000 0.18146 -0.09793 D39 -0.10209 0.00012 0.18347 0.00000 0.18376 0.08167 D40 1.87471 -0.00055 0.18212 0.00000 0.18297 2.05768 D41 1.86986 0.00014 0.18609 0.00000 0.18557 2.05543 D42 -2.43651 -0.00052 0.18474 0.00000 0.18477 -2.25174 D43 1.23800 -0.00159 -0.03615 0.00000 -0.03484 1.20316 D44 -2.92798 -0.00131 -0.03921 0.00000 -0.03852 -2.96650 D45 -0.91447 -0.00036 -0.03854 0.00000 -0.03829 -0.95276 D46 -0.61158 -0.00013 -0.09871 0.00000 -0.09964 -0.71122 D47 1.28274 0.00082 -0.08687 0.00000 -0.08656 1.19618 Item Value Threshold Converged? Maximum Force 0.006123 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.404299 0.001800 NO RMS Displacement 0.094635 0.001200 NO Predicted change in Energy=-2.668687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702866 -2.422683 -1.630574 2 6 0 -1.971077 -2.374448 -0.446208 3 6 0 -1.458479 -1.149230 0.027489 4 6 0 -1.688703 0.021225 -0.709396 5 6 0 -2.438426 -0.032752 -1.896146 6 6 0 -2.940396 -1.247569 -2.359089 7 1 0 0.384162 -1.470412 1.046370 8 1 0 -3.091772 -3.373190 -1.993830 9 1 0 -1.788423 -3.289611 0.114263 10 6 0 -0.656901 -1.155967 1.281747 11 6 0 -1.131264 1.326958 -0.225491 12 1 0 -2.627209 0.882367 -2.457083 13 1 0 -3.517303 -1.286995 -3.281491 14 1 0 -1.622231 2.214361 -0.675782 15 16 0 -0.594208 0.420200 2.218312 16 8 0 0.830233 0.769693 2.225700 17 8 0 -1.417100 1.470049 1.170914 18 1 0 -0.037715 1.407412 -0.397974 19 1 0 -1.047018 -1.913057 1.994496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393041 0.000000 3 C 2.432972 1.410073 0.000000 4 C 2.801746 2.426572 1.402130 0.000000 5 C 2.419138 2.793613 2.430471 1.404768 0.000000 6 C 1.402872 2.422509 2.810961 2.428592 1.393582 7 H 4.195545 2.931250 2.129931 3.099107 4.323456 8 H 1.089342 2.156056 3.420435 3.891071 3.405133 9 H 2.152260 1.088583 2.167400 3.413209 3.882187 10 C 3.777850 2.489495 1.488535 2.532794 3.812407 11 C 4.301627 3.801896 2.510493 1.499947 2.519637 12 H 3.407668 3.883423 3.415614 2.162584 1.089831 13 H 2.163013 3.407668 3.899626 3.416269 2.157842 14 H 4.856087 4.607773 3.440226 2.194401 2.684209 15 S 5.228991 4.099451 2.830156 3.150964 4.531564 16 O 6.127390 4.987189 3.708450 3.939547 5.321434 17 O 4.965370 4.207391 2.858279 2.389231 3.564881 18 H 4.826174 4.247668 2.955674 2.178132 3.175217 19 H 4.017796 2.650247 2.149849 3.385888 4.539676 6 7 8 9 10 6 C 0.000000 7 H 4.764399 0.000000 8 H 2.162081 4.994547 0.000000 9 H 3.407998 2.983025 2.479871 0.000000 10 C 4.298654 1.112695 4.644791 2.682498 0.000000 11 C 3.801761 3.426285 5.390919 4.675468 2.943077 12 H 2.155067 5.184411 4.305832 4.972000 4.692096 13 H 1.088670 5.829705 2.488244 4.304723 5.387227 14 H 4.068911 4.535303 5.926005 5.562868 4.015332 15 S 5.407278 2.430035 6.194334 4.428980 1.834499 16 O 6.269552 2.570577 7.095776 5.271952 2.609748 17 O 4.708163 3.450561 6.023048 4.889658 2.736083 18 H 4.395503 3.247458 5.893062 5.038788 3.126622 19 H 4.793898 1.772894 4.713784 2.445375 1.110580 11 12 13 14 15 11 C 0.000000 12 H 2.723145 0.000000 13 H 4.676010 2.485568 0.000000 14 H 1.109637 2.440742 4.758205 0.000000 15 S 2.661356 5.119181 6.458083 3.556913 0.000000 16 O 3.188472 5.821946 7.311648 4.064510 1.466709 17 O 1.432524 3.869380 5.642345 2.001591 1.695989 18 H 1.109987 3.349788 5.261372 1.799731 2.851180 19 H 3.928503 5.488894 5.859207 4.949428 2.387303 16 17 18 19 16 O 0.000000 17 O 2.579453 0.000000 18 H 2.836139 2.089985 0.000000 19 H 3.282480 3.501522 4.215225 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 -3.029078 -0.894040 0.070024 2 6 0 -1.762275 -1.472743 0.040387 3 6 0 -0.610752 -0.666225 -0.068367 4 6 0 -0.754027 0.726074 -0.151691 5 6 0 -2.033823 1.303665 -0.108262 6 6 0 -3.167474 0.500106 -0.002441 7 1 0 0.900533 -1.690316 -1.165573 8 1 0 -3.915008 -1.522976 0.148987 9 1 0 -1.660809 -2.555192 0.095361 10 6 0 0.717762 -1.335060 -0.127076 11 6 0 0.462757 1.592544 -0.287728 12 1 0 -2.138609 2.387297 -0.158199 13 1 0 -4.158268 0.950318 0.026503 14 1 0 0.283650 2.655406 -0.024025 15 16 0 2.158792 -0.335575 0.411300 16 8 0 3.005866 -0.265584 -0.784025 17 8 0 1.442308 1.179304 0.672396 18 1 0 0.894732 1.553946 -1.309482 19 1 0 0.729178 -2.244962 0.509586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4050378 0.6886601 0.5685781 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 341.2401450644 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002010 0.003176 -0.002347 Ang= 0.51 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001260 -0.002653 0.002239 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781670500212E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 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 -0.000285760 0.001176959 -0.000782151 2 6 -0.000496976 0.000875094 0.000334231 3 6 0.000392263 -0.003172386 0.002151381 4 6 0.000420968 0.000302803 -0.002965355 5 6 0.000475112 0.000536199 0.000494594 6 6 0.000076946 -0.001184053 0.000806533 7 1 0.000342786 0.000239854 0.000321869 8 1 0.000073660 0.000148578 0.000115610 9 1 -0.000150826 0.000079781 -0.000067189 10 6 -0.001269773 -0.001628085 0.000597543 11 6 -0.000993830 0.003172086 -0.000058932 12 1 0.000075537 -0.000171473 -0.000032165 13 1 0.000196952 0.000071393 0.000192623 14 1 -0.000411162 -0.000681684 0.000311736 15 16 -0.003344380 0.003702226 -0.002996738 16 8 -0.000641465 0.000170782 -0.000258094 17 8 0.004918835 -0.003370197 0.002778852 18 1 -0.000500570 -0.000061747 0.000076611 19 1 0.001121685 -0.000206131 -0.001020959 ------------------------------------------------------------------- Cartesian Forces: Max 0.004918835 RMS 0.001493025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005095935 RMS 0.000768305 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 28 ITU= 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00757 0.00976 0.01994 0.02026 Eigenvalues --- 0.02124 0.02154 0.02199 0.02279 0.02503 Eigenvalues --- 0.02726 0.04454 0.05106 0.06386 0.07257 Eigenvalues --- 0.08804 0.10244 0.10805 0.11490 0.12331 Eigenvalues --- 0.13688 0.15816 0.15984 0.16000 0.16135 Eigenvalues --- 0.17585 0.19677 0.21985 0.22425 0.23368 Eigenvalues --- 0.24626 0.25433 0.30208 0.33461 0.33676 Eigenvalues --- 0.33689 0.33778 0.35947 0.36686 0.37783 Eigenvalues --- 0.39227 0.40098 0.42287 0.43394 0.44108 Eigenvalues --- 0.48033 0.48610 0.52750 0.62270 0.66854 Eigenvalues --- 0.82122 RFO step: Lambda=-1.37590721D-04 EMin= 2.40138628D-04 Quartic linear search produced a step of -0.00686. Iteration 1 RMS(Cart)= 0.03496055 RMS(Int)= 0.00076548 Iteration 2 RMS(Cart)= 0.00093604 RMS(Int)= 0.00014883 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00014883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 0.00002 0.00000 0.00032 0.00035 2.63281 R2 2.65104 -0.00130 -0.00002 0.00048 0.00052 2.65157 R3 2.05856 -0.00019 0.00000 0.00013 0.00012 2.05868 R4 2.66465 -0.00085 0.00000 -0.00022 -0.00026 2.66439 R5 2.05712 -0.00013 0.00000 -0.00014 -0.00014 2.05698 R6 2.64964 0.00276 0.00002 0.00050 0.00043 2.65007 R7 2.81292 -0.00037 0.00002 -0.00260 -0.00269 2.81024 R8 2.65463 -0.00104 0.00001 -0.00062 -0.00064 2.65399 R9 2.83449 0.00104 0.00001 0.00123 0.00133 2.83582 R10 2.63349 -0.00015 0.00000 0.00036 0.00039 2.63388 R11 2.05948 -0.00014 0.00000 0.00001 0.00001 2.05949 R12 2.05729 -0.00027 0.00000 0.00007 0.00007 2.05735 R13 2.10269 0.00018 -0.00001 0.00163 0.00162 2.10431 R14 3.46670 0.00115 -0.00003 0.00192 0.00178 3.46848 R15 2.09869 -0.00091 -0.00001 -0.00058 -0.00059 2.09810 R16 2.09691 -0.00049 0.00000 0.00021 0.00020 2.09712 R17 2.70708 -0.00056 -0.00003 0.00115 0.00125 2.70833 R18 2.09757 -0.00051 0.00001 -0.00111 -0.00110 2.09647 R19 2.77168 -0.00058 0.00000 -0.00047 -0.00047 2.77121 R20 3.20495 -0.00510 -0.00009 0.00235 0.00231 3.20727 A1 2.09607 0.00042 -0.00001 0.00053 0.00053 2.09661 A2 2.09586 -0.00027 0.00000 -0.00022 -0.00023 2.09563 A3 2.09125 -0.00016 0.00001 -0.00031 -0.00030 2.09095 A4 2.10211 0.00004 0.00003 -0.00106 -0.00113 2.10099 A5 2.09067 -0.00010 -0.00001 0.00036 0.00039 2.09106 A6 2.09038 0.00006 -0.00001 0.00069 0.00073 2.09111 A7 2.08185 -0.00070 -0.00002 0.00044 0.00052 2.08237 A8 2.06564 0.00101 -0.00009 0.00641 0.00669 2.07233 A9 2.13534 -0.00030 0.00011 -0.00699 -0.00737 2.12797 A10 2.09386 0.00009 -0.00001 0.00076 0.00077 2.09463 A11 2.08991 0.00036 0.00015 -0.00639 -0.00654 2.08337 A12 2.09941 -0.00045 -0.00014 0.00563 0.00576 2.10517 A13 2.10177 -0.00020 0.00002 -0.00102 -0.00106 2.10071 A14 2.08864 0.00017 0.00000 0.00035 0.00038 2.08902 A15 2.09278 0.00003 -0.00002 0.00066 0.00068 2.09346 A16 2.09059 0.00035 -0.00001 0.00035 0.00037 2.09096 A17 2.09368 -0.00010 0.00001 -0.00022 -0.00022 2.09346 A18 2.09891 -0.00025 0.00000 -0.00014 -0.00015 2.09876 A19 1.90379 0.00080 -0.00001 0.00208 0.00227 1.90606 A20 2.03163 -0.00142 0.00006 -0.00649 -0.00714 2.02449 A21 1.93339 0.00016 -0.00006 0.00628 0.00642 1.93980 A22 1.89529 -0.00003 -0.00004 0.00095 0.00108 1.89636 A23 1.84603 -0.00053 0.00003 -0.00606 -0.00610 1.83993 A24 1.84426 0.00106 0.00002 0.00305 0.00336 1.84761 A25 1.98321 0.00004 -0.00005 0.00102 0.00106 1.98427 A26 1.90422 -0.00071 0.00014 -0.00443 -0.00442 1.89980 A27 1.95962 -0.00005 -0.00004 0.00235 0.00227 1.96189 A28 1.80020 0.00063 -0.00004 0.00140 0.00142 1.80163 A29 1.89113 0.00027 0.00004 -0.00165 -0.00162 1.88951 A30 1.91858 -0.00014 -0.00004 0.00127 0.00125 1.91983 A31 1.81367 -0.00006 0.00008 -0.00350 -0.00332 1.81035 A32 1.77213 0.00159 -0.00001 0.00102 0.00024 1.77237 A33 1.90374 -0.00093 -0.00003 0.00132 0.00143 1.90517 A34 2.03014 0.00125 0.00004 0.00250 0.00224 2.03238 D1 -0.00494 -0.00006 0.00001 0.00009 0.00009 -0.00485 D2 -3.13992 -0.00011 0.00001 0.00062 0.00063 -3.13929 D3 3.13607 -0.00001 0.00000 -0.00036 -0.00036 3.13570 D4 0.00108 -0.00006 0.00000 0.00017 0.00017 0.00126 D5 0.00341 -0.00002 -0.00002 -0.00075 -0.00078 0.00263 D6 -3.13564 0.00002 -0.00003 -0.00017 -0.00020 -3.13584 D7 -3.13759 -0.00007 -0.00002 -0.00030 -0.00033 -3.13792 D8 0.00654 -0.00003 -0.00002 0.00027 0.00026 0.00679 D9 -0.00425 0.00009 0.00004 0.00081 0.00086 -0.00338 D10 -3.11767 -0.00018 -0.00003 0.00636 0.00635 -3.11132 D11 3.13073 0.00015 0.00004 0.00028 0.00032 3.13106 D12 0.01731 -0.00013 -0.00003 0.00583 0.00581 0.02312 D13 0.01491 -0.00005 -0.00007 -0.00103 -0.00111 0.01380 D14 -3.12614 -0.00046 -0.00003 -0.00711 -0.00717 -3.13330 D15 3.12716 0.00026 0.00000 -0.00658 -0.00654 3.12062 D16 -0.01389 -0.00015 0.00003 -0.01267 -0.01259 -0.02648 D17 1.41175 0.00053 -0.00101 0.06239 0.06144 1.47319 D18 -2.72023 0.00010 -0.00103 0.06058 0.05947 -2.66075 D19 -0.61328 0.00060 -0.00100 0.06492 0.06382 -0.54945 D20 -1.70076 0.00025 -0.00108 0.06799 0.06693 -1.63382 D21 0.45045 -0.00018 -0.00109 0.06618 0.06496 0.51541 D22 2.55740 0.00032 -0.00107 0.07052 0.06932 2.62671 D23 -0.01658 -0.00003 0.00005 0.00039 0.00044 -0.01614 D24 3.12546 -0.00005 0.00005 -0.00052 -0.00048 3.12498 D25 3.12446 0.00039 0.00002 0.00650 0.00657 3.13103 D26 -0.01669 0.00037 0.00002 0.00559 0.00565 -0.01104 D27 -2.81988 0.00069 0.00070 -0.02342 -0.02269 -2.84256 D28 -0.82201 0.00105 0.00071 -0.02393 -0.02314 -0.84514 D29 1.30936 0.00033 0.00073 -0.02386 -0.02315 1.28621 D30 0.32226 0.00028 0.00074 -0.02952 -0.02877 0.29349 D31 2.32014 0.00063 0.00074 -0.03003 -0.02922 2.29091 D32 -1.83169 -0.00008 0.00076 -0.02996 -0.02923 -1.86092 D33 0.00734 0.00007 -0.00001 0.00051 0.00051 0.00785 D34 -3.13680 0.00003 0.00000 -0.00007 -0.00007 -3.13687 D35 -3.13470 0.00009 -0.00001 0.00142 0.00144 -3.13326 D36 0.00435 0.00005 0.00000 0.00085 0.00085 0.00520 D37 -2.07394 0.00010 0.00127 -0.07511 -0.07377 -2.14771 D38 -0.09793 -0.00036 0.00126 -0.07447 -0.07323 -0.17115 D39 0.08167 0.00011 0.00127 -0.07630 -0.07507 0.00659 D40 2.05768 -0.00035 0.00126 -0.07566 -0.07453 1.98315 D41 2.05543 0.00001 0.00129 -0.08134 -0.07996 1.97547 D42 -2.25174 -0.00046 0.00128 -0.08070 -0.07942 -2.33116 D43 1.20316 -0.00073 -0.00026 -0.00045 -0.00087 1.20230 D44 -2.96650 -0.00068 -0.00028 -0.00064 -0.00099 -2.96748 D45 -0.95276 -0.00010 -0.00027 -0.00127 -0.00158 -0.95434 D46 -0.71122 -0.00017 -0.00068 0.04599 0.04544 -0.66579 D47 1.19618 0.00015 -0.00060 0.04299 0.04233 1.23852 Item Value Threshold Converged? Maximum Force 0.005096 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.165256 0.001800 NO RMS Displacement 0.035075 0.001200 NO Predicted change in Energy=-7.523640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720378 -2.421779 -1.622220 2 6 0 -1.980136 -2.374702 -0.442856 3 6 0 -1.454756 -1.151230 0.020837 4 6 0 -1.681467 0.017916 -0.719638 5 6 0 -2.439132 -0.034584 -1.900998 6 6 0 -2.953278 -1.247973 -2.354861 7 1 0 0.416130 -1.405715 1.008880 8 1 0 -3.119336 -3.370729 -1.978781 9 1 0 -1.800764 -3.288787 0.120282 10 6 0 -0.637232 -1.149168 1.263076 11 6 0 -1.113795 1.319001 -0.232938 12 1 0 -2.625190 0.879783 -2.464073 13 1 0 -3.536666 -1.287277 -3.273225 14 1 0 -1.582152 2.211403 -0.697476 15 16 0 -0.644685 0.411890 2.228413 16 8 0 0.773492 0.775356 2.313149 17 8 0 -1.427836 1.470083 1.157231 18 1 0 -0.016569 1.384292 -0.383309 19 1 0 -0.972947 -1.941427 1.964731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393224 0.000000 3 C 2.432227 1.409935 0.000000 4 C 2.801089 2.427021 1.402357 0.000000 5 C 2.419817 2.795175 2.430915 1.404431 0.000000 6 C 1.403149 2.423280 2.810493 2.427743 1.393790 7 H 4.218145 2.964551 2.131010 3.068291 4.301152 8 H 1.089408 2.156134 3.419864 3.890478 3.405670 9 H 2.152604 1.088509 2.167663 3.413793 3.883674 10 C 3.779413 2.493096 1.487113 2.526592 3.807953 11 C 4.301703 3.799743 2.506531 1.500650 2.524111 12 H 3.408532 3.884982 3.416096 2.162518 1.089834 13 H 2.163155 3.408265 3.899193 3.415567 2.157968 14 H 4.859742 4.610378 3.440859 2.195847 2.688372 15 S 5.212059 4.084630 2.823642 3.149784 4.524535 16 O 6.157591 5.010079 3.732495 3.974712 5.360596 17 O 4.954049 4.200915 2.857167 2.386578 3.555209 18 H 4.830286 4.241365 2.942888 2.179905 3.191458 19 H 4.018764 2.645492 2.152968 3.398067 4.552978 6 7 8 9 10 6 C 0.000000 7 H 4.763669 0.000000 8 H 2.162198 5.028609 0.000000 9 H 3.408745 3.041412 2.480204 0.000000 10 C 4.296894 1.113555 4.648205 2.690307 0.000000 11 C 3.804683 3.362568 5.391078 4.672088 2.925240 12 H 2.155671 5.151168 4.306569 4.973484 4.686178 13 H 1.088705 5.828811 2.488076 4.305263 5.385519 14 H 4.073598 4.470831 5.929998 5.564945 4.003758 15 S 5.393622 2.432340 6.175159 4.413134 1.835439 16 O 6.306584 2.566301 7.124941 5.287033 2.607027 17 O 4.695700 3.419421 6.010758 4.884792 2.738017 18 H 4.409093 3.147945 5.897704 5.027388 3.084514 19 H 4.802235 1.769230 4.711812 2.429537 1.110269 11 12 13 14 15 11 C 0.000000 12 H 2.730419 0.000000 13 H 4.680420 2.486295 0.000000 14 H 1.109746 2.445814 4.763966 0.000000 15 S 2.664801 5.114758 6.443504 3.560607 0.000000 16 O 3.215581 5.863770 7.351156 4.083522 1.466462 17 O 1.433185 3.859528 5.628422 2.003324 1.697212 18 H 1.109406 3.374761 5.280149 1.798295 2.856780 19 H 3.934460 5.504856 5.868283 4.970360 2.390688 16 17 18 19 16 O 0.000000 17 O 2.581596 0.000000 18 H 2.875046 2.091005 0.000000 19 H 3.248439 3.535164 4.181908 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 -3.025096 -0.900848 0.090048 2 6 0 -1.757275 -1.476292 0.039369 3 6 0 -0.610899 -0.665561 -0.088910 4 6 0 -0.760024 0.726534 -0.169147 5 6 0 -2.040065 1.300801 -0.104821 6 6 0 -3.169150 0.493098 0.019415 7 1 0 0.915656 -1.612093 -1.235605 8 1 0 -3.907842 -1.532352 0.183696 9 1 0 -1.651656 -2.558364 0.092426 10 6 0 0.721354 -1.320194 -0.178701 11 6 0 0.458479 1.589951 -0.316494 12 1 0 -2.148694 2.384179 -0.152045 13 1 0 -4.160887 0.939961 0.064695 14 1 0 0.280464 2.657797 -0.072464 15 16 0 2.144926 -0.333876 0.429128 16 8 0 3.045930 -0.274735 -0.726384 17 8 0 1.430744 1.188794 0.657052 18 1 0 0.895673 1.534232 -1.334599 19 1 0 0.741132 -2.268760 0.397951 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4144896 0.6877495 0.5677734 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 341.1839038688 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000197 0.000999 -0.000946 Ang= 0.16 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) = -0.782928624795E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9977 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 -0.000294439 0.001351045 -0.000875768 2 6 -0.000425385 0.001072509 0.000371868 3 6 0.000286971 -0.003559305 0.001716750 4 6 0.000502368 0.000808187 -0.002791988 5 6 0.000480229 0.000587138 0.000615557 6 6 0.000135072 -0.001311151 0.000962097 7 1 0.000019130 0.000389033 0.000274850 8 1 0.000070504 0.000180792 0.000129317 9 1 -0.000151088 0.000104986 -0.000046209 10 6 -0.000505151 -0.002062723 0.000918742 11 6 -0.001364007 0.003091577 -0.000240362 12 1 0.000094671 -0.000203790 -0.000031059 13 1 0.000223368 0.000065224 0.000204502 14 1 -0.000484873 -0.000819010 0.000425556 15 16 -0.003570272 0.003992145 -0.003210745 16 8 -0.000630506 0.000172482 -0.000298594 17 8 0.005171999 -0.003734326 0.002794263 18 1 -0.000458408 -0.000143211 0.000108551 19 1 0.000899818 0.000018398 -0.001027327 ------------------------------------------------------------------- Cartesian Forces: Max 0.005171999 RMS 0.001570936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005395477 RMS 0.000812556 Search for a local minimum. Step number 29 out of a maximum of 111 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 27 28 29 DE= -1.26D-04 DEPred=-7.52D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 9.3851D-01 7.8449D-01 Trust test= 1.67D+00 RLast= 2.61D-01 DXMaxT set to 7.84D-01 ITU= 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00029 0.00650 0.00923 0.01989 0.02035 Eigenvalues --- 0.02124 0.02154 0.02200 0.02276 0.02484 Eigenvalues --- 0.02651 0.04302 0.05157 0.06229 0.07296 Eigenvalues --- 0.08451 0.10212 0.10786 0.11537 0.12004 Eigenvalues --- 0.13742 0.15602 0.15982 0.16000 0.16133 Eigenvalues --- 0.17510 0.19269 0.21063 0.21991 0.23197 Eigenvalues --- 0.23369 0.24619 0.30285 0.33191 0.33635 Eigenvalues --- 0.33677 0.33705 0.33841 0.36468 0.37538 Eigenvalues --- 0.39074 0.39531 0.40216 0.42984 0.43582 Eigenvalues --- 0.44394 0.48484 0.48737 0.53327 0.63674 Eigenvalues --- 0.73922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-1.58269846D-04. DidBck=F Rises=F RFO-DIIS coefs: 5.35398 -4.35398 Iteration 1 RMS(Cart)= 0.10958782 RMS(Int)= 0.08252218 Iteration 2 RMS(Cart)= 0.09788117 RMS(Int)= 0.01738293 Iteration 3 RMS(Cart)= 0.01775359 RMS(Int)= 0.00678646 Iteration 4 RMS(Cart)= 0.00033568 RMS(Int)= 0.00677824 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00677824 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00677824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 -0.00003 0.00151 0.00113 0.00370 2.63651 R2 2.65157 -0.00152 0.00228 -0.00450 0.00050 2.65206 R3 2.05868 -0.00023 0.00053 -0.00076 -0.00023 2.05845 R4 2.66439 -0.00113 -0.00113 -0.00431 -0.00710 2.65729 R5 2.05698 -0.00014 -0.00061 -0.00017 -0.00079 2.05620 R6 2.65007 0.00284 0.00187 0.00639 0.00471 2.65478 R7 2.81024 -0.00011 -0.01169 -0.00750 -0.02395 2.78629 R8 2.65399 -0.00122 -0.00278 -0.00408 -0.00791 2.64608 R9 2.83582 0.00048 0.00578 0.00229 0.01249 2.84831 R10 2.63388 -0.00022 0.00171 0.00117 0.00454 2.63843 R11 2.05949 -0.00017 0.00003 -0.00074 -0.00072 2.05877 R12 2.05735 -0.00029 0.00029 -0.00105 -0.00077 2.05659 R13 2.10431 -0.00013 0.00708 0.00017 0.00724 2.11155 R14 3.46848 0.00118 0.00773 0.00536 0.00714 3.47562 R15 2.09810 -0.00093 -0.00256 -0.00552 -0.00808 2.09002 R16 2.09712 -0.00063 0.00089 -0.00229 -0.00140 2.09572 R17 2.70833 -0.00084 0.00543 -0.00430 0.00734 2.71567 R18 2.09647 -0.00048 -0.00478 -0.00224 -0.00703 2.08945 R19 2.77121 -0.00058 -0.00203 -0.00360 -0.00562 2.76559 R20 3.20727 -0.00540 0.01006 -0.01899 -0.00683 3.20044 A1 2.09661 0.00044 0.00232 0.00091 0.00363 2.10023 A2 2.09563 -0.00027 -0.00100 -0.00133 -0.00253 2.09310 A3 2.09095 -0.00017 -0.00132 0.00042 -0.00110 2.08985 A4 2.10099 0.00002 -0.00490 0.00050 -0.00844 2.09254 A5 2.09106 -0.00007 0.00171 -0.00083 0.00290 2.09396 A6 2.09111 0.00005 0.00317 0.00034 0.00554 2.09665 A7 2.08237 -0.00068 0.00228 -0.00214 0.00470 2.08707 A8 2.07233 0.00104 0.02914 0.01140 0.05650 2.12883 A9 2.12797 -0.00036 -0.03207 -0.00918 -0.06191 2.06606 A10 2.09463 0.00006 0.00335 0.00143 0.00546 2.10009 A11 2.08337 0.00048 -0.02847 0.00252 -0.03909 2.04428 A12 2.10517 -0.00054 0.02507 -0.00403 0.03256 2.13772 A13 2.10071 -0.00023 -0.00461 -0.00130 -0.00869 2.09202 A14 2.08902 0.00020 0.00166 0.00241 0.00546 2.09448 A15 2.09346 0.00004 0.00295 -0.00110 0.00323 2.09668 A16 2.09096 0.00038 0.00161 0.00073 0.00335 2.09431 A17 2.09346 -0.00012 -0.00096 0.00058 -0.00090 2.09256 A18 2.09876 -0.00026 -0.00065 -0.00132 -0.00248 2.09629 A19 1.90606 0.00082 0.00990 0.00669 0.02298 1.92904 A20 2.02449 -0.00160 -0.03109 -0.01805 -0.07887 1.94562 A21 1.93980 0.00015 0.02794 0.01294 0.05143 1.99124 A22 1.89636 0.00002 0.00469 -0.00002 0.00987 1.90623 A23 1.83993 -0.00041 -0.02657 -0.01104 -0.04101 1.79892 A24 1.84761 0.00110 0.01461 0.00964 0.03843 1.88604 A25 1.98427 0.00002 0.00463 -0.00463 0.00395 1.98822 A26 1.89980 -0.00075 -0.01924 0.00293 -0.01993 1.87987 A27 1.96189 -0.00007 0.00987 -0.00020 0.00743 1.96931 A28 1.80163 0.00063 0.00619 -0.00296 0.00605 1.80768 A29 1.88951 0.00037 -0.00705 0.00713 -0.00020 1.88931 A30 1.91983 -0.00015 0.00544 -0.00258 0.00252 1.92234 A31 1.81035 -0.00009 -0.01446 -0.00504 -0.01331 1.79704 A32 1.77237 0.00155 0.00104 0.00889 -0.02666 1.74571 A33 1.90517 -0.00096 0.00623 0.00572 0.02012 1.92529 