Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8584. 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 29-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.ch k Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.02452 -1.06577 1.30558 C -0.78445 -1.48471 -0.92677 C -0.46391 -1.99098 0.46404 H 0.33275 -1.2512 2.32715 H -0.61627 -3.03564 0.68918 H -1.14421 -2.26123 -1.63116 O 1.11536 -0.8965 -0.71526 S 2.1176 0.31891 -0.10184 O 2.04658 1.57711 -0.83086 C -0.02998 0.34156 0.96809 H 0.3589 1.07715 1.69442 C -1.7014 -0.26989 -0.80791 C -2.83448 -0.1678 -1.50321 H -3.49751 0.68491 -1.43938 H -3.17983 -0.92146 -2.19704 C -1.1783 0.74148 0.14436 C -1.76976 1.90425 0.42918 H -1.36375 2.62791 1.1203 H -2.69748 2.22636 -0.02188 Add virtual bond connecting atoms O7 and C2 Dist= 3.78D+00. The following ModRedundant input section has been read: B 2 7 F B 8 10 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3427 estimate D2E/DX2 ! ! R2 R(1,4) 1.0831 estimate D2E/DX2 ! ! R3 R(1,10) 1.4483 estimate D2E/DX2 ! ! R4 R(2,3) 1.5144 estimate D2E/DX2 ! ! R5 R(2,6) 1.1084 estimate D2E/DX2 ! ! R6 R(2,7) 2.0 Frozen ! ! R7 R(2,12) 1.5267 estimate D2E/DX2 ! ! R8 R(3,5) 1.0795 estimate D2E/DX2 ! ! R9 R(7,8) 1.6906 estimate D2E/DX2 ! ! R10 R(8,9) 1.4559 estimate D2E/DX2 ! ! R11 R(8,10) 2.3995 Frozen ! ! R12 R(10,11) 1.1045 estimate D2E/DX2 ! ! R13 R(10,16) 1.4687 estimate D2E/DX2 ! ! R14 R(12,13) 1.3333 estimate D2E/DX2 ! ! R15 R(12,16) 1.4844 estimate D2E/DX2 ! ! R16 R(13,14) 1.082 estimate D2E/DX2 ! ! R17 R(13,15) 1.081 estimate D2E/DX2 ! ! R18 R(16,17) 1.3353 estimate D2E/DX2 ! ! R19 R(17,18) 1.0799 estimate D2E/DX2 ! ! R20 R(17,19) 1.0807 estimate D2E/DX2 ! ! A1 A(3,1,4) 125.221 estimate D2E/DX2 ! ! A2 A(3,1,10) 120.6549 estimate D2E/DX2 ! ! A3 A(4,1,10) 113.3839 estimate D2E/DX2 ! ! A4 A(3,2,6) 114.7163 estimate D2E/DX2 ! ! A5 A(3,2,7) 78.4711 estimate D2E/DX2 ! ! A6 A(3,2,12) 108.7626 estimate D2E/DX2 ! ! A7 A(6,2,7) 125.5603 estimate D2E/DX2 ! ! A8 A(6,2,12) 114.3304 estimate D2E/DX2 ! ! A9 A(7,2,12) 109.164 estimate D2E/DX2 ! ! A10 A(1,3,2) 114.9764 estimate D2E/DX2 ! ! A11 A(1,3,5) 125.98 estimate D2E/DX2 ! ! A12 A(2,3,5) 119.0252 estimate D2E/DX2 ! ! A13 A(2,7,8) 144.3861 estimate D2E/DX2 ! ! A14 A(7,8,9) 114.2491 estimate D2E/DX2 ! ! A15 A(1,10,11) 118.7303 estimate D2E/DX2 ! ! A16 A(1,10,16) 115.1331 estimate D2E/DX2 ! ! A17 A(11,10,16) 117.5659 estimate D2E/DX2 ! ! A18 A(2,12,13) 122.0559 estimate D2E/DX2 ! ! A19 A(2,12,16) 112.3618 estimate D2E/DX2 ! ! A20 A(13,12,16) 125.582 estimate D2E/DX2 ! ! A21 A(12,13,14) 123.3886 estimate D2E/DX2 ! ! A22 A(12,13,15) 123.5593 estimate D2E/DX2 ! ! A23 A(14,13,15) 113.0482 estimate D2E/DX2 ! ! A24 A(10,16,12) 116.7317 estimate D2E/DX2 ! ! A25 A(10,16,17) 117.6328 estimate D2E/DX2 ! ! A26 A(12,16,17) 125.0341 estimate D2E/DX2 ! ! A27 A(16,17,18) 123.6083 estimate D2E/DX2 ! ! A28 A(16,17,19) 123.4199 estimate D2E/DX2 ! ! A29 A(18,17,19) 112.9639 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -178.302 estimate D2E/DX2 ! ! D2 D(4,1,3,5) 0.1164 estimate D2E/DX2 ! ! D3 D(10,1,3,2) 12.2233 estimate D2E/DX2 ! ! D4 D(10,1,3,5) -169.3582 estimate D2E/DX2 ! ! D5 D(3,1,10,11) 178.5352 estimate D2E/DX2 ! ! D6 D(3,1,10,16) 31.3852 estimate D2E/DX2 ! ! D7 D(4,1,10,11) 7.8921 estimate D2E/DX2 ! ! D8 D(4,1,10,16) -139.258 estimate D2E/DX2 ! ! D9 D(6,2,3,1) 177.3782 estimate D2E/DX2 ! ! D10 D(6,2,3,5) -1.1582 estimate D2E/DX2 ! ! D11 D(7,2,3,1) 53.3567 estimate D2E/DX2 ! ! D12 D(7,2,3,5) -125.1797 estimate D2E/DX2 ! ! D13 D(12,2,3,1) -53.1749 estimate D2E/DX2 ! ! D14 D(12,2,3,5) 128.2887 estimate D2E/DX2 ! ! D15 D(3,2,7,8) -84.3776 estimate D2E/DX2 ! ! D16 D(6,2,7,8) 163.3664 estimate D2E/DX2 ! ! D17 D(12,2,7,8) 21.6822 estimate D2E/DX2 ! ! D18 D(3,2,12,13) -129.8002 estimate D2E/DX2 ! ! D19 D(3,2,12,16) 50.3831 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -0.1401 estimate D2E/DX2 ! ! D21 D(6,2,12,16) -179.9568 estimate D2E/DX2 ! ! D22 D(7,2,12,13) 146.2504 estimate D2E/DX2 ! ! D23 D(7,2,12,16) -33.5663 estimate D2E/DX2 ! ! D24 D(2,7,8,9) -70.2966 estimate D2E/DX2 ! ! D25 D(1,10,16,12) -31.3684 estimate D2E/DX2 ! ! D26 D(1,10,16,17) 140.1951 estimate D2E/DX2 ! ! D27 D(11,10,16,12) -178.9176 estimate D2E/DX2 ! ! D28 D(11,10,16,17) -7.3542 estimate D2E/DX2 ! ! D29 D(2,12,13,14) -179.6868 estimate D2E/DX2 ! ! D30 D(2,12,13,15) -0.4492 estimate D2E/DX2 ! ! D31 D(16,12,13,14) 0.1048 estimate D2E/DX2 ! ! D32 D(16,12,13,15) 179.3423 estimate D2E/DX2 ! ! D33 D(2,12,16,10) -9.8672 estimate D2E/DX2 ! ! D34 D(2,12,16,17) 179.2666 estimate D2E/DX2 ! ! D35 D(13,12,16,10) 170.3238 estimate D2E/DX2 ! ! D36 D(13,12,16,17) -0.5424 estimate D2E/DX2 ! ! D37 D(10,16,17,18) 9.767 estimate D2E/DX2 ! ! D38 D(10,16,17,19) -171.3242 estimate D2E/DX2 ! ! D39 D(12,16,17,18) -179.4415 estimate D2E/DX2 ! ! D40 D(12,16,17,19) -0.5328 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024520 -1.065768 1.305583 2 6 0 -0.784451 -1.484709 -0.926768 3 6 0 -0.463906 -1.990983 0.464045 4 1 0 0.332754 -1.251202 2.327154 5 1 0 -0.616269 -3.035644 0.689176 6 1 0 -1.144213 -2.261229 -1.631155 7 8 0 1.115360 -0.896504 -0.715265 8 16 0 2.117601 0.318913 -0.101836 9 8 0 2.046584 1.577113 -0.830863 10 6 0 -0.029982 0.341560 0.968093 11 1 0 0.358898 1.077145 1.694419 12 6 0 -1.701403 -0.269886 -0.807909 13 6 0 -2.834479 -0.167799 -1.503212 14 1 0 -3.497512 0.684913 -1.439383 15 1 0 -3.179835 -0.921458 -2.197035 16 6 0 -1.178296 0.741485 0.144357 17 6 0 -1.769765 1.904254 0.429185 18 1 0 -1.363750 2.627907 1.120296 19 1 0 -2.697481 2.226357 -0.021878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.411086 0.000000 3 C 1.342672 1.514405 0.000000 4 H 1.083052 3.448287 2.157109 0.000000 5 H 2.161245 2.246099 1.079451 2.601509 0.000000 6 H 3.379274 1.108410 2.219395 4.343938 2.502475 7 O 2.302696 2.000000 2.254493 3.161423 3.089808 8 S 2.877353 3.515035 3.509989 3.398666 4.399182 9 O 3.954487 4.171176 4.550896 4.572707 5.538848 10 C 1.448256 2.737697 2.425513 2.124975 3.439046 11 H 2.203425 3.839397 3.406500 2.412932 4.344710 12 C 2.842373 1.526671 2.472133 3.863858 3.326890 13 C 4.107256 2.503828 3.579625 5.086927 4.236928 14 H 4.796294 3.511514 4.470595 5.710191 5.164772 15 H 4.749426 2.769241 3.949874 5.737186 4.401348 16 C 2.461986 2.501672 2.842347 3.319439 3.857383 17 C 3.578905 3.780810 4.108449 4.240256 5.079443 18 H 3.950299 4.630299 4.751266 4.402513 5.728909 19 H 4.473201 4.272063 4.796971 5.176262 5.703130 6 7 8 9 10 6 H 0.000000 7 O 2.794101 0.000000 8 S 4.431183 1.690568 0.000000 9 O 5.055148 2.645623 1.455882 0.000000 10 C 3.843451 2.382919 2.399453 3.012468 0.000000 11 H 4.946062 3.205324 2.625736 3.078198 1.104474 12 C 2.225678 2.887106 3.928106 4.178438 2.514298 13 C 2.693663 4.093054 5.169511 5.227002 3.772532 14 H 3.775519 4.929889 5.783812 5.648302 4.235279 15 H 2.501792 4.543673 5.830198 5.951869 4.640563 16 C 3.488538 2.946661 3.331984 3.471193 1.468708 17 C 4.689090 4.180664 4.231655 4.032278 2.399849 18 H 5.614475 4.683667 4.352570 4.067133 2.651317 19 H 5.014064 4.977027 5.179744 4.856143 3.412923 11 12 13 14 15 11 H 0.000000 12 C 3.510125 0.000000 13 C 4.687471 1.333315 0.000000 14 H 4.984622 2.129885 1.082037 0.000000 15 H 5.626763 2.130722 1.081047 1.804268 0.000000 16 C 2.208693 1.484359 2.506835 2.808949 3.500522 17 C 2.610772 2.502391 3.026744 2.821958 4.107308 18 H 2.387884 3.497026 4.106313 3.857476 5.186602 19 H 3.688877 2.800222 2.818706 2.241745 3.856516 16 17 18 19 16 C 0.000000 17 C 1.335288 0.000000 18 H 2.132003 1.079887 0.000000 19 H 2.130822 1.080678 1.801289 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105437 -1.037899 1.453576 2 6 0 -0.999559 -1.349236 -0.666657 3 6 0 -0.594706 -1.890653 0.688475 4 1 0 0.499487 -1.260715 2.437486 5 1 0 -0.859448 -2.904494 0.947809 6 1 0 -1.537575 -2.071726 -1.312505 7 8 0 0.973623 -1.023050 -0.679132 8 16 0 2.192768 0.047098 -0.203225 9 8 0 2.209291 1.301449 -0.942090 10 6 0 0.202492 0.362981 1.099232 11 1 0 0.766161 1.041029 1.764358 12 6 0 -1.725820 -0.021176 -0.467846 13 6 0 -2.906216 0.231547 -1.033994 14 1 0 -3.437313 1.166319 -0.911752 15 1 0 -3.425788 -0.470215 -1.671362 16 6 0 -0.967454 0.912532 0.401864 17 6 0 -1.361506 2.145389 0.730166 18 1 0 -0.786550 2.809204 1.358602 19 1 0 -2.282592 2.588935 0.379837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5068842 0.8680494 0.7340230 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 342.7134888277 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) = 0.131939789436 A.U. after 26 cycles NFock= 25 Conv=0.43D-08 -V/T= 1.0039 ********************************************************************** 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 -- -1.14259 -1.08709 -1.00950 -0.98091 -0.95245 