A34 2.03238 0.00151 0.00975 0.03588 0.02948 2.06185 D1 -0.00485 -0.00007 0.00039 0.00018 0.00003 -0.00481 D2 -3.13929 -0.00013 0.00273 -0.00171 0.00099 -3.13830 D3 3.13570 -0.00001 -0.00159 0.00065 -0.00135 3.13435 D4 0.00126 -0.00007 0.00076 -0.00124 -0.00039 0.00087 D5 0.00263 -0.00003 -0.00339 -0.00656 -0.01032 -0.00769 D6 -3.13584 0.00001 -0.00086 -0.00479 -0.00538 -3.14122 D7 -3.13792 -0.00009 -0.00142 -0.00703 -0.00893 3.13633 D8 0.00679 -0.00005 0.00111 -0.00526 -0.00400 0.00280 D9 -0.00338 0.00012 0.00376 0.00955 0.01444 0.01106 D10 -3.11132 -0.00023 0.02764 0.00725 0.03482 -3.07650 D11 3.13106 0.00019 0.00141 0.01144 0.01347 -3.13866 D12 0.02312 -0.00017 0.02529 0.00914 0.03385 0.05697 D13 0.01380 -0.00007 -0.00485 -0.01290 -0.01871 -0.00492 D14 -3.13330 -0.00052 -0.03120 -0.02952 -0.06211 3.08778 D15 3.12062 0.00033 -0.02847 -0.01011 -0.03604 3.08458 D16 -0.02648 -0.00012 -0.05482 -0.02673 -0.07943 -0.10591 D17 1.47319 0.00056 0.26751 0.10922 0.37976 1.85296 D18 -2.66075 0.00008 0.25894 0.10136 0.35405 -2.30671 D19 -0.54945 0.00049 0.27789 0.11120 0.38501 -0.16444 D20 -1.63382 0.00020 0.29142 0.10670 0.39859 -1.23523 D21 0.51541 -0.00029 0.28286 0.09884 0.37288 0.88829 D22 2.62671 0.00012 0.30180 0.10868 0.40384 3.03055 D23 -0.01614 -0.00003 0.00193 0.00664 0.00861 -0.00753 D24 3.12498 -0.00004 -0.00208 0.00775 0.00519 3.13017 D25 3.13103 0.00042 0.02860 0.02345 0.05463 -3.09753 D26 -0.01104 0.00041 0.02459 0.02457 0.05121 0.04017 D27 -2.84256 0.00078 -0.09877 0.01137 -0.08616 -2.92872 D28 -0.84514 0.00110 -0.10073 0.00693 -0.08913 -0.93427 D29 1.28621 0.00033 -0.10078 0.00558 -0.09503 1.19118 D30 0.29349 0.00033 -0.12528 -0.00533 -0.13066 0.16283 D31 2.29091 0.00065 -0.12723 -0.00978 -0.13363 2.15728 D32 -1.86092 -0.00012 -0.12728 -0.01112 -0.13953 -2.00045 D33 0.00785 0.00009 0.00223 0.00316 0.00597 0.01382 D34 -3.13687 0.00004 -0.00031 0.00139 0.00102 -3.13585 D35 -3.13326 0.00010 0.00625 0.00204 0.00939 -3.12387 D36 0.00520 0.00005 0.00371 0.00027 0.00445 0.00965 D37 -2.14771 0.00009 -0.32120 -0.14020 -0.45590 -2.60361 D38 -0.17115 -0.00042 -0.31884 -0.13253 -0.44753 -0.61869 D39 0.00659 0.00003 -0.32687 -0.14444 -0.47351 -0.46691 D40 1.98315 -0.00048 -0.32451 -0.13677 -0.46514 1.51801 D41 1.97547 0.00011 -0.34815 -0.15243 -0.49732 1.47815 D42 -2.33116 -0.00041 -0.34579 -0.14476 -0.48895 -2.82011 D43 1.20230 -0.00073 -0.00377 -0.06250 -0.07372 1.12857 D44 -2.96748 -0.00072 -0.00429 -0.06807 -0.07546 -3.04294 D45 -0.95434 -0.00004 -0.00687 -0.06252 -0.07145 -1.02579 D46 -0.66579 -0.00009 0.19782 0.11226 0.31305 -0.35273 D47 1.23852 0.00017 0.18431 0.11248 0.29295 1.53147 Item Value Threshold Converged? Maximum Force 0.005395 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.925404 0.001800 NO RMS Displacement 0.212425 0.001200 NO Predicted change in Energy=-5.917060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823257 -2.410375 -1.557643 2 6 0 -2.033008 -2.371883 -0.408489 3 6 0 -1.423374 -1.166652 -0.017214 4 6 0 -1.627281 -0.006071 -0.782113 5 6 0 -2.427235 -0.047720 -1.930598 6 6 0 -3.018115 -1.250304 -2.323040 7 1 0 0.544632 -0.987017 0.802867 8 1 0 -3.290240 -3.345272 -1.864954 9 1 0 -1.883352 -3.275504 0.178894 10 6 0 -0.514995 -1.091466 1.141736 11 6 0 -1.006713 1.269968 -0.273727 12 1 0 -2.590508 0.857797 -2.513944 13 1 0 -3.636235 -1.288382 -3.217956 14 1 0 -1.370217 2.182752 -0.788102 15 16 0 -0.941114 0.320355 2.240781 16 8 0 0.355200 0.701724 2.802852 17 8 0 -1.437237 1.454385 1.084877 18 1 0 0.097736 1.260146 -0.325142 19 1 0 -0.491384 -2.010128 1.757140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395182 0.000000 3 C 2.424756 1.406176 0.000000 4 C 2.795082 2.429255 1.404848 0.000000 5 C 2.424473 2.806059 2.433266 1.400243 0.000000 6 C 1.403412 2.427732 2.804823 2.420123 1.396195 7 H 4.352084 3.166933 2.139591 2.862101 4.145613 8 H 1.089287 2.156249 3.412582 3.884359 3.409243 9 H 2.155790 1.088092 2.167324 3.417352 3.894144 10 C 3.788699 2.519331 1.474439 2.473147 3.766338 11 C 4.300371 3.786096 2.485261 1.507261 2.549393 12 H 3.413156 3.895457 3.419687 2.161785 1.089455 13 H 2.162507 3.411366 3.893112 3.407865 2.158289 14 H 4.878558 4.618236 3.437383 2.203874 2.719851 15 S 5.042556 3.931795 2.746326 3.116932 4.443472 16 O 6.229098 5.046118 3.821901 4.157304 5.541585 17 O 4.882656 4.150351 2.843349 2.377961 3.511340 18 H 4.850152 4.211727 2.880615 2.188106 3.265498 19 H 4.072545 2.682801 2.174486 3.428457 4.604126 6 7 8 9 10 6 C 0.000000 7 H 4.746976 0.000000 8 H 2.161662 5.233056 0.000000 9 H 3.413033 3.394351 2.482240 0.000000 10 C 4.277326 1.117386 4.671382 2.751270 0.000000 11 C 3.820628 2.942738 5.389521 4.651309 2.796729 12 H 2.159487 4.922772 4.310058 4.983535 4.633722 13 H 1.088299 5.808397 2.486186 4.308113 5.365429 14 H 4.105786 4.030542 5.950222 5.566951 3.895662 15 S 5.254462 2.446276 5.984336 4.250811 1.839216 16 O 6.439289 2.624438 7.173271 5.264467 2.594624 17 O 4.629084 3.157180 5.930585 4.836494 2.708343 18 H 4.472413 2.553794 5.921087 4.975025 2.838529 19 H 4.858969 1.740897 4.768204 2.455527 1.105993 11 12 13 14 15 11 C 0.000000 12 H 2.774322 0.000000 13 H 4.704043 2.489028 0.000000 14 H 1.109005 2.494623 4.804975 0.000000 15 S 2.688646 5.061300 6.296786 3.581450 0.000000 16 O 3.412191 6.080286 7.492810 4.250349 1.463488 17 O 1.437069 3.825894 5.556323 2.010737 1.693599 18 H 1.105688 3.489899 5.367112 1.794553 2.923419 19 H 3.892174 5.556391 5.929805 4.983056 2.422255 16 17 18 19 16 O 0.000000 17 O 2.594373 0.000000 18 H 3.187863 2.093329 0.000000 19 H 3.027269 3.653687 3.921435 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961873 -0.962555 0.209953 2 6 0 -1.689156 -1.502764 0.023144 3 6 0 -0.595966 -0.652743 -0.221257 4 6 0 -0.793991 0.737484 -0.261893 5 6 0 -2.071836 1.275633 -0.066479 6 6 0 -3.156491 0.426434 0.160995 7 1 0 1.000517 -1.055175 -1.587691 8 1 0 -3.810230 -1.620948 0.392585 9 1 0 -1.545448 -2.580721 0.059243 10 6 0 0.752568 -1.177069 -0.505002 11 6 0 0.426543 1.600170 -0.456582 12 1 0 -2.217599 2.355069 -0.088474 13 1 0 -4.152290 0.840143 0.308050 14 1 0 0.249339 2.678740 -0.269024 15 16 0 2.031798 -0.328819 0.508288 16 8 0 3.212876 -0.366832 -0.355082 17 8 0 1.384628 1.235680 0.550586 18 1 0 0.872133 1.492328 -1.462747 19 1 0 0.855983 -2.266655 -0.345858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4245969 0.6934896 0.5735752 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 341.4808451071 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.004448 0.004362 -0.006821 Ang= -1.06 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) = -0.779281188752E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9977 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 -0.000421487 0.002041708 -0.001239234 2 6 0.000207605 0.000999296 0.000473629 3 6 -0.000442839 -0.005442460 -0.003781134 4 6 0.000400299 0.005567288 -0.001294203 5 6 0.000180812 0.000384122 0.000449707 6 6 0.000410670 -0.001616062 0.001642081 7 1 -0.001848949 0.000328082 0.000506628 8 1 -0.000013633 0.000106500 0.000065684 9 1 0.000064202 0.000194834 0.000019816 10 6 0.005160755 -0.004194379 0.005452915 11 6 -0.003930865 0.000980260 -0.001520420 12 1 0.000078190 -0.000226094 -0.000024276 13 1 0.000146074 -0.000003805 -0.000026227 14 1 -0.000963176 -0.001017752 0.000947562 15 16 -0.000929830 0.002036289 -0.001708188 16 8 -0.000007187 0.001297215 0.000168039 17 8 0.003518173 -0.001221908 0.000177893 18 1 0.000125770 -0.000142067 0.000094158 19 1 -0.001734586 -0.000071068 -0.000404429 ------------------------------------------------------------------- Cartesian Forces: Max 0.005567288 RMS 0.001947479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004890735 RMS 0.001104073 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 30 29 DE= 3.65D-04 DEPred=-5.92D-04 R=-6.16D-01 Trust test=-6.16D-01 RLast= 1.59D+00 DXMaxT set to 3.92D-01 ITU= -1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49628. Iteration 1 RMS(Cart)= 0.10177257 RMS(Int)= 0.00976303 Iteration 2 RMS(Cart)= 0.01085675 RMS(Int)= 0.00155298 Iteration 3 RMS(Cart)= 0.00011153 RMS(Int)= 0.00154926 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00154926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63651 0.00010 -0.00184 0.00000 -0.00208 2.63443 R2 2.65206 -0.00202 -0.00025 0.00000 -0.00087 2.65120 R3 2.05845 -0.00010 0.00011 0.00000 0.00011 2.05857 R4 2.65729 -0.00164 0.00353 0.00000 0.00390 2.66119 R5 2.05620 -0.00014 0.00039 0.00000 0.00039 2.05659 R6 2.65478 0.00489 -0.00234 0.00000 -0.00158 2.65320 R7 2.78629 0.00477 0.01189 0.00000 0.01290 2.79919 R8 2.64608 -0.00104 0.00393 0.00000 0.00417 2.65024 R9 2.84831 -0.00223 -0.00620 0.00000 -0.00715 2.84116 R10 2.63843 -0.00027 -0.00226 0.00000 -0.00263 2.63579 R11 2.05877 -0.00019 0.00036 0.00000 0.00036 2.05913 R12 2.05659 -0.00006 0.00038 0.00000 0.00038 2.05697 R13 2.11155 -0.00188 -0.00359 0.00000 -0.00359 2.10796 R14 3.47562 0.00200 -0.00354 0.00000 -0.00228 3.47333 R15 2.09002 -0.00020 0.00401 0.00000 0.00401 2.09403 R16 2.09572 -0.00096 0.00069 0.00000 0.00069 2.09641 R17 2.71567 -0.00164 -0.00364 0.00000 -0.00497 2.71070 R18 2.08945 0.00012 0.00349 0.00000 0.00349 2.09293 R19 2.76559 0.00040 0.00279 0.00000 0.00279 2.76838 R20 3.20044 -0.00108 0.00339 0.00000 0.00298 3.20342 A1 2.10023 0.00063 -0.00180 0.00000 -0.00189 2.09834 A2 2.09310 -0.00031 0.00126 0.00000 0.00130 2.09440 A3 2.08985 -0.00032 0.00054 0.00000 0.00059 2.09044 A4 2.09254 -0.00009 0.00419 0.00000 0.00511 2.09765 A5 2.09396 0.00020 -0.00144 0.00000 -0.00190 2.09207 A6 2.09665 -0.00011 -0.00275 0.00000 -0.00321 2.09344 A7 2.08707 -0.00049 -0.00233 0.00000 -0.00337 2.08370 A8 2.12883 0.00047 -0.02804 0.00000 -0.03172 2.09711 A9 2.06606 0.00006 0.03073 0.00000 0.03546 2.10152 A10 2.10009 -0.00064 -0.00271 0.00000 -0.00286 2.09723 A11 2.04428 0.00125 0.01940 0.00000 0.02241 2.06669 A12 2.13772 -0.00063 -0.01616 0.00000 -0.01879 2.11893 A13 2.09202 -0.00015 0.00431 0.00000 0.00495 2.09697 A14 2.09448 0.00016 -0.00271 0.00000 -0.00303 2.09145 A15 2.09668 -0.00002 -0.00160 0.00000 -0.00192 2.09476 A16 2.09431 0.00072 -0.00166 0.00000 -0.00190 2.09241 A17 2.09256 -0.00034 0.00045 0.00000 0.00056 2.09313 A18 2.09629 -0.00039 0.00123 0.00000 0.00135 2.09764 A19 1.92904 0.00034 -0.01140 0.00000 -0.01311 1.91593 A20 1.94562 -0.00238 0.03914 0.00000 0.04624 1.99186 A21 1.99124 0.00023 -0.02553 0.00000 -0.02789 1.96335 A22 1.90623 -0.00034 -0.00490 0.00000 -0.00635 1.89988 A23 1.79892 0.00047 0.02035 0.00000 0.02123 1.82015 A24 1.88604 0.00190 -0.01907 0.00000 -0.02231 1.86373 A25 1.98822 0.00002 -0.00196 0.00000 -0.00293 1.98529 A26 1.87987 -0.00038 0.00989 0.00000 0.01087 1.89074 A27 1.96931 -0.00017 -0.00369 0.00000 -0.00318 1.96614 A28 1.80768 0.00029 -0.00300 0.00000 -0.00364 1.80404 A29 1.88931 0.00061 0.00010 0.00000 0.00017 1.88948 A30 1.92234 -0.00038 -0.00125 0.00000 -0.00128 1.92107 A31 1.79704 0.00091 0.00661 0.00000 0.00522 1.80226 A32 1.74571 0.00139 0.01323 0.00000 0.02160 1.76731 A33 1.92529 -0.00057 -0.00999 0.00000 -0.01160 1.91369 A34 2.06185 0.00234 -0.01463 0.00000 -0.01106 2.05079 D1 -0.00481 -0.00017 -0.00002 0.00000 0.00008 -0.00473 D2 -3.13830 -0.00024 -0.00049 0.00000 -0.00051 -3.13881 D3 3.13435 -0.00005 0.00067 0.00000 0.00075 3.13510 D4 0.00087 -0.00012 0.00019 0.00000 0.00016 0.00103 D5 -0.00769 -0.00008 0.00512 0.00000 0.00520 -0.00249 D6 -3.14122 0.00002 0.00267 0.00000 0.00262 -3.13860 D7 3.13633 -0.00020 0.00443 0.00000 0.00452 3.14085 D8 0.00280 -0.00010 0.00198 0.00000 0.00195 0.00474 D9 0.01106 0.00030 -0.00717 0.00000 -0.00739 0.00367 D10 -3.07650 -0.00080 -0.01728 0.00000 -0.01734 -3.09384 D11 -3.13866 0.00037 -0.00669 0.00000 -0.00679 3.13774 D12 0.05697 -0.00073 -0.01680 0.00000 -0.01674 0.04023 D13 -0.00492 -0.00020 0.00929 0.00000 0.00949 0.00457 D14 3.08778 -0.00076 0.03082 0.00000 0.03101 3.11879 D15 3.08458 0.00088 0.01788 0.00000 0.01738 3.10197 D16 -0.10591 0.00032 0.03942 0.00000 0.03891 -0.06700 D17 1.85296 0.00059 -0.18847 0.00000 -0.18918 1.66378 D18 -2.30671 -0.00123 -0.17571 0.00000 -0.17467 -2.48137 D19 -0.16444 -0.00038 -0.19107 0.00000 -0.19004 -0.35449 D20 -1.23523 -0.00049 -0.19781 0.00000 -0.19805 -1.43328 D21 0.88829 -0.00230 -0.18505 0.00000 -0.18354 0.70475 D22 3.03055 -0.00146 -0.20042 0.00000 -0.19891 2.83164 D23 -0.00753 -0.00003 -0.00427 0.00000 -0.00428 -0.01181 D24 3.13017 -0.00003 -0.00257 0.00000 -0.00247 3.12770 D25 -3.09753 0.00050 -0.02711 0.00000 -0.02767 -3.12520 D26 0.04017 0.00051 -0.02541 0.00000 -0.02585 0.01431 D27 -2.92872 0.00120 0.04276 0.00000 0.04253 -2.88619 D28 -0.93427 0.00132 0.04424 0.00000 0.04330 -0.89097 D29 1.19118 0.00048 0.04716 0.00000 0.04722 1.23840 D30 0.16283 0.00063 0.06484 0.00000 0.06484 0.22767 D31 2.15728 0.00075 0.06632 0.00000 0.06561 2.22289 D32 -2.00045 -0.00009 0.06924 0.00000 0.06953 -1.93092 D33 0.01382 0.00018 -0.00296 0.00000 -0.00308 0.01075 D34 -3.13585 0.00008 -0.00051 0.00000 -0.00049 -3.13634 D35 -3.12387 0.00018 -0.00466 0.00000 -0.00489 -3.12876 D36 0.00965 0.00008 -0.00221 0.00000 -0.00231 0.00734 D37 -2.60361 0.00108 0.22625 0.00000 0.22538 -2.37823 D38 -0.61869 0.00120 0.22210 0.00000 0.22181 -0.39687 D39 -0.46691 -0.00029 0.23499 0.00000 0.23546 -0.23145 D40 1.51801 -0.00018 0.23084 0.00000 0.23190 1.74990 D41 1.47815 0.00105 0.24681 0.00000 0.24599 1.72414 D42 -2.82011 0.00116 0.24266 0.00000 0.24242 -2.57769 D43 1.12857 -0.00085 0.03659 0.00000 0.03836 1.16694 D44 -3.04294 -0.00086 0.03745 0.00000 0.03824 -3.00470 D45 -1.02579 -0.00017 0.03546 0.00000 0.03599 -0.98980 D46 -0.35273 0.00029 -0.15536 0.00000 -0.15622 -0.50895 D47 1.53147 0.00175 -0.14539 0.00000 -0.14450 1.38697 Item Value Threshold Converged? Maximum Force 0.004891 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.470372 0.001800 NO RMS Displacement 0.107484 0.001200 NO Predicted change in Energy=-7.728089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.774533 -2.416290 -1.591863 2 6 0 -2.009518 -2.373578 -0.427221 3 6 0 -1.440097 -1.159145 0.001796 4 6 0 -1.654103 0.006215 -0.751459 5 6 0 -2.432851 -0.041108 -1.916865 6 6 0 -2.986728 -1.249025 -2.340691 7 1 0 0.493612 -1.204349 0.904690 8 1 0 -3.208552 -3.358553 -1.924196 9 1 0 -1.846489 -3.283087 0.147765 10 6 0 -0.577644 -1.125934 1.205633 11 6 0 -1.060911 1.296367 -0.257420 12 1 0 -2.606215 0.869096 -2.490271 13 1 0 -3.587189 -1.287395 -3.247778 14 1 0 -1.478431 2.197957 -0.750897 15 16 0 -0.794587 0.375054 2.244021 16 8 0 0.580651 0.756935 2.574184 17 8 0 -1.434498 1.467621 1.116887 18 1 0 0.041681 1.324969 -0.357941 19 1 0 -0.740294 -1.999395 1.867849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394082 0.000000 3 C 2.429173 1.408241 0.000000 4 C 2.798244 2.427934 1.404014 0.000000 5 C 2.421541 2.799762 2.432453 1.402447 0.000000 6 C 1.402953 2.425062 2.808450 2.424288 1.394801 7 H 4.287464 3.067041 2.134594 2.970012 4.228295 8 H 1.089347 2.156105 3.416763 3.887580 3.406935 9 H 2.153813 1.088299 2.167393 3.415424 3.888052 10 C 3.783824 2.504614 1.481267 2.504143 3.790598 11 C 4.301286 3.794362 2.498103 1.503478 2.534722 12 H 3.410166 3.889365 3.418186 2.162071 1.089643 13 H 2.162606 3.409454 3.896946 3.412017 2.158022 14 H 4.866044 4.613649 3.440662 2.198772 2.698854 15 S 5.140603 4.020768 2.792494 3.138106 4.491110 16 O 6.219531 5.051487 3.791038 4.076470 5.466954 17 O 4.921157 4.179681 2.853657 2.382153 3.532227 18 H 4.842586 4.229831 2.914773 2.183953 3.227959 19 H 4.035039 2.649206 2.162845 3.423199 4.585161 6 7 8 9 10 6 C 0.000000 7 H 4.758913 0.000000 8 H 2.161662 5.133148 0.000000 9 H 3.410274 3.220273 2.480712 0.000000 10 C 4.288968 1.115485 4.658550 2.717050 0.000000 11 C 3.811536 3.165536 5.390620 4.663980 2.870821 12 H 2.157221 5.043199 4.307698 4.977655 4.664221 13 H 1.088500 5.822613 2.486952 4.306105 5.377388 14 H 4.084616 4.266803 5.936729 5.566409 3.960768 15 S 5.335044 2.438807 6.094348 4.345433 1.838010 16 O 6.395785 2.577096 7.178490 5.300972 2.599957 17 O 4.663092 3.301826 5.973894 4.866021 2.732874 18 H 4.441621 2.862852 5.912067 5.005507 2.972415 19 H 4.829216 1.755648 4.724321 2.414585 1.108115 11 12 13 14 15 11 C 0.000000 12 H 2.748845 0.000000 13 H 4.690432 2.487284 0.000000 14 H 1.109373 2.462355 4.777966 0.000000 15 S 2.678984 5.093093 6.381397 3.572136 0.000000 16 O 3.317181 5.984764 7.446168 4.168037 1.464964 17 O 1.434439 3.839628 5.592361 2.005976 1.695175 18 H 1.107533 3.430161 5.323936 1.796458 2.893421 19 H 3.934668 5.541040 5.897576 5.002044 2.404675 16 17 18 19 16 O 0.000000 17 O 2.586429 0.000000 18 H 3.034882 2.091548 0.000000 19 H 3.137063 3.614701 4.076398 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 -3.001678 -0.927822 0.152336 2 6 0 -1.730855 -1.488847 0.035186 3 6 0 -0.606598 -0.662197 -0.154126 4 6 0 -0.778042 0.729798 -0.219028 5 6 0 -2.057791 1.288914 -0.090603 6 6 0 -3.168034 0.463751 0.088105 7 1 0 0.961401 -1.352171 -1.427626 8 1 0 -3.869975 -1.570511 0.292644 9 1 0 -1.608853 -2.569217 0.083251 10 6 0 0.735209 -1.261783 -0.339062 11 6 0 0.440490 1.593384 -0.391781 12 1 0 -2.183024 2.370662 -0.128797 13 1 0 -4.162180 0.896777 0.182952 14 1 0 0.260895 2.667217 -0.178863 15 16 0 2.093698 -0.328483 0.474410 16 8 0 3.148653 -0.316325 -0.541977 17 8 0 1.405485 1.215603 0.600027 18 1 0 0.882757 1.509501 -1.403707 19 1 0 0.790486 -2.301939 0.039012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4297896 0.6881102 0.5680201 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 341.1715470923 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000643 0.002468 -0.003300 Ang= -0.48 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004157 -0.001966 0.003504 Ang= 0.66 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) = -0.786543029877E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9977 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 -0.000331851 0.001468672 -0.000993687 2 6 -0.000117908 0.001065347 0.000509908 3 6 -0.000348758 -0.003906641 -0.000541826 4 6 0.000588865 0.002642868 -0.001737667 5 6 0.000379012 0.000524825 0.000560400 6 6 0.000189702 -0.001362130 0.001118982 7 1 -0.000829008 0.000545575 0.000233497 8 1 0.000026244 0.000119906 0.000099947 9 1 -0.000064348 0.000121546 -0.000004957 10 6 0.002280275 -0.002698508 0.002362842 11 6 -0.002028759 0.001775982 -0.000779563 12 1 0.000080244 -0.000186520 -0.000033118 13 1 0.000173478 0.000038468 0.000073654 14 1 -0.000654388 -0.000829511 0.000608800 15 16 -0.002926886 0.003324094 -0.002682192 16 8 -0.000155723 0.000487274 -0.000240431 17 8 0.004181154 -0.003092941 0.002001780 18 1 -0.000215262 -0.000242205 0.000139308 19 1 -0.000226085 0.000203898 -0.000695678 ------------------------------------------------------------------- Cartesian Forces: Max 0.004181154 RMS 0.001463273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004050491 RMS 0.000767413 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 29 31 ITU= 0 -1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00692 0.00924 0.01987 0.02045 Eigenvalues --- 0.02124 0.02154 0.02200 0.02274 0.02504 Eigenvalues --- 0.02599 0.04456 0.05242 0.06483 0.07450 Eigenvalues --- 0.08273 0.10166 0.10755 0.11528 0.11731 Eigenvalues --- 0.13775 0.15484 0.15978 0.16000 0.16134 Eigenvalues --- 0.17285 0.18656 0.20719 0.21991 0.23101 Eigenvalues --- 0.23205 0.24526 0.30582 0.31660 0.33532 Eigenvalues --- 0.33677 0.33689 0.33801 0.36561 0.37427 Eigenvalues --- 0.38332 0.39356 0.40150 0.43109 0.44006 Eigenvalues --- 0.44357 0.48477 0.48742 0.53305 0.64658 Eigenvalues --- 0.74601 RFO step: Lambda=-4.65036995D-04 EMin= 8.54798231D-04 Quartic linear search produced a step of -0.00438. Iteration 1 RMS(Cart)= 0.02016216 RMS(Int)= 0.00035061 Iteration 2 RMS(Cart)= 0.00042696 RMS(Int)= 0.00009154 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63443 0.00008 -0.00001 0.00125 0.00127 2.63570 R2 2.65120 -0.00155 0.00000 -0.00494 -0.00490 2.64629 R3 2.05857 -0.00014 0.00000 -0.00040 -0.00040 2.05817 R4 2.66119 -0.00131 0.00001 -0.00281 -0.00280 2.65839 R5 2.05659 -0.00011 0.00000 0.00006 0.00006 2.05665 R6 2.65320 0.00301 -0.00001 0.00726 0.00720 2.66040 R7 2.79919 0.00171 0.00005 -0.00120 -0.00109 2.79809 R8 2.65024 -0.00108 0.00002 -0.00225 -0.00226 2.64798 R9 2.84116 -0.00100 -0.00002 0.00148 0.00139 2.84255 R10 2.63579 -0.00013 -0.00001 0.00111 0.00112 2.63691 R11 2.05913 -0.00015 0.00000 -0.00039 -0.00039 2.05874 R12 2.05697 -0.00016 0.00000 -0.00054 -0.00054 2.05643 R13 2.10796 -0.00090 -0.00002 -0.00096 -0.00098 2.10698 R14 3.47333 0.00130 -0.00002 0.00408 0.00414 3.47748 R15 2.09403 -0.00054 0.00002 -0.00353 -0.00352 2.09052 R16 2.09641 -0.00070 0.00000 -0.00162 -0.00162 2.09480 R17 2.71070 -0.00111 -0.00001 -0.00492 -0.00501 2.70569 R18 2.09293 -0.00023 0.00002 -0.00065 -0.00064 2.09230 R19 2.76838 -0.00007 0.00001 -0.00124 -0.00123 2.76715 R20 3.20342 -0.00405 0.00002 -0.01996 -0.01996 3.18346 A1 2.09834 0.00042 -0.00001 0.00007 0.00008 2.09842 A2 2.09440 -0.00025 0.00001 -0.00134 -0.00134 2.09306 A3 2.09044 -0.00018 0.00000 0.00126 0.00126 2.09170 A4 2.09765 -0.00004 0.00001 0.00274 0.00271 2.10037 A5 2.09207 0.00005 0.00000 -0.00197 -0.00196 2.09011 A6 2.09344 0.00000 -0.00001 -0.00076 -0.00075 2.09269 A7 2.08370 -0.00045 -0.00001 -0.00352 -0.00354 2.08016 A8 2.09711 0.00082 -0.00011 -0.00161 -0.00159 2.09553 A9 2.10152 -0.00035 0.00012 0.00554 0.00549 2.10701 A10 2.09723 -0.00018 -0.00001 -0.00017 -0.00014 2.09709 A11 2.06669 0.00067 0.00007 0.01294 0.01272 2.07942 A12 2.11893 -0.00050 -0.00006 -0.01294 -0.01279 2.10614 A13 2.09697 -0.00019 0.00002 0.00103 0.00098 2.09795 A14 2.09145 0.00017 -0.00001 0.00143 0.00145 2.09291 A15 2.09476 0.00002 -0.00001 -0.00246 -0.00243 2.09233 A16 2.09241 0.00044 -0.00001 -0.00012 -0.00013 2.09228 A17 2.09313 -0.00016 0.00000 0.00141 0.00141 2.09454 A18 2.09764 -0.00027 0.00000 -0.00130 -0.00129 2.09634 A19 1.91593 0.00066 -0.00004 0.00308 0.00297 1.91890 A20 1.99186 -0.00183 0.00014 -0.00370 -0.00353 1.98833 A21 1.96335 0.00009 -0.00010 0.00079 0.00073 1.96407 A22 1.89988 0.00003 -0.00002 -0.00477 -0.00482 1.89506 A23 1.82015 0.00002 0.00009 -0.00285 -0.00275 1.81740 A24 1.86373 0.00120 -0.00007 0.00736 0.00731 1.87104 A25 1.98529 -0.00004 0.00000 -0.00652 -0.00638 1.97892 A26 1.89074 -0.00058 0.00004 0.00950 0.00906 1.89980 A27 1.96614 -0.00009 -0.00002 -0.00285 -0.00278 1.96335 A28 1.80404 0.00041 -0.00001 -0.00557 -0.00539 1.79864 A29 1.88948 0.00050 0.00000 0.00879 0.00875 1.89823 A30 1.92107 -0.00018 -0.00001 -0.00370 -0.00355 1.91752 A31 1.80226 0.00007 0.00004 0.00260 0.00255 1.80481 A32 1.76731 0.00119 0.00002 0.00903 0.00889 1.77620 A33 1.91369 -0.00081 -0.00004 -0.00235 -0.00232 1.91137 A34 2.05079 0.00180 -0.00008 0.02452 0.02412 2.07491 D1 -0.00473 -0.00009 0.00000 0.00014 0.00014 -0.00459 D2 -3.13881 -0.00014 0.00000 -0.00045 -0.00045 -3.13926 D3 3.13510 -0.00002 0.00000 0.00005 0.00004 3.13515 D4 0.00103 -0.00007 0.00000 -0.00055 -0.00055 0.00048 D5 -0.00249 -0.00005 0.00002 -0.00533 -0.00532 -0.00781 D6 -3.13860 0.00001 0.00001 -0.00469 -0.00468 3.13991 D7 3.14085 -0.00012 0.00002 -0.00523 -0.00522 3.13564 D8 0.00474 -0.00007 0.00001 -0.00459 -0.00458 0.00016 D9 0.00367 0.00018 -0.00003 0.00892 0.00888 0.01255 D10 -3.09384 -0.00036 -0.00008 -0.00168 -0.00172 -3.09556 D11 3.13774 0.00023 -0.00003 0.00951 0.00946 -3.13598 D12 0.04023 -0.00031 -0.00007 -0.00109 -0.00114 0.03909 D13 0.00457 -0.00012 0.00004 -0.01287 -0.01282 -0.00825 D14 3.11879 -0.00056 0.00014 -0.02039 -0.02033 3.09846 D15 3.10197 0.00045 0.00008 -0.00243 -0.00233 3.09964 D16 -0.06700 0.00001 0.00018 -0.00994 -0.00984 -0.07683 D17 1.66378 0.00056 -0.00083 0.00198 0.00115 1.66493 D18 -2.48137 -0.00020 -0.00079 -0.00454 -0.00539 -2.48676 D19 -0.35449 0.00007 -0.00085 0.00309 0.00225 -0.35224 D20 -1.43328 0.00002 -0.00088 -0.00850 -0.00938 -1.44266 D21 0.70475 -0.00075 -0.00083 -0.01502 -0.01592 0.68883 D22 2.83164 -0.00048 -0.00090 -0.00739 -0.00829 2.82335 D23 -0.01181 -0.00002 -0.00002 0.00779 0.00779 -0.00402 D24 3.12770 -0.00002 -0.00001 0.00781 0.00781 3.13551 D25 -3.12520 0.00041 -0.00012 0.01511 0.01500 -3.11020 D26 0.01431 0.00041 -0.00011 0.01514 0.01502 0.02933 D27 -2.88619 0.00087 0.00019 0.04863 0.04891 -2.83728 D28 -0.89097 0.00098 0.00020 0.04413 0.04439 -0.84659 D29 1.23840 0.00029 0.00021 0.04424 0.04441 1.28281 D30 0.22767 0.00043 0.00029 0.04124 0.04158 0.26925 D31 2.22289 0.00055 0.00030 0.03674 0.03705 2.25994 D32 -1.93092 -0.00014 0.00031 0.03685 0.03707 -1.89385 D33 0.01075 0.00011 -0.00001 0.00136 0.00135 0.01209 D34 -3.13634 0.00005 0.00000 0.00073 0.00072 -3.13562 D35 -3.12876 0.00011 -0.00002 0.00134 0.00132 -3.12744 D36 0.00734 0.00006 -0.00001 0.00070 0.00069 0.00803 D37 -2.37823 0.00028 0.00101 0.00390 0.00499 -2.37324 D38 -0.39687 -0.00016 0.00099 0.00531 0.00641 -0.39047 D39 -0.23145 -0.00012 0.00104 0.00172 0.00278 -0.22867 D40 1.74990 -0.00056 0.00102 0.00313 0.00420 1.75410 D41 1.72414 0.00050 0.00110 -0.00017 0.00092 1.72507 D42 -2.57769 0.00006 0.00108 0.00124 0.00234 -2.57534 D43 1.16694 -0.00055 0.00015 -0.04780 -0.04773 1.11921 D44 -3.00470 -0.00065 0.00016 -0.05375 -0.05368 -3.05838 D45 -0.98980 0.00006 0.00016 -0.04814 -0.04795 -1.03775 D46 -0.50895 0.00018 -0.00069 0.01923 0.01879 -0.49016 D47 1.38697 0.00052 -0.00065 0.02536 0.02481 1.41178 Item Value Threshold Converged? Maximum Force 0.004050 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.111545 0.001800 NO RMS Displacement 0.020150 0.001200 NO Predicted change in Energy=-2.377140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776128 -2.412969 -1.590640 2 6 0 -2.013444 -2.371755 -0.423612 3 6 0 -1.434449 -1.163311 0.004636 4 6 0 -1.647220 0.005476 -0.750768 5 6 0 -2.418876 -0.042464 -1.919424 6 6 0 -2.976489 -1.249280 -2.343427 7 1 0 0.494322 -1.227181 0.919876 8 1 0 -3.216254 -3.353506 -1.919120 9 1 0 -1.860883 -3.281251 0.154323 10 6 0 -0.577949 -1.138089 1.212199 11 6 0 -1.074649 1.307815 -0.262171 12 1 0 -2.585748 0.865477 -2.497933 13 1 0 -3.570883 -1.285888 -3.254234 14 1 0 -1.537458 2.196995 -0.735436 15 16 0 -0.781685 0.374607 2.240104 16 8 0 0.594850 0.746998 2.572803 17 8 0 -1.405876 1.468658 1.121460 18 1 0 0.023057 1.364374 -0.395303 19 1 0 -0.750936 -2.008353 1.872891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394755 0.000000 3 C 2.430361 1.406758 0.000000 4 C 2.797980 2.427422 1.407825 0.000000 5 C 2.419715 2.797753 2.434626 1.401252 0.000000 6 C 1.400358 2.423447 2.810459 2.424445 1.395391 7 H 4.290061 3.066577 2.135860 2.982733 4.236968 8 H 1.089137 2.155721 3.416522 3.887116 3.405702 9 H 2.153249 1.088332 2.165622 3.415760 3.886067 10 C 3.783281 2.501690 1.480688 2.510841 3.794268 11 C 4.301639 3.800873 2.511396 1.504212 2.525211 12 H 3.406998 3.887160 3.421159 2.161718 1.089439 13 H 2.160901 3.408394 3.898668 3.411077 2.157531 14 H 4.849479 4.604049 3.442379 2.194319 2.682145 15 S 5.140329 4.019343 2.790808 3.135399 4.489545 16 O 6.219578 5.050576 3.789831 4.077114 5.466800 17 O 4.929514 4.183917 2.859262 2.388386 3.543534 18 H 4.851039 4.255208 2.945075 2.182380 3.203931 19 H 4.032513 2.645735 2.161403 3.426722 4.585673 6 7 8 9 10 6 C 0.000000 7 H 4.764048 0.000000 8 H 2.159928 5.133179 0.000000 9 H 3.407673 3.217493 2.478188 0.000000 10 C 4.290435 1.114968 4.655522 2.712594 0.000000 11 C 3.806227 3.207041 5.390721 4.674522 2.898780 12 H 2.156096 5.054450 4.304925 4.975464 4.670184 13 H 1.088216 5.826880 2.486631 4.303933 5.378525 14 H 4.066111 4.311979 5.918406 5.559447 3.979538 15 S 5.335066 2.436580 6.093037 4.345164 1.840203 16 O 6.396007 2.576754 7.177467 5.301553 2.603892 17 O 4.675409 3.304382 5.981293 4.868678 2.736573 18 H 4.429859 2.944138 5.922292 5.043129 3.034401 19 H 4.827692 1.751895 4.718747 2.409508 1.106254 11 12 13 14 15 11 C 0.000000 12 H 2.734541 0.000000 13 H 4.680911 2.484121 0.000000 14 H 1.108518 2.445046 4.754959 0.000000 15 S 2.686650 5.093584 6.381585 3.570172 0.000000 16 O 3.337487 5.986870 7.445826 4.194481 1.464313 17 O 1.431788 3.854339 5.605486 1.998962 1.684616 18 H 1.107195 3.387597 5.302243 1.801153 2.927904 19 H 3.957304 5.543423 5.895886 5.010682 2.411284 16 17 18 19 16 O 0.000000 17 O 2.574898 0.000000 18 H 3.085086 2.086455 0.000000 19 H 3.145311 3.617072 4.137519 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 -3.001768 -0.927110 0.154058 2 6 0 -1.730072 -1.488510 0.040210 3 6 0 -0.605233 -0.666502 -0.154738 4 6 0 -0.777677 0.729287 -0.218050 5 6 0 -2.057703 1.286568 -0.097720 6 6 0 -3.168684 0.461325 0.080636 7 1 0 0.964350 -1.372781 -1.419443 8 1 0 -3.868656 -1.570351 0.298854 9 1 0 -1.609526 -2.568694 0.096213 10 6 0 0.734114 -1.272102 -0.333160 11 6 0 0.431751 1.610627 -0.370287 12 1 0 -2.185976 2.367539 -0.141588 13 1 0 -4.162726 0.895379 0.168344 14 1 0 0.240021 2.670146 -0.106715 15 16 0 2.093600 -0.326318 0.469111 16 8 0 3.148337 -0.320147 -0.546618 17 8 0 1.418025 1.212303 0.588158 18 1 0 0.860208 1.569371 -1.390387 19 1 0 0.785438 -2.308268 0.050928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4247806 0.6883515 0.5671313 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 341.0903764505 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000414 -0.000285 -0.000113 Ang= -0.06 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) = -0.789262363997E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9977 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 -0.000138658 0.000324007 -0.000420731 2 6 0.000131666 0.000383224 0.000543750 3 6 -0.001302463 -0.000624204 -0.001783654 4 6 0.000638850 0.001323152 0.000178581 5 6 0.000185455 0.000118726 0.000246841 6 6 -0.000039663 -0.000473957 0.000229073 7 1 -0.000614821 0.000480054 -0.000155085 8 1 -0.000041926 -0.000063764 0.000036532 9 1 0.000019833 -0.000020774 -0.000008047 10 6 0.002634036 -0.000602534 0.001548041 11 6 -0.000443612 -0.000755081 -0.000822936 12 1 0.000012893 0.000004044 -0.000030522 13 1 -0.000002190 0.000019967 -0.000105778 14 1 -0.000291073 -0.000078481 0.000156570 15 16 -0.001748922 0.001096146 -0.000912500 16 8 0.000480574 0.000077424 -0.000093889 17 8 0.001084212 -0.001133485 0.001267618 18 1 -0.000005370 -0.000085603 0.000073236 19 1 -0.000558821 0.000011139 0.000052899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634036 RMS 0.000728512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001716824 RMS 0.000311876 Search for a local minimum. Step number 32 out of a maximum of 111 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 27 31 32 DE= -2.72D-04 DEPred=-2.38D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 6.5968D-01 4.5781D-01 Trust test= 1.14D+00 RLast= 1.53D-01 DXMaxT set to 4.58D-01 ITU= 1 0 -1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00088 0.00657 0.00903 0.01982 0.02045 Eigenvalues --- 0.02124 0.02154 0.02200 0.02270 0.02460 Eigenvalues --- 0.02568 0.04504 0.05250 0.06643 0.07439 Eigenvalues --- 0.08088 0.10212 0.10742 0.11536 0.11656 Eigenvalues --- 0.13793 0.15371 0.15980 0.16000 0.16134 Eigenvalues --- 0.17393 0.18468 0.20612 0.21991 0.23122 Eigenvalues --- 0.23293 0.24547 0.30571 0.31399 0.33516 Eigenvalues --- 0.33680 0.33689 0.33796 0.36511 0.37267 Eigenvalues --- 0.38075 0.39434 0.40140 0.43192 0.44325 Eigenvalues --- 0.44442 0.48475 0.48778 0.53294 0.64668 Eigenvalues --- 0.73766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 RFO step: Lambda=-1.62554076D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22371 -0.22371 Iteration 1 RMS(Cart)= 0.01385269 RMS(Int)= 0.00013741 Iteration 2 RMS(Cart)= 0.00015696 RMS(Int)= 0.00005209 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63570 0.00023 0.00028 0.00073 0.00103 2.63673 R2 2.64629 -0.00031 -0.00110 0.00034 -0.00073 2.64556 R3 2.05817 0.00006 -0.00009 0.00028 0.00019 2.05836 R4 2.65839 -0.00045 -0.00063 -0.00088 -0.00152 2.65687 R5 2.05665 0.00002 0.00001 0.00012 0.00013 2.05678 R6 2.66040 0.00012 0.00161 -0.00059 0.00101 2.66142 R7 2.79809 0.00172 -0.00024 0.00104 0.00080 2.79889 R8 2.64798 -0.00018 -0.00051 -0.00014 -0.00065 2.64733 R9 2.84255 -0.00113 0.00031 -0.00129 -0.00097 2.84158 R10 2.63691 0.00025 0.00025 0.00090 0.00116 2.63807 R11 2.05874 0.00002 -0.00009 0.00013 0.00005 2.05879 R12 2.05643 0.00009 -0.00012 0.00034 0.00022 2.05665 R13 2.10698 -0.00059 -0.00022 -0.00138 -0.00160 2.10539 R14 3.47748 0.00012 0.00093 0.00065 0.00157 3.47905 R15 2.09052 0.00011 -0.00079 -0.00027 -0.00105 2.08946 R16 2.09480 -0.00001 -0.00036 0.00026 -0.00010 2.09470 R17 2.70569 0.00024 -0.00112 0.00188 0.00075 2.70644 R18 2.09230 -0.00002 -0.00014 -0.00048 -0.00063 2.09167 R19 2.76715 0.00045 -0.00028 0.00026 -0.00002 2.76713 R20 3.18346 -0.00162 -0.00446 -0.00175 -0.00623 3.17724 A1 2.09842 -0.00003 0.00002 -0.00017 -0.00015 2.09827 A2 2.09306 -0.00003 -0.00030 -0.00014 -0.00044 2.09262 A3 2.09170 0.00006 0.00028 0.00031 0.00059 2.09229 A4 2.10037 -0.00006 0.00061 -0.00068 -0.00010 2.10026 A5 2.09011 0.00002 -0.00044 0.00039 -0.00003 2.09008 A6 2.09269 0.00003 -0.00017 0.00028 0.00012 2.09281 A7 2.08016 0.00022 -0.00079 0.00138 0.00059 2.08075 A8 2.09553 0.00007 -0.00036 0.00255 0.00230 2.09783 A9 2.10701 -0.00028 0.00123 -0.00394 -0.00284 2.10417 A10 2.09709 -0.00017 -0.00003 -0.00049 -0.00051 2.09658 A11 2.07942 0.00010 0.00285 -0.00186 0.00086 2.08027 A12 2.10614 0.00008 -0.00286 0.00225 -0.00051 2.10564 A13 2.09795 0.00002 0.00022 -0.00017 0.00002 2.09796 A14 2.09291 0.00000 0.00033 0.00003 0.00037 2.09327 A15 2.09233 -0.00002 -0.00054 0.00015 -0.00038 2.09195 A16 2.09228 0.00002 -0.00003 0.00010 0.00008 2.09236 A17 2.09454 0.00002 0.00032 0.00009 0.00040 2.09494 A18 2.09634 -0.00005 -0.00029 -0.00019 -0.00048 2.09586 A19 1.91890 0.00003 0.00066 0.00049 0.00115 1.92005 A20 1.98833 -0.00046 -0.00079 -0.00613 -0.00704 1.98129 A21 1.96407 -0.00006 0.00016 0.00073 0.00095 1.96502 A22 1.89506 0.00012 -0.00108 0.00118 0.00011 1.89517 A23 1.81740 0.00033 -0.00062 0.00382 0.00319 1.82059 A24 1.87104 0.00011 0.00163 0.00083 0.00252 1.87356 A25 1.97892 -0.00015 -0.00143 -0.00015 -0.00151 1.97741 A26 1.89980 0.00012 0.00203 -0.00047 0.00137 1.90117 A27 1.96335 0.00001 -0.00062 0.00105 0.00045 1.96381 A28 1.79864 -0.00004 -0.00121 -0.00154 -0.00268 1.79596 A29 1.89823 0.00019 0.00196 0.00134 0.00329 1.90151 A30 1.91752 -0.00015 -0.00079 -0.00050 -0.00123 1.91629 A31 1.80481 -0.00038 0.00057 -0.00253 -0.00197 1.80285 A32 1.77620 0.00012 0.00199 -0.00201 -0.00027 1.77592 A33 1.91137 -0.00010 -0.00052 0.00214 0.00170 1.91307 A34 2.07491 0.00050 0.00540 0.00421 0.00942 2.08433 D1 -0.00459 -0.00002 0.00003 -0.00033 -0.00030 -0.00489 D2 -3.13926 -0.00002 -0.00010 0.00140 0.00131 -3.13795 D3 3.13515 0.00000 0.00001 -0.00024 -0.00024 3.13491 D4 0.00048 0.00001 -0.00012 0.00149 0.00137 0.00186 D5 -0.00781 -0.00001 -0.00119 -0.00139 -0.00259 -0.01039 D6 3.13991 -0.00001 -0.00105 -0.00158 -0.00263 3.13727 D7 3.13564 -0.00003 -0.00117 -0.00148 -0.00265 3.13299 D8 0.00016 -0.00003 -0.00102 -0.00167 -0.00270 -0.00253 D9 0.01255 0.00004 0.00199 0.00271 0.00469 0.01725 D10 -3.09556 -0.00008 -0.00039 0.00324 0.00286 -3.09270 D11 -3.13598 0.00003 0.00212 0.00097 0.00308 -3.13290 D12 0.03909 -0.00008 -0.00025 0.00150 0.00125 0.04034 D13 -0.00825 -0.00002 -0.00287 -0.00337 -0.00624 -0.01449 D14 3.09846 -0.00009 -0.00455 -0.00661 -0.01119 3.08727 D15 3.09964 0.00010 -0.00052 -0.00378 -0.00430 3.09534 D16 -0.07683 0.00003 -0.00220 -0.00702 -0.00925 -0.08608 D17 1.66493 0.00028 0.00026 0.02911 0.02938 1.69431 D18 -2.48676 0.00014 -0.00121 0.02668 0.02542 -2.46134 D19 -0.35224 -0.00011 0.00050 0.02363 0.02412 -0.32812 D20 -1.44266 0.00016 -0.00210 0.02954 0.02746 -1.41520 D21 0.68883 0.00001 -0.00356 0.02711 0.02350 0.71233 D22 2.82335 -0.00024 -0.00185 0.02407 0.02220 2.84555 D23 -0.00402 -0.00001 0.00174 0.00167 0.00342 -0.00061 D24 3.13551 0.00000 0.00175 0.00157 0.00332 3.13883 D25 -3.11020 0.00006 0.00336 0.00505 0.00841 -3.10179 D26 0.02933 0.00007 0.00336 0.00495 0.00831 0.03764 D27 -2.83728 0.00024 0.01094 -0.00079 0.01018 -2.82710 D28 -0.84659 0.00019 0.00993 -0.00306 0.00689 -0.83970 D29 1.28281 0.00009 0.00993 -0.00332 0.00659 1.28940 D30 0.26925 0.00016 0.00930 -0.00411 0.00521 0.27446 D31 2.25994 0.00011 0.00829 -0.00637 0.00191 2.26185 D32 -1.89385 0.00002 0.00829 -0.00664 0.00162 -1.89223 D33 0.01209 0.00003 0.00030 0.00072 0.00102 0.01311 D34 -3.13562 0.00003 0.00016 0.00092 0.00107 -3.13455 D35 -3.12744 0.00001 0.00030 0.00082 0.00112 -3.12632 D36 0.00803 0.00001 0.00015 0.00102 0.00117 0.00920 D37 -2.37324 0.00005 0.00112 -0.03343 -0.03225 -2.40549 D38 -0.39047 -0.00015 0.00143 -0.03265 -0.03116 -0.42163 D39 -0.22867 -0.00014 0.00062 -0.03613 -0.03551 -0.26418 D40 1.75410 -0.00033 0.00094 -0.03536 -0.03442 1.71968 D41 1.72507 0.00036 0.00021 -0.03076 -0.03053 1.69453 D42 -2.57534 0.00016 0.00052 -0.02999 -0.02944 -2.60479 D43 1.11921 0.00009 -0.01068 -0.00872 -0.01946 1.09975 D44 -3.05838 -0.00005 -0.01201 -0.00994 -0.02200 -3.08038 D45 -1.03775 0.00009 -0.01073 -0.00940 -0.02013 -1.05788 D46 -0.49016 0.00033 0.00420 0.02526 0.02959 -0.46058 D47 1.41178 -0.00007 0.00555 0.02228 0.02785 1.43964 Item Value Threshold Converged? Maximum Force 0.001717 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.066868 0.001800 NO RMS Displacement 0.013871 0.001200 NO Predicted change in Energy=-2.622179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784066 -2.411468 -1.585330 2 6 0 -2.018292 -2.370333 -0.419674 3 6 0 -1.430456 -1.164647 0.001609 4 6 0 -1.641198 0.004224 -0.755235 5 6 0 -2.413933 -0.043898 -1.922755 6 6 0 -2.978168 -1.249904 -2.342306 7 1 0 0.504147 -1.202025 0.907257 8 1 0 -3.231038 -3.350748 -1.908457 9 1 0 -1.869507 -3.278682 0.161176 10 6 0 -0.567486 -1.137190 1.205027 11 6 0 -1.071232 1.307070 -0.266524 12 1 0 -2.577113 0.862694 -2.504470 13 1 0 -3.572700 -1.286374 -3.253170 14 1 0 -1.541298 2.194627 -0.735542 15 16 0 -0.798704 0.367227 2.240724 16 8 0 0.569750 0.736672 2.608189 17 8 0 -1.398053 1.466642 1.118714 18 1 0 0.025622 1.367379 -0.402247 19 1 0 -0.722972 -2.014912 1.859239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395298 0.000000 3 C 2.430062 1.405956 0.000000 4 C 2.798352 2.427617 1.408362 0.000000 5 C 2.419967 2.797872 2.434437 1.400907 0.000000 6 C 1.399971 2.423477 2.810093 2.424690 1.396006 7 H 4.299777 3.080323 2.136418 2.970087 4.226750 8 H 1.089239 2.156024 3.416063 3.887589 3.406335 9 H 2.153778 1.088403 2.165034 3.416051 3.886257 10 C 3.784588 2.503025 1.481110 2.509643 3.793109 11 C 4.301229 3.800483 2.512035 1.503697 2.524096 12 H 3.407020 3.887303 3.421311 2.161651 1.089463 13 H 2.160896 3.408791 3.898412 3.411162 2.157891 14 H 4.845897 4.600669 3.440988 2.192768 2.679918 15 S 5.128498 4.007411 2.785566 3.133263 4.484701 16 O 6.224505 5.051672 3.796063 4.091135 5.480976 17 O 4.926725 4.180157 2.858785 2.389449 3.544612 18 H 4.855277 4.260092 2.948630 2.181990 3.202355 19 H 4.033661 2.645302 2.162006 3.428633 4.587780 6 7 8 9 10 6 C 0.000000 7 H 4.763242 0.000000 8 H 2.160026 5.147510 0.000000 9 H 3.407711 3.240891 2.478374 0.000000 10 C 4.290416 1.114122 4.657052 2.714936 0.000000 11 C 3.805705 3.186713 5.390359 4.674323 2.897176 12 H 2.156435 5.039554 4.305339 4.975678 4.668887 13 H 1.088334 5.825543 2.487293 4.304407 5.378577 14 H 4.063383 4.291839 5.914570 5.555982 3.976823 15 S 5.326288 2.436823 6.079086 4.331719 1.841032 16 O 6.406372 2.579926 7.180047 5.297256 2.602600 17 O 4.674938 3.284032 5.977528 4.863872 2.734453 18 H 4.431338 2.923290 5.927497 5.049242 3.034464 19 H 4.829506 1.752962 4.719151 2.407297 1.105696 11 12 13 14 15 11 C 0.000000 12 H 2.733780 0.000000 13 H 4.680102 2.483997 0.000000 14 H 1.108466 2.444599 4.752096 0.000000 15 S 2.691443 5.091669 6.372780 3.570574 0.000000 16 O 3.358891 6.004824 7.457086 4.214581 1.464304 17 O 1.432186 3.857771 5.605494 1.997184 1.681321 18 H 1.106864 3.383531 5.302650 1.802959 2.943656 19 H 3.959257 5.546207 5.898173 5.012261 2.413680 16 17 18 19 16 O 0.000000 17 O 2.573643 0.000000 18 H 3.123554 2.085671 0.000000 19 H 3.131017 3.622890 4.136980 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996837 -0.932816 0.163651 2 6 0 -1.723672 -1.490376 0.041037 3 6 0 -0.603962 -0.665375 -0.164712 4 6 0 -0.780288 0.730627 -0.224469 5 6 0 -2.061129 1.283624 -0.097269 6 6 0 -3.168785 0.454523 0.088529 7 1 0 0.971005 -1.335518 -1.443254 8 1 0 -3.860163 -1.579110 0.316670 9 1 0 -1.599198 -2.570177 0.097215 10 6 0 0.737215 -1.263894 -0.356295 11 6 0 0.425604 1.616422 -0.373801 12 1 0 -2.193654 2.364097 -0.141374 13 1 0 -4.163763 0.885829 0.180547 14 1 0 0.231068 2.672076 -0.097312 15 16 0 2.086083 -0.324960 0.473379 16 8 0 3.160209 -0.328359 -0.521823 17 8 0 1.418005 1.214424 0.577353 18 1 0 0.850846 1.584907 -1.395233 19 1 0 0.791943 -2.307666 0.004413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4242427 0.6886687 0.5672435 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 341.0820587535 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000526 0.000207 -0.000672 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789565862645E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 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 -0.000052186 0.000256527 -0.000192862 2 6 0.000137736 0.000047171 0.000193277 3 6 -0.000995405 -0.000235753 -0.001426190 4 6 0.000236261 0.000983276 0.000231118 5 6 -0.000006289 -0.000178956 0.000050483 6 6 0.000092483 -0.000179363 0.000203131 7 1 -0.000381583 0.000265663 -0.000113116 8 1 -0.000013661 -0.000005600 0.000031903 9 1 -0.000009869 -0.000014695 -0.000033002 10 6 0.001724510 -0.000168543 0.001076834 11 6 -0.000134514 -0.000882680 -0.000329111 12 1 -0.000018654 -0.000014402 -0.000010749 13 1 0.000002939 0.000022887 -0.000031168 14 1 -0.000110537 0.000079647 0.000037823 15 16 -0.000798499 0.000376109 -0.000463525 16 8 0.000387149 0.000126266 0.000005767 17 8 0.000283771 -0.000392975 0.000542334 18 1 0.000064236 -0.000021386 0.000065550 19 1 -0.000407887 -0.000063193 0.000161502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724510 RMS 0.000452145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001323435 RMS 0.000195311 Search for a local minimum. Step number 33 out of a maximum of 111 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 31 32 33 DE= -3.03D-05 DEPred=-2.62D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 7.6994D-01 3.5572D-01 Trust test= 1.16D+00 RLast= 1.19D-01 DXMaxT set to 4.58D-01 ITU= 1 1 0 -1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00103 0.00690 0.00869 0.01975 0.02046 Eigenvalues --- 0.02125 0.02153 0.02196 0.02262 0.02428 Eigenvalues --- 0.02546 0.04522 0.05259 0.06319 0.07488 Eigenvalues --- 0.07891 0.10162 0.10720 0.11482 0.11636 Eigenvalues --- 0.13657 0.15226 0.15982 0.16000 0.16135 Eigenvalues --- 0.17350 0.18610 0.20822 0.21992 0.23190 Eigenvalues --- 0.23290 0.24495 0.29797 0.31066 0.33496 Eigenvalues --- 0.33680 0.33688 0.33792 0.36220 0.36910 Eigenvalues --- 0.37839 0.39338 0.40106 0.43185 0.44301 Eigenvalues --- 0.44471 0.48467 0.48780 0.53339 0.64732 Eigenvalues --- 0.65227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 