Alpha occ. eigenvalues -- -0.87765 -0.83727 -0.76655 -0.75163 -0.70522 Alpha occ. eigenvalues -- -0.62812 -0.60321 -0.59438 -0.56179 -0.53644 Alpha occ. eigenvalues -- -0.53023 -0.51214 -0.49692 -0.49175 -0.48581 Alpha occ. eigenvalues -- -0.47063 -0.44092 -0.43137 -0.41031 -0.39439 Alpha occ. eigenvalues -- -0.38064 -0.36613 -0.34290 -0.28560 Alpha virt. eigenvalues -- -0.04486 -0.03751 0.01579 0.02555 0.04823 Alpha virt. eigenvalues -- 0.06123 0.08469 0.13092 0.14209 0.15024 Alpha virt. eigenvalues -- 0.16524 0.17943 0.18818 0.19252 0.19950 Alpha virt. eigenvalues -- 0.20589 0.20795 0.21010 0.21213 0.21374 Alpha virt. eigenvalues -- 0.21515 0.22084 0.22453 0.22530 0.22882 Alpha virt. eigenvalues -- 0.23648 0.24814 0.25289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.981181 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.781766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.272115 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.874789 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.843375 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872467 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.708977 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.843609 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.601999 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.387878 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846216 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021164 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.337934 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832634 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844825 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.859363 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.407001 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838596 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 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.844111 Mulliken charges: 1 1 C 0.018819 2 C 0.218234 3 C -0.272115 4 H 0.125211 5 H 0.156625 6 H 0.127533 7 O -0.708977 8 S 1.156391 9 O -0.601999 10 C -0.387878 11 H 0.153784 12 C -0.021164 13 C -0.337934 14 H 0.167366 15 H 0.155175 16 C 0.140637 17 C -0.407001 18 H 0.161404 19 H 0.155889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.144030 2 C 0.345767 3 C -0.115490 7 O -0.708977 8 S 1.156391 9 O -0.601999 10 C -0.234094 12 C -0.021164 13 C -0.015393 16 C 0.140637 17 C -0.089708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3559 Y= -1.7126 Z= 2.6105 Tot= 3.1423 N-N= 3.427134888277D+02 E-N=-6.149838987091D+02 KE=-3.403005139135D+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 -0.003560404 0.063680305 0.042101081 2 6 -0.029254674 -0.008021836 0.088522097 3 6 -0.025847428 -0.012649184 -0.080618048 4 1 0.007429472 -0.008905014 0.001534627 5 1 0.008301766 -0.001130944 -0.002996754 6 1 0.025439833 0.012704044 -0.006097836 7 8 0.068919021 0.034712981 -0.014471857 8 16 -0.112848387 -0.050063401 -0.044296229 9 8 0.011121844 -0.010847636 0.009542107 10 6 0.016753149 -0.014744759 0.026267236 11 1 -0.006750312 -0.005583823 -0.004678208 12 6 0.041760603 -0.004839145 -0.009404330 13 6 -0.001523681 -0.002083787 -0.004310241 14 1 -0.000659235 -0.000813053 0.001776322 15 1 -0.000077783 0.000555575 -0.000348877 16 6 0.010027447 -0.004082118 0.003602935 17 6 -0.009765828 0.011492082 -0.005757822 18 1 -0.000792081 -0.000506802 0.000180674 19 1 0.001326678 0.001126515 -0.000546877 ------------------------------------------------------------------- Cartesian Forces: Max 0.112848387 RMS 0.029692351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109906881 RMS 0.020376051 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00281 0.00912 0.01354 0.01388 0.01421 Eigenvalues --- 0.01696 0.01785 0.02036 0.02368 0.02945 Eigenvalues --- 0.02946 0.02971 0.02971 0.03838 0.04018 Eigenvalues --- 0.08068 0.11535 0.13515 0.15778 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16481 Eigenvalues --- 0.18415 0.21526 0.22527 0.24675 0.25000 Eigenvalues --- 0.25000 0.28745 0.29445 0.32744 0.32769 Eigenvalues --- 0.33192 0.34838 0.35628 0.35749 0.35868 Eigenvalues --- 0.35913 0.36008 0.36061 0.36895 0.37132 Eigenvalues --- 0.54246 0.58274 0.58729 0.933601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09938462D-01 EMin= 2.80641270D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.13324855 RMS(Int)= 0.00912549 Iteration 2 RMS(Cart)= 0.01399653 RMS(Int)= 0.00187133 Iteration 3 RMS(Cart)= 0.00005363 RMS(Int)= 0.00187088 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00187088 Iteration 1 RMS(Cart)= 0.00069747 RMS(Int)= 0.00014706 Iteration 2 RMS(Cart)= 0.00006532 RMS(Int)= 0.00015317 Iteration 3 RMS(Cart)= 0.00000611 RMS(Int)= 0.00015434 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00015446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53728 0.06115 0.00000 0.05758 0.05706 2.59434 R2 2.04667 0.00509 0.00000 0.00702 0.00702 2.05369 R3 2.73681 -0.01804 0.00000 -0.02609 -0.02599 2.71082 R4 2.86181 -0.03919 0.00000 -0.05907 -0.06003 2.80178 R5 2.09459 -0.01328 0.00000 -0.01954 -0.01954 2.07506 R6 3.77945 -0.02904 0.00000 0.00000 0.00000 3.77945 R7 2.88499 -0.02220 0.00000 -0.03872 -0.03919 2.84580 R8 2.03987 -0.00070 0.00000 -0.00096 -0.00096 2.03891 R9 3.19471 -0.10991 0.00000 -0.15241 -0.15326 3.04145 R10 2.75122 -0.01470 0.00000 -0.00906 -0.00906 2.74215 R11 4.53431 -0.01879 0.00000 0.00000 0.00000 4.53431 R12 2.08715 -0.00917 0.00000 -0.01336 -0.01336 2.07379 R13 2.77546 0.00738 0.00000 0.01276 0.01307 2.78852 R14 2.51960 0.00325 0.00000 0.00300 0.00300 2.52260 R15 2.80503 0.01231 0.00000 0.01895 0.01907 2.82410 R16 2.04475 -0.00013 0.00000 -0.00018 -0.00018 2.04457 R17 2.04288 -0.00014 0.00000 -0.00019 -0.00019 2.04269 R18 2.52333 0.01333 0.00000 0.01239 0.01239 2.53572 R19 2.04069 -0.00052 0.00000 -0.00071 -0.00071 2.03998 R20 2.04219 -0.00057 0.00000 -0.00079 -0.00079 2.04140 A1 2.18552 -0.00427 0.00000 -0.01539 -0.01547 2.17005 A2 2.10583 -0.00669 0.00000 -0.00329 -0.00374 2.10208 A3 1.97892 0.01132 0.00000 0.02293 0.02322 2.00214 A4 2.00218 -0.00036 0.00000 0.01258 0.01456 2.01673 A5 1.36958 0.04236 0.00000 0.09906 0.09720 1.46678 A6 1.89826 -0.01294 0.00000 0.00094 0.00217 1.90044 A7 2.19144 -0.03542 0.00000 -0.08569 -0.08428 2.10716 A8 1.99544 0.01762 0.00000 0.03693 0.03363 2.02907 A9 1.90527 -0.00476 0.00000 -0.03622 -0.04188 1.86339 A10 2.00672 0.01973 0.00000 0.04886 0.04692 2.05364 A11 2.19877 -0.00933 0.00000 -0.02333 -0.02253 2.17624 A12 2.07738 -0.01022 0.00000 -0.02487 -0.02407 2.05331 A13 2.52001 -0.06127 0.00000 -0.16238 -0.17286 2.34716 A14 1.99402 0.02502 0.00000 0.04475 0.04475 2.03877 A15 2.07223 0.00773 0.00000 0.01621 0.01565 2.08788 A16 2.00945 -0.00930 0.00000 -0.00700 -0.00702 2.00244 A17 2.05191 0.00365 0.00000 0.00555 0.00576 2.05767 A18 2.13028 -0.01334 0.00000 -0.02148 -0.02053 2.10975 A19 1.96108 0.02106 0.00000 0.03306 0.03084 1.99193 A20 2.19182 -0.00770 0.00000 -0.01151 -0.01048 2.18134 A21 2.15354 -0.00088 0.00000 -0.00208 -0.00208 2.15145 A22 2.15652 0.00089 0.00000 0.00214 0.00214 2.15866 A23 1.97306 -0.00001 0.00000 0.00000 -0.00001 1.97306 A24 2.03735 0.00100 0.00000 0.00832 0.00782 2.04518 A25 2.05308 0.00890 0.00000 0.01315 0.01338 2.06646 A26 2.18226 -0.01091 0.00000 -0.02409 -0.02383 2.15842 A27 2.15737 -0.00010 0.00000 -0.00025 -0.00025 2.15713 A28 2.15408 0.00077 0.00000 0.00183 0.00183 2.15591 A29 1.97159 -0.00068 0.00000 -0.00163 -0.00163 1.96996 D1 -3.11196 -0.00205 0.00000 -0.01141 -0.01223 -3.12418 D2 0.00203 0.00535 0.00000 0.01667 0.01538 0.01741 D3 0.21334 -0.00565 0.00000 -0.04377 -0.04513 0.16820 D4 -2.95586 0.00175 0.00000 -0.01569 -0.01753 -2.97339 D5 3.11603 -0.00083 0.00000 0.00568 0.00565 3.12168 D6 0.54777 -0.00545 0.00000 -0.02138 -0.02155 0.52622 D7 0.13774 -0.00272 0.00000 -0.01959 -0.02068 0.11707 D8 -2.43051 -0.00734 0.00000 -0.04666 -0.04787 -2.47838 D9 3.09583 0.00326 0.00000 0.01716 0.01732 3.11315 D10 -0.02021 -0.00357 0.00000 -0.00874 -0.00823 -0.02844 D11 0.93125 0.02466 0.00000 0.06947 0.06475 0.99600 D12 -2.18480 0.01783 0.00000 0.04357 0.03921 -2.14559 D13 -0.92808 0.01582 0.00000 0.07894 0.07907 -0.84901 D14 2.23906 0.00899 0.00000 0.05304 0.05352 2.29258 D15 -1.47267 0.00127 0.00000 -0.01663 -0.01731 -1.48998 D16 2.85128 -0.02492 0.00000 -0.09418 -0.08717 2.76411 D17 0.37843 0.00086 0.00000 0.01845 0.01597 0.39439 D18 -2.26544 0.00121 0.00000 -0.02145 -0.02275 -2.28819 D19 0.87935 -0.00502 0.00000 -0.04408 -0.04473 0.83463 D20 -0.00244 0.00386 0.00000 0.02670 0.02881 0.02637 D21 -3.14084 -0.00237 0.00000 0.00408 0.00684 -3.13400 D22 2.55255 -0.03995 0.00000 -0.11984 -0.11680 2.43575 D23 -0.58584 -0.04617 0.00000 -0.14246 -0.13878 -0.72462 D24 -1.22691 -0.01457 0.00000 -0.07555 -0.07555 -1.30246 D25 -0.54748 0.01317 0.00000 0.05794 0.05667 -0.49081 D26 2.44687 0.00515 0.00000 0.03752 0.03703 2.48390 D27 -3.12270 0.00714 0.00000 0.02748 0.02647 -3.09623 D28 -0.12835 -0.00088 0.00000 0.00706 0.00684 -0.12152 D29 -3.13613 -0.00528 0.00000 -0.02082 -0.02020 3.12686 D30 -0.00784 -0.00397 0.00000 -0.01476 -0.01413 -0.02197 D31 0.00183 0.00185 0.00000 0.00498 0.00435 0.00618 D32 3.13011 0.00316 0.00000 0.01105 0.01042 3.14054 D33 -0.17222 -0.01054 0.00000 -0.02598 -0.02476 -0.19697 D34 3.12879 -0.00384 0.00000 -0.00767 -0.00769 3.12110 D35 2.97271 -0.01702 0.00000 -0.04954 -0.04776 2.92495 D36 -0.00947 -0.01031 0.00000 -0.03123 -0.03069 -0.04016 D37 0.17047 0.00307 0.00000 0.00648 0.00592 0.17638 D38 -2.99017 0.00238 0.00000 0.00326 0.00270 -2.98748 D39 -3.13185 -0.00436 0.00000 -0.01242 -0.01186 3.13948 D40 -0.00930 -0.00506 0.00000 -0.01564 -0.01508 -0.02438 Item Value Threshold Converged? Maximum Force 0.110008 0.000450 NO RMS Force 0.020272 0.000300 NO Maximum Displacement 0.558110 0.001800 NO RMS Displacement 0.135866 0.001200 NO Predicted change in Energy=-5.691852D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023280 -1.096335 1.407978 2 6 0 -0.765512 -1.508942 -0.883740 3 6 0 -0.474888 -2.004743 0.482984 4 1 0 0.236941 -1.343791 2.433705 5 1 0 -0.633523 -3.053755 0.679265 6 1 0 -1.097820 -2.269455 -1.602736 7 8 0 1.140234 -0.903502 -0.844076 8 16 0 1.895108 0.410127 -0.301005 9 8 0 1.751245 1.620360 -1.088588 10 6 0 -0.039058 0.307904 1.115304 11 1 0 0.307528 1.023611 1.871568 12 6 0 -1.616800 -0.270850 -0.782399 13 6 0 -2.726487 -0.140723 -1.512893 14 1 0 -3.373079 0.725200 -1.461011 15 1 0 -3.069043 -0.882895 -2.220199 16 6 0 -1.115934 0.736059 0.201803 17 6 0 -1.713376 1.916034 0.428218 18 1 0 -1.351576 2.641718 1.140835 19 1 0 -2.596302 2.248435 -0.098009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.443997 0.000000 3 C 1.372868 1.482639 0.000000 4 H 1.086768 3.469528 2.179189 0.000000 5 H 2.175985 2.201558 1.078943 2.599950 0.000000 6 H 3.405178 1.098072 2.192794 4.351010 2.457280 7 O 2.542183 2.000000 2.362719 3.428358 3.176534 8 S 2.978298 3.331862 3.473199 3.647517 4.399248 9 O 4.094168 4.021015 4.535072 4.846221 5.537127 10 C 1.434502 2.797292 2.436824 2.131303 3.441551 11 H 2.195113 3.893194 3.422173 2.434250 4.351101 12 C 2.831692 1.505933 2.431367 3.864050 3.293609 13 C 4.092921 2.472504 3.539462 5.079853 4.203785 14 H 4.771817 3.481959 4.430713 5.699279 5.134827 15 H 4.741929 2.735747 3.910931 5.727196 4.364778 16 C 2.450799 2.518179 2.828780 3.337278 3.850114 17 C 3.590365 3.788158 4.112097 4.295599 5.091946 18 H 3.976025 4.655143 4.773987 4.480980 5.759085 19 H 4.480616 4.252887 4.788264 5.228855 5.707003 6 7 8 9 10 6 H 0.000000 7 O 2.729519 0.000000 8 S 4.222828 1.609466 0.000000 9 O 4.848935 2.608256 1.451085 0.000000 10 C 3.892492 2.587934 2.399454 3.128077 0.000000 11 H 4.988995 3.432475 2.759863 3.347081 1.097403 12 C 2.221872 2.829362 3.609566 3.874810 2.534857 13 C 2.681814 3.997584 4.809495 4.830273 3.785625 14 H 3.763622 4.837693 5.403580 5.215238 4.234056 15 H 2.487876 4.428561 5.477043 5.548153 4.660943 16 C 3.505681 2.978643 3.070084 3.266162 1.475622 17 C 4.692760 4.208516 3.977521 3.793642 2.421055 18 H 5.631269 4.766296 4.195218 3.954870 2.677693 19 H 4.992092 4.945000 4.857298 4.502986 3.431804 11 12 13 14 15 11 H 0.000000 12 C 3.524515 0.000000 13 C 4.692068 1.334901 0.000000 14 H 4.974133 2.130058 1.081941 0.000000 15 H 5.637247 2.133279 1.080946 1.804099 0.000000 16 C 2.212927 1.494451 2.510540 2.803529 3.507384 17 C 2.638888 2.501476 3.004090 2.782425 4.084844 18 H 2.429993 3.500318 4.083459 3.811708 5.164217 19 H 3.716403 2.788299 2.779735 2.186642 3.812139 16 17 18 19 16 C 0.000000 17 C 1.341843 0.000000 18 H 2.137486 1.079509 0.000000 19 H 2.137442 1.080261 1.799652 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028080 -1.210203 1.508136 2 6 0 -0.951934 -1.300365 -0.752723 3 6 0 -0.680605 -1.949045 0.552578 4 1 0 0.238820 -1.581846 2.493890 5 1 0 -1.010205 -2.968056 0.683337 6 1 0 -1.450280 -1.931288 -1.500621 7 8 0 1.029856 -1.034729 -0.796788 8 16 0 2.031318 0.081538 -0.212488 9 8 0 2.060414 1.359074 -0.900021 10 6 0 0.187278 0.195307 1.318509 11 1 0 0.693778 0.776736 2.099336 12 6 0 -1.566137 0.052393 -0.506488 13 6 0 -2.673000 0.429714 -1.150261 14 1 0 -3.153916 1.386142 -0.993540 15 1 0 -3.177580 -0.182409 -1.884530 16 6 0 -0.844757 0.874674 0.511770 17 6 0 -1.212968 2.116734 0.861412 18 1 0 -0.692081 2.708944 1.598503 19 1 0 -2.050561 2.637152 0.420316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3942623 0.9393861 0.8001330 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 343.9038293639 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999123 -0.039137 0.009821 0.011171 Ang= -4.80 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) = 0.752402245447E-01 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 1.0022 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 -0.008094440 0.038359289 0.014976337 2 6 -0.014189471 -0.004938700 0.079267553 3 6 -0.010020390 0.003517062 -0.050731342 4 1 0.006484353 -0.008032793 -0.001679188 5 1 0.009182800 -0.002020111 0.000051379 6 1 0.021200778 0.009193648 -0.008010530 7 8 0.028735629 0.037418830 -0.005290350 8 16 -0.078674600 -0.052809643 -0.022713895 9 8 0.006419726 -0.007654867 0.010170264 10 6 0.013831388 -0.015831887 -0.000537358 11 1 -0.003021312 -0.004409022 -0.004867068 12 6 0.033207684 0.004998641 -0.007042589 13 6 -0.002054455 -0.000103974 -0.003380237 14 1 -0.000898885 -0.000593340 0.001302555 15 1 0.000149199 0.000576924 -0.000461484 16 6 -0.000562451 -0.000932577 0.006106258 17 6 -0.002664567 0.003214168 -0.006588241 18 1 -0.000583948 -0.000804115 0.000256653 19 1 0.001552963 0.000852467 -0.000828715 ------------------------------------------------------------------- Cartesian Forces: Max 0.079267553 RMS 0.021150857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081988047 RMS 0.013472678 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.67D-02 DEPred=-5.69D-02 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 5.0454D-01 1.2510D+00 Trust test= 9.96D-01 RLast= 4.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00917 0.01348 0.01378 0.01473 Eigenvalues --- 0.01694 0.01766 0.02028 0.02329 0.02943 Eigenvalues --- 0.02946 0.02970 0.02971 0.03942 0.04402 Eigenvalues --- 0.08135 0.12809 0.13687 0.14306 0.15875 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.19937 0.21366 0.23758 0.24506 0.24694 Eigenvalues --- 0.25115 0.26964 0.29471 0.31777 0.32884 Eigenvalues --- 0.33275 0.33291 0.34995 0.35657 0.35750 Eigenvalues --- 0.35868 0.35913 0.36008 0.36069 0.37658 Eigenvalues --- 0.56978 0.58670 0.59361 0.931811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.35269311D-02 EMin= 3.28192362D-03 Quartic linear search produced a step of 1.53963. Iteration 1 RMS(Cart)= 0.16834056 RMS(Int)= 0.03623681 Iteration 2 RMS(Cart)= 0.06764932 RMS(Int)= 0.00987201 Iteration 3 RMS(Cart)= 0.00576378 RMS(Int)= 0.00899278 Iteration 4 RMS(Cart)= 0.00012498 RMS(Int)= 0.00899268 Iteration 5 RMS(Cart)= 0.00000325 RMS(Int)= 0.00899268 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00899268 Iteration 1 RMS(Cart)= 0.00197086 RMS(Int)= 0.00048533 Iteration 2 RMS(Cart)= 0.00021002 RMS(Int)= 0.00050788 Iteration 3 RMS(Cart)= 0.00002236 RMS(Int)= 0.00051281 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00051336 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00051342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59434 0.02021 0.08785 -0.03737 0.04803 2.64237 R2 2.05369 0.00180 0.01081 -0.00428 0.00653 2.06023 R3 2.71082 -0.01718 -0.04002 -0.04588 -0.08529 2.62552 R4 2.80178 -0.03568 -0.09242 -0.11344 -0.20970 2.59208 R5 2.07506 -0.00754 -0.03008 -0.00631 -0.03639 2.03866 R6 3.77945 -0.02905 0.00000 0.00000 0.00000 3.77945 R7 2.84580 -0.01074 -0.06034 0.00701 -0.05457 2.79123 R8 2.03891 0.00062 -0.00148 0.00579 0.00431 2.04322 R9 3.04145 -0.08199 -0.23596 -0.16185 -0.39641 2.64504 R10 2.74215 -0.01254 -0.01396 -0.01372 -0.02767 2.71448 R11 4.53431 -0.02567 0.00000 0.00000 0.00000 4.53431 R12 2.07379 -0.00718 -0.02057 -0.01706 -0.03763 2.03616 R13 2.78852 -0.00071 0.02012 -0.02610 -0.00664 2.78188 R14 2.52260 0.00371 0.00461 0.00821 0.01282 2.53542 R15 2.82410 -0.00256 0.02936 -0.05216 -0.02441 2.79970 R16 2.04457 0.00012 -0.00028 0.00114 0.00086 2.04544 R17 2.04269 -0.00014 -0.00029 -0.00044 -0.00073 2.04196 R18 2.53572 0.00242 0.01907 -0.01549 0.00358 2.53930 R19 2.03998 -0.00057 -0.00110 -0.00186 -0.00295 2.03702 R20 2.04140 -0.00060 -0.00121 -0.00192 -0.00314 2.03826 A1 2.17005 -0.00625 -0.02382 -0.04502 -0.06930 2.10075 A2 2.10208 -0.00173 -0.00576 0.01817 0.00708 2.10917 A3 2.00214 0.00845 0.03575 0.03493 0.07067 2.07281 A4 2.01673 0.00153 0.02241 0.06047 0.08124 2.09798 A5 1.46678 0.01933 0.14965 -0.01432 0.13254 1.59931 A6 1.90044 0.00121 0.00334 0.10485 0.10105 2.00149 A7 2.10716 -0.02343 -0.12976 -0.15207 -0.28209 1.82507 A8 2.02907 0.00754 0.05177 0.00983 0.01793 2.04699 A9 1.86339 -0.00310 -0.06448 0.00193 -0.08744 1.77595 A10 2.05364 0.00583 0.07225 -0.03952 0.02406 2.07770 A11 2.17624 -0.00548 -0.03469 -0.01358 -0.04460 2.13163 A12 2.05331 -0.00034 -0.03707 0.05310 0.02001 2.07332 A13 2.34716 -0.03670 -0.26614 -0.00855 -0.30483 2.04232 A14 2.03877 0.01798 0.06890 0.04469 0.11359 2.15236 A15 2.08788 0.00162 0.02409 -0.00937 0.00887 2.09675 A16 2.00244 0.00185 -0.01080 0.06905 0.05312 2.05556 A17 2.05767 -0.00020 0.00887 0.00042 0.00617 2.06385 A18 2.10975 -0.00525 -0.03161 0.00468 -0.02408 2.08567 A19 1.99193 0.00987 0.04749 0.00983 0.04866 2.04058 A20 2.18134 -0.00469 -0.01613 -0.01501 -0.02735 2.15400 A21 2.15145 -0.00036 -0.00321 0.00105 -0.00218 2.14927 A22 2.15866 0.00051 0.00329 0.00057 0.00383 2.16249 A23 1.97306 -0.00014 -0.00001 -0.00160 -0.00164 1.97141 A24 2.04518 -0.00576 0.01204 -0.04385 -0.03729 2.00789 A25 2.06646 0.00987 0.02061 0.04429 0.06701 2.13347 A26 2.15842 -0.00430 -0.03669 0.01226 -0.02226 2.13616 A27 2.15713 -0.00036 -0.00038 -0.00368 -0.00411 2.15302 A28 2.15591 0.00048 0.00282 0.00094 0.00370 2.15961 A29 1.96996 -0.00014 -0.00251 0.00249 -0.00007 1.96989 D1 -3.12418 0.00144 -0.01882 0.08565 0.06100 -3.06319 D2 0.01741 0.00337 0.02367 0.00780 0.02558 0.04299 D3 0.16820 -0.00322 -0.06949 0.01457 -0.05670 0.11150 D4 -2.97339 -0.00130 -0.02699 -0.06328 -0.09212 -3.06551 D5 3.12168 0.00173 0.00870 0.05178 0.06083 -3.10068 D6 0.52622 -0.00421 -0.03318 -0.05997 -0.09369 0.43254 D7 0.11707 -0.00137 -0.03183 -0.00625 -0.04359 0.07348 D8 -2.47838 -0.00732 -0.07371 -0.11799 -0.19810 -2.67648 D9 3.11315 -0.00197 0.02666 -0.09651 -0.07200 3.04115 D10 -0.02844 -0.00376 -0.01267 -0.02424 -0.03778 -0.06622 D11 0.99600 0.01445 0.09969 0.07089 0.16148 1.15748 D12 -2.14559 0.01266 0.06036 0.14315 0.19570 -1.94989 D13 -0.84901 0.01144 0.12174 0.07479 0.19602 -0.65299 D14 2.29258 0.00965 0.08241 0.14705 0.23024 2.52283 D15 -1.48998 0.00035 -0.02665 0.13194 0.10155 -1.38842 D16 2.76411 -0.00912 -0.13421 0.09645 0.00427 2.76838 D17 0.39439 0.00712 0.02459 0.23738 0.23530 0.62969 D18 -2.28819 -0.00188 -0.03503 -0.07297 -0.11508 -2.40328 D19 0.83463 -0.00573 -0.06886 -0.10159 -0.17578 0.65885 D20 0.02637 0.00845 0.04436 0.12671 0.17633 0.20270 D21 -3.13400 0.00460 0.01053 0.09809 0.11564 -3.01836 D22 2.43575 -0.02242 -0.17983 -0.08908 -0.25464 2.18111 D23 -0.72462 -0.02627 -0.21367 -0.11770 -0.31533 -1.03995 D24 -1.30246 -0.00423 -0.11632 0.17462 0.05831 -1.24415 D25 -0.49081 0.00820 0.08725 0.02081 0.10213 -0.38868 D26 2.48390 0.00659 0.05702 0.10196 0.15730 2.64120 D27 -3.09623 0.00177 0.04076 -0.08514 -0.04992 3.13703 D28 -0.12152 0.00017 0.01053 -0.00400 0.00524 -0.11627 D29 3.12686 -0.00350 -0.03109 -0.03126 -0.05966 3.06720 D30 -0.02197 -0.00263 -0.02175 -0.02706 -0.04612 -0.06809 D31 0.00618 0.00063 0.00670 0.00031 0.00433 0.01051 D32 3.14054 0.00150 0.01605 0.00451 0.01787 -3.12478 D33 -0.19697 -0.00163 -0.03812 0.09064 0.05475 -0.14222 D34 3.12110 -0.00140 -0.01185 0.00191 -0.00983 3.11127 D35 2.92495 -0.00567 -0.07353 0.06092 -0.00845 2.91650 D36 -0.04016 -0.00543 -0.04726 -0.02781 -0.07303 -0.11319 D37 0.17638 0.00015 0.00911 -0.05260 -0.04578 0.13061 D38 -2.98748 -0.00069 0.00415 -0.06733 -0.06547 -3.05294 D39 3.13948 -0.00159 -0.01825 0.02878 0.01282 -3.13088 D40 -0.02438 -0.00243 -0.02321 0.01405 -0.00687 -0.03125 Item Value Threshold Converged? Maximum Force 0.081942 0.000450 NO RMS Force 0.012977 0.000300 NO Maximum Displacement 1.376207 0.001800 NO RMS Displacement 0.223301 0.001200 NO Predicted change in Energy=-6.562434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027181 -1.101277 1.486423 2 6 0 -0.790010 -1.534938 -0.733706 3 6 0 -0.438493 -2.008185 0.504823 4 1 0 0.326407 -1.458913 2.453720 5 1 0 -0.458205 -3.075022 0.679516 6 1 0 -1.020680 -2.222766 -1.532156 7 8 0 1.084913 -0.945195 -1.103658 8 16 0 1.496649 0.262708 -0.528687 9 8 0 1.022988 1.546503 -0.965582 10 6 0 -0.097159 0.268538 1.264946 11 1 0 0.257923 0.956509 2.014346 12 6 0 -1.513215 -0.247128 -0.719330 13 6 0 -2.569800 -0.073697 -1.527827 14 1 0 -3.182355 0.818641 -1.517967 15 1 0 -2.902806 -0.805476 -2.249779 16 6 0 -1.078338 0.755164 0.281290 17 6 0 -1.636348 1.974459 0.368329 18 1 0 -1.325836 2.718744 1.083584 19 1 0 -2.414077 2.325788 -0.291281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.387245 0.000000 3 C 1.398284 1.371671 0.000000 4 H 1.090225 3.378143 2.164479 0.000000 5 H 2.175443 2.116400 1.081225 2.524921 0.000000 6 H 3.369955 1.078814 2.129383 4.276134 2.436023 7 O 2.823054 2.000000 2.457219 3.673441 3.177592 8 S 2.871094 2.915883 3.157511 3.637059 4.052364 9 O 3.758446 3.582737 4.115073 4.605363 5.124332 10 C 1.389368 2.779780 2.424410 2.139318 3.413573 11 H 2.143472 3.854512 3.398981 2.456014 4.306723 12 C 2.793423 1.477053 2.398937 3.862755 3.326680 13 C 4.075112 2.435879 3.523688 5.114641 4.282423 14 H 4.761046 3.446405 4.428476 5.768271 5.235507 15 H 4.723973 2.700833 3.886795 5.742621 4.439333 16 C 2.450235 2.521491 2.845254 3.405128 3.900446 17 C 3.646876 3.774471 4.161123 4.470940 5.194432 18 H 4.054793 4.656550 4.844193 4.696808 5.872290 19 H 4.538973 4.211714 4.829082 5.419340 5.825516 6 7 8 9 10 6 H 0.000000 7 O 2.499865 0.000000 8 S 3.677156 1.399695 0.000000 9 O 4.324925 2.496288 1.436441 0.000000 10 C 3.857884 2.912168 2.399453 2.804135 0.000000 11 H 4.931561 3.744641 2.912528 3.132632 1.077491 12 C 2.192356 2.717586 3.058686 3.116099 2.491682 13 C 2.649206 3.781053 4.200888 3.981117 3.745752 14 H 3.731379 4.635983 4.814645 4.303466 4.191139 15 H 2.462944 4.151508 4.843385 4.753190 4.623684 16 C 3.487117 3.080415 2.743927 2.568361 1.472106 17 C 4.648397 4.253985 3.681087 3.005750 2.466412 18 H 5.599441 4.901039 4.074059 3.330195 2.747007 19 H 4.916368 4.858211 4.427916 3.588228 3.467309 11 12 13 14 15 11 H 0.000000 12 C 3.472558 0.000000 13 C 4.648046 1.341685 0.000000 14 H 4.932723 2.135348 1.082398 0.000000 15 H 5.592634 2.141259 1.080559 1.803178 0.000000 16 C 2.197639 1.481535 2.486840 2.769159 3.488637 17 C 2.708109 2.476613 2.943074 2.698920 4.023238 18 H 2.545601 3.475918 4.020527 3.718215 5.100810 19 H 3.785555 2.759470 2.703853 2.089618 3.725504 16 17 18 19 16 C 0.000000 17 C 1.343738 0.000000 18 H 2.135551 1.077946 0.000000 19 H 2.139835 1.078601 1.796924 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482657 -1.118753 1.602310 2 6 0 -0.357077 -1.535354 -0.593192 3 6 0 0.156930 -2.018851 0.583033 4 1 0 0.959867 -1.471143 2.517014 5 1 0 0.326804 -3.082332 0.678937 6 1 0 -0.528095 -2.200793 -1.424928 7 8 0 1.362488 -0.613131 -1.032054 8 16 0 1.609281 0.608617 -0.395211 9 8 0 0.899208 1.818010 -0.705899 10 6 0 0.171027 0.230364 1.487798 11 1 0 0.460821 0.920196 2.263130 12 6 0 -1.280473 -0.392855 -0.439174 13 6 0 -2.407081 -0.351208 -1.166593 14 1 0 -3.156522 0.421489 -1.053174 15 1 0 -2.665918 -1.082091 -1.919203 16 6 0 -0.945976 0.603857 0.604676 17 6 0 -1.690280 1.702513 0.815858 18 1 0 -1.456122 2.442290 1.564101 19 1 0 -2.561256 1.957185 0.232827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3262175 1.1471033 0.9583260 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5094056273 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984106 -0.000706 -0.020275 -0.176418 Ang= -20.46 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) = 0.287783353020E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 1.0008 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 -0.001847597 0.022061132 0.021443841 2 6 -0.023461847 -0.003913278 0.005696430 3 6 -0.000476663 -0.021378990 0.000992289 4 1 0.005279862 -0.002532699 -0.001731644 5 1 0.008314549 -0.003962608 0.002711862 6 1 0.007058447 -0.001066287 -0.009987135 7 8 -0.012776133 -0.051031813 -0.029039370 8 16 0.007622381 0.054360031 0.019977268 9 8 0.013809966 0.005649207 -0.002573601 10 6 -0.002603502 -0.017479601 0.002724709 11 1 0.002937649 0.004928044 0.000802165 12 6 0.000340230 0.009307741 -0.013967562 13 6 -0.000664268 0.000477184 -0.001433800 14 1 -0.000052769 -0.000387740 0.000068330 15 1 0.000700029 0.000473840 -0.000154946 16 6 -0.007721483 0.004520556 0.003773882 17 6 0.003160652 -0.000130813 0.000505792 18 1 -0.000021356 -0.000074137 0.001140302 19 1 0.000401853 0.000180232 -0.000948810 ------------------------------------------------------------------- Cartesian Forces: Max 0.054360031 RMS 0.013432456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066420437 