RFO step: Lambda=-6.06340060D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08415 -0.03265 -0.05151 Iteration 1 RMS(Cart)= 0.00358773 RMS(Int)= 0.00001385 Iteration 2 RMS(Cart)= 0.00001071 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63673 0.00001 0.00015 0.00000 0.00016 2.63689 R2 2.64556 -0.00025 -0.00031 -0.00040 -0.00071 2.64485 R3 2.05836 0.00000 0.00000 0.00001 0.00000 2.05837 R4 2.65687 -0.00017 -0.00027 -0.00022 -0.00049 2.65638 R5 2.05678 -0.00001 0.00001 0.00002 0.00003 2.05681 R6 2.66142 -0.00003 0.00046 -0.00016 0.00029 2.66171 R7 2.79889 0.00132 0.00001 0.00240 0.00242 2.80131 R8 2.64733 -0.00005 -0.00017 0.00010 -0.00007 2.64726 R9 2.84158 -0.00071 -0.00001 -0.00133 -0.00135 2.84023 R10 2.63807 -0.00005 0.00016 -0.00014 0.00001 2.63808 R11 2.05879 0.00000 -0.00002 0.00003 0.00001 2.05880 R12 2.05665 0.00002 -0.00001 0.00007 0.00006 2.05671 R13 2.10539 -0.00035 -0.00018 -0.00123 -0.00141 2.10397 R14 3.47905 0.00000 0.00035 0.00030 0.00065 3.47969 R15 2.08946 0.00020 -0.00027 0.00049 0.00022 2.08968 R16 2.09470 0.00009 -0.00009 0.00031 0.00022 2.09492 R17 2.70644 0.00013 -0.00019 0.00048 0.00028 2.70672 R18 2.09167 0.00005 -0.00009 0.00026 0.00017 2.09184 R19 2.76713 0.00040 -0.00006 0.00068 0.00062 2.76775 R20 3.17724 -0.00068 -0.00155 -0.00086 -0.00241 3.17482 A1 2.09827 0.00000 -0.00001 -0.00011 -0.00011 2.09815 A2 2.09262 -0.00002 -0.00011 -0.00013 -0.00024 2.09239 A3 2.09229 0.00002 0.00011 0.00024 0.00035 2.09264 A4 2.10026 -0.00010 0.00013 -0.00019 -0.00007 2.10019 A5 2.09008 0.00002 -0.00010 -0.00009 -0.00019 2.08989 A6 2.09281 0.00009 -0.00003 0.00028 0.00025 2.09306 A7 2.08075 0.00019 -0.00013 0.00062 0.00049 2.08124 A8 2.09783 0.00005 0.00011 -0.00141 -0.00129 2.09654 A9 2.10417 -0.00024 0.00004 0.00082 0.00084 2.10501 A10 2.09658 -0.00019 -0.00005 -0.00074 -0.00079 2.09579 A11 2.08027 0.00000 0.00073 0.00070 0.00140 2.08167 A12 2.10564 0.00019 -0.00070 0.00010 -0.00058 2.10505 A13 2.09796 0.00004 0.00005 0.00033 0.00038 2.09834 A14 2.09327 0.00000 0.00011 -0.00006 0.00005 2.09332 A15 2.09195 -0.00005 -0.00016 -0.00027 -0.00043 2.09152 A16 2.09236 0.00006 0.00000 0.00010 0.00010 2.09246 A17 2.09494 0.00000 0.00011 0.00015 0.00026 2.09520 A18 2.09586 -0.00006 -0.00011 -0.00025 -0.00036 2.09551 A19 1.92005 -0.00005 0.00025 -0.00112 -0.00088 1.91917 A20 1.98129 -0.00017 -0.00077 0.00113 0.00035 1.98164 A21 1.96502 -0.00002 0.00012 -0.00238 -0.00225 1.96277 A22 1.89517 0.00005 -0.00024 -0.00010 -0.00035 1.89482 A23 1.82059 0.00023 0.00013 0.00437 0.00450 1.82508 A24 1.87356 0.00000 0.00059 -0.00159 -0.00099 1.87257 A25 1.97741 -0.00011 -0.00046 0.00017 -0.00027 1.97713 A26 1.90117 0.00022 0.00058 0.00060 0.00113 1.90230 A27 1.96381 0.00005 -0.00011 0.00015 0.00006 1.96386 A28 1.79596 -0.00012 -0.00050 -0.00085 -0.00133 1.79463 A29 1.90151 0.00006 0.00073 0.00044 0.00116 1.90268 A30 1.91629 -0.00012 -0.00029 -0.00064 -0.00090 1.91539 A31 1.80285 -0.00013 -0.00003 0.00002 -0.00002 1.80283 A32 1.77592 0.00003 0.00043 0.00081 0.00121 1.77713 A33 1.91307 -0.00006 0.00002 -0.00124 -0.00120 1.91187 A34 2.08433 0.00013 0.00204 -0.00061 0.00139 2.08572 D1 -0.00489 0.00001 -0.00002 0.00031 0.00029 -0.00460 D2 -3.13795 0.00000 0.00009 0.00037 0.00046 -3.13749 D3 3.13491 0.00001 -0.00002 0.00047 0.00045 3.13537 D4 0.00186 0.00001 0.00009 0.00053 0.00062 0.00247 D5 -0.01039 -0.00001 -0.00049 0.00001 -0.00048 -0.01087 D6 3.13727 -0.00001 -0.00046 -0.00008 -0.00054 3.13673 D7 3.13299 -0.00001 -0.00049 -0.00015 -0.00064 3.13235 D8 -0.00253 -0.00001 -0.00046 -0.00024 -0.00070 -0.00324 D9 0.01725 0.00000 0.00085 -0.00051 0.00035 0.01759 D10 -3.09270 -0.00003 0.00015 -0.00143 -0.00128 -3.09398 D11 -3.13290 0.00001 0.00075 -0.00057 0.00018 -3.13272 D12 0.04034 -0.00002 0.00005 -0.00149 -0.00144 0.03890 D13 -0.01449 0.00000 -0.00119 0.00040 -0.00079 -0.01528 D14 3.08727 0.00001 -0.00199 0.00189 -0.00011 3.08716 D15 3.09534 0.00003 -0.00048 0.00129 0.00080 3.09614 D16 -0.08608 0.00004 -0.00129 0.00277 0.00148 -0.08460 D17 1.69431 0.00012 0.00253 -0.00625 -0.00372 1.69060 D18 -2.46134 0.00002 0.00186 -0.00642 -0.00457 -2.46591 D19 -0.32812 -0.00012 0.00215 -0.00951 -0.00737 -0.33549 D20 -1.41520 0.00009 0.00183 -0.00718 -0.00535 -1.42056 D21 0.71233 -0.00001 0.00116 -0.00736 -0.00621 0.70612 D22 2.84555 -0.00016 0.00144 -0.01045 -0.00901 2.83654 D23 -0.00061 0.00000 0.00069 -0.00009 0.00060 0.00000 D24 3.13883 0.00000 0.00068 -0.00025 0.00043 3.13926 D25 -3.10179 -0.00001 0.00148 -0.00161 -0.00013 -3.10192 D26 0.03764 -0.00001 0.00147 -0.00177 -0.00030 0.03735 D27 -2.82710 0.00005 0.00338 0.00097 0.00436 -2.82274 D28 -0.83970 -0.00001 0.00287 0.00040 0.00327 -0.83643 D29 1.28940 0.00001 0.00284 0.00012 0.00296 1.29236 D30 0.27446 0.00005 0.00258 0.00245 0.00503 0.27949 D31 2.26185 -0.00001 0.00207 0.00188 0.00395 2.26580 D32 -1.89223 0.00002 0.00205 0.00160 0.00363 -1.88860 D33 0.01311 0.00001 0.00016 -0.00012 0.00003 0.01315 D34 -3.13455 0.00000 0.00013 -0.00003 0.00010 -3.13445 D35 -3.12632 0.00000 0.00016 0.00004 0.00020 -3.12611 D36 0.00920 0.00000 0.00013 0.00013 0.00027 0.00947 D37 -2.40549 0.00007 -0.00246 0.00893 0.00649 -2.39901 D38 -0.42163 -0.00003 -0.00229 0.00789 0.00561 -0.41602 D39 -0.26418 -0.00008 -0.00284 0.00818 0.00534 -0.25884 D40 1.71968 -0.00018 -0.00268 0.00714 0.00446 1.72415 D41 1.69453 0.00021 -0.00252 0.01241 0.00989 1.70443 D42 -2.60479 0.00012 -0.00236 0.01137 0.00901 -2.59577 D43 1.09975 0.00018 -0.00410 0.00174 -0.00237 1.09738 D44 -3.08038 0.00010 -0.00462 0.00176 -0.00287 -3.08324 D45 -1.05788 0.00006 -0.00416 0.00156 -0.00260 -1.06048 D46 -0.46058 0.00017 0.00346 -0.00504 -0.00156 -0.46213 D47 1.43964 0.00002 0.00362 -0.00508 -0.00145 1.43819 Item Value Threshold Converged? Maximum Force 0.001323 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.018143 0.001800 NO RMS Displacement 0.003587 0.001200 NO Predicted change in Energy=-6.552723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782841 -2.411441 -1.586199 2 6 0 -2.017324 -2.370385 -0.420272 3 6 0 -1.430266 -1.164772 0.001431 4 6 0 -1.641370 0.004801 -0.754515 5 6 0 -2.413408 -0.043849 -1.922429 6 6 0 -2.976835 -1.249995 -2.342687 7 1 0 0.502465 -1.207961 0.910594 8 1 0 -3.229572 -3.350832 -1.909341 9 1 0 -1.868265 -3.279027 0.160081 10 6 0 -0.568425 -1.138804 1.207264 11 6 0 -1.073025 1.307799 -0.266515 12 1 0 -2.577023 0.862635 -2.504205 13 1 0 -3.570662 -1.286111 -3.254062 14 1 0 -1.547357 2.194712 -0.732721 15 16 0 -0.794394 0.368599 2.240383 16 8 0 0.576095 0.737763 2.601794 17 8 0 -1.395344 1.466838 1.119991 18 1 0 0.023425 1.370521 -0.405120 19 1 0 -0.732573 -2.014138 1.862753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395381 0.000000 3 C 2.429859 1.405694 0.000000 4 C 2.798728 2.427873 1.408516 0.000000 5 C 2.419715 2.797522 2.433983 1.400869 0.000000 6 C 1.399594 2.423142 2.809631 2.424927 1.396014 7 H 4.298323 3.077624 2.136327 2.973114 4.228888 8 H 1.089241 2.155956 3.415759 3.887966 3.406234 9 H 2.153752 1.088419 2.164968 3.416356 3.885924 10 C 3.785060 2.502993 1.482388 2.511497 3.794452 11 C 4.300905 3.800577 2.512573 1.502985 2.523020 12 H 3.406562 3.886960 3.421059 2.161653 1.089471 13 H 2.160739 3.408648 3.897981 3.411211 2.157707 14 H 4.844738 4.599849 3.440759 2.192037 2.678919 15 S 5.130815 4.009573 2.787196 3.133549 4.485568 16 O 6.224084 5.051662 3.795657 4.088911 5.478745 17 O 4.928454 4.181334 2.859679 2.389948 3.546117 18 H 4.855235 4.261369 2.950629 2.181470 3.200129 19 H 4.031962 2.643804 2.161646 3.428135 4.586376 6 7 8 9 10 6 C 0.000000 7 H 4.763521 0.000000 8 H 2.159903 5.145098 0.000000 9 H 3.407307 3.236193 2.478068 0.000000 10 C 4.291264 1.113374 4.657037 2.714172 0.000000 11 C 3.804904 3.193244 5.390029 4.674758 2.900432 12 H 2.156187 5.042962 4.304995 4.975351 4.670677 13 H 1.088366 5.825876 2.487506 4.304212 5.379457 14 H 4.062193 4.298889 5.913319 5.555348 3.979218 15 S 5.327985 2.436334 6.081485 4.334285 1.841374 16 O 6.404872 2.579035 7.179836 5.298251 2.603103 17 O 4.676797 3.286348 5.979230 4.865009 2.735102 18 H 4.429766 2.934136 5.927549 5.051360 3.040852 19 H 4.827665 1.755519 4.717038 2.405999 1.105812 11 12 13 14 15 11 C 0.000000 12 H 2.732661 0.000000 13 H 4.678889 2.483287 0.000000 14 H 1.108582 2.443931 4.750480 0.000000 15 S 2.691518 5.092440 6.374532 3.569452 0.000000 16 O 3.357341 6.002414 7.455382 4.213163 1.464630 17 O 1.432334 3.859562 5.607413 1.996359 1.680045 18 H 1.106954 3.380301 5.300154 1.803876 2.944718 19 H 3.960423 5.545100 5.896318 5.011464 2.413267 16 17 18 19 16 O 0.000000 17 O 2.571744 0.000000 18 H 3.122076 2.085221 0.000000 19 H 3.135562 3.620519 4.143754 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997891 -0.931711 0.162267 2 6 0 -1.724791 -1.489919 0.040990 3 6 0 -0.604734 -0.665536 -0.163559 4 6 0 -0.779703 0.730798 -0.223195 5 6 0 -2.060639 1.283899 -0.097836 6 6 0 -3.168933 0.455330 0.086590 7 1 0 0.970100 -1.343212 -1.438135 8 1 0 -3.861483 -1.577764 0.314810 9 1 0 -1.601113 -2.569827 0.097190 10 6 0 0.737052 -1.266813 -0.352108 11 6 0 0.425357 1.616760 -0.371071 12 1 0 -2.193054 2.364385 -0.142124 13 1 0 -4.163732 0.887463 0.177010 14 1 0 0.230960 2.671386 -0.090129 15 16 0 2.087467 -0.324926 0.472443 16 8 0 3.158313 -0.327062 -0.526770 17 8 0 1.419872 1.213204 0.577435 18 1 0 0.849827 1.588111 -1.393006 19 1 0 0.789238 -2.307722 0.017494 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4242322 0.6885380 0.5670946 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 341.0742425035 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000072 0.000111 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789642282874E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9977 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 -0.000026550 0.000026992 -0.000074754 2 6 0.000115352 -0.000034074 0.000132873 3 6 -0.000591888 0.000026866 -0.000693953 4 6 0.000131092 0.000458877 0.000180857 5 6 -0.000022391 -0.000090086 0.000007669 6 6 0.000018208 -0.000029313 0.000021156 7 1 -0.000132123 0.000109268 -0.000076523 8 1 -0.000011898 -0.000013370 0.000009084 9 1 -0.000009362 -0.000008370 -0.000023289 10 6 0.000798959 0.000068455 0.000505401 11 6 0.000047481 -0.000567706 -0.000071451 12 1 -0.000009433 0.000006457 -0.000009425 13 1 -0.000011499 0.000009368 -0.000029647 14 1 -0.000018089 0.000090470 -0.000025034 15 16 -0.000342647 0.000186568 -0.000255722 16 8 0.000193484 0.000002119 -0.000000067 17 8 -0.000007312 -0.000236065 0.000277404 18 1 0.000040972 0.000012412 0.000023248 19 1 -0.000162354 -0.000018870 0.000102174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798959 RMS 0.000223401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641718 RMS 0.000099563 Search for a local minimum. Step number 34 out of a maximum of 111 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 31 32 33 34 DE= -7.64D-06 DEPred=-6.55D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 7.6994D-01 8.0922D-02 Trust test= 1.17D+00 RLast= 2.70D-02 DXMaxT set to 4.58D-01 ITU= 1 1 1 0 -1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00110 0.00717 0.00975 0.01988 0.02044 Eigenvalues --- 0.02125 0.02151 0.02195 0.02274 0.02525 Eigenvalues --- 0.02660 0.04278 0.05246 0.05500 0.07517 Eigenvalues --- 0.07955 0.10084 0.10714 0.11496 0.11662 Eigenvalues --- 0.13391 0.15145 0.15979 0.16000 0.16136 Eigenvalues --- 0.17455 0.18684 0.20764 0.21992 0.23149 Eigenvalues --- 0.23315 0.24211 0.27679 0.31176 0.33452 Eigenvalues --- 0.33681 0.33685 0.33783 0.35473 0.36746 Eigenvalues --- 0.37796 0.39093 0.40072 0.43150 0.43909 Eigenvalues --- 0.44817 0.48368 0.48774 0.52527 0.55313 Eigenvalues --- 0.64746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 RFO step: Lambda=-1.91388103D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60190 -0.44316 -0.27800 0.11926 Iteration 1 RMS(Cart)= 0.00203930 RMS(Int)= 0.00001531 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00001512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 0.00006 0.00011 0.00013 0.00023 2.63712 R2 2.64485 -0.00001 0.00004 -0.00016 -0.00013 2.64472 R3 2.05837 0.00001 0.00008 -0.00004 0.00004 2.05840 R4 2.65638 -0.00002 -0.00020 -0.00018 -0.00038 2.65600 R5 2.05681 -0.00001 0.00003 -0.00009 -0.00005 2.05676 R6 2.66171 -0.00013 -0.00052 0.00055 0.00003 2.66174 R7 2.80131 0.00064 0.00171 0.00026 0.00196 2.80327 R8 2.64726 0.00005 0.00012 -0.00017 -0.00004 2.64722 R9 2.84023 -0.00035 -0.00113 0.00006 -0.00106 2.83917 R10 2.63808 0.00002 0.00006 0.00002 0.00008 2.63816 R11 2.05880 0.00001 0.00006 -0.00002 0.00004 2.05884 R12 2.05671 0.00003 0.00013 -0.00003 0.00011 2.05682 R13 2.10397 -0.00011 -0.00099 0.00008 -0.00091 2.10306 R14 3.47969 -0.00011 0.00014 0.00010 0.00023 3.47992 R15 2.08968 0.00010 0.00038 -0.00014 0.00024 2.08992 R16 2.09492 0.00009 0.00031 -0.00001 0.00030 2.09522 R17 2.70672 0.00009 0.00089 -0.00031 0.00060 2.70732 R18 2.09184 0.00004 0.00008 0.00002 0.00009 2.09193 R19 2.76775 0.00018 0.00051 -0.00001 0.00050 2.76825 R20 3.17482 -0.00036 -0.00006 -0.00106 -0.00112 3.17371 A1 2.09815 -0.00002 -0.00010 0.00011 0.00001 2.09816 A2 2.09239 0.00000 -0.00005 -0.00012 -0.00017 2.09222 A3 2.09264 0.00002 0.00015 0.00000 0.00016 2.09280 A4 2.10019 -0.00006 -0.00038 -0.00015 -0.00053 2.09967 A5 2.08989 0.00000 0.00012 -0.00009 0.00002 2.08991 A6 2.09306 0.00006 0.00026 0.00024 0.00050 2.09357 A7 2.08124 0.00014 0.00081 0.00005 0.00087 2.08211 A8 2.09654 0.00001 -0.00022 0.00036 0.00013 2.09667 A9 2.10501 -0.00015 -0.00060 -0.00042 -0.00101 2.10400 A10 2.09579 -0.00009 -0.00054 -0.00003 -0.00058 2.09521 A11 2.08167 -0.00004 -0.00054 -0.00036 -0.00086 2.08081 A12 2.10505 0.00014 0.00109 0.00039 0.00146 2.10651 A13 2.09834 0.00003 0.00011 -0.00007 0.00005 2.09839 A14 2.09332 -0.00001 -0.00009 0.00015 0.00006 2.09338 A15 2.09152 -0.00002 -0.00003 -0.00007 -0.00011 2.09142 A16 2.09246 0.00001 0.00009 0.00010 0.00019 2.09265 A17 2.09520 0.00001 0.00005 0.00005 0.00010 2.09530 A18 2.09551 -0.00002 -0.00014 -0.00015 -0.00029 2.09522 A19 1.91917 -0.00004 -0.00070 0.00004 -0.00064 1.91852 A20 1.98164 -0.00002 -0.00049 -0.00038 -0.00090 1.98074 A21 1.96277 -0.00001 -0.00129 0.00040 -0.00090 1.96187 A22 1.89482 0.00003 0.00038 -0.00006 0.00034 1.89516 A23 1.82508 0.00011 0.00354 -0.00036 0.00317 1.82826 A24 1.87257 -0.00005 -0.00107 0.00036 -0.00071 1.87186 A25 1.97713 -0.00007 0.00036 0.00015 0.00048 1.97762 A26 1.90230 0.00014 -0.00018 -0.00056 -0.00066 1.90164 A27 1.96386 0.00005 0.00044 0.00012 0.00054 1.96440 A28 1.79463 -0.00007 -0.00058 0.00034 -0.00027 1.79436 A29 1.90268 0.00000 0.00018 -0.00011 0.00008 1.90275 A30 1.91539 -0.00006 -0.00032 0.00008 -0.00027 1.91512 A31 1.80283 -0.00011 -0.00063 -0.00014 -0.00075 1.80208 A32 1.77713 -0.00001 -0.00038 0.00001 -0.00035 1.77678 A33 1.91187 0.00001 -0.00017 -0.00003 -0.00022 1.91165 A34 2.08572 0.00000 -0.00054 -0.00024 -0.00073 2.08499 D1 -0.00460 0.00001 0.00011 0.00011 0.00023 -0.00437 D2 -3.13749 0.00001 0.00054 -0.00021 0.00032 -3.13717 D3 3.13537 0.00001 0.00023 0.00018 0.00041 3.13578 D4 0.00247 0.00001 0.00065 -0.00014 0.00051 0.00298 D5 -0.01087 0.00000 -0.00007 0.00007 0.00001 -0.01087 D6 3.13673 0.00000 -0.00019 0.00008 -0.00010 3.13663 D7 3.13235 0.00000 -0.00018 0.00000 -0.00018 3.13216 D8 -0.00324 0.00000 -0.00030 0.00001 -0.00029 -0.00353 D9 0.01759 -0.00001 -0.00010 -0.00039 -0.00049 0.01710 D10 -3.09398 0.00001 -0.00011 0.00001 -0.00011 -3.09408 D11 -3.13272 -0.00001 -0.00053 -0.00006 -0.00059 -3.13330 D12 0.03890 0.00001 -0.00053 0.00033 -0.00021 0.03869 D13 -0.01528 0.00001 0.00006 0.00047 0.00054 -0.01475 D14 3.08716 0.00003 0.00058 0.00052 0.00112 3.08828 D15 3.09614 -0.00001 0.00008 0.00009 0.00017 3.09631 D16 -0.08460 0.00001 0.00060 0.00014 0.00075 -0.08385 D17 1.69060 0.00003 0.00229 0.00063 0.00292 1.69352 D18 -2.46591 0.00003 0.00193 0.00032 0.00226 -2.46365 D19 -0.33549 -0.00007 -0.00087 0.00081 -0.00006 -0.33555 D20 -1.42056 0.00005 0.00225 0.00102 0.00328 -1.41728 D21 0.70612 0.00004 0.00189 0.00071 0.00261 0.70873 D22 2.83654 -0.00005 -0.00091 0.00120 0.00029 2.83683 D23 0.00000 0.00000 -0.00002 -0.00030 -0.00032 -0.00033 D24 3.13926 0.00000 -0.00014 -0.00013 -0.00027 3.13899 D25 -3.10192 -0.00002 -0.00053 -0.00033 -0.00086 -3.10277 D26 0.03735 -0.00002 -0.00065 -0.00016 -0.00081 0.03654 D27 -2.82274 -0.00002 -0.00160 -0.00139 -0.00300 -2.82574 D28 -0.83643 -0.00005 -0.00223 -0.00124 -0.00347 -0.83990 D29 1.29236 0.00000 -0.00247 -0.00146 -0.00392 1.28844 D30 0.27949 0.00000 -0.00110 -0.00136 -0.00246 0.27702 D31 2.26580 -0.00003 -0.00174 -0.00120 -0.00293 2.26287 D32 -1.88860 0.00002 -0.00198 -0.00142 -0.00338 -1.89198 D33 0.01315 0.00000 0.00002 0.00002 0.00005 0.01319 D34 -3.13445 0.00000 0.00014 0.00001 0.00015 -3.13430 D35 -3.12611 -0.00001 0.00014 -0.00015 -0.00001 -3.12612 D36 0.00947 0.00000 0.00026 -0.00016 0.00010 0.00957 D37 -2.39901 0.00000 -0.00181 -0.00053 -0.00235 -2.40136 D38 -0.41602 -0.00003 -0.00234 -0.00060 -0.00295 -0.41898 D39 -0.25884 -0.00004 -0.00275 -0.00078 -0.00354 -0.26238 D40 1.72415 -0.00008 -0.00328 -0.00085 -0.00414 1.72001 D41 1.70443 0.00007 0.00100 -0.00105 -0.00005 1.70438 D42 -2.59577 0.00004 0.00047 -0.00112 -0.00065 -2.59643 D43 1.09738 0.00016 0.00118 0.00163 0.00281 1.10019 D44 -3.08324 0.00011 0.00118 0.00172 0.00292 -3.08033 D45 -1.06048 0.00004 0.00096 0.00180 0.00275 -1.05773 D46 -0.46213 0.00007 0.00152 -0.00062 0.00085 -0.46128 D47 1.43819 -0.00006 0.00059 -0.00078 -0.00021 1.43798 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.008636 0.001800 NO RMS Displacement 0.002040 0.001200 NO Predicted change in Energy=-2.272126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783318 -2.411552 -1.586059 2 6 0 -2.016989 -2.370649 -0.420511 3 6 0 -1.430319 -1.164844 0.000517 4 6 0 -1.641428 0.005033 -0.754981 5 6 0 -2.414301 -0.043786 -1.922310 6 6 0 -2.977851 -1.250052 -2.342201 7 1 0 0.503156 -1.203624 0.908470 8 1 0 -3.230290 -3.350975 -1.908837 9 1 0 -1.867256 -3.279407 0.159433 10 6 0 -0.567054 -1.138028 1.206589 11 6 0 -1.071357 1.306450 -0.266506 12 1 0 -2.578512 0.862632 -2.504061 13 1 0 -3.572195 -1.285969 -3.253314 14 1 0 -1.542787 2.194707 -0.733477 15 16 0 -0.797034 0.368428 2.240419 16 8 0 0.572929 0.738682 2.603784 17 8 0 -1.396709 1.465985 1.119561 18 1 0 0.025627 1.366999 -0.402214 19 1 0 -0.731009 -2.013677 1.861921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395505 0.000000 3 C 2.429426 1.405494 0.000000 4 C 2.799015 2.428329 1.408530 0.000000 5 C 2.419825 2.797776 2.433569 1.400848 0.000000 6 C 1.399527 2.423197 2.808994 2.424981 1.396057 7 H 4.299149 3.078843 2.136401 2.971054 4.227304 8 H 1.089259 2.155981 3.415362 3.888271 3.406394 9 H 2.153853 1.088391 2.165074 3.416825 3.886149 10 C 3.785839 2.503821 1.483427 2.511697 3.794693 11 C 4.300648 3.799868 2.511464 1.502424 2.523554 12 H 3.406604 3.887235 3.420807 2.161685 1.089492 13 H 2.160788 3.408808 3.897400 3.411190 2.157616 14 H 4.845971 4.600575 3.440636 2.192000 2.680245 15 S 5.129868 4.008913 2.787317 3.133286 4.484840 16 O 6.224400 5.051928 3.796500 4.089367 5.479173 17 O 4.927307 4.180470 2.859135 2.389179 3.545121 18 H 4.854803 4.259416 2.948254 2.181392 3.202227 19 H 4.032226 2.643988 2.162031 3.428153 4.586323 6 7 8 9 10 6 C 0.000000 7 H 4.763028 0.000000 8 H 2.159955 5.146549 0.000000 9 H 3.407327 3.238640 2.478049 0.000000 10 C 4.291667 1.112892 4.657880 2.715247 0.000000 11 C 3.805120 3.187497 5.389792 4.673860 2.898241 12 H 2.156178 5.040978 4.305066 4.975598 4.670923 13 H 1.088422 5.825437 2.487724 4.304353 5.379916 14 H 4.063713 4.293079 5.914704 5.555942 3.977817 15 S 5.326899 2.436377 6.080380 4.333887 1.841495 16 O 6.405144 2.579052 7.180078 5.298528 2.602644 17 O 4.675538 3.283422 5.977986 4.864361 2.734371 18 H 4.430958 2.924727 5.927073 5.048519 3.035568 19 H 4.827636 1.757390 4.717350 2.406573 1.105940 11 12 13 14 15 11 C 0.000000 12 H 2.734071 0.000000 13 H 4.679301 2.482997 0.000000 14 H 1.108742 2.445837 4.752177 0.000000 15 S 2.690690 5.091954 6.373355 3.568683 0.000000 16 O 3.356278 6.003085 7.455660 4.211125 1.464897 17 O 1.432650 3.858928 5.606070 1.996527 1.679454 18 H 1.107004 3.384330 5.302013 1.804096 2.942350 19 H 3.958445 5.545108 5.896400 5.010546 2.412892 16 17 18 19 16 O 0.000000 17 O 2.571258 0.000000 18 H 3.119350 2.085339 0.000000 19 H 3.134661 3.619711 4.138572 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997697 -0.931719 0.162824 2 6 0 -1.724641 -1.490050 0.040225 3 6 0 -0.605226 -0.665185 -0.164522 4 6 0 -0.779677 0.731245 -0.223730 5 6 0 -2.060559 1.284097 -0.096961 6 6 0 -3.168658 0.455309 0.087971 7 1 0 0.970537 -1.338437 -1.440418 8 1 0 -3.861115 -1.577902 0.315931 9 1 0 -1.601049 -2.569988 0.095490 10 6 0 0.737690 -1.266028 -0.354569 11 6 0 0.425854 1.615327 -0.373305 12 1 0 -2.193225 2.364601 -0.140579 13 1 0 -4.163362 0.887610 0.179310 14 1 0 0.232906 2.671082 -0.094988 15 16 0 2.086674 -0.324901 0.473455 16 8 0 3.158980 -0.326770 -0.524583 17 8 0 1.419102 1.212666 0.577383 18 1 0 0.851578 1.583511 -1.394679 19 1 0 0.789769 -2.307217 0.014645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4249877 0.6885749 0.5672310 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 341.0889246874 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000044 0.000003 Ang= -0.01 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) = -0.789674612324E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9977 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 -0.000018772 -0.000008402 -0.000022921 2 6 0.000045003 -0.000001324 0.000042079 3 6 -0.000108422 0.000005054 -0.000086196 4 6 0.000046708 0.000087754 0.000026598 5 6 0.000002223 -0.000000942 0.000015449 6 6 -0.000007234 -0.000014928 -0.000010730 7 1 0.000008173 -0.000003447 -0.000010574 8 1 -0.000001966 -0.000002192 -0.000006084 9 1 -0.000005453 0.000004974 -0.000005569 10 6 0.000029585 0.000038594 0.000077660 11 6 0.000004285 -0.000129784 0.000021790 12 1 0.000000962 0.000005006 -0.000000329 13 1 -0.000006867 -0.000004779 -0.000007402 14 1 0.000021697 0.000021969 -0.000018828 15 16 -0.000006762 0.000077611 -0.000089206 16 8 0.000021420 -0.000013928 0.000009239 17 8 -0.000049066 -0.000095519 0.000077520 18 1 0.000014175 0.000019033 -0.000010416 19 1 0.000010312 0.000015251 -0.000002081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129784 RMS 0.000041043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103887 RMS 0.000020366 Search for a local minimum. Step number 35 out of a maximum of 111 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 31 32 33 34 35 DE= -3.23D-06 DEPred=-2.27D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 7.6994D-01 4.2099D-02 Trust test= 1.42D+00 RLast= 1.40D-02 DXMaxT set to 4.58D-01 ITU= 1 1 1 1 0 -1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00116 0.00677 0.00902 0.01983 0.02045 Eigenvalues --- 0.02125 0.02153 0.02196 0.02271 0.02455 Eigenvalues --- 0.02583 0.04263 0.05255 0.05626 0.07434 Eigenvalues --- 0.07942 0.10027 0.10710 0.11474 0.11662 Eigenvalues --- 0.13343 0.15114 0.15969 0.16000 0.16133 Eigenvalues --- 0.17405 0.18515 0.20730 0.21988 0.22979 Eigenvalues --- 0.23302 0.23889 0.26083 0.31255 0.33423 Eigenvalues --- 0.33679 0.33686 0.33769 0.35537 0.36766 Eigenvalues --- 0.37842 0.38775 0.40043 0.43010 0.43400 Eigenvalues --- 0.44577 0.48288 0.48785 0.52120 0.54103 Eigenvalues --- 0.64766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-9.64632259D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31711 -0.42653 0.05350 0.06775 -0.01183 Iteration 1 RMS(Cart)= 0.00076853 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63712 0.00004 0.00001 0.00007 0.00009 2.63721 R2 2.64472 0.00000 0.00002 -0.00002 0.00000 2.64472 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65600 -0.00001 -0.00001 -0.00007 -0.00008 2.65591 R5 2.05676 -0.00001 -0.00003 -0.00001 -0.00004 2.05672 R6 2.66174 -0.00004 0.00000 -0.00005 -0.00005 2.66169 R7 2.80327 0.00007 0.00030 0.00003 0.00033 2.80360 R8 2.64722 0.00001 0.00000 -0.00003 -0.00003 2.64719 R9 2.83917 -0.00007 -0.00012 -0.00010 -0.00022 2.83895 R10 2.63816 0.00003 -0.00003 0.00009 0.00006 2.63823 R11 2.05884 0.00000 0.00000 0.00000 0.00001 2.05885 R12 2.05682 0.00001 0.00001 0.00002 0.00003 2.05685 R13 2.10306 0.00001 -0.00006 0.00002 -0.00004 2.10302 R14 3.47992 -0.00004 -0.00004 0.00000 -0.00003 3.47989 R15 2.08992 -0.00001 0.00007 -0.00013 -0.00006 2.08986 R16 2.09522 0.00002 0.00006 -0.00002 0.00004 2.09526 R17 2.70732 0.00002 0.00006 0.00011 0.00017 2.70748 R18 2.09193 0.00002 0.00004 0.00000 0.00004 2.09198 R19 2.76825 0.00002 0.00008 0.00001 0.00009 2.76834 R20 3.17371 -0.00010 0.00002 -0.00024 -0.00022 3.17349 A1 2.09816 -0.00001 0.00002 -0.00004 -0.00001 2.09815 A2 2.09222 0.00001 -0.00002 0.00006 0.00004 2.09225 A3 2.09280 0.00000 -0.00001 -0.00002 -0.00002 2.09278 A4 2.09967 -0.00001 -0.00012 0.00004 -0.00008 2.09959 A5 2.08991 0.00000 0.00001 -0.00001 0.00000 2.08991 A6 2.09357 0.00001 0.00012 -0.00004 0.00008 2.09364 A7 2.08211 0.00003 0.00015 0.00000 0.00015 2.08226 A8 2.09667 0.00001 0.00003 -0.00009 -0.00006 2.09661 A9 2.10400 -0.00004 -0.00019 0.00009 -0.00010 2.10390 A10 2.09521 -0.00002 -0.00007 0.00000 -0.00007 2.09514 A11 2.08081 -0.00001 -0.00032 0.00006 -0.00026 2.08055 A12 2.10651 0.00002 0.00040 -0.00007 0.00033 2.10684 A13 2.09839 0.00001 -0.00001 0.00003 0.00001 2.09840 A14 2.09338 -0.00001 0.00001 -0.00005 -0.00004 2.09334 A15 2.09142 0.00000 0.00001 0.00002 0.00003 2.09144 A16 2.09265 -0.00001 0.00004 -0.00004 0.00001 2.09265 A17 2.09530 0.00000 0.00000 -0.00003 -0.00003 2.09527 A18 2.09522 0.00001 -0.00004 0.00007 0.00003 2.09525 A19 1.91852 -0.00001 -0.00014 -0.00012 -0.00026 1.91827 A20 1.98074 0.00001 0.00003 0.00017 0.00021 1.98094 A21 1.96187 0.00001 -0.00008 -0.00001 -0.00010 1.96177 A22 1.89516 0.00001 0.00008 -0.00002 0.00006 1.89522 A23 1.82826 0.00000 0.00030 -0.00003 0.00027 1.82853 A24 1.87186 -0.00001 -0.00017 0.00000 -0.00018 1.87168 A25 1.97762 -0.00002 0.00019 -0.00002 0.00017 1.97779 A26 1.90164 0.00002 -0.00030 -0.00013 -0.00044 1.90121 A27 1.96440 0.00002 0.00011 0.00010 0.00021 1.96461 A28 1.79436 0.00000 0.00015 0.00002 0.00017 1.79453 A29 1.90275 -0.00002 -0.00018 -0.00008 -0.00027 1.90249 A30 1.91512 -0.00001 0.00004 0.00010 0.00015 1.91526 A31 1.80208 -0.00001 -0.00009 0.00005 -0.00005 1.80203 A32 1.77678 -0.00001 -0.00012 -0.00010 -0.00021 1.77657 A33 1.91165 0.00002 -0.00006 0.00018 0.00012 1.91177 A34 2.08499 -0.00001 -0.00063 -0.00013 -0.00076 2.08423 D1 -0.00437 0.00000 0.00006 0.00000 0.00006 -0.00432 D2 -3.13717 0.00000 -0.00003 0.00002 -0.00001 -3.13718 D3 3.13578 0.00000 0.00010 -0.00007 0.00003 3.13581 D4 0.00298 0.00000 0.00001 -0.00005 -0.00004 0.00295 D5 -0.01087 0.00000 0.00014 -0.00010 0.00004 -0.01083 D6 3.13663 0.00000 0.00012 -0.00011 0.00001 3.13664 D7 3.13216 0.00000 0.00010 -0.00003 0.00007 3.13223 D8 -0.00353 0.00000 0.00008 -0.00004 0.00004 -0.00349 D9 0.01710 0.00000 -0.00035 0.00016 -0.00019 0.01691 D10 -3.09408 0.00001 -0.00007 0.00037 0.00030 -3.09379 D11 -3.13330 0.00000 -0.00027 0.00014 -0.00013 -3.13344 D12 0.03869 0.00001 0.00001 0.00035 0.00036 0.03905 D13 -0.01475 0.00000 0.00045 -0.00022 0.00024 -0.01451 D14 3.08828 0.00000 0.00075 -0.00057 0.00019 3.08846 D15 3.09631 -0.00001 0.00018 -0.00044 -0.00026 3.09606 D16 -0.08385 -0.00001 0.00048 -0.00078 -0.00031 -0.08416 D17 1.69352 -0.00001 -0.00030 -0.00057 -0.00087 1.69265 D18 -2.46365 0.00000 -0.00027 -0.00057 -0.00083 -2.46449 D19 -0.33555 0.00000 -0.00054 -0.00045 -0.00098 -0.33653 D20 -1.41728 0.00000 -0.00002 -0.00035 -0.00038 -1.41766 D21 0.70873 0.00001 0.00001 -0.00035 -0.00034 0.70839 D22 2.83683 0.00001 -0.00026 -0.00023 -0.00049 2.83634 D23 -0.00033 0.00000 -0.00027 0.00012 -0.00015 -0.00047 D24 3.13899 0.00000 -0.00023 0.00011 -0.00011 3.13887 D25 -3.10277 0.00000 -0.00055 0.00047 -0.00008 -3.10286 D26 0.03654 0.00000 -0.00051 0.00047 -0.00005 0.03649 D27 -2.82574 -0.00001 -0.00142 0.00078 -0.00064 -2.82638 D28 -0.83990 -0.00001 -0.00132 0.00072 -0.00060 -0.84050 D29 1.28844 0.00001 -0.00141 0.00083 -0.00058 1.28785 D30 0.27702 -0.00001 -0.00113 0.00043 -0.00070 0.27632 D31 2.26287 -0.00001 -0.00103 0.00037 -0.00066 2.26220 D32 -1.89198 0.00001 -0.00112 0.00048 -0.00065 -1.89263 D33 0.01319 0.00000 -0.00003 0.00004 0.00001 0.01320 D34 -3.13430 0.00000 -0.00001 0.00005 0.00004 -3.13426 D35 -3.12612 0.00000 -0.00007 0.00005 -0.00003 -3.12615 D36 0.00957 0.00000 -0.00005 0.00005 0.00000 0.00957 D37 -2.40136 -0.00001 0.00041 0.00131 0.00172 -2.39964 D38 -0.41898 0.00001 0.00027 0.00149 0.00176 -0.41721 D39 -0.26238 -0.00001 0.00031 0.00126 0.00157 -0.26080 D40 1.72001 0.00001 0.00017 0.00144 0.00162 1.72162 D41 1.70438 -0.00001 0.00062 0.00121 0.00183 1.70621 D42 -2.59643 0.00000 0.00048 0.00139 0.00187 -2.59455 D43 1.10019 0.00005 0.00168 0.00091 0.00259 1.10277 D44 -3.08033 0.00004 0.00183 0.00084 0.00267 -3.07765 D45 -1.05773 0.00001 0.00172 0.00080 0.00252 -1.05521 D46 -0.46128 -0.00001 -0.00099 -0.00176 -0.00275 -0.46403 D47 1.43798 -0.00002 -0.00117 -0.00169 -0.00286 1.43512 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004425 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-2.090930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783185 -2.411598 -1.586236 2 6 0 -2.017040 -2.370661 -0.420514 3 6 0 -1.430705 -1.164780 0.000617 4 6 0 -1.641627 0.005104 -0.754874 5 6 0 -2.414330 -0.043747 -1.922298 6 6 0 -2.977715 -1.250075 -2.342342 7 1 0 0.502821 -1.204137 0.908315 8 1 0 -3.229981 -3.351049 -1.909188 9 1 0 -1.867306 -3.279411 0.159402 10 6 0 -0.567240 -1.137963 1.206761 11 6 0 -1.071510 1.306205 -0.265970 12 1 0 -2.578507 0.862698 -2.504025 13 1 0 -3.571913 -1.286037 -3.253566 14 1 0 -1.542133 2.194769 -0.733217 15 16 0 -0.796256 0.368750 2.240399 16 8 0 0.574184 0.739697 2.601443 17 8 0 -1.398187 1.465288 1.119928 18 1 0 0.025620 1.366584 -0.400762 19 1 0 -0.731686 -2.013285 1.862352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395551 0.000000 3 C 2.429374 1.405449 0.000000 4 C 2.799064 2.428371 1.408504 0.000000 5 C 2.419858 2.797807 2.433482 1.400833 0.000000 6 C 1.399526 2.423227 2.808909 2.425006 1.396090 7 H 4.298671 3.078353 2.136349 2.971047 4.227132 8 H 1.089263 2.156047 3.415336 3.888324 3.406421 9 H 2.153877 1.088370 2.165062 3.416850 3.886159 10 C 3.785946 2.503894 1.483602 2.511757 3.794742 11 C 4.300580 3.799638 2.511147 1.502307 2.523679 12 H 3.406647 3.887271 3.420723 2.161652 1.089496 13 H 2.160780 3.408845 3.897330 3.411233 2.157675 14 H 4.846284 4.600703 3.440567 2.192031 2.680596 15 S 5.130434 4.009381 2.787627 3.133457 4.485127 16 O 6.224085 5.051830 3.796170 4.088314 5.478068 17 O 4.926640 4.179765 2.858526 2.388783 3.544696 18 H 4.854831 4.259089 2.947845 2.181453 3.202727 19 H 4.032376 2.644112 2.162093 3.428084 4.586279 6 7 8 9 10 6 C 0.000000 7 H 4.762668 0.000000 8 H 2.159942 5.146004 0.000000 9 H 3.407335 3.238075 2.478120 0.000000 10 C 4.291747 1.112870 4.658012 2.715314 0.000000 11 C 3.805194 3.187363 5.389729 4.673554 2.897789 12 H 2.156228 5.040878 4.305103 4.975612 4.670950 13 H 1.088437 5.825068 2.487678 4.304367 5.380010 14 H 4.064127 4.292904 5.915051 5.556001 3.977566 15 S 5.327370 2.436396 6.081035 4.334371 1.841477 16 O 6.404388 2.578811 7.179948 5.298836 2.602612 17 O 4.674977 3.283968 5.977299 4.863625 2.734031 18 H 4.431326 2.924040 5.927085 5.047991 3.034529 19 H 4.827689 1.757532 4.717584 2.406812 1.105908 11 12 13 14 15 11 C 0.000000 12 H 2.734342 0.000000 13 H 4.679473 2.483089 0.000000 14 H 1.108761 2.446271 4.752702 0.000000 15 S 2.690070 5.092147 6.373872 3.568343 0.000000 16 O 3.354295 6.001699 7.454854 4.209037 1.464944 17 O 1.432738 3.858666 5.605562 1.996750 1.679337 18 H 1.107026 3.385128 5.302559 1.803958 2.940559 19 H 3.957809 5.545023 5.896474 5.010142 2.412712 16 17 18 19 16 O 0.000000 17 O 2.571307 0.000000 18 H 3.115629 2.085537 0.000000 19 H 3.135357 3.618824 4.137477 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997918 -0.931347 0.162512 2 6 0 -1.724862 -1.489905 0.040423 3 6 0 -0.605343 -0.665172 -0.163973 4 6 0 -0.779488 0.731253 -0.223612 5 6 0 -2.060314 1.284303 -0.097305 6 6 0 -3.168628 0.455696 0.087407 7 1 0 0.970062 -1.339295 -1.439766 8 1 0 -3.861516 -1.577352 0.315383 9 1 0 -1.601454 -2.569832 0.095883 10 6 0 0.737659 -1.266301 -0.353883 11 6 0 0.426407 1.614661 -0.373056 12 1 0 -2.192771 2.364828 -0.141146 13 1 0 -4.163319 0.888146 0.178358 14 1 0 0.233868 2.670780 -0.095761 15 16 0 2.087079 -0.325038 0.473237 16 8 0 3.158236 -0.325696 -0.526104 17 8 0 1.418537 1.211863 0.578874 18 1 0 0.852961 1.582042 -1.394083 19 1 0 0.789654 -2.307183 0.016106 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253854 0.6885735 0.5672906 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 341.0974623398 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000001 0.000031 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) = -0.789677537174E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9977 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 -0.000006724 0.000001711 -0.000008444 2 6 0.000003501 -0.000002802 0.000008644 3 6 -0.000001747 -0.000024929 0.000015505 4 6 0.000025214 0.000035877 -0.000010976 5 6 -0.000005487 0.000000383 0.000001886 6 6 -0.000000115 -0.000006131 -0.000001022 7 1 0.000016879 -0.000007188 -0.000000087 8 1 0.000001642 -0.000000598 -0.000000560 9 1 -0.000003486 -0.000001211 -0.000001334 10 6 -0.000042759 0.000023958 0.000007898 11 6 -0.000019616 -0.000018783 0.000008706 12 1 -0.000000606 0.000000290 -0.000001958 13 1 -0.000001115 0.000000635 0.000000209 14 1 0.000013730 0.000006035 -0.000007878 15 16 -0.000002351 0.000047982 -0.000037079 16 8 0.000003068 -0.000012232 0.000001679 17 8 -0.000002026 -0.000053402 0.000035426 18 1 0.000005043 0.000012855 -0.000006222 19 1 0.000016954 -0.000002448 -0.000004394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053402 RMS 0.000016553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046592 RMS 0.000007384 Search for a local minimum. Step number 36 out of a maximum of 111 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 31 32 33 34 35 36 DE= -2.92D-07 DEPred=-2.09D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 7.85D-03 DXMaxT set to 4.58D-01 ITU= 0 1 1 1 1 0 -1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00111 0.00682 0.00758 0.01979 0.02046 Eigenvalues --- 0.02125 0.02152 0.02196 0.02268 0.02467 Eigenvalues --- 0.02537 0.04427 0.05005 0.05744 0.07487 Eigenvalues --- 0.07899 0.09965 0.10742 0.11454 0.11617 Eigenvalues --- 0.13102 0.15064 0.15971 0.16000 0.16114 Eigenvalues --- 0.17288 0.18759 0.20886 0.21987 0.22820 Eigenvalues --- 0.23329 0.23638 0.25088 0.31364 0.33424 Eigenvalues --- 0.33680 0.33687 0.33777 0.35737 0.36762 Eigenvalues --- 0.37821 0.38701 0.39994 0.43215 0.43641 Eigenvalues --- 0.44529 0.48240 0.49021 0.52647 0.53881 Eigenvalues --- 0.64797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.45678902D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60718 -0.72156 0.12479 0.01013 -0.02054 Iteration 1 RMS(Cart)= 0.00040890 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 0.00001 0.00005 -0.00001 0.00004 2.63725 R2 2.64472 0.00000 -0.00001 -0.00002 -0.00003 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65591 0.00001 -0.00004 0.00001 -0.00003 2.65588 R5 2.05672 0.00000 -0.00002 0.00001 -0.00001 2.05671 R6 2.66169 0.00002 -0.00001 0.00009 0.00009 2.66177 R7 2.80360 -0.00001 0.00002 0.00001 0.00002 2.80363 R8 2.64719 0.00001 -0.00003 0.00000 -0.00002 2.64717 R9 2.83895 -0.00001 -0.00005 0.00001 -0.00004 2.83891 R10 2.63823 0.00001 0.00005 -0.00002 0.00003 2.63826 R11 2.05885 0.00000 0.00000 0.00000 0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 2.10302 0.00002 0.00003 0.00005 0.00008 2.10310 R14 3.47989 -0.00001 -0.00001 -0.00003 -0.00004 3.47985 R15 2.08986 0.00000 -0.00008 0.00005 -0.00004 2.08983 R16 2.09526 0.00000 -0.00001 0.00001 0.00000 2.09526 R17 2.70748 0.00001 0.00005 -0.00001 0.00004 2.70753 R18 2.09198 0.00001 0.00000 0.00001 0.00001 2.09199 R19 2.76834 0.00000 0.00000 0.00002 0.00002 2.76837 R20 3.17349 -0.00005 -0.00016 -0.00011 -0.00027 3.17322 A1 2.09815 0.00000 -0.00001 0.00002 0.00000 2.09815 A2 2.09225 0.00000 0.00003 -0.00005 -0.00002 2.09224 A3 2.09278 0.00000 -0.00002 0.00003 0.00001 2.09279 A4 2.09959 0.00000 0.00001 -0.00001 0.00000 2.09959 A5 2.08991 0.00000 0.00000 -0.00003 -0.00004 2.08988 A6 2.09364 0.00000 -0.00001 0.00005 0.00004 2.09369 A7 2.08226 0.00000 0.00001 0.00000 0.00001 2.08226 A8 2.09661 0.00001 -0.00002 0.00000 -0.00001 2.09660 A9 2.10390 -0.00001 0.00000 0.00000 0.00000 2.10390 A10 2.09514 -0.00001 0.00000 -0.00003 -0.00002 2.09512 A11 2.08055 0.00000 -0.00003 0.00001 -0.00002 2.08052 A12 2.10684 0.00001 0.00002 0.00002 0.00004 2.10688 A13 2.09840 0.00000 0.00001 0.00001 0.00001 2.09842 A14 2.09334 0.00000 -0.00002 0.00003 0.00001 2.09335 A15 2.09144 0.00000 0.00002 -0.00004 -0.00002 2.09142 A16 2.09265 0.00000 -0.00001 0.00002 0.00000 2.09266 A17 2.09527 0.00000 -0.00002 0.00003 0.00001 2.09528 A18 2.09525 0.00000 0.00004 -0.00005 -0.00001 2.09523 A19 1.91827 0.00000 -0.00007 -0.00002 -0.00009 1.91817 A20 1.98094 0.00000 0.00009 0.00007 0.00015 1.98109 A21 1.96177 0.00000 0.00004 0.00001 0.00005 1.96182 A22 1.89522 0.00000 0.00000 -0.00005 -0.00005 1.89517 A23 1.82853 -0.00001 -0.00009 -0.00009 -0.00017 1.82836 A24 1.87168 0.00000 0.00002 0.00008 0.00009 1.87178 A25 1.97779 0.00000 0.00001 0.00005 0.00007 1.97785 A26 1.90121 0.00000 -0.00015 -0.00001 -0.00016 1.90104 A27 1.96461 0.00001 0.00007 0.00003 0.00011 1.96472 A28 1.79453 0.00001 0.00007 0.00005 0.00012 1.79465 A29 1.90249 -0.00001 -0.00009 -0.00009 -0.00018 1.90231 A30 1.91526 0.00000 0.00009 -0.00003 0.00005 1.91531 A31 1.80203 -0.00001 0.00001 -0.00014 -0.00013 1.80190 A32 1.77657 0.00000 -0.00008 0.00000 -0.00009 1.77648 A33 1.91177 0.00001 0.00012 0.00009 0.00022 1.91199 A34 2.08423 0.00001 -0.00017 0.00005 -0.00012 2.08411 D1 -0.00432 0.00000 0.00001 -0.00003 -0.00003 -0.00434 D2 -3.13718 0.00000 -0.00001 -0.00004 -0.00005 -3.13722 D3 3.13581 0.00000 -0.00003 -0.00001 -0.00004 3.13577 D4 0.00295 0.00000 -0.00005 -0.00002 -0.00006 0.00288 D5 -0.01083 0.00000 -0.00004 0.00001 -0.00002 -0.01086 D6 3.13664 0.00000 -0.00004 0.00008 0.00003 3.13667 D7 3.13223 0.00000 0.00000 -0.00001 -0.00001 3.13222 D8 -0.00349 0.00000 -0.00001 0.00006 0.00005 -0.00344 D9 0.01691 0.00000 0.00004 -0.00001 0.00003 0.01694 D10 -3.09379 0.00000 0.00024 -0.00007 0.00017 -3.09362 D11 -3.13344 0.00000 0.00005 0.00000 0.00006 -3.13338 D12 0.03905 0.00000 0.00025 -0.00006 0.00019 0.03925 D13 -0.01451 0.00000 -0.00005 0.00006 0.00001 -0.01450 D14 3.08846 0.00000 -0.00025 -0.00001 -0.00026 3.08820 D15 3.09606 0.00000 -0.00025 0.00013 -0.00013 3.09593 D16 -0.08416 0.00000 -0.00045 0.00005 -0.00040 -0.08456 D17 1.69265 0.00000 -0.00030 -0.00009 -0.00038 1.69227 D18 -2.46449 0.00000 -0.00029 -0.00012 -0.00041 -2.46490 D19 -0.33653 0.00001 -0.00017 0.00003 -0.00014 -0.33667 D20 -1.41766 0.00000 -0.00010 -0.00015 -0.00025 -1.41790 D21 0.70839 0.00000 -0.00009 -0.00019 -0.00028 0.70811 D22 2.83634 0.00001 0.00003 -0.00003 0.00000 2.83634 D23 -0.00047 0.00000 0.00002 -0.00008 -0.00006 -0.00053 D24 3.13887 0.00000 0.00004 -0.00007 -0.00003 3.13884 D25 -3.10286 0.00000 0.00022 -0.00001 0.00021 -3.10264 D26 0.03649 0.00000 0.00023 0.00001 0.00024 0.03673 D27 -2.82638 0.00000 0.00021 -0.00001 0.00020 -2.82618 D28 -0.84050 0.00001 0.00021 0.00007 0.00028 -0.84022 D29 1.28785 0.00001 0.00026 0.00004 0.00030 1.28816 D30 0.27632 -0.00001 0.00001 -0.00009 -0.00007 0.27625 D31 2.26220 0.00000 0.00001 0.00000 0.00001 2.26221 D32 -1.89263 0.00000 0.00007 -0.00003 0.00003 -1.89260 D33 0.01320 0.00000 0.00002 0.00005 0.00007 0.01327 D34 -3.13426 0.00000 0.00003 -0.00002 0.00001 -3.13425 D35 -3.12615 0.00000 0.00001 0.00003 0.00004 -3.12611 D36 0.00957 0.00000 0.00002 -0.00003 -0.00002 0.00955 D37 -2.39964 0.00000 0.00072 0.00016 0.00088 -2.39876 D38 -0.41721 0.00000 0.00083 0.00021 0.00104 -0.41618 D39 -0.26080 0.00000 0.00069 0.00014 0.00082 -0.25998 D40 1.72162 0.00001 0.00079 0.00019 0.00098 1.72260 D41 1.70621 -0.00001 0.00060 0.00005 0.00064 1.70685 D42 -2.59455 0.00000 0.00070 0.00010 0.00080 -2.59375 D43 1.10277 0.00001 0.00082 0.00006 0.00088 1.10365 D44 -3.07765 0.00001 0.00081 0.00014 0.00094 -3.07671 D45 -1.05521 0.00000 0.00077 0.00004 0.00082 -1.05440 D46 -0.46403 -0.00001 -0.00118 -0.00018 -0.00136 -0.46539 D47 1.43512 -0.00002 -0.00116 -0.00031 -0.00147 1.43365 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002343 0.001800 NO RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-3.154384D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783137 -2.411588 -1.586289 2 6 0 -2.017172 -2.370631 -0.420423 3 6 0 -1.430845 -1.164774 0.000730 4 6 0 -1.641610 0.005129 -0.754860 5 6 0 -2.414160 -0.043756 -1.922369 6 6 0 -2.977498 -1.250104 -2.342470 7 1 0 0.502661 -1.204585 0.908395 8 1 0 -3.229896 -3.351047 -1.909270 9 1 0 -1.867630 -3.279372 0.159551 10 6 0 -0.567400 -1.137996 1.206905 11 6 0 -1.071775 1.306246 -0.265733 12 1 0 -2.578258 0.862664 -2.504163 13 1 0 -3.571573 -1.286066 -3.253777 14 1 0 -1.542395 2.194832 -0.732942 15 16 0 -0.795723 0.368911 2.240374 16 8 0 0.575044 0.739877 2.600203 17 8 0 -1.398757 1.464894 1.120166 18 1 0 0.025362 1.366946 -0.400365 19 1 0 -0.731935 -2.013226 1.862564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395573 0.000000 3 C 2.429376 1.405432 0.000000 4 C 2.799086 2.428401 1.408550 0.000000 5 C 2.419860 2.797819 2.433496 1.400822 0.000000 6 C 1.399511 2.423236 2.808915 2.425018 1.396105 7 H 4.298461 3.078145 2.136326 2.971149 4.227127 8 H 1.089263 2.156057 3.415329 3.888346 3.406431 9 H 2.153870 1.088367 2.165070 3.416896 3.886168 10 C 3.785956 2.503882 1.483615 2.511809 3.794765 11 C 4.300572 3.799622 2.511150 1.502285 2.523677 12 H 3.406640 3.887285 3.420752 2.161651 1.089499 13 H 2.160775 3.408862 3.897337 3.411236 2.157680 14 H 4.846313 4.600710 3.440592 2.192059 2.680669 15 S 5.130725 4.009597 2.787755 3.133575 4.485317 16 O 6.223811 5.051636 3.795860 4.087769 5.477507 17 O 4.926309 4.179366 2.858202 2.388643 3.544586 18 H 4.855039 4.259323 2.948054 2.181515 3.202788 19 H 4.032457 2.644163 2.162122 3.428145 4.586329 6 7 8 9 10 6 C 0.000000 7 H 4.762531 0.000000 8 H 2.159938 5.145728 0.000000 9 H 3.407322 3.237868 2.478089 0.000000 10 C 4.291760 1.112912 4.658007 2.715335 0.000000 11 C 3.805199 3.187742 5.389720 4.673558 2.897822 12 H 2.156229 5.040945 4.305101 4.975623 4.670997 13 H 1.088438 5.824920 2.487688 4.304358 5.380025 14 H 4.064196 4.293283 5.915081 5.556009 3.977608 15 S 5.327646 2.436363 6.081351 4.334603 1.841455 16 O 6.403952 2.578447 7.179733 5.298849 2.602472 17 O 4.674771 3.284259 5.976942 4.863197 2.733809 18 H 4.431466 2.924627 5.927306 5.048287 3.034702 19 H 4.827755 1.757432 4.717658 2.406903 1.105888 11 12 13 14 15 11 C 0.000000 12 H 2.734378 0.000000 13 H 4.679474 2.483070 0.000000 14 H 1.108762 2.446407 4.752770 0.000000 15 S 2.689865 5.092332 6.374165 3.568209 0.000000 16 O 3.353562 6.001078 7.454392 4.208361 1.464956 17 O 1.432761 3.858713 5.605380 1.996861 1.679194 18 H 1.107032 3.385130 5.302676 1.803847 2.940026 19 H 3.957781 5.545084 5.896545 5.010115 2.412755 16 17 18 19 16 O 0.000000 17 O 2.571390 0.000000 18 H 3.114285 2.085598 0.000000 19 H 3.135583 3.618442 4.137621 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997985 -0.931219 0.162376 2 6 0 -1.724904 -1.489854 0.040650 3 6 0 -0.605333 -0.665207 -0.163690 4 6 0 -0.779413 0.731260 -0.223607 5 6 0 -2.060238 1.284354 -0.097611 6 6 0 -3.168631 0.455803 0.086990 7 1 0 0.969916 -1.339857 -1.439357 8 1 0 -3.861630 -1.577180 0.315168 9 1 0 -1.601583 -2.569774 0.096379 10 6 0 0.737658 -1.266446 -0.353429 11 6 0 0.426579 1.614567 -0.372651 12 1 0 -2.192674 2.364877 -0.141629 13 1 0 -4.163319 0.888316 0.177688 14 1 0 0.234101 2.670713 -0.095416 15 16 0 2.087322 -0.325034 0.473076 16 8 0 3.157777 -0.325304 -0.527035 17 8 0 1.418288 1.211435 0.579609 18 1 0 0.853481 1.582092 -1.393543 19 1 0 0.789634 -2.307243 0.016744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254718 0.6885810 0.5673164 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 341.1008526636 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000004 0.000007 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) = -0.789678024747E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9977 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 -0.000000981 0.000001351 -0.000001301 2 6 -0.000004806 -0.000001989 -0.000002975 3 6 0.000009240 -0.000003053 0.000008955 4 6 0.000011700 0.000005316 0.000003906 5 6 -0.000001940 -0.000001573 -0.000002172 6 6 -0.000001149 -0.000001350 0.000001557 7 1 0.000006029 -0.000000627 0.000000551 8 1 0.000000899 0.000000189 0.000000092 9 1 -0.000000639 -0.000000561 0.000000229 10 6 -0.000020506 0.000008005 -0.000011505 11 6 -0.000014233 -0.000005507 -0.000005776 12 1 -0.000000137 -0.000000473 -0.000000318 13 1 0.000000695 0.000000219 0.000000227 14 1 0.000004186 0.000000750 -0.000000973 15 16 -0.000001627 0.000009392 -0.000003733 16 8 0.000002754 -0.000000640 0.000001354 17 8 0.000002758 -0.000009498 0.000011871 18 1 0.000004252 0.000004850 -0.000002159 19 1 0.000003504 -0.000004800 0.000002169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020506 RMS 0.000005610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009606 RMS 0.000002396 Search for a local minimum. Step number 37 out of a maximum of 111 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 31 32 33 34 35 36 37 DE= -4.88D-08 DEPred=-3.15D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 3.52D-03 DXMaxT set to 4.58D-01 ITU= 0 0 1 1 1 1 0 -1 1 0 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00674 0.00765 0.01985 0.02034 Eigenvalues --- 0.02125 0.02150 0.02195 0.02269 0.02490 Eigenvalues --- 0.02550 0.04007 0.04686 0.05445 0.07490 Eigenvalues --- 0.07882 0.10012 0.10648 0.11130 0.11618 Eigenvalues --- 0.12952 0.14948 0.15972 0.16000 0.16116 Eigenvalues --- 0.17192 0.18419 0.20734 0.21986 0.22650 Eigenvalues --- 0.23211 0.23970 0.24836 0.31355 0.33419 Eigenvalues --- 0.33680 0.33686 0.33781 0.35347 0.36757 Eigenvalues --- 0.37862 0.38509 0.39953 0.43122 0.43404 Eigenvalues --- 0.44584 0.48095 0.48624 0.52201 0.53994 Eigenvalues --- 0.64835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.38701671D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27460 -0.30713 0.01682 0.02344 -0.00773 Iteration 1 RMS(Cart)= 0.00015010 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00000 0.00001 0.00000 0.00000 2.63725 R2 2.64469 0.00000 -0.00001 0.00000 -0.00001 2.64468 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65588 0.00001 0.00000 0.00001 0.00001 2.65589 R5 2.05671 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66177 0.00000 0.00003 -0.00002 0.00000 2.66178 R7 2.80363 -0.00001 -0.00002 -0.00001 -0.00003 2.80360 R8 2.64717 0.00000 -0.00001 0.00001 0.00001 2.64718 R9 2.83891 0.00000 0.00000 -0.00002 -0.00002 2.83889 R10 2.63826 0.00000 0.00000 0.00000 0.00000 2.63826 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10310 0.00001 0.00003 0.00000 0.00003 2.10313 R14 3.47985 0.00000 -0.00001 0.00001 0.00000 3.47985 R15 2.08983 0.00000 -0.00001 0.00001 0.00000 2.08983 R16 2.09526 0.00000 0.00000 0.00000 0.00000 2.09525 R17 2.70753 0.00001 0.00000 0.00002 0.00002 2.70755 R18 2.09199 0.00000 0.00000 0.00001 0.00001 2.09200 R19 2.76837 0.00000 0.00000 0.00001 0.00001 2.76838 R20 3.17322 -0.00001 -0.00007 0.00000 -0.00007 3.17315 A1 2.09815 0.00000 0.00000 -0.00001 -0.00001 2.09815 A2 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A3 2.09279 0.00000 0.00000 0.00000 0.00001 2.09280 A4 2.09959 0.00000 0.00001 0.00000 0.00001 2.09960 A5 2.08988 0.00000 -0.00001 0.00000 -0.00001 2.08986 A6 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A7 2.08226 0.00000 -0.00001 0.00001 -0.00001 2.08226 A8 2.09660 0.00000 -0.00001 0.00001 0.00000 2.09659 A9 2.10390 0.00000 0.00003 -0.00001 0.00001 2.10391 A10 2.09512 0.00000 0.00000 -0.00001 -0.00001 2.09510 A11 2.08052 0.00000 0.00003 0.00001 0.00004 2.08056 A12 2.10688 0.00000 -0.00003 -0.00001 -0.00003 2.10685 A13 2.09842 0.00000 0.00001 0.00001 0.00001 2.09843 A14 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A15 2.09142 0.00000 -0.00001 0.00000 -0.00001 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09528 0.00000 0.00000 0.00000 0.00001 2.09529 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.91817 0.00000 -0.00001 0.00000 -0.00002 1.91816 A20 1.98109 0.00000 0.00005 0.00001 0.00007 1.98116 A21 1.96182 0.00000 0.00001 0.00001 0.00002 1.96184 A22 1.89517 0.00000 -0.00002 -0.00002 -0.00004 1.89513 A23 1.82836 0.00000 -0.00007 0.00001 -0.00006 1.82830 A24 1.87178 0.00000 0.00003 -0.00001 0.00002 1.87180 A25 1.97785 0.00000 0.00000 0.00001 0.00001 1.97787 A26 1.90104 0.00000 -0.00001 0.00001 0.00000 1.90104 A27 1.96472 0.00000 0.00002 0.00002 0.00003 1.96475 A28 1.79465 0.00000 0.00002 -0.00001 0.00001 1.79466 A29 1.90231 0.00000 -0.00003 -0.00002 -0.00006 1.90225 A30 1.91531 0.00000 0.00001 -0.00001 -0.00001 1.91531 A31 1.80190 0.00000 -0.00002 0.00001 -0.00001 1.80189 A32 1.77648 0.00000 0.00000 -0.00002 -0.00002 1.77646 A33 1.91199 0.00000 0.00005 0.00001 0.00006 1.91205 A34 2.08411 0.00000 0.00001 0.00001 0.00002 2.08413 D1 -0.00434 0.00000 -0.00001 0.00000 -0.00001 -0.00436 D2 -3.13722 0.00000 -0.00001 0.00000 -0.00001 -3.13724 D3 3.13577 0.00000 -0.00002 -0.00001 -0.00002 3.13574 D4 0.00288 0.00000 -0.00002 -0.00001 -0.00003 0.00286 D5 -0.01086 0.00000 -0.00001 0.00000 -0.00001 -0.01087 D6 3.13667 0.00000 0.00001 -0.00003 -0.00002 3.13665 D7 3.13222 0.00000 -0.00001 0.00001 0.00000 3.13222 D8 -0.00344 0.00000 0.00001 -0.00002 -0.00001 -0.00345 D9 0.01694 0.00000 0.00003 0.00002 0.00004 0.01699 D10 -3.09362 0.00000 0.00003 0.00003 0.00006 -3.09356 D11 -3.13338 0.00000 0.00003 0.00001 0.00004 -3.13334 D12 0.03925 0.00000 0.00003 0.00002 0.00006 0.03930 D13 -0.01450 0.00000 -0.00002 -0.00003 -0.00005 -0.01455 D14 3.08820 0.00000 -0.00010 -0.00005 -0.00014 3.08806 D15 3.09593 0.00000 -0.00002 -0.00004 -0.00006 3.09587 D16 -0.08456 0.00000 -0.00010 -0.00006 -0.00016 -0.08471 D17 1.69227 0.00000 -0.00015 0.00005 -0.00010 1.69216 D18 -2.46490 0.00000 -0.00016 0.00003 -0.00012 -2.46503 D19 -0.33667 0.00000 -0.00006 0.00004 -0.00003 -0.33670 D20 -1.41790 0.00000 -0.00015 0.00006 -0.00009 -1.41800 D21 0.70811 0.00000 -0.00015 0.00004 -0.00011 0.70800 D22 2.83634 0.00000 -0.00006 0.00004 -0.00001 2.83633 D23 -0.00053 0.00000 0.00000 0.00003 0.00002 -0.00051 D24 3.13884 0.00000 0.00000 0.00002 0.00002 3.13886 D25 -3.10264 0.00000 0.00007 0.00004 0.00012 -3.10252 D26 0.03673 0.00000 0.00008 0.00004 0.00012 0.03685 D27 -2.82618 0.00000 0.00016 0.00005 0.00021 -2.82597 D28 -0.84022 0.00000 0.00018 0.00005 0.00023 -0.83999 D29 1.28816 0.00000 0.00019 0.00006 0.00025 1.28840 D30 0.27625 0.00000 0.00008 0.00003 0.00011 0.27636 D31 2.26221 0.00000 0.00010 0.00004 0.00014 2.26235 D32 -1.89260 0.00000 0.00011 0.00004 0.00015 -1.89244 D33 0.01327 0.00000 0.00002 -0.00001 0.00001 0.01328 D34 -3.13425 0.00000 0.00000 0.00002 0.00002 -3.13424 D35 -3.12611 0.00000 0.00001 0.00000 0.00001 -3.12610 D36 0.00955 0.00000 0.00000 0.00002 0.00002 0.00957 D37 -2.39876 0.00000 0.00027 -0.00002 0.00026 -2.39851 D38 -0.41618 0.00000 0.00032 -0.00001 0.00030 -0.41587 D39 -0.25998 0.00000 0.00027 -0.00003 0.00025 -0.25973 D40 1.72260 0.00000 0.00032 -0.00002 0.00029 1.72290 D41 1.70685 0.00000 0.00019 -0.00003 0.00017 1.70702 D42 -2.59375 0.00000 0.00024 -0.00003 0.00021 -2.59354 D43 1.10365 0.00000 0.00009 -0.00003 0.00007 1.10372 D44 -3.07671 0.00000 0.00010 -0.00001 0.00009 -3.07662 D45 -1.05440 0.00000 0.00008 -0.00005 0.00003 -1.05437 D46 -0.46539 0.00000 -0.00031 0.00001 -0.00030 -0.46569 D47 1.43365 0.00000 -0.00032 0.00001 -0.00030 1.43335 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-3.036472D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2153 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8764 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9082 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2976 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7411 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9594 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.305 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1262 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5447 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0413 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2052 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7154 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2304 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.94 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8295 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9004 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0507 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.048 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9033 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5084 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4041 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5852 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7572 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.245 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3226 -DE/DX = 0.0 ! ! A26 A(4,11,17) 108.9217 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5702 -DE/DX = 0.0 ! ! A28 A(14,11,17) 102.8258 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9942 -DE/DX = 0.0 ! ! A30 A(17,11,18) 109.7395 -DE/DX = 0.0 ! ! A31 A(10,15,16) 103.2413 -DE/DX = 0.0 ! ! A32 A(10,15,17) 101.7848 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.549 -DE/DX = 0.0 ! ! A34 A(11,17,15) 119.4104 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2489 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7497 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6661 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1653 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.622 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7179 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.463 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1971 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9708 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2511 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5294 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2486 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8307 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.941 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3836 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8447 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9597 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2285 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2899 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.24 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.5719 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5104 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0306 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8423 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7682 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1048 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9284 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -48.141 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.806 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8279 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 129.6153 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4378 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7604 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5795 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1127 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5474 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -137.4389 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -23.8452 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -14.8957 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 98.6979 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) 97.7955 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -148.6109 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) 63.2347 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) -176.2826 -DE/DX = 0.0 ! ! D45 D(18,11,17,15) -60.4124 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) -26.6647 -DE/DX = 0.0 ! ! D47 D(16,15,17,11) 82.1422 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783137 -2.411588 -1.586289 2 6 0 -2.017172 -2.370631 -0.420423 3 6 0 -1.430845 -1.164774 0.000730 4 6 0 -1.641610 0.005129 -0.754860 5 6 0 -2.414160 -0.043756 -1.922369 6 6 0 -2.977498 -1.250104 -2.342470 7 1 0 0.502661 -1.204585 0.908395 8 1 0 -3.229896 -3.351047 -1.909270 9 1 0 -1.867630 -3.279372 0.159551 10 6 0 -0.567400 -1.137996 1.206905 11 6 0 -1.071775 1.306246 -0.265733 12 1 0 -2.578258 0.862664 -2.504163 13 1 0 -3.571573 -1.286066 -3.253777 14 1 0 -1.542395 2.194832 -0.732942 15 16 0 -0.795723 0.368911 2.240374 16 8 0 0.575044 0.739877 2.600203 17 8 0 -1.398757 1.464894 1.120166 18 1 0 0.025362 1.366946 -0.400365 19 1 0 -0.731935 -2.013226 1.862564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395573 0.000000 3 C 2.429376 1.405432 0.000000 4 C 2.799086 2.428401 1.408550 0.000000 5 C 2.419860 2.797819 2.433496 1.400822 0.000000 6 C 1.399511 2.423236 2.808915 2.425018 1.396105 7 H 4.298461 3.078145 2.136326 2.971149 4.227127 8 H 1.089263 2.156057 3.415329 3.888346 3.406431 9 H 2.153870 1.088367 2.165070 3.416896 3.886168 10 C 3.785956 2.503882 1.483615 2.511809 3.794765 11 C 4.300572 3.799622 2.511150 1.502285 2.523677 12 H 3.406640 3.887285 3.420752 2.161651 1.089499 13 H 2.160775 3.408862 3.897337 3.411236 2.157680 14 H 4.846313 4.600710 3.440592 2.192059 2.680669 15 S 5.130725 4.009597 2.787755 3.133575 4.485317 16 O 6.223811 5.051636 3.795860 4.087769 5.477507 17 O 4.926309 4.179366 2.858202 2.388643 3.544586 18 H 4.855039 4.259323 2.948054 2.181515 3.202788 19 H 4.032457 2.644163 2.162122 3.428145 4.586329 6 7 8 9 10 6 C 0.000000 7 H 4.762531 0.000000 8 H 2.159938 5.145728 0.000000 9 H 3.407322 3.237868 2.478089 0.000000 10 C 4.291760 1.112912 4.658007 2.715335 0.000000 11 C 3.805199 3.187742 5.389720 4.673558 2.897822 12 H 2.156229 5.040945 4.305101 4.975623 4.670997 13 H 1.088438 5.824920 2.487688 4.304358 5.380025 14 H 4.064196 4.293283 5.915081 5.556009 3.977608 15 S 5.327646 2.436363 6.081351 4.334603 1.841455 16 O 6.403952 2.578447 7.179733 5.298849 2.602472 17 O 4.674771 3.284259 5.976942 4.863197 2.733809 18 H 4.431466 2.924627 5.927306 5.048287 3.034702 19 H 4.827755 1.757432 4.717658 2.406903 1.105888 11 12 13 14 15 11 C 0.000000 12 H 2.734378 0.000000 13 H 4.679474 2.483070 0.000000 14 H 1.108762 2.446407 4.752770 0.000000 15 S 2.689865 5.092332 6.374165 3.568209 0.000000 16 O 3.353562 6.001078 7.454392 4.208361 1.464956 17 O 1.432761 3.858713 5.605380 1.996861 1.679194 18 H 1.107032 3.385130 5.302676 1.803847 2.940026 19 H 3.957781 5.545084 5.896545 5.010115 2.412755 16 17 18 19 16 O 0.000000 17 O 2.571390 0.000000 18 H 3.114285 2.085598 0.000000 19 H 3.135583 3.618442 4.137621 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997985 -0.931219 0.162376 2 6 0 -1.724904 -1.489854 0.040650 3 6 0 -0.605333 -0.665207 -0.163690 4 6 0 -0.779413 0.731260 -0.223607 5 6 0 -2.060238 1.284354 -0.097611 6 6 0 -3.168631 0.455803 0.086990 7 1 0 0.969916 -1.339857 -1.439357 8 1 0 -3.861630 -1.577180 0.315168 9 1 0 -1.601583 -2.569774 0.096379 10 6 0 0.737658 -1.266446 -0.353429 11 6 0 0.426579 1.614567 -0.372651 12 1 0 -2.192674 2.364877 -0.141629 13 1 0 -4.163319 0.888316 0.177688 14 1 0 0.234101 2.670713 -0.095416 15 16 0 2.087322 -0.325034 0.473076 16 8 0 3.157777 -0.325304 -0.527035 17 8 0 1.418288 1.211435 0.579609 18 1 0 0.853481 1.582092 -1.393543 19 1 0 0.789634 -2.307243 0.016744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254718 0.6885810 0.5673164 ********************************************************************** 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 -- -1.16076 -1.11126 -1.07100 -1.00381 -0.98287 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45468 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111167 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207558 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904322 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125086 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166728 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790852 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846409 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611915 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020722 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851091 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845417 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779671 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703570 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558802 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861605 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811363 Mulliken charges: 1 1 C -0.111167 2 C -0.207558 3 C 0.095678 4 C -0.100457 5 C -0.125086 6 C -0.166728 7 H 0.209148 8 H 0.145876 9 H 0.153591 10 C -0.611915 11 C -0.020722 12 H 0.148909 13 H 0.150860 14 H 0.154583 15 S 1.220329 16 O -0.703570 17 O -0.558802 18 H 0.138395 19 H 0.188637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034709 2 C -0.053968 3 C 0.095678 4 C -0.100457 5 C 0.023822 6 C -0.015868 10 C -0.214130 11 C 0.272256 15 S 1.220329 16 O -0.703570 17 O -0.558802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9713 Y= -0.9224 Z= 0.8322 Tot= 4.1611 N-N= 3.411008526636D+02 E-N=-6.104191935763D+02 KE=-3.436850020298D+01 1|1| IMPERIAL COLLEGE-CHWS-106|FOpt|RPM6|ZDO|C8H8O2S1|WQT14|15-Feb-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-2.7831365127,-2.4115884714,-1.5862891187|C,-2.017 1716885,-2.3706310916,-0.4204226776|C,-1.4308453712,-1.1647742111,0.00 07296791|C,-1.6416096426,0.0051292124,-0.7548604609|C,-2.4141604338,-0 .0437559136,-1.9223694841|C,-2.9774982971,-1.2501039847,-2.3424700866| H,0.5026612406,-1.2045854698,0.9083945686|H,-3.2298956826,-3.351047378 ,-1.9092696508|H,-1.8676302254,-3.279371987,0.1595508265|C,-0.56739979 31,-1.1379955139,1.2069050046|C,-1.0717749606,1.3062459564,-0.26573344 85|H,-2.5782582181,0.8626639227,-2.5041626218|H,-3.5715728668,-1.28606 64877,-3.2537769628|H,-1.5423946267,2.1948320381,-0.7329424962|S,-0.79 57233402,0.3689112994,2.240373849|O,0.5750444065,0.7398770225,2.600202 6621|O,-1.3987567398,1.4648936726,1.1201660587|H,0.0253617933,1.366946 2946,-0.4003646671|H,-0.7319354714,-2.0132258201,1.8625640465||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=9.048e-009|RMSF=5.610e- 006|Dipole=-0.9587727,-0.9729591,-0.9023257|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 5 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 15:05:39 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7831365127,-2.4115884714,-1.5862891187 C,0,-2.0171716885,-2.3706310916,-0.4204226776 C,0,-1.4308453712,-1.1647742111,0.0007296791 C,0,-1.6416096426,0.0051292124,-0.7548604609 C,0,-2.4141604338,-0.0437559136,-1.9223694841 C,0,-2.9774982971,-1.2501039847,-2.3424700866 H,0,0.5026612406,-1.2045854698,0.9083945686 H,0,-3.2298956826,-3.351047378,-1.9092696508 H,0,-1.8676302254,-3.279371987,0.1595508265 C,0,-0.5673997931,-1.1379955139,1.2069050046 C,0,-1.0717749606,1.3062459564,-0.2657334485 H,0,-2.5782582181,0.8626639227,-2.5041626218 H,0,-3.5715728668,-1.2860664877,-3.2537769628 H,0,-1.5423946267,2.1948320381,-0.7329424962 S,0,-0.7957233402,0.3689112994,2.240373849 O,0,0.5750444065,0.7398770225,2.6002026621 O,0,-1.3987567398,1.4648936726,1.1201660587 H,0,0.0253617933,1.3669462946,-0.4003646671 H,0,-0.7319354714,-2.0132258201,1.8625640465 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8415 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.6792 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2153 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8764 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9082 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2976 