RMS 0.009541005 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.65D-02 DEPred=-6.56D-02 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 8.4853D-01 3.1243D+00 Trust test= 7.08D-01 RLast= 1.04D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00892 0.01283 0.01331 0.01477 Eigenvalues --- 0.01560 0.01743 0.01910 0.02267 0.02945 Eigenvalues --- 0.02950 0.02971 0.02972 0.03489 0.03901 Eigenvalues --- 0.09815 0.13256 0.14793 0.15091 0.15875 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16020 Eigenvalues --- 0.20556 0.22139 0.23739 0.24694 0.24938 Eigenvalues --- 0.25185 0.29613 0.30138 0.32829 0.33163 Eigenvalues --- 0.33304 0.34973 0.35546 0.35749 0.35866 Eigenvalues --- 0.35913 0.35979 0.36011 0.36460 0.40562 Eigenvalues --- 0.57115 0.58654 0.59235 0.931551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.02084833D-02 EMin= 3.34934089D-03 Quartic linear search produced a step of -0.15205. Iteration 1 RMS(Cart)= 0.07594842 RMS(Int)= 0.03244536 Iteration 2 RMS(Cart)= 0.04366689 RMS(Int)= 0.01112274 Iteration 3 RMS(Cart)= 0.02187629 RMS(Int)= 0.00133677 Iteration 4 RMS(Cart)= 0.00106787 RMS(Int)= 0.00098918 Iteration 5 RMS(Cart)= 0.00000243 RMS(Int)= 0.00098918 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098918 Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64237 0.01715 -0.00730 0.02710 0.02003 2.66240 R2 2.06023 0.00101 -0.00099 0.00284 0.00185 2.06207 R3 2.62552 -0.00729 0.01297 -0.03334 -0.02029 2.60524 R4 2.59208 0.02254 0.03188 0.00364 0.03568 2.62776 R5 2.03866 0.00656 0.00553 0.00677 0.01230 2.05097 R6 3.77945 0.00503 0.00000 0.00000 0.00000 3.77945 R7 2.79123 0.00821 0.00830 0.00884 0.01690 2.80813 R8 2.04322 0.00420 -0.00066 0.00957 0.00891 2.05213 R9 2.64504 0.06642 0.06027 0.04277 0.10305 2.74809 R10 2.71448 0.00128 0.00421 -0.00487 -0.00066 2.71382 R11 4.53431 0.01037 0.00000 0.00000 0.00000 4.53431 R12 2.03616 0.00467 0.00572 0.00147 0.00719 2.04335 R13 2.78188 0.00719 0.00101 0.00856 0.00956 2.79144 R14 2.53542 0.00100 -0.00195 0.00424 0.00229 2.53770 R15 2.79970 0.00599 0.00371 0.00084 0.00430 2.80400 R16 2.04544 -0.00029 -0.00013 -0.00032 -0.00045 2.04499 R17 2.04196 -0.00043 0.00011 -0.00103 -0.00092 2.04104 R18 2.53930 -0.00145 -0.00054 -0.00278 -0.00332 2.53597 R19 2.03702 0.00070 0.00045 0.00068 0.00113 2.03815 R20 2.03826 0.00035 0.00048 -0.00005 0.00042 2.03869 A1 2.10075 -0.00019 0.01054 -0.02100 -0.01258 2.08816 A2 2.10917 -0.00411 -0.00108 -0.00824 -0.00941 2.09976 A3 2.07281 0.00446 -0.01074 0.03277 0.02000 2.09281 A4 2.09798 -0.00139 -0.01235 0.03114 0.01395 2.11193 A5 1.59931 -0.00410 -0.02015 -0.01321 -0.03253 1.56679 A6 2.00149 0.00765 -0.01536 0.07303 0.05633 2.05782 A7 1.82507 -0.00115 0.04289 -0.11874 -0.07465 1.75042 A8 2.04699 -0.00083 -0.00273 0.00656 0.00281 2.04980 A9 1.77595 -0.00430 0.01330 -0.06217 -0.04640 1.72954 A10 2.07770 -0.00614 -0.00366 -0.01258 -0.01546 2.06224 A11 2.13163 -0.00171 0.00678 -0.02291 -0.01730 2.11433 A12 2.07332 0.00775 -0.00304 0.03334 0.02886 2.10218 A13 2.04232 0.01464 0.04635 -0.02720 0.01898 2.06131 A14 2.15236 0.02332 -0.01727 0.09011 0.07284 2.22520 A15 2.09675 -0.00310 -0.00135 -0.00043 -0.00206 2.09469 A16 2.05556 0.01011 -0.00808 0.04778 0.03990 2.09545 A17 2.06385 -0.00574 -0.00094 -0.01476 -0.01624 2.04761 A18 2.08567 0.00301 0.00366 0.00349 0.00705 2.09272 A19 2.04058 -0.00692 -0.00740 -0.00954 -0.01643 2.02416 A20 2.15400 0.00393 0.00416 0.00493 0.00894 2.16294 A21 2.14927 0.00030 0.00033 0.00078 0.00111 2.15038 A22 2.16249 -0.00034 -0.00058 -0.00049 -0.00107 2.16142 A23 1.97141 0.00004 0.00025 -0.00029 -0.00004 1.97137 A24 2.00789 0.00231 0.00567 -0.00605 -0.00018 2.00771 A25 2.13347 -0.00441 -0.01019 0.00747 -0.00358 2.12989 A26 2.13616 0.00245 0.00339 0.00565 0.00824 2.14440 A27 2.15302 -0.00039 0.00062 -0.00273 -0.00210 2.15091 A28 2.15961 -0.00012 -0.00056 0.00035 -0.00021 2.15940 A29 1.96989 0.00051 0.00001 0.00213 0.00214 1.97203 D1 -3.06319 0.00255 -0.00927 0.07528 0.06624 -2.99695 D2 0.04299 -0.00086 -0.00389 0.00404 0.00099 0.04398 D3 0.11150 -0.00311 0.00862 -0.05160 -0.04211 0.06939 D4 -3.06551 -0.00652 0.01401 -0.12284 -0.10735 3.11032 D5 -3.10068 0.00247 -0.00925 0.06909 0.06023 -3.04045 D6 0.43254 0.00014 0.01424 -0.01880 -0.00371 0.42883 D7 0.07348 -0.00302 0.00663 -0.05480 -0.04780 0.02568 D8 -2.67648 -0.00534 0.03012 -0.14270 -0.11174 -2.78822 D9 3.04115 -0.00632 0.01095 -0.09445 -0.08422 2.95693 D10 -0.06622 -0.00284 0.00574 -0.02449 -0.01851 -0.08473 D11 1.15748 -0.00212 -0.02455 0.04678 0.02113 1.17861 D12 -1.94989 0.00136 -0.02976 0.11673 0.08684 -1.86305 D13 -0.65299 0.00353 -0.02980 0.11175 0.08311 -0.56988 D14 2.52283 0.00702 -0.03501 0.18171 0.14882 2.67165 D15 -1.38842 -0.00621 -0.01544 -0.05701 -0.07184 -1.46027 D16 2.76838 -0.00320 -0.00065 -0.06233 -0.06640 2.70199 D17 0.62969 0.00010 -0.03578 0.00679 -0.02611 0.60358 D18 -2.40328 -0.00488 0.01750 -0.10198 -0.08533 -2.48861 D19 0.65885 -0.00442 0.02673 -0.11685 -0.09056 0.56829 D20 0.20270 0.00438 -0.02681 0.10524 0.07889 0.28158 D21 -3.01836 0.00484 -0.01758 0.09037 0.07366 -2.94470 D22 2.18111 -0.00019 0.03872 -0.07620 -0.03760 2.14350 D23 -1.03995 0.00027 0.04794 -0.09107 -0.04283 -1.08278 D24 -1.24415 -0.02813 -0.00887 -0.49483 -0.50369 -1.74784 D25 -0.38868 -0.00254 -0.01553 0.00761 -0.00825 -0.39693 D26 2.64120 0.00108 -0.02392 0.07732 0.05250 2.69370 D27 3.13703 -0.00534 0.00759 -0.08152 -0.07331 3.06372 D28 -0.11627 -0.00172 -0.00080 -0.01181 -0.01256 -0.12883 D29 3.06720 -0.00022 0.00907 -0.02058 -0.01153 3.05567 D30 -0.06809 -0.00062 0.00701 -0.02063 -0.01363 -0.08172 D31 0.01051 -0.00019 -0.00066 -0.00400 -0.00465 0.00586 D32 -3.12478 -0.00059 -0.00272 -0.00405 -0.00675 -3.13153 D33 -0.14222 0.00228 -0.00832 0.06167 0.05291 -0.08931 D34 3.11127 -0.00086 0.00149 -0.00828 -0.00756 3.10372 D35 2.91650 0.00269 0.00128 0.04606 0.04729 2.96379 D36 -0.11319 -0.00045 0.01110 -0.02390 -0.01318 -0.12637 D37 0.13061 -0.00258 0.00696 -0.05103 -0.04394 0.08667 D38 -3.05294 -0.00272 0.00995 -0.05923 -0.04914 -3.10209 D39 -3.13088 0.00125 -0.00195 0.02306 0.02098 -3.10990 D40 -0.03125 0.00111 0.00105 0.01486 0.01578 -0.01547 Item Value Threshold Converged? Maximum Force 0.066477 0.000450 NO RMS Force 0.009569 0.000300 NO Maximum Displacement 0.815612 0.001800 NO RMS Displacement 0.120491 0.001200 NO Predicted change in Energy=-2.339041D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051243 -1.124624 1.530848 2 6 0 -0.866838 -1.561282 -0.685394 3 6 0 -0.444351 -2.051572 0.545360 4 1 0 0.411132 -1.480682 2.452887 5 1 0 -0.332665 -3.120185 0.703043 6 1 0 -1.016786 -2.225812 -1.530288 7 8 0 0.990866 -0.921596 -1.059210 8 16 0 1.392741 0.367986 -0.520468 9 8 0 1.454591 1.624096 -1.213805 10 6 0 -0.166564 0.229293 1.297968 11 1 0 0.222168 0.936922 2.017238 12 6 0 -1.574183 -0.254627 -0.707787 13 6 0 -2.596279 -0.061095 -1.557041 14 1 0 -3.197499 0.838646 -1.565599 15 1 0 -2.907683 -0.782793 -2.297808 16 6 0 -1.152512 0.730326 0.318740 17 6 0 -1.668575 1.966627 0.397140 18 1 0 -1.346486 2.696771 1.122674 19 1 0 -2.415455 2.348060 -0.281494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401582 0.000000 3 C 1.408884 1.390552 0.000000 4 H 1.091203 3.389471 2.167124 0.000000 5 H 2.178697 2.154826 1.085942 2.510610 0.000000 6 H 3.393441 1.085325 2.160176 4.296494 2.501138 7 O 2.799216 2.000000 2.431324 3.603261 3.113047 8 S 2.919053 2.975731 3.219497 3.636203 4.079380 9 O 4.166067 3.976794 4.495685 4.916613 5.420036 10 C 1.378631 2.762294 2.417836 2.142799 3.405955 11 H 2.135720 3.838121 3.397318 2.463799 4.300589 12 C 2.843893 1.485997 2.464936 3.928683 3.426840 13 C 4.140454 2.449754 3.607337 5.209537 4.426054 14 H 4.831288 3.459248 4.515455 5.877902 5.387611 15 H 4.789020 2.714954 3.970064 5.837010 4.593389 16 C 2.474437 2.518206 2.879549 3.447916 3.955537 17 C 3.668363 3.776348 4.203167 4.520533 5.268196 18 H 4.055530 4.650827 4.867638 4.723325 5.919535 19 H 4.575327 4.224252 4.891391 5.488688 5.933720 6 7 8 9 10 6 H 0.000000 7 O 2.439992 0.000000 8 S 3.681487 1.454224 0.000000 9 O 4.585811 2.592198 1.436089 0.000000 10 C 3.840501 2.867137 2.399453 3.298882 0.000000 11 H 4.911500 3.675529 2.851996 3.525721 1.081296 12 C 2.207435 2.673541 3.037330 3.599879 2.497723 13 C 2.679834 3.722352 4.143775 4.400821 3.760175 14 H 3.761337 4.571355 4.731186 4.731029 4.214011 15 H 2.499376 4.092930 4.793420 5.098786 4.633320 16 C 3.489423 3.036718 2.704416 3.153491 1.477164 17 C 4.660080 4.187531 3.573417 3.530813 2.466953 18 H 5.601672 4.828707 3.953039 3.802078 2.740692 19 H 4.943285 4.785240 4.298855 4.046058 3.470070 11 12 13 14 15 11 H 0.000000 12 C 3.474540 0.000000 13 C 4.659952 1.342895 0.000000 14 H 4.953837 2.136876 1.082161 0.000000 15 H 