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7411 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9594 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.305 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1262 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5447 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0413 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2052 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7154 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2304 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.94 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8295 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9004 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0507 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.048 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.9033 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.5084 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.4041 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.5852 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7572 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.245 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3226 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 108.9217 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.5702 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 102.8258 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9942 calculate D2E/DX2 analytically ! ! A30 A(17,11,18) 109.7395 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 103.2413 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 101.7848 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.549 calculate D2E/DX2 analytically ! ! A34 A(11,17,15) 119.4104 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2489 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7497 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6661 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1653 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.622 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7179 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.463 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1971 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9708 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2511 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5294 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2486 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8307 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.941 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3836 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8447 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9597 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -141.2285 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -19.2899 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.24 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 40.5719 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 162.5104 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0306 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8423 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7682 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1048 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.9284 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -48.141 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 73.806 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8279 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) 129.6153 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -108.4378 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7604 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5795 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1127 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5474 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -137.4389 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -23.8452 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) -14.8957 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) 98.6979 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) 97.7955 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -148.6109 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,15) 63.2347 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,15) -176.2826 calculate D2E/DX2 analytically ! ! D45 D(18,11,17,15) -60.4124 calculate D2E/DX2 analytically ! ! D46 D(10,15,17,11) -26.6647 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,11) 82.1422 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783137 -2.411588 -1.586289 2 6 0 -2.017172 -2.370631 -0.420423 3 6 0 -1.430845 -1.164774 0.000730 4 6 0 -1.641610 0.005129 -0.754860 5 6 0 -2.414160 -0.043756 -1.922369 6 6 0 -2.977498 -1.250104 -2.342470 7 1 0 0.502661 -1.204585 0.908395 8 1 0 -3.229896 -3.351047 -1.909270 9 1 0 -1.867630 -3.279372 0.159551 10 6 0 -0.567400 -1.137996 1.206905 11 6 0 -1.071775 1.306246 -0.265733 12 1 0 -2.578258 0.862664 -2.504163 13 1 0 -3.571573 -1.286066 -3.253777 14 1 0 -1.542395 2.194832 -0.732942 15 16 0 -0.795723 0.368911 2.240374 16 8 0 0.575044 0.739877 2.600203 17 8 0 -1.398757 1.464894 1.120166 18 1 0 0.025362 1.366946 -0.400365 19 1 0 -0.731935 -2.013226 1.862564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395573 0.000000 3 C 2.429376 1.405432 0.000000 4 C 2.799086 2.428401 1.408550 0.000000 5 C 2.419860 2.797819 2.433496 1.400822 0.000000 6 C 1.399511 2.423236 2.808915 2.425018 1.396105 7 H 4.298461 3.078145 2.136326 2.971149 4.227127 8 H 1.089263 2.156057 3.415329 3.888346 3.406431 9 H 2.153870 1.088367 2.165070 3.416896 3.886168 10 C 3.785956 2.503882 1.483615 2.511809 3.794765 11 C 4.300572 3.799622 2.511150 1.502285 2.523677 12 H 3.406640 3.887285 3.420752 2.161651 1.089499 13 H 2.160775 3.408862 3.897337 3.411236 2.157680 14 H 4.846313 4.600710 3.440592 2.192059 2.680669 15 S 5.130725 4.009597 2.787755 3.133575 4.485317 16 O 6.223811 5.051636 3.795860 4.087769 5.477507 17 O 4.926309 4.179366 2.858202 2.388643 3.544586 18 H 4.855039 4.259323 2.948054 2.181515 3.202788 19 H 4.032457 2.644163 2.162122 3.428145 4.586329 6 7 8 9 10 6 C 0.000000 7 H 4.762531 0.000000 8 H 2.159938 5.145728 0.000000 9 H 3.407322 3.237868 2.478089 0.000000 10 C 4.291760 1.112912 4.658007 2.715335 0.000000 11 C 3.805199 3.187742 5.389720 4.673558 2.897822 12 H 2.156229 5.040945 4.305101 4.975623 4.670997 13 H 1.088438 5.824920 2.487688 4.304358 5.380025 14 H 4.064196 4.293283 5.915081 5.556009 3.977608 15 S 5.327646 2.436363 6.081351 4.334603 1.841455 16 O 6.403952 2.578447 7.179733 5.298849 2.602472 17 O 4.674771 3.284259 5.976942 4.863197 2.733809 18 H 4.431466 2.924627 5.927306 5.048287 3.034702 19 H 4.827755 1.757432 4.717658 2.406903 1.105888 11 12 13 14 15 11 C 0.000000 12 H 2.734378 0.000000 13 H 4.679474 2.483070 0.000000 14 H 1.108762 2.446407 4.752770 0.000000 15 S 2.689865 5.092332 6.374165 3.568209 0.000000 16 O 3.353562 6.001078 7.454392 4.208361 1.464956 17 O 1.432761 3.858713 5.605380 1.996861 1.679194 18 H 1.107032 3.385130 5.302676 1.803847 2.940026 19 H 3.957781 5.545084 5.896545 5.010115 2.412755 16 17 18 19 16 O 0.000000 17 O 2.571390 0.000000 18 H 3.114285 2.085598 0.000000 19 H 3.135583 3.618442 4.137621 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997985 -0.931219 0.162376 2 6 0 -1.724904 -1.489854 0.040650 3 6 0 -0.605333 -0.665207 -0.163690 4 6 0 -0.779413 0.731260 -0.223607 5 6 0 -2.060238 1.284354 -0.097611 6 6 0 -3.168631 0.455803 0.086990 7 1 0 0.969916 -1.339857 -1.439357 8 1 0 -3.861630 -1.577180 0.315168 9 1 0 -1.601583 -2.569774 0.096379 10 6 0 0.737658 -1.266446 -0.353429 11 6 0 0.426579 1.614567 -0.372651 12 1 0 -2.192674 2.364877 -0.141629 13 1 0 -4.163319 0.888316 0.177688 14 1 0 0.234101 2.670713 -0.095416 15 16 0 2.087322 -0.325034 0.473076 16 8 0 3.157777 -0.325304 -0.527035 17 8 0 1.418288 1.211435 0.579609 18 1 0 0.853481 1.582092 -1.393543 19 1 0 0.789634 -2.307243 0.016744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254718 0.6885810 0.5673164 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 341.1008526636 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\optmin_exo_xyleneSO2.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) = -0.789678024678E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16076 -1.11126 -1.07100 -1.00381 -0.98287 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45468 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111167 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207558 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904322 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125086 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166728 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790852 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846409 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611915 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020722 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851091 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845417 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779671 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703570 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558802 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861605 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811363 Mulliken charges: 1 1 C -0.111167 2 C -0.207558 3 C 0.095678 4 C -0.100457 5 C -0.125086 6 C -0.166728 7 H 0.209148 8 H 0.145876 9 H 0.153591 10 C -0.611915 11 C -0.020722 12 H 0.148909 13 H 0.150860 14 H 0.154583 15 S 1.220329 16 O -0.703570 17 O -0.558802 18 H 0.138395 19 H 0.188637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034710 2 C -0.053968 3 C 0.095678 4 C -0.100457 5 C 0.023822 6 C -0.015868 10 C -0.214130 11 C 0.272256 15 S 1.220329 16 O -0.703570 17 O -0.558802 APT charges: 1 1 C -0.104374 2 C -0.271607 3 C 0.210321 4 C -0.146049 5 C -0.105658 6 C -0.263737 7 H 0.207799 8 H 0.181976 9 H 0.180917 10 C -0.820949 11 C 0.101611 12 H 0.173440 13 H 0.194150 14 H 0.129594 15 S 1.587630 16 O -0.817151 17 O -0.760374 18 H 0.108368 19 H 0.214067 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077603 2 C -0.090689 3 C 0.210321 4 C -0.146049 5 C 0.067782 6 C -0.069587 10 C -0.399082 11 C 0.339573 15 S 1.587630 16 O -0.817151 17 O -0.760374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9713 Y= -0.9224 Z= 0.8322 Tot= 4.1611 N-N= 3.411008526636D+02 E-N=-6.104191935648D+02 KE=-3.436850020280D+01 Exact polarizability: 142.013 -3.484 102.857 -8.203 0.306 38.572 Approx polarizability: 106.387 -5.826 95.496 -10.284 0.282 30.850 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.2506 -0.5735 -0.0707 0.7287 1.0480 1.1501 Low frequencies --- 46.0979 115.6911 147.1202 Diagonal vibrational polarizability: 36.8252708 35.4147210 54.2545244 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 -- 46.0979 115.6911 147.1202 Red. masses -- 5.4268 4.9234 3.6119 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5093 3.4707 5.3363 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.11 0.06 0.05 0.21 0.00 -0.04 0.03 2 6 0.03 -0.01 -0.05 0.04 0.02 0.16 0.04 0.02 0.16 3 6 0.00 0.02 -0.13 0.02 0.00 -0.06 0.00 0.06 0.09 4 6 -0.02 0.02 -0.06 0.02 0.00 -0.14 -0.04 0.05 0.08 5 6 -0.01 0.00 0.10 0.02 0.01 -0.20 -0.09 -0.01 -0.10 6 6 0.02 -0.02 0.19 0.04 0.03 -0.03 -0.07 -0.06 -0.17 7 1 0.06 0.34 -0.25 0.00 0.20 -0.19 -0.10 0.26 -0.12 8 1 0.06 -0.04 0.17 0.08 0.07 0.42 0.03 -0.07 0.05 9 1 0.05 -0.01 -0.12 0.05 0.03 0.31 0.10 0.03 0.28 10 6 0.01 0.09 -0.25 0.01 0.01 -0.18 -0.01 0.09 -0.09 11 6 -0.02 0.01 -0.14 0.06 -0.03 0.01 -0.07 0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 -0.02 -0.19 13 1 0.02 -0.04 0.32 0.04 0.04 -0.06 -0.11 -0.11 -0.36 14 1 -0.01 0.02 -0.20 0.06 -0.03 0.00 -0.09 0.04 0.39 15 16 -0.09 -0.01 0.04 -0.04 -0.08 -0.01 0.02 -0.02 -0.05 16 8 0.14 -0.12 0.29 -0.03 0.20 0.00 0.09 -0.17 0.02 17 8 -0.01 0.05 -0.15 -0.13 -0.12 0.19 0.08 0.01 -0.04 18 1 -0.05 -0.05 -0.15 0.23 -0.03 0.08 -0.17 0.32 0.11 19 1 0.05 0.01 -0.49 0.02 -0.05 -0.36 0.03 0.03 -0.27 4 5 6 A A A Frequencies -- 236.6932 270.8187 296.5193 Red. masses -- 3.9012 4.8820 5.1593 Frc consts -- 0.1288 0.2110 0.2673 IR Inten -- 13.4684 3.1956 19.9442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.12 -0.09 0.06 0.08 -0.01 -0.02 -0.05 2 6 -0.07 0.00 0.13 -0.12 0.03 -0.10 0.02 0.04 0.01 3 6 -0.04 -0.05 0.15 -0.05 -0.03 -0.05 -0.02 0.09 0.02 4 6 -0.02 -0.04 0.14 -0.08 -0.03 -0.06 -0.11 0.08 -0.03 5 6 0.01 0.01 0.13 -0.08 0.00 -0.10 -0.11 0.05 0.05 6 6 -0.05 0.04 -0.11 -0.09 0.06 0.09 -0.08 -0.02 0.03 7 1 -0.15 0.24 -0.12 -0.04 -0.37 0.13 0.03 0.29 0.00 8 1 -0.13 0.05 -0.31 -0.08 0.07 0.20 0.01 -0.07 -0.13 9 1 -0.10 0.00 0.24 -0.17 0.02 -0.20 0.07 0.05 0.03 10 6 -0.02 0.02 -0.08 -0.01 -0.06 0.10 0.03 0.17 0.01 11 6 0.02 -0.13 -0.09 -0.09 0.00 0.07 0.03 -0.12 -0.13 12 1 0.07 0.03 0.23 -0.05 0.00 -0.21 -0.15 0.04 0.10 13 1 -0.05 0.06 -0.29 -0.06 0.09 0.22 -0.10 -0.07 0.06 14 1 0.11 -0.06 -0.31 -0.12 -0.06 0.29 0.19 -0.02 -0.46 15 16 0.02 -0.05 -0.03 0.12 -0.01 -0.08 0.15 0.06 0.01 16 8 0.11 0.21 0.07 0.29 0.10 0.12 0.07 -0.19 -0.08 17 8 0.04 -0.02 -0.07 -0.04 -0.10 -0.04 -0.21 -0.13 0.16 18 1 -0.05 -0.37 -0.12 -0.13 0.21 0.06 0.17 -0.49 -0.05 19 1 0.05 -0.04 -0.27 -0.07 0.04 0.41 0.04 0.14 -0.10 7 8 9 A A A Frequencies -- 341.1177 351.3869 431.1222 Red. masses -- 3.8790 4.5251 3.4628 Frc consts -- 0.2659 0.3292 0.3792 IR Inten -- 7.5993 13.1060 39.4053 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.07 0.01 0.07 -0.08 -0.01 0.06 -0.07 2 6 0.16 0.08 0.07 0.00 -0.02 0.15 0.00 0.03 0.08 3 6 0.06 0.18 -0.01 0.04 -0.11 -0.04 0.04 -0.05 -0.07 4 6 -0.03 0.16 -0.05 0.06 -0.11 -0.06 -0.05 -0.07 -0.14 5 6 -0.07 0.05 0.10 0.14 0.00 0.15 -0.01 0.01 0.05 6 6 0.00 -0.07 -0.01 0.07 0.07 -0.07 -0.04 0.07 0.03 7 1 -0.06 -0.42 0.12 0.03 -0.30 -0.03 0.23 0.31 0.00 8 1 0.15 -0.15 -0.19 -0.04 0.11 -0.19 -0.02 0.05 -0.17 9 1 0.29 0.10 0.20 -0.05 -0.01 0.42 -0.03 0.04 0.30 10 6 -0.03 -0.08 0.09 0.03 -0.12 -0.05 0.10 0.02 0.00 11 6 0.01 0.11 -0.07 -0.08 0.06 0.02 -0.13 0.03 0.01 12 1 -0.16 0.05 0.26 0.26 0.03 0.40 0.08 0.03 0.21 13 1 -0.04 -0.17 -0.02 0.08 0.12 -0.16 -0.02 0.07 0.12 14 1 0.13 0.10 0.01 -0.23 0.01 0.12 -0.20 -0.08 0.41 15 16 -0.05 -0.11 -0.03 -0.06 0.11 -0.11 0.09 -0.03 0.13 16 8 0.02 0.07 0.05 0.08 -0.11 0.05 -0.08 0.03 -0.06 17 8 -0.08 -0.11 -0.07 -0.19 0.00 0.09 -0.03 -0.10 -0.15 18 1 0.01 0.12 -0.07 0.01 0.23 0.06 -0.18 0.41 -0.01 19 1 -0.23 0.00 0.37 0.11 -0.05 0.15 0.09 -0.06 -0.27 10 11 12 A A A Frequencies -- 445.6613 468.6222 558.3028 Red. masses -- 3.0390 3.5944 4.0356 Frc consts -- 0.3556 0.4651 0.7411 IR Inten -- 9.9366 0.2459 5.8613 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.13 0.14 0.10 0.14 -0.03 -0.09 0.10 2 6 0.04 -0.03 -0.02 0.08 0.01 -0.14 -0.09 -0.15 -0.06 3 6 0.06 -0.01 0.26 0.10 -0.02 0.02 -0.15 0.01 0.09 4 6 0.02 -0.02 0.06 -0.05 -0.03 0.22 0.08 0.04 -0.07 5 6 0.03 0.03 -0.15 -0.01 0.08 0.04 0.13 0.05 0.07 6 6 0.08 0.04 0.16 -0.01 0.07 -0.14 0.19 -0.07 -0.11 7 1 -0.17 0.21 -0.05 0.11 -0.06 0.00 -0.20 0.34 0.05 8 1 0.00 0.02 -0.42 0.19 0.10 0.43 -0.11 0.07 0.28 9 1 -0.01 -0.04 -0.21 -0.03 -0.02 -0.43 -0.04 -0.15 -0.26 10 6 0.02 0.00 0.01 0.09 -0.06 -0.01 -0.12 0.15 0.10 11 6 -0.06 0.04 -0.02 -0.13 -0.03 -0.01 0.03 0.11 -0.06 12 1 0.01 0.01 -0.49 0.05 0.08 -0.04 0.08 0.04 0.24 13 1 0.11 0.05 0.42 -0.08 -0.02 -0.45 0.18 -0.02 -0.30 14 1 -0.07 0.02 0.05 -0.03 0.00 -0.08 0.02 0.04 0.22 15 16 -0.04 -0.01 -0.03 -0.01 0.00 0.02 0.02 0.01 0.01 16 8 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.02 0.02 0.00 17 8 -0.10 -0.04 -0.03 -0.11 -0.07 -0.08 -0.08 -0.13 -0.07 18 1 -0.08 0.11 -0.03 -0.27 -0.15 -0.07 0.05 0.36 -0.05 19 1 0.11 -0.07 -0.21 0.07 -0.07 -0.02 -0.07 0.09 -0.07 13 14 15 A A A Frequencies -- 578.4886 643.4168 692.1996 Red. masses -- 5.4956 7.7085 4.5211 Frc consts -- 1.0836 1.8802 1.2763 IR Inten -- 5.6326 72.2123 23.6599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 0.08 -0.05 -0.03 -0.03 -0.09 -0.08 -0.03 2 6 -0.08 0.25 -0.06 0.00 0.06 0.05 -0.06 -0.02 0.08 3 6 0.14 0.02 0.13 0.00 0.02 -0.10 -0.08 0.01 -0.21 4 6 0.18 0.03 0.01 0.05 0.04 0.16 0.06 0.06 0.28 5 6 0.05 -0.28 0.05 0.00 -0.03 -0.05 0.05 0.04 -0.06 6 6 -0.17 -0.06 -0.01 0.00 -0.03 0.05 0.14 -0.04 0.05 7 1 0.04 0.10 -0.06 0.12 -0.20 -0.01 0.14 -0.22 -0.03 8 1 -0.11 -0.15 0.10 -0.04 -0.07 -0.17 -0.16 0.01 -0.18 9 1 -0.11 0.22 -0.33 0.05 0.07 0.15 0.03 0.00 0.30 10 6 0.09 -0.11 -0.04 -0.02 -0.01 -0.08 -0.08 -0.10 -0.11 11 6 0.09 0.19 -0.11 0.13 -0.11 0.06 -0.06 0.14 -0.04 12 1 0.01 -0.27 0.00 -0.06 -0.05 -0.32 -0.07 0.00 -0.50 13 1 -0.09 0.15 -0.20 0.01 0.01 0.08 0.16 0.02 0.03 14 1 0.09 0.17 -0.03 0.46 -0.12 0.31 0.07 0.20 -0.21 15 16 0.02 0.00 0.02 -0.09 0.25 0.01 0.10 -0.03 0.07 16 8 -0.01 -0.01 -0.01 -0.07 0.02 0.05 0.01 0.00 -0.03 17 8 -0.09 -0.02 -0.01 0.13 -0.44 -0.12 -0.12 0.06 -0.03 18 1 0.15 0.26 -0.07 0.00 -0.09 0.00 -0.21 -0.08 -0.10 19 1 0.11 -0.16 -0.24 0.03 0.09 0.17 -0.25 -0.04 0.05 16 17 18 A A A Frequencies -- 742.8519 798.4121 831.0025 Red. masses -- 4.8004 1.2224 5.2343 Frc consts -- 1.5607 0.4591 2.1297 IR Inten -- 26.7491 49.9896 8.1603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.03 0.02 0.01 0.06 -0.22 -0.17 0.06 2 6 -0.01 0.04 0.01 0.00 -0.01 0.05 -0.05 0.27 0.01 3 6 0.01 -0.03 -0.14 -0.01 0.00 -0.02 0.10 0.08 0.06 4 6 0.07 -0.06 0.14 0.00 -0.01 -0.04 -0.07 -0.02 -0.08 5 6 0.08 -0.12 -0.03 0.00 0.00 0.05 0.06 0.15 -0.03 6 6 -0.01 0.01 0.01 -0.01 0.01 0.06 0.27 -0.12 -0.04 7 1 0.25 0.05 0.16 0.04 -0.15 0.00 0.09 -0.19 -0.03 8 1 -0.02 0.01 0.08 -0.06 -0.03 -0.54 -0.23 -0.13 -0.05 9 1 0.01 0.06 0.35 -0.06 -0.04 -0.40 0.12 0.25 -0.28 10 6 0.20 0.37 0.16 0.01 0.05 -0.03 0.11 0.00 -0.05 11 6 -0.02 0.00 0.01 0.01 -0.01 -0.02 -0.14 -0.19 0.09 12 1 0.14 -0.11 -0.14 -0.03 -0.02 -0.34 -0.02 0.14 0.22 13 1 0.07 0.15 0.11 -0.08 -0.04 -0.55 0.31 0.02 -0.02 14 1 -0.02 0.02 -0.08 -0.07 -0.05 0.08 -0.21 -0.18 0.04 15 16 -0.09 -0.10 -0.06 0.00 -0.01 0.01 -0.01 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 17 8 -0.06 -0.01 -0.02 0.01 0.01 0.01 0.01 0.03 -0.01 18 1 -0.13 -0.08 -0.04 0.05 0.10 0.01 -0.20 -0.20 0.05 19 1 0.20 0.39 0.39 -0.01 0.11 0.18 0.07 0.05 0.12 19 20 21 A A A Frequencies -- 862.7604 881.2861 902.3519 Red. masses -- 1.7943 2.9494 1.4699 Frc consts -- 0.7869 1.3497 0.7052 IR Inten -- 82.8290 5.0257 11.7052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.02 -0.09 -0.02 0.02 -0.03 -0.02 -0.06 2 6 -0.01 0.01 -0.03 -0.06 -0.14 0.06 -0.03 -0.01 -0.09 3 6 0.00 -0.03 -0.08 0.01 -0.10 0.04 0.02 0.00 0.07 4 6 -0.02 0.03 -0.01 -0.06 0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 0.07 0.03 -0.08 0.16 -0.04 -0.02 0.05 0.10 6 6 0.03 -0.02 0.05 -0.02 -0.01 -0.03 0.01 0.00 0.04 7 1 0.21 0.51 0.11 0.24 -0.27 -0.02 -0.08 -0.19 -0.05 8 1 -0.05 -0.03 -0.15 -0.18 0.09 -0.04 0.01 0.03 0.41 9 1 0.01 0.02 0.19 -0.23 -0.17 -0.21 0.06 0.03 0.54 10 6 0.05 -0.09 0.17 0.22 -0.02 -0.06 0.04 0.01 -0.06 11 6 0.01 0.02 0.02 0.08 0.15 -0.02 0.03 -0.02 -0.04 12 1 -0.11 0.04 -0.25 -0.18 0.15 0.27 -0.11 0.01 -0.53 13 1 -0.03 -0.07 -0.35 -0.03 -0.07 0.20 -0.04 -0.05 -0.24 14 1 0.08 0.05 -0.07 0.30 0.19 -0.10 -0.09 -0.07 0.13 15 16 -0.03 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 16 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 17 8 0.01 0.00 0.01 0.02 -0.02 0.01 0.01 0.01 0.01 18 1 0.03 -0.07 0.03 0.10 0.00 -0.01 0.09 0.18 0.00 19 1 0.07 -0.29 -0.49 0.42 0.06 0.17 0.11 0.07 0.13 22 23 24 A A A Frequencies -- 949.1322 971.6028 984.8604 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7915 6.7423 0.6979 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.05 -0.01 0.01 -0.09 -0.02 -0.02 -0.14 2 6 0.00 -0.02 -0.11 0.02 0.00 0.08 0.01 0.01 0.08 3 6 0.00 -0.01 0.05 0.00 -0.01 0.00 0.00 0.01 -0.02 4 6 -0.01 0.01 -0.04 -0.01 0.01 -0.11 0.01 0.00 0.05 5 6 0.02 -0.04 -0.08 0.05 -0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 -0.01 0.00 0.01 0.01 0.15 7 1 -0.17 -0.11 -0.05 -0.01 0.00 0.00 0.07 0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 0.05 0.43 0.07 0.03 0.55 9 1 0.03 0.02 0.47 -0.07 -0.03 -0.35 -0.02 -0.02 -0.28 10 6 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 0.01 11 6 -0.05 0.06 0.07 -0.08 0.08 0.10 0.03 -0.02 -0.03 12 1 0.08 -0.01 0.37 -0.01 -0.06 -0.40 0.04 0.03 0.40 13 1 -0.03 0.02 -0.46 0.04 0.07 -0.03 -0.08 -0.06 -0.57 14 1 0.20 0.16 -0.24 0.24 0.21 -0.33 -0.07 -0.06 0.10 15 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 17 8 0.01 -0.02 -0.02 0.02 -0.03 -0.02 -0.01 0.01 0.01 18 1 -0.13 -0.33 0.02 -0.13 -0.46 0.05 0.03 0.14 -0.02 19 1 0.08 0.05 0.08 -0.01 0.01 0.02 -0.04 -0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1764 1068.0111 1084.6827 Red. masses -- 1.8437 6.4789 2.4126 Frc consts -- 1.1935 4.3542 1.6724 IR Inten -- 78.8739 151.2176 78.7087 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.01 0.03 -0.11 0.01 -0.02 0.03 0.00 2 6 -0.08 -0.04 -0.01 -0.11 -0.03 0.02 0.03 -0.05 -0.01 3 6 0.05 0.08 0.06 0.08 0.10 -0.02 -0.02 0.00 0.06 4 6 0.04 -0.06 -0.01 0.07 -0.11 0.02 -0.02 0.06 -0.04 5 6 -0.06 -0.02 0.00 -0.12 0.01 0.01 0.04 -0.01 0.01 6 6 0.02 0.07 -0.01 0.03 0.11 -0.01 -0.03 -0.03 0.01 7 1 0.65 -0.06 0.12 0.10 0.11 0.03 0.59 -0.06 0.11 8 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 9 1 0.09 -0.02 0.08 0.21 0.00 -0.05 -0.12 -0.05 0.07 10 6 0.01 0.02 -0.03 0.04 0.01 0.03 0.03 0.01 -0.03 11 6 -0.06 0.04 -0.02 -0.03 0.06 -0.01 0.16 -0.10 0.13 12 1 0.15 0.01 0.02 0.24 0.06 0.00 -0.08 -0.03 -0.01 13 1 -0.03 -0.05 0.00 -0.11 -0.21 0.03 0.03 0.11 -0.02 14 1 -0.10 0.04 -0.15 -0.36 0.05 -0.34 0.33 -0.05 0.23 15 16 -0.05 0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 16 8 0.08 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 17 8 0.04 -0.03 0.02 0.04 -0.04 0.01 -0.13 0.08 -0.09 18 1 0.09 -0.09 0.04 0.29 -0.03 0.12 -0.21 -0.01 -0.04 19 1 -0.60 -0.03 -0.04 -0.20 -0.03 -0.10 -0.52 -0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0229 1131.4121 1150.4727 Red. masses -- 2.5071 1.3016 1.4232 Frc consts -- 1.8005 0.9817 1.1099 IR Inten -- 7.1291 20.6197 8.3916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.01 -0.01 -0.03 0.00 0.08 0.06 -0.01 2 6 0.08 0.03 -0.03 -0.01 -0.01 0.00 -0.06 0.04 0.01 3 6 -0.02 -0.11 0.05 0.01 0.01 0.00 0.02 0.03 -0.01 4 6 -0.07 0.07 0.02 -0.01 -0.02 -0.02 0.03 0.01 -0.01 5 6 0.09 0.00 -0.02 -0.01 0.00 0.00 -0.05 -0.08 0.01 6 6 0.02 -0.12 0.01 -0.01 0.02 0.00 0.09 -0.03 -0.01 7 1 0.50 0.02 0.11 0.04 0.03 0.01 -0.12 -0.02 -0.03 8 1 0.15 -0.12 0.00 -0.03 0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 0.11 0.13 0.00 -0.02 -0.40 0.00 0.04 10 6 -0.04 0.03 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 11 6 -0.12 0.04 -0.12 -0.03 0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 0.07 0.18 0.02 -0.03 -0.46 -0.13 0.06 13 1 0.12 0.14 -0.02 0.01 0.05 -0.01 -0.08 -0.41 0.03 14 1 -0.21 -0.02 -0.04 0.48 -0.01 0.34 0.07 -0.02 0.08 15 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 17 8 0.10 -0.04 0.09 0.04 0.01 0.09 -0.01 0.01 0.00 18 1 0.09 0.10 -0.01 -0.68 0.01 -0.34 -0.15 -0.03 -0.07 19 1 -0.33 0.01 0.03 0.00 -0.01 -0.01 0.03 -0.01 -0.03 31 32 33 A A A Frequencies -- 1156.8423 1199.9417 1236.7646 Red. masses -- 1.4210 1.1320 1.2292 Frc consts -- 1.1205 0.9604 1.1077 IR Inten -- 9.1080 54.9028 25.8732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 2 6 0.03 -0.09 0.00 -0.01 0.01 -0.01 -0.04 -0.01 0.01 3 6 -0.02 0.07 -0.01 -0.02 0.00 0.02 0.06 0.02 -0.02 4 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 -0.01 7 1 -0.02 -0.08 -0.01 0.37 0.57 0.02 -0.26 0.33 -0.09 8 1 -0.29 0.37 0.01 -0.04 0.08 0.00 0.20 -0.28 -0.01 9 1 0.40 -0.04 -0.05 0.20 0.03 0.00 -0.37 -0.05 0.04 10 6 0.05 -0.03 0.00 -0.06 -0.06 -0.04 0.03 -0.02 -0.01 11 6 -0.04 -0.05 -0.01 0.00 -0.01 0.01 0.03 0.01 0.01 12 1 -0.32 -0.10 0.05 -0.05 -0.01 0.01 -0.30 -0.02 0.04 13 1 0.23 0.59 -0.07 -0.03 -0.08 0.01 0.22 0.50 -0.06 14 1 -0.15 -0.07 0.03 0.01 0.01 -0.03 0.03 0.01 -0.02 15 16 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.03 0.00 0.02 0.00 0.02 0.01 -0.06 0.00 -0.03 19 1 0.14 -0.05 -0.10 0.34 0.19 0.56 -0.26 0.07 0.26 34 35 36 A A A Frequencies -- 1245.9210 1265.1607 1268.6016 Red. masses -- 1.2917 1.2161 1.1289 Frc consts -- 1.1814 1.1469 1.0704 IR Inten -- 29.8520 18.3036 26.1788 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.04 -0.02 0.00 -0.02 0.01 0.00 2 6 -0.08 -0.01 0.01 -0.02 0.02 0.00 0.01 -0.02 0.00 3 6 -0.06 0.05 0.02 0.01 0.02 0.00 -0.01 0.01 0.00 4 6 0.08 0.02 -0.02 -0.03 -0.02 0.02 0.01 0.02 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 0.03 0.01 0.00 6 6 0.01 0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 7 1 0.31 -0.26 0.09 0.18 -0.11 0.06 -0.10 0.13 -0.04 8 1 0.34 -0.42 -0.01 0.05 -0.03 0.00 -0.02 0.00 0.00 9 1 -0.07 -0.01 0.01 -0.17 0.00 0.03 -0.01 -0.02 0.00 10 6 -0.02 0.00 0.00 -0.05 0.01 0.01 0.04 -0.02 -0.01 11 6 0.01 -0.01 0.02 -0.05 0.01 -0.04 0.04 0.06 -0.03 12 1 -0.29 -0.04 0.04 0.13 -0.01 0.00 0.04 0.02 0.00 13 1 0.00 0.00 0.00 0.12 0.20 -0.02 -0.07 -0.12 0.02 14 1 -0.27 -0.05 -0.05 0.40 -0.03 0.47 -0.45 -0.17 0.48 15 16 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.03 -0.02 0.00 0.00 0.00 18 1 -0.27 -0.11 -0.10 0.50 -0.27 0.21 -0.06 -0.67 -0.03 19 1 0.45 -0.04 -0.21 0.28 -0.01 -0.09 -0.14 0.01 0.10 37 38 39 A A A Frequencies -- 1272.8545 1294.1157 1354.0907 Red. masses -- 1.8491 1.5693 4.1435 Frc consts -- 1.7651 1.5485 4.4762 IR Inten -- 24.4706 39.5652 5.3348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 0.01 0.14 -0.09 -0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 -0.04 4 6 -0.05 -0.16 0.01 0.09 0.03 0.00 0.20 0.03 -0.02 5 6 -0.02 0.04 0.00 0.06 0.01 -0.01 0.08 0.15 -0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 0.01 7 1 0.05 -0.14 0.04 -0.19 0.09 -0.07 0.05 -0.03 0.05 8 1 -0.01 0.04 0.00 0.21 -0.28 -0.01 -0.34 0.17 0.03 9 1 0.65 0.12 -0.09 0.34 0.01 -0.04 -0.44 -0.15 0.07 10 6 -0.09 0.06 0.01 0.10 -0.02 -0.01 -0.20 0.07 0.03 11 6 0.09 0.09 0.00 -0.12 -0.05 -0.02 -0.09 -0.06 0.02 12 1 -0.63 -0.05 0.08 -0.39 -0.04 0.05 -0.47 0.08 0.05 13 1 0.05 0.08 -0.01 -0.17 -0.33 0.04 -0.23 -0.09 0.03 14 1 0.03 0.03 0.08 0.40 0.02 0.16 0.07 -0.03 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 0.01 -0.01 18 1 -0.01 -0.15 -0.03 0.27 0.01 0.13 -0.01 -0.09 0.03 19 1 -0.07 0.00 -0.10 -0.30 -0.01 0.08 0.16 0.05 -0.03 40 41 42 A A A Frequencies -- 1490.1836 1532.3034 1638.7790 Red. masses -- 4.9343 5.0433 10.4080 Frc consts -- 6.4558 6.9768 16.4687 IR Inten -- 14.7236 38.8754 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 -0.02 0.01 0.19 -0.01 -0.06 0.33 -0.01 2 6 -0.04 0.18 -0.01 -0.21 -0.07 0.03 -0.13 -0.19 0.03 3 6 -0.23 -0.11 0.04 0.25 -0.20 -0.03 0.13 0.47 -0.05 4 6 0.26 -0.04 -0.03 0.16 0.23 -0.03 0.04 -0.38 0.02 5 6 -0.03 0.18 -0.01 -0.21 0.02 0.02 0.15 0.21 -0.03 6 6 -0.19 -0.17 0.03 0.06 -0.18 0.01 -0.16 -0.45 0.05 7 1 0.01 -0.04 0.00 -0.08 0.01 -0.02 0.03 0.04 0.01 8 1 -0.23 0.47 0.00 0.20 -0.13 -0.02 0.11 -0.02 -0.01 9 1 -0.04 0.15 0.00 0.49 0.01 -0.06 0.03 -0.08 0.00 10 6 0.08 0.00 -0.01 -0.09 0.06 0.01 -0.01 -0.03 0.01 11 6 -0.07 -0.02 0.01 -0.04 -0.06 0.02 0.00 0.03 0.00 12 1 0.04 0.16 -0.01 0.46 0.10 -0.06 -0.10 0.09 0.00 13 1 0.13 0.52 -0.05 0.16 0.15 -0.03 0.06 0.12 -0.02 14 1 0.07 0.01 0.04 -0.15 -0.05 0.03 0.17 0.03 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.02 -0.08 0.00 -0.08 -0.06 -0.03 0.04 0.00 0.02 19 1 -0.12 -0.01 0.00 -0.13 0.03 0.03 0.23 0.01 -0.04 43 44 45 A A A Frequencies -- 1649.9174 2653.0208 2655.3644 Red. masses -- 10.9564 1.0843 1.0856 Frc consts -- 17.5728 4.4964 4.5100 IR Inten -- 16.7915 66.6386 88.8196 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.02 -0.03 -0.16 0.08 0.71 -0.07 0.03 0.32 8 1 -0.01 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 0.01 0.01 0.04 -0.07 0.00 0.02 -0.03 11 6 0.03 0.00 -0.01 -0.01 0.02 0.03 0.03 -0.04 -0.06 12 1 -0.13 -0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 -0.02 -0.01 0.04 -0.23 -0.04 -0.09 0.52 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.07 0.02 0.13 0.01 -0.31 -0.28 -0.01 0.68 19 1 0.00 0.00 0.02 0.04 -0.51 0.15 0.02 -0.23 0.07 46 47 48 A A A Frequencies -- 2719.9798 2734.3129 2747.4189 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6265 4.7569 IR Inten -- 60.4824 89.7815 13.9679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 -0.01 0.00 0.04 -0.12 0.03 0.57 -0.01 0.00 0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 0.08 9 1 0.00 0.00 0.00 0.01 -0.12 0.01 -0.04 0.34 -0.02 10 6 0.00 0.00 0.00 0.01 -0.06 -0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 -0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 -0.04 14 1 -0.15 0.76 0.19 0.01 -0.05 -0.01 -0.01 0.03 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.22 -0.03 -0.54 -0.02 0.00 0.04 0.01 0.00 -0.02 19 1 0.00 0.06 -0.02 -0.04 0.74 -0.27 0.00 0.05 -0.02 49 50 51 A A A Frequencies -- 2752.0909 2757.7805 2766.7482 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7807 213.2872 135.8455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.01 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.00 0.04 8 1 0.48 0.36 -0.09 0.15 0.11 -0.03 0.41 0.31 -0.07 9 1 0.04 -0.32 0.02 -0.08 0.71 -0.04 -0.06 0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.70 -0.03 -0.04 0.31 -0.01 0.04 -0.35 0.01 13 1 0.15 -0.07 -0.01 -0.53 0.23 0.05 0.54 -0.23 -0.05 14 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 744.078412620.957053181.19018 X 0.99998 0.00026 -0.00617 Y -0.00032 0.99996 -0.00941 Z 0.00617 0.00941 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42547 0.68858 0.56732 Zero-point vibrational energy 356047.5 (Joules/Mol) 85.09739 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.32 166.45 211.67 340.55 389.65 (Kelvin) 426.62 490.79 505.57 620.29 641.21 674.24 803.27 832.32 925.73 995.92 1068.80 1148.74 1195.63 1241.32 1267.97 1298.28 1365.59 1397.92 1416.99 1508.09 1536.63 1560.61 1588.44 1627.85 1655.27 1664.44 1726.45 1779.43 1792.60 1820.28 1825.23 1831.35 1861.94 1948.23 2144.04 2204.64 2357.83 2373.86 3817.10 3820.47 3913.44 3934.06 3952.92 3959.64 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.339 Vibration 1 0.595 1.979 4.978 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644755D-46 -46.190605 -106.357799 Total V=0 0.153511D+17 16.186139 37.269962 Vib (Bot) 0.844695D-60 -60.073300 -138.323885 Vib (Bot) 1 0.448606D+01 0.651865 1.500975 Vib (Bot) 2 0.176814D+01 0.247516 0.569927 Vib (Bot) 3 0.137939D+01 0.139687 0.321640 Vib (Bot) 4 0.829659D+00 -0.081100 -0.186741 Vib (Bot) 5 0.713321D+00 -0.146715 -0.337823 Vib (Bot) 6 0.642615D+00 -0.192049 -0.442210 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524588D+00 -0.280182 -0.645142 Vib (Bot) 9 0.403798D+00 -0.393836 -0.906841 Vib (Bot) 10 0.386144D+00 -0.413250 -0.951544 Vib (Bot) 11 0.360354D+00 -0.443271 -1.020668 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263813D+00 -0.578704 -1.332515 Vib (V=0) 0.201115D+03 2.303444 5.303876 Vib (V=0) 1 0.501384D+01 0.700171 1.612202 Vib (V=0) 2 0.233747D+01 0.368747 0.849071 Vib (V=0) 3 0.196721D+01 0.293851 0.676618 Vib (V=0) 4 0.146868D+01 0.166926 0.384361 Vib (V=0) 5 0.137111D+01 0.137071 0.315618 Vib (V=0) 6 0.131422D+01 0.118668 0.273243 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088030 0.202697 Vib (V=0) 9 0.114269D+01 0.057929 0.133387 Vib (V=0) 10 0.113175D+01 0.053750 0.123765 Vib (V=0) 11 0.111632D+01 0.047790 0.110041 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891622D+06 5.950181 13.700797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000983 0.000001355 -0.000001307 2 6 -0.000004803 -0.000001986 -0.000002969 3 6 0.000009237 -0.000003060 0.000008955 4 6 0.000011697 0.000005320 0.000003902 5 6 -0.000001936 -0.000001569 -0.000002168 6 6 -0.000001149 -0.000001358 0.000001557 7 1 0.000006029 -0.000000628 0.000000551 8 1 0.000000900 0.000000189 0.000000092 9 1 -0.000000639 -0.000000561 0.000000229 10 6 -0.000020504 0.000008006 -0.000011505 11 6 -0.000014232 -0.000005507 -0.000005776 12 1 -0.000000136 -0.000000473 -0.000000318 13 1 0.000000696 0.000000219 0.000000227 14 1 0.000004186 0.000000749 -0.000000973 15 16 -0.000001631 0.000009389 -0.000003732 16 8 0.000002756 -0.000000640 0.000001354 17 8 0.000002757 -0.000009497 0.000011870 18 1 0.000004252 0.000004849 -0.000002159 19 1 0.000003504 -0.000004800 0.000002170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020504 RMS 0.000005609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009605 RMS 0.000002396 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07069 0.08311 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11839 Eigenvalues --- 0.14165 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19371 0.21233 0.24580 0.25088 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38439 0.40295 Eigenvalues --- 0.48162 0.49195 0.52695 0.53117 0.53611 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 71.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015534 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00000 0.00000 -0.00001 -0.00001 2.63724 R2 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65588 0.00001 0.00000 0.00002 0.00002 2.65590 R5 2.05671 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66177 0.00000 0.00000 0.00000 0.00000 2.66178 R7 2.80363 -0.00001 0.00000 -0.00004 -0.00004 2.80359 R8 2.64717 0.00000 0.00000 0.00002 0.00002 2.64719 R9 2.83891 0.00000 0.00000 -0.00003 -0.00003 2.83888 R10 2.63826 0.00000 0.00000 -0.00001 -0.00001 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10310 0.00001 0.00000 0.00004 0.00004 2.10314 R14 3.47985 0.00000 0.00000 0.00000 0.00000 3.47985 R15 2.08983 0.00000 0.00000 0.00002 0.00002 2.08984 R16 2.09526 0.00000 0.00000 0.00000 0.00000 2.09525 R17 2.70753 0.00001 0.00000 0.00003 0.00003 2.70755 R18 2.09199 0.00000 0.00000 0.00002 0.00002 2.09201 R19 2.76837 0.00000 0.00000 0.00001 0.00001 2.76838 R20 3.17322 -0.00001 0.00000 -0.00008 -0.00008 3.17314 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A3 2.09279 0.00000 0.00000 0.00001 0.00001 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08988 0.00000 0.00000 -0.00001 -0.00001 2.08987 A6 2.09369 0.00000 0.00000 -0.00001 -0.00001 2.09368 A7 2.08226 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A9 2.10390 0.00000 0.00000 0.00001 0.00001 2.10391 A10 2.09512 0.00000 0.00000 -0.00001 -0.00001 2.09510 A11 2.08052 0.00000 0.00000 0.00005 0.00005 2.08057 A12 2.10688 0.00000 0.00000 -0.00004 -0.00004 2.10684 A13 2.09842 0.00000 0.00000 0.00002 0.00002 2.09843 A14 2.09335 0.00000 0.00000 -0.00001 -0.00001 2.09334 A15 2.09142 0.00000 0.00000 -0.00001 -0.00001 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.91817 0.00000 0.00000 -0.00001 -0.00001 1.91816 A20 1.98109 0.00000 0.00000 0.00008 0.00008 1.98117 A21 1.96182 0.00000 0.00000 0.00002 0.00002 1.96184 A22 1.89517 0.00000 0.00000 -0.00006 -0.00006 1.89511 A23 1.82836 0.00000 0.00000 -0.00006 -0.00006 1.82830 A24 1.87178 0.00000 0.00000 0.00002 0.00002 1.87180 A25 1.97785 0.00000 0.00000 0.00002 0.00002 1.97787 A26 1.90104 0.00000 0.00000 0.00001 0.00001 1.90105 A27 1.96472 0.00000 0.00000 0.00004 0.00004 1.96476 A28 1.79465 0.00000 0.00000 0.00001 0.00001 1.79466 A29 1.90231 0.00000 0.00000 -0.00007 -0.00007 1.90223 A30 1.91531 0.00000 0.00000 -0.00001 -0.00001 1.91530 A31 1.80190 0.00000 0.00000 -0.00002 -0.00002 1.80188 A32 1.77648 0.00000 0.00000 -0.00002 -0.00002 1.77646 A33 1.91199 0.00000 0.00000 0.00006 0.00006 1.91205 A34 2.08411 0.00000 0.00000 0.00003 0.00003 2.08414 D1 -0.00434 0.00000 0.00000 -0.00002 -0.00002 -0.00436 D2 -3.13722 0.00000 0.00000 -0.00001 -0.00001 -3.13724 D3 3.13577 0.00000 0.00000 -0.00003 -0.00003 3.13574 D4 0.00288 0.00000 0.00000 -0.00002 -0.00002 0.00286 D5 -0.01086 0.00000 0.00000 -0.00002 -0.00002 -0.01087 D6 3.13667 0.00000 0.00000 -0.00002 -0.00002 3.13665 D7 3.13222 0.00000 0.00000 -0.00001 -0.00001 3.13221 D8 -0.00344 0.00000 0.00000 -0.00001 -0.00001 -0.00345 D9 0.01694 0.00000 0.00000 0.00005 0.00005 0.01700 D10 -3.09362 0.00000 0.00000 0.00005 0.00005 -3.09356 D11 -3.13338 0.00000 0.00000 0.00005 0.00005 -3.13333 D12 0.03925 0.00000 0.00000 0.00005 0.00005 0.03930 D13 -0.01450 0.00000 0.00000 -0.00006 -0.00006 -0.01456 D14 3.08820 0.00000 0.00000 -0.00015 -0.00015 3.08805 D15 3.09593 0.00000 0.00000 -0.00006 -0.00006 3.09587 D16 -0.08456 0.00000 0.00000 -0.00015 -0.00015 -0.08470 D17 1.69227 0.00000 0.00000 -0.00009 -0.00009 1.69218 D18 -2.46490 0.00000 0.00000 -0.00012 -0.00012 -2.46502 D19 -0.33667 0.00000 0.00000 -0.00002 -0.00002 -0.33669 D20 -1.41790 0.00000 0.00000 -0.00009 -0.00009 -1.41800 D21 0.70811 0.00000 0.00000 -0.00012 -0.00012 0.70799 D22 2.83634 0.00000 0.00000 -0.00002 -0.00002 2.83632 D23 -0.00053 0.00000 0.00000 0.00003 0.00003 -0.00051 D24 3.13884 0.00000 0.00000 0.00002 0.00002 3.13886 D25 -3.10264 0.00000 0.00000 0.00012 0.00012 -3.10252 D26 0.03673 0.00000 0.00000 0.00011 0.00011 0.03685 D27 -2.82618 0.00000 0.00000 0.00022 0.00022 -2.82597 D28 -0.84022 0.00000 0.00000 0.00025 0.00025 -0.83997 D29 1.28816 0.00000 0.00000 0.00026 0.00026 1.28842 D30 0.27625 0.00000 0.00000 0.00012 0.00012 0.27637 D31 2.26221 0.00000 0.00000 0.00015 0.00015 2.26237 D32 -1.89260 0.00000 0.00000 0.00017 0.00017 -1.89243 D33 0.01327 0.00000 0.00000 0.00001 0.00001 0.01328 D34 -3.13425 0.00000 0.00000 0.00002 0.00002 -3.13424 D35 -3.12611 0.00000 0.00000 0.00002 0.00002 -3.12609 D36 0.00955 0.00000 0.00000 0.00002 0.00002 0.00957 D37 -2.39876 0.00000 0.00000 0.00026 0.00026 -2.39850 D38 -0.41618 0.00000 0.00000 0.00030 0.00030 -0.41587 D39 -0.25998 0.00000 0.00000 0.00025 0.00025 -0.25973 D40 1.72260 0.00000 0.00000 0.00030 0.00030 1.72290 D41 1.70685 0.00000 0.00000 0.00016 0.00016 1.70701 D42 -2.59375 0.00000 0.00000 0.00021 0.00021 -2.59354 D43 1.10365 0.00000 0.00000 0.00004 0.00004 1.10369 D44 -3.07671 0.00000 0.00000 0.00008 0.00008 -3.07664 D45 -1.05440 0.00000 0.00000 -0.00001 -0.00001 -1.05440 D46 -0.46539 0.00000 0.00000 -0.00028 -0.00028 -0.46567 D47 1.43365 0.00000 0.00000 -0.00029 -0.00029 1.43336 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-3.857919D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2153 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8764 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9082 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2976 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7411 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9594 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.305 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1262 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5447 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0413 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2052 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7154 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2304 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.94 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8295 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9004 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0507 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.048 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9033 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5084 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4041 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5852 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7572 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.245 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3226 -DE/DX = 0.0 ! ! A26 A(4,11,17) 108.9217 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5702 -DE/DX = 0.0 ! ! A28 A(14,11,17) 102.8258 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9942 -DE/DX = 0.0 ! ! A30 A(17,11,18) 109.7395 -DE/DX = 0.0 ! ! A31 A(10,15,16) 103.2413 -DE/DX = 0.0 ! ! A32 A(10,15,17) 101.7848 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.549 -DE/DX = 0.0 ! ! A34 A(11,17,15) 119.4104 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2489 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7497 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6661 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1653 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.622 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7179 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.463 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1971 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9708 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2511 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5294 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2486 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8307 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.941 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3836 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8447 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9597 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2285 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2899 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.24 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.5719 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5104 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0306 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8423 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7682 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1048 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9284 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -48.141 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.806 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8279 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 129.6153 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4378 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7604 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5795 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1127 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5474 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -137.4389 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -23.8452 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -14.8957 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 98.6979 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) 97.7955 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -148.6109 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) 63.2347 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) -176.2826 -DE/DX = 0.0 ! ! D45 D(18,11,17,15) -60.4124 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) -26.6647 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 15:05:59 2017.