5.601161 2.141343 1.080072 1.802550 0.000000 16 C 2.194840 1.483811 2.495869 2.782883 3.495208 17 C 2.694424 2.482688 2.964981 2.731720 4.044433 18 H 2.521506 3.480399 4.043350 3.755754 5.122928 19 H 3.772603 2.768293 2.731986 2.130458 3.756335 16 17 18 19 16 C 0.000000 17 C 1.341979 0.000000 18 H 2.133270 1.078541 0.000000 19 H 2.138310 1.078826 1.798883 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048831 -1.458413 1.472208 2 6 0 -0.884372 -1.272421 -0.771645 3 6 0 -0.575001 -2.075873 0.320321 4 1 0 0.328563 -2.074337 2.290092 5 1 0 -0.649735 -3.156752 0.246940 6 1 0 -1.129017 -1.708341 -1.735000 7 8 0 1.061857 -0.894138 -1.034498 8 16 0 1.666870 0.165114 -0.242844 9 8 0 1.954694 1.509901 -0.656434 10 6 0 0.072285 -0.086431 1.532374 11 1 0 0.561918 0.376815 2.377870 12 6 0 -1.358599 0.110473 -0.505375 13 6 0 -2.316487 0.649904 -1.276628 14 1 0 -2.755633 1.620131 -1.084575 15 1 0 -2.731917 0.164484 -2.147456 16 6 0 -0.795205 0.770247 0.698361 17 6 0 -1.094863 2.031594 1.044940 18 1 0 -0.667180 2.526538 1.902476 19 1 0 -1.752892 2.669047 0.475277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2803968 1.0868454 0.9129524 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0413564407 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982268 -0.065048 0.021145 0.174562 Ang= -21.61 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) = 0.145216191441E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000472088 0.008614936 0.010072717 2 6 -0.009706830 -0.007480194 0.016215778 3 6 -0.007368088 -0.006502341 -0.013595964 4 1 0.001473365 -0.000975017 -0.001094649 5 1 0.003992068 0.000734713 -0.000210602 6 1 0.003341107 0.000350581 -0.003105589 7 8 0.000157384 0.002682017 -0.007527240 8 16 0.008201622 0.006282434 -0.007681593 9 8 -0.002388288 -0.007344756 0.008472077 10 6 -0.003843836 0.000002969 0.000046976 11 1 0.000853286 0.003760579 0.001896340 12 6 0.000321225 -0.001727807 -0.005585991 13 6 0.002315854 0.000888389 0.001048111 14 1 0.000286276 -0.000051793 -0.000249453 15 1 0.000422126 -0.000205459 -0.000010863 16 6 -0.000501251 -0.000150584 0.001048624 17 6 0.003336916 0.000972795 -0.000947142 18 1 -0.001000562 0.000046959 0.001471943 19 1 -0.000364463 0.000101577 -0.000263479 ------------------------------------------------------------------- Cartesian Forces: Max 0.016215778 RMS 0.004895667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013689966 RMS 0.002978627 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.43D-02 DEPred=-2.34D-02 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 6.55D-01 DXNew= 1.4270D+00 1.9662D+00 Trust test= 6.10D-01 RLast= 6.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00905 0.01330 0.01352 0.01482 Eigenvalues --- 0.01708 0.01854 0.02235 0.02895 0.02948 Eigenvalues --- 0.02967 0.02970 0.03002 0.03091 0.03710 Eigenvalues --- 0.10885 0.13644 0.15147 0.15214 0.15910 Eigenvalues --- 0.15996 0.16000 0.16000 0.16001 0.16016 Eigenvalues --- 0.20596 0.22552 0.23213 0.24335 0.24845 Eigenvalues --- 0.24974 0.29379 0.30444 0.31889 0.32880 Eigenvalues --- 0.33372 0.34263 0.35473 0.35749 0.35856 Eigenvalues --- 0.35875 0.35924 0.36011 0.36115 0.38090 Eigenvalues --- 0.55509 0.58646 0.59112 0.936101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15815794D-02 EMin= 3.44324051D-03 Quartic linear search produced a step of -0.02543. Iteration 1 RMS(Cart)= 0.09053168 RMS(Int)= 0.03254608 Iteration 2 RMS(Cart)= 0.08028206 RMS(Int)= 0.00658743 Iteration 3 RMS(Cart)= 0.00526628 RMS(Int)= 0.00459693 Iteration 4 RMS(Cart)= 0.00007809 RMS(Int)= 0.00459685 Iteration 5 RMS(Cart)= 0.00000149 RMS(Int)= 0.00459685 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00459685 Iteration 1 RMS(Cart)= 0.00207916 RMS(Int)= 0.00045604 Iteration 2 RMS(Cart)= 0.00020748 RMS(Int)= 0.00047607 Iteration 3 RMS(Cart)= 0.00002069 RMS(Int)= 0.00048016 Iteration 4 RMS(Cart)= 0.00000206 RMS(Int)= 0.00048059 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00048063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66240 0.01369 -0.00051 0.03973 0.03718 2.69959 R2 2.06207 0.00002 -0.00005 0.00152 0.00147 2.06355 R3 2.60524 0.00187 0.00052 0.00189 0.00211 2.60735 R4 2.62776 -0.00547 -0.00091 0.02803 0.02528 2.65304 R5 2.05097 0.00174 -0.00031 0.01361 0.01330 2.06427 R6 3.77945 0.00515 0.00000 0.00000 0.00000 3.77945 R7 2.80813 0.00002 -0.00043 0.01101 0.00871 2.81684 R8 2.05213 -0.00034 -0.00023 0.00315 0.00292 2.05506 R9 2.74809 0.00110 -0.00262 0.09289 0.09145 2.83954 R10 2.71382 -0.01062 0.00002 -0.00851 -0.00848 2.70533 R11 4.53431 0.00285 0.00000 0.00000 0.00000 4.53431 R12 2.04335 0.00403 -0.00018 0.01862 0.01844 2.06179 R13 2.79144 -0.00215 -0.00024 0.00323 0.00317 2.79461 R14 2.53770 -0.00271 -0.00006 -0.00452 -0.00458 2.53312 R15 2.80400 0.00225 -0.00011 0.01661 0.01494 2.81894 R16 2.04499 -0.00020 0.00001 -0.00095 -0.00094 2.04405 R17 2.04104 0.00002 0.00002 -0.00037 -0.00035 2.04069 R18 2.53597 0.00029 0.00008 0.00079 0.00087 2.53685 R19 2.03815 0.00072 -0.00003 0.00283 0.00280 2.04095 R20 2.03869 0.00045 -0.00001 0.00176 0.00175 2.04044 A1 2.08816 -0.00098 0.00032 -0.00967 -0.00934 2.07882 A2 2.09976 -0.00025 0.00024 0.00082 -0.00076 2.09900 A3 2.09281 0.00114 -0.00051 0.00443 0.00368 2.09649 A4 2.11193 0.00216 -0.00035 0.01816 0.01561 2.12754 A5 1.56679 0.00201 0.00083 0.00270 -0.00393 1.56286 A6 2.05782 0.00138 -0.00143 0.03017 0.03151 2.08932 A7 1.75042 -0.00268 0.00190 -0.06607 -0.05303 1.69740 A8 2.04980 -0.00231 -0.00007 -0.01412 -0.01763 2.03217 A9 1.72954 -0.00232 0.00118 -0.02353 -0.03030 1.69925 A10 2.06224 -0.00176 0.00039 0.00288 -0.00002 2.06222 A11 2.11433 -0.00037 0.00044 -0.01644 -0.01523 2.09911 A12 2.10218 0.00208 -0.00073 0.01105 0.01218 2.11436 A13 2.06131 0.00049 -0.00048 0.04503 0.01157 2.07288 A14 2.22520 0.00831 -0.00185 0.06102 0.05917 2.28437 A15 2.09469 0.00182 0.00005 0.01329 0.01192 2.10661 A16 2.09545 -0.00037 -0.00101 0.01827 0.01801 2.11346 A17 2.04761 -0.00104 0.00041 -0.01245 -0.01358 2.03403 A18 2.09272 -0.00093 -0.00018 -0.00240 -0.00104 2.09168 A19 2.02416 0.00210 0.00042 0.00314 -0.00014 2.02402 A20 2.16294 -0.00112 -0.00023 0.00003 0.00204 2.16498 A21 2.15038 0.00036 -0.00003 0.00257 0.00252 2.15290 A22 2.16142 -0.00062 0.00003 -0.00423 -0.00422 2.15720 A23 1.97137 0.00026 0.00000 0.00170 0.00168 1.97306 A24 2.00771 0.00028 0.00000 0.01227 0.01140 2.01911 A25 2.12989 -0.00188 0.00009 -0.01894 -0.01844 2.11145 A26 2.14440 0.00163 -0.00021 0.00770 0.00786 2.15226 A27 2.15091 0.00024 0.00005 0.00113 0.00103 2.15195 A28 2.15940 -0.00013 0.00001 -0.00079 -0.00094 2.15846 A29 1.97203 -0.00005 -0.00005 0.00088 0.00068 1.97271 D1 -2.99695 0.00026 -0.00168 0.02315 0.02221 -2.97474 D2 0.04398 -0.00023 -0.00003 -0.00460 -0.00694 0.03704 D3 0.06939 -0.00094 0.00107 -0.04435 -0.04504 0.02435 D4 3.11032 -0.00144 0.00273 -0.07210 -0.07419 3.03613 D5 -3.04045 0.00035 -0.00153 0.03056 0.03079 -3.00966 D6 0.42883 -0.00089 0.00009 -0.03396 -0.03126 0.39757 D7 0.02568 -0.00095 0.00122 -0.03773 -0.03771 -0.01202 D8 -2.78822 -0.00219 0.00284 -0.10225 -0.09976 -2.88798 D9 2.95693 -0.00047 0.00214 0.01003 0.00702 2.96395 D10 -0.08473 0.00016 0.00047 0.03922 0.03809 -0.04664 D11 1.17861 0.00117 -0.00054 0.08366 0.07026 1.24887 D12 -1.86305 0.00181 -0.00221 0.11285 0.10133 -1.76172 D13 -0.56988 0.00260 -0.00211 0.10617 0.10450 -0.46537 D14 2.67165 0.00323 -0.00378 0.13537 0.13557 2.80722 D15 -1.46027 0.00689 0.00183 0.35615 0.35770 -1.10257 D16 2.70199 0.00455 0.00169 0.34407 0.34724 3.04922 D17 0.60358 0.00847 0.00066 0.38537 0.38675 0.99034 D18 -2.48861 -0.00144 0.00217 -0.10179 -0.10243 -2.59105 D19 0.56829 -0.00093 0.00230 -0.09213 -0.09067 0.47762 D20 0.28158 0.00248 -0.00201 -0.00233 -0.00345 0.27813 D21 -2.94470 0.00299 -0.00187 0.00733 0.00831 -2.93639 D22 2.14350 -0.00277 0.00096 -0.09822 -0.08669 2.05682 D23 -1.08278 -0.00227 0.00109 -0.08856 -0.07492 -1.15771 D24 -1.74784 0.00658 0.01281 0.01254 0.02535 -1.72250 D25 -0.39693 0.00108 0.00021 0.04069 0.03846 -0.35847 D26 2.69370 0.00175 -0.00134 0.06313 0.06106 2.75476 D27 3.06372 -0.00065 0.00186 -0.02667 -0.02552 3.03820 D28 -0.12883 0.00002 0.00032 -0.00422 -0.00292 -0.13175 D29 3.05567 0.00063 0.00029 0.01173 0.01295 3.06862 D30 -0.08172 0.00020 0.00035 -0.00100 0.00027 -0.08145 D31 0.00586 -0.00008 0.00012 0.00112 0.00031 0.00617 D32 -3.13153 -0.00051 0.00017 -0.01162 -0.01237 3.13928 D33 -0.08931 0.00054 -0.00135 0.01898 0.01976 -0.06955 D34 3.10372 -0.00002 0.00019 -0.00281 -0.00257 3.10114 D35 2.96379 0.00109 -0.00120 0.02895 0.03190 2.99569 D36 -0.12637 0.00053 0.00034 0.00716 0.00957 -0.11680 D37 0.08667 -0.00172 0.00112 -0.04723 -0.04700 0.03966 D38 -3.10209 -0.00028 0.00125 -0.01313 -0.01277 -3.11486 D39 -3.10990 -0.00104 -0.00053 -0.02297 -0.02262 -3.13252 D40 -0.01547 0.00040 -0.00040 0.01113 0.01162 -0.00385 Item Value Threshold Converged? Maximum Force 0.013699 0.000450 NO RMS Force 0.002946 0.000300 NO Maximum Displacement 1.072238 0.001800 NO RMS Displacement 0.157749 0.001200 NO Predicted change in Energy=-9.083770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001851 -1.069983 1.499992 2 6 0 -0.947232 -1.581414 -0.677688 3 6 0 -0.396817 -2.039787 0.529770 4 1 0 0.572712 -1.394889 2.372332 5 1 0 -0.163675 -3.091573 0.678166 6 1 0 -1.121187 -2.250425 -1.523513 7 8 0 0.860042 -0.932320 -1.236652 8 16 0 1.521446 0.149072 -0.429808 9 8 0 1.604791 1.561737 -0.646401 10 6 0 -0.182420 0.275264 1.254915 11 1 0 0.227992 1.026114 1.931809 12 6 0 -1.644288 -0.264479 -0.718959 13 6 0 -2.664924 -0.076237 -1.567330 14 1 0 -3.252056 0.831650 -1.599156 15 1 0 -2.981369 -0.810042 -2.293657 16 6 0 -1.197029 0.743066 0.286048 17 6 0 -1.691700 1.989343 0.351175 18 1 0 -1.361881 2.721164 1.073743 19 1 0 -2.449876 2.368196 -0.317783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.429940 0.000000 3 C 1.428561 1.403929 0.000000 4 H 1.091982 3.412865 2.179660 0.000000 5 H 2.188520 2.175519 1.087489 2.508227 0.000000 6 H 3.434565 1.092363 2.187476 4.333457 2.543964 7 O 2.871351 2.000000 2.434425 3.649835 3.062171 8 S 2.742151 3.024962 3.064576 3.337050 3.816938 9 O 3.755311 4.048851 4.284949 4.349664 5.151237 10 C 1.379749 2.786959 2.435418 2.146685 3.415930 11 H 2.152029 3.871670 3.428680 2.484784 4.322079 12 C 2.877908 1.490607 2.503443 3.968501 3.483768 13 C 4.184218 2.451017 3.660282 5.267074 4.515612 14 H 4.879430 3.461819 4.574917 5.946348 5.487802 15 H 4.833109 2.709997 4.020438 5.894489 4.687912 16 C 2.489602 2.528713 2.905857 3.472091 3.990743 17 C 3.680675 3.789867 4.235859 4.545951 5.315778 18 H 4.051450 4.663863 4.888139 4.729787 5.948117 19 H 4.597428 4.241095 4.935961 5.525719 6.002309 6 7 8 9 10 6 H 0.000000 7 O 2.396864 0.000000 8 S 3.733267 1.502618 0.000000 9 O 4.767899 2.668964 1.431601 0.000000 10 C 3.870407 2.958529 2.399453 2.909319 0.000000 11 H 4.949267 3.778108 2.831866 2.971470 1.091055 12 C 2.205657 2.643045 3.205699 3.727847 2.514868 13 C 2.666859 3.642473 4.344008 4.664925 3.775108 14 H 3.747734 4.489137 4.961815 5.002972 4.228233 15 H 2.475500 3.986057 4.966807 5.419562 4.648050 16 C 3.498749 3.058933 2.873218 3.064290 1.478842 17 C 4.670714 4.191503 3.784288 3.470570 2.456164 18 H 5.614300 4.860330 4.146070 3.619987 2.721466 19 H 4.954882 4.763747 4.550655 4.147130 3.463394 11 12 13 14 15 11 H 0.000000 12 C 3.492512 0.000000 13 C 4.672057 1.340472 0.000000 14 H 4.961479 2.135688 1.081663 0.000000 15 H 5.614805 2.136609 1.079888 1.802985 0.000000 16 C 2.195297 1.491719 2.502195 2.790158 3.500127 17 C 2.666727 2.495425 2.982355 2.752954 4.061396 18 H 2.477331 3.493937 4.061851 3.779870 5.141161 19 H 3.746041 2.782246 2.753700 2.155548 3.779915 16 17 18 19 16 C 0.000000 17 C 1.342441 0.000000 18 H 2.135536 1.080022 0.000000 19 H 2.138992 1.079752 1.801295 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399579 -0.968330 1.670854 2 6 0 -0.813861 -1.518458 -0.361271 3 6 0 -0.129613 -1.955447 0.784094 4 1 0 1.065945 -1.281308 2.477344 5 1 0 0.101888 -3.007404 0.933846 6 1 0 -1.099911 -2.206187 -1.160309 7 8 0 0.923491 -0.921378 -1.151906 8 16 0 1.695636 0.167559 -0.462074 9 8 0 1.776148 1.571941 -0.727989 10 6 0 0.209889 0.373343 1.410781 11 1 0 0.711635 1.133545 2.011401 12 6 0 -1.488403 -0.189217 -0.356673 13 6 0 -2.600614 -0.003053 -1.081376 14 1 0 -3.171837 0.915390 -1.068749 15 1 0 -3.014769 -0.749450 -1.742834 16 6 0 -0.906146 0.835563 0.557673 17 6 0 -1.368168 2.092923 0.645588 18 1 0 -0.941225 2.836964 1.301766 19 1 0 -2.194998 2.469061 0.061862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3346298 1.0525034 0.8873050 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4680877169 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990905 0.106243 -0.048181 -0.067076 Ang= 15.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.134766365246E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003123212 -0.001656377 -0.005131263 2 6 0.004086092 -0.004809355 0.022901452 3 6 -0.011751795 0.009098862 -0.012150623 4 1 -0.001562945 -0.001032231 -0.000445886 5 1 0.000243108 0.003093610 -0.000936629 6 1 0.003068186 0.000576429 0.001835304 7 8 0.016679046 0.028732555 0.013954032 8 16 -0.015626444 -0.015809045 -0.020035551 9 8 0.001454911 -0.005513159 -0.002273865 10 6 0.000412921 -0.006471746 0.000156699 11 1 -0.001427612 0.000254033 0.000334419 12 6 0.004513130 -0.003093254 0.004563000 13 6 0.001206048 0.001733873 -0.000327437 14 1 0.000245364 0.000020773 -0.000288189 15 1 -0.000245951 -0.000317693 0.000026392 16 6 0.001034906 -0.003476883 -0.001341632 17 6 0.000575559 -0.001358042 -0.000798014 18 1 -0.000058470 -0.000036117 0.000214615 19 1 0.000277158 0.000063768 -0.000256823 ------------------------------------------------------------------- Cartesian Forces: Max 0.028732555 RMS 0.007664645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033112840 RMS 0.005518495 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.04D-03 DEPred=-9.08D-03 R= 1.15D-01 Trust test= 1.15D-01 RLast= 7.29D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00693 0.00876 0.01284 0.01361 0.01429 Eigenvalues --- 0.01680 0.01854 0.02214 0.02472 0.02940 Eigenvalues --- 0.02948 0.02971 0.02978 0.03182 0.05211 Eigenvalues --- 0.10352 0.12998 0.15367 0.15770 0.15908 Eigenvalues --- 0.15990 0.16000 0.16000 0.16003 0.17620 Eigenvalues --- 0.20871 0.22727 0.23079 0.24690 0.24854 Eigenvalues --- 0.25007 0.29819 0.30405 0.32750 0.32894 Eigenvalues --- 0.33614 0.34853 0.35595 0.35750 0.35867 Eigenvalues --- 0.35912 0.35999 0.36005 0.37719 0.39336 Eigenvalues --- 0.56970 0.58631 0.59795 0.918161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.38700140D-03 EMin= 6.92902603D-03 Quartic linear search produced a step of -0.44632. Iteration 1 RMS(Cart)= 0.09010633 RMS(Int)= 0.00398373 Iteration 2 RMS(Cart)= 0.00572968 RMS(Int)= 0.00159032 Iteration 3 RMS(Cart)= 0.00002218 RMS(Int)= 0.00159027 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00159027 Iteration 1 RMS(Cart)= 0.00072961 RMS(Int)= 0.00016133 Iteration 2 RMS(Cart)= 0.00007603 RMS(Int)= 0.00016870 Iteration 3 RMS(Cart)= 0.00000792 RMS(Int)= 0.00017027 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00017044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69959 -0.01088 -0.01660 0.02264 0.00650 2.70609 R2 2.06355 -0.00087 -0.00066 -0.00013 -0.00078 2.06276 R3 2.60735 -0.00725 -0.00094 -0.01581 -0.01712 2.59022 R4 2.65304 -0.02209 -0.01128 -0.06181 -0.07226 2.58078 R5 2.06427 -0.00226 -0.00594 0.00114 -0.00479 2.05947 R6 3.77945 0.00340 0.00000 0.00000 0.00000 3.77945 R7 2.81684 -0.00769 -0.00389 -0.01629 -0.01949 2.79735 R8 2.05506 -0.00307 -0.00130 -0.00300 -0.00431 2.05075 R9 2.83954 -0.03311 -0.04082 -0.05314 -0.09440 2.74514 R10 2.70533 -0.00501 0.00379 -0.01628 -0.01250 2.69284 R11 4.53431 0.00439 0.00000 0.00000 0.00000 4.53431 R12 2.06179 -0.00015 -0.00823 0.00973 0.00150 2.06330 R13 2.79461 -0.00301 -0.00141 -0.00569 -0.00692 2.78768 R14 2.53312 -0.00034 0.00204 -0.00308 -0.00104 2.53209 R15 2.81894 -0.00580 -0.00667 -0.00261 -0.00842 2.81052 R16 2.04405 -0.00011 0.00042 -0.00072 -0.00030 2.04374 R17 2.04069 0.00027 0.00016 0.00019 0.00034 2.04103 R18 2.53685 -0.00157 -0.00039 -0.00086 -0.00125 2.53560 R19 2.04095 0.00010 -0.00125 0.00205 0.00080 2.04174 R20 2.04044 -0.00001 -0.00078 0.00101 0.00023 2.04067 A1 2.07882 -0.00019 0.00417 -0.01857 -0.01440 2.06443 A2 2.09900 -0.00211 0.00034 -0.00724 -0.00645 2.09255 A3 2.09649 0.00205 -0.00164 0.01745 0.01580 2.11229 A4 2.12754 -0.00522 -0.00697 0.00851 0.00222 2.12976 A5 1.56286 0.01239 0.00176 0.05208 0.05692 1.61978 A6 2.08932 0.00226 -0.01406 0.02939 0.01470 2.10403 A7 1.69740 -0.00128 0.02367 -0.08157 -0.06214 1.63526 A8 2.03217 0.00300 0.00787 -0.01032 -0.00275 2.02942 A9 1.69925 -0.01200 0.01352 -0.07040 -0.05499 1.64426 A10 2.06222 0.00455 0.00001 0.00021 0.00166 2.06388 A11 2.09911 -0.00266 0.00680 -0.01792 -0.01180 2.08731 A12 2.11436 -0.00201 -0.00544 0.01129 0.00468 2.11904 A13 2.07288 0.00239 -0.00516 -0.01412 -0.00832 2.06456 A14 2.28437 -0.00454 -0.02641 0.04594 0.01954 2.30391 A15 2.10661 0.00164 -0.00532 0.01221 0.00742 2.11403 A16 2.11346 -0.00163 -0.00804 0.00761 -0.00066 2.11281 A17 2.03403 -0.00021 0.00606 -0.01255 -0.00582 2.02821 A18 2.09168 0.00272 0.00046 0.00651 0.00605 2.09773 A19 2.02402 -0.00285 0.00006 -0.00401 -0.00297 2.02105 A20 2.16498 0.00017 -0.00091 0.00097 -0.00095 2.16403 A21 2.15290 0.00011 -0.00112 0.00251 0.00139 2.15429 A22 2.15720 -0.00009 0.00188 -0.00383 -0.00195 2.15525 A23 1.97306 -0.00003 -0.00075 0.00123 0.00048 1.97354 A24 2.01911 -0.00078 -0.00509 -0.00395 -0.00853 2.01057 A25 2.11145 0.00094 0.00823 -0.00121 0.00674 2.11819 A26 2.15226 -0.00018 -0.00351 0.00588 0.00210 2.15436 A27 2.15195 -0.00005 -0.00046 0.00046 0.00003 2.15198 A28 2.15846 -0.00003 0.00042 -0.00068 -0.00023 2.15823 A29 1.97271 0.00009 -0.00030 0.00053 0.00026 1.97296 D1 -2.97474 -0.00096 -0.00991 0.02453 0.01387 -2.96087 D2 0.03704 -0.00216 0.00310 -0.02985 -0.02610 0.01094 D3 0.02435 -0.00283 0.02010 -0.04082 -0.02025 0.00409 D4 3.03613 -0.00403 0.03311 -0.09520 -0.06022 2.97590 D5 -3.00966 0.00107 -0.01374 0.03142 0.01701 -2.99265 D6 0.39757 0.00200 0.01395 0.00070 0.01362 0.41118 D7 -0.01202 -0.00101 0.01683 -0.03757 -0.02060 -0.03262 D8 -2.88798 -0.00008 0.04453 -0.06828 -0.02399 -2.91197 D9 2.96395 -0.00106 -0.00314 -0.05918 -0.06042 2.90354 D10 -0.04664 0.00019 -0.01700 -0.00202 -0.01840 -0.06503 D11 1.24887 -0.00690 -0.03136 0.00374 -0.02306 1.22581 D12 -1.76172 -0.00565 -0.04523 0.06090 0.01896 -1.74276 D13 -0.46537 -0.00036 -0.04664 0.05281 0.00587 -0.45950 D14 2.80722 0.00089 -0.06051 0.10997 0.04789 2.85511 D15 -1.10257 -0.00761 -0.15965 0.05711 -0.10301 -1.20558 D16 3.04922 -0.00405 -0.15498 0.04669 -0.10717 2.94205 D17 0.99034 -0.00432 -0.17262 0.08974 -0.08538 0.90495 D18 -2.59105 0.00128 0.04572 -0.07973 -0.03307 -2.62411 D19 0.47762 0.00183 0.04047 -0.02921 0.01160 0.48922 D20 0.27813 0.00061 0.00154 0.02890 0.03015 0.30828 D21 -2.93639 0.00116 -0.00371 0.07942 0.07482 -2.86157 D22 2.05682 -0.00655 0.03869 -0.10436 -0.06916 1.98766 D23 -1.15771 -0.00600 0.03344 -0.05384 -0.02448 -1.18219 D24 -1.72250 -0.00639 -0.01131 -0.07912 -0.09043 -1.81293 D25 -0.35847 0.00111 -0.01717 0.02164 0.00522 -0.35325 D26 2.75476 0.00032 -0.02725 0.04881 0.02182 2.77658 D27 3.03820 0.00172 0.01139 -0.01133 0.00009 3.03830 D28 -0.13175 0.00093 0.00130 0.01584 0.01670 -0.11506 D29 3.06862 0.00054 -0.00578 0.03878 0.03273 3.10136 D30 -0.08145 0.00049 -0.00012 0.02506 0.02467 -0.05678 D31 0.00617 0.00007 -0.00014 -0.01585 -0.01572 -0.00955 D32 3.13928 0.00001 0.00552 -0.02958 -0.02379 3.11549 D33 -0.06955 -0.00179 -0.00882 -0.00230 -0.01172 -0.08127 D34 3.10114 -0.00100 0.00115 -0.03004 -0.02879 3.07236 D35 2.99569 -0.00110 -0.01424 0.05083 0.03517 3.03086 D36 -0.11680 -0.00031 -0.00427 0.02309 0.01810 -0.09870 D37 0.03966 0.00027 0.02098 -0.05223 -0.03105 0.00861 D38 -3.11486 0.00011 0.00570 -0.02045 -0.01455 -3.12940 D39 -3.13252 -0.00059 0.01009 -0.02311 -0.01321 3.13745 D40 -0.00385 -0.00075 -0.00518 0.00868 0.00329 -0.00056 Item Value Threshold Converged? Maximum Force 0.033102 0.000450 NO RMS Force 0.005550 0.000300 NO Maximum Displacement 0.417974 0.001800 NO RMS Displacement 0.089986 0.001200 NO Predicted change in Energy=-5.157999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041332 -1.107832 1.546044 2 6 0 -0.948201 -1.599273 -0.622648 3 6 0 -0.433339 -2.063323 0.554079 4 1 0 0.524787 -1.461567 2.409699 5 1 0 -0.172139 -3.108583 0.684013 6 1 0 -1.062800 -2.240728 -1.496217 7 8 0 0.817243 -0.876982 -1.223900 8 16 0 1.367141 0.269729 -0.521831 9 8 0 1.450087 1.649643 -0.867583 10 6 0 -0.192566 0.232296 1.301158 11 1 0 0.223080 0.980359 1.979225 12 6 0 -1.628339 -0.285747 -0.680357 13 6 0 -2.605445 -0.071478 -1.571840 14 1 0 -3.161251 0.854071 -1.635765 15 1 0 -2.908962 -0.799368 -2.309811 16 6 0 -1.179844 0.719827 0.319453 17 6 0 -1.636178 1.981115 0.355366 18 1 0 -1.311562 2.708822 1.085041 19 1 0 -2.366002 2.373477 -0.337123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401489 0.000000 3 C 1.432001 1.365691 0.000000 4 H 1.091567 3.373986 2.173348 0.000000 5 H 2.182478 2.141881 1.085209 2.485228 0.000000 6 H 3.403263 1.089826 2.152071 4.287622 2.509952 7 O 2.909128 2.000000 2.476402 3.691925 3.098234 8 S 2.856147 2.977270 3.137266 3.507251 3.903388 9 O 3.956462 4.045644 4.399378 4.612633 5.261159 10 C 1.370687 2.761640 2.426101 2.147703 3.397464 11 H 2.148977 3.846575 3.424314 2.497866 4.307345 12 C 2.855044 1.480293 2.472171 3.945497 3.456939 13 C 4.167722 2.445727 3.633872 5.251985 4.498207 14 H 4.868970 3.455850 4.555010 5.942629 5.478941 15 H 4.815192 2.707573 3.991010 5.873918 4.667511 16 C 2.478119 2.513849 2.891062 3.468915 3.975563 17 C 3.674621 3.774785 4.224191 4.554351 5.306265 18 H 4.048809 4.648431 4.881246 4.745423 5.941490 19 H 4.590199 4.227816 4.920836 5.532563 5.992390 6 7 8 9 10 6 H 0.000000 7 O 2.338487 0.000000 8 S 3.627180 1.452664 0.000000 9 O 4.673839 2.628933 1.424987 0.000000 10 C 3.833857 2.937027 2.399453 3.067673 0.000000 11 H 4.909948 3.750034 2.840626 3.171404 1.091849 12 C 2.192580 2.574076 3.050669 3.641084 2.501243 13 C 2.662915 3.533368 4.123151 4.461566 3.764091 14 H 3.741758 4.358279 4.699856 4.742096 4.221992 15 H 2.479469 3.881988 4.756564 5.203747 4.634894 16 C 3.474945 2.986653 2.719831 3.031526 1.475178 17 C 4.645544 4.084370 3.566265 3.336242 2.457012 18 H 5.587738 4.766656 3.963163 3.544193 2.726177 19 H 4.932821 4.635181 4.289083 3.920185 3.463011 11 12 13 14 15 11 H 0.000000 12 C 3.479102 0.000000 13 C 4.660148 1.339922 0.000000 14 H 4.953565 2.135840 1.081503 0.000000 15 H 5.601156 2.135164 1.080069 1.803289 0.000000 16 C 2.188816 1.487262 2.497096 2.786911 3.494400 17 C 2.663695 2.492278 2.977707 2.749669 4.056382 18 H 2.478361 3.490619 4.057489 3.776802 5.136546 19 H 3.742939 2.780905 2.749485 2.151160 3.775348 16 17 18 19 16 C 0.000000 17 C 1.341782 0.000000 18 H 2.135316 1.080443 0.000000 19 H 2.138369 1.079876 1.801901 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136828 -1.310115 1.580507 2 6 0 -0.990363 -1.352283 -0.539590 3 6 0 -0.486595 -2.047088 0.522754 4 1 0 0.688993 -1.864556 2.341576 5 1 0 -0.407531 -3.129260 0.504590 6 1 0 -1.277366 -1.844687 -1.468508 7 8 0 0.829841 -0.864327 -1.209481 8 16 0 1.622346 0.071070 -0.430250 9 8 0 1.925854 1.450726 -0.617388 10 6 0 0.210331 0.056767 1.509695 11 1 0 0.798359 0.628441 2.230490 12 6 0 -1.427862 0.052896 -0.380418 13 6 0 -2.410215 0.543850 -1.148100 14 1 0 -2.795243 1.549914 -1.051995 15 1 0 -2.888714 -0.019083 -1.935941 16 6 0 -0.739526 0.828267 0.685856 17 6 0 -0.960202 2.132462 0.911151 18 1 0 -0.461597 2.692760 1.688851 19 1 0 -1.654377 2.729632 0.338752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2919295 1.1040543 0.9291459 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2094313409 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994863 -0.070480 0.009759 0.072007 Ang= -11.62 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) = 0.903538993055E-02 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002922517 -0.003063202 -0.001740134 2 6 -0.010683070 -0.003771526 -0.005841210 3 6 0.003157924 -0.002413048 0.011421049 4 1 -0.001908090 0.000086188 0.000450352 5 1 0.000171708 -0.000127446 0.000884476 6 1 -0.000526981 -0.002045119 -0.000432254 7 8 0.007905690 0.007048612 -0.003582214 8 16 0.005409361 0.001421554 -0.005487415 9 8 0.000380686 -0.002356404 0.000419204 10 6 -0.001293576 0.001607148 0.005073690 11 1 -0.001002433 -0.000554069 0.000761174 12 6 -0.000998008 0.003343337 -0.000211758 13 6 -0.000093294 0.001916718 -0.001195269 14 1 -0.000092095 -0.000172569 0.000000207 15 1 -0.000598374 -0.000397240 0.000265601 16 6 -0.002051985 -0.000359693 -0.001008975 17 6 -0.001196225 -0.000381412 0.000817225 18 1 0.000232891 0.000095189 -0.000328326 19 1 0.000263355 0.000122981 -0.000265424 ------------------------------------------------------------------- Cartesian Forces: Max 0.011421049 RMS 0.003214663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011314998 RMS 0.002079485 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.44D-03 DEPred=-5.16D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 2.4000D+00 9.4080D-01 Trust test= 8.61D-01 RLast= 3.14D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00772 0.00873 0.01302 0.01365 0.01435 Eigenvalues --- 0.01681 0.01864 0.02245 0.02507 0.02936 Eigenvalues --- 0.02950 0.02968 0.02978 0.03198 0.05407 Eigenvalues --- 0.10563 0.13270 0.14997 0.15523 0.15699 Eigenvalues --- 0.15989 0.16000 0.16000 0.16001 0.16602 Eigenvalues --- 0.20850 0.22629 0.23062 0.24504 0.24798 Eigenvalues --- 0.25111 0.29818 0.31180 0.32800 0.33107 Eigenvalues --- 0.33524 0.34407 0.35637 0.35749 0.35867 Eigenvalues --- 0.35911 0.36003 0.36031 0.37839 0.42674 Eigenvalues --- 0.56851 0.58740 0.59757 0.916361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39772649D-03 EMin= 7.71641514D-03 Quartic linear search produced a step of -0.11121. Iteration 1 RMS(Cart)= 0.04775141 RMS(Int)= 0.00155112 Iteration 2 RMS(Cart)= 0.00168518 RMS(Int)= 0.00032371 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00032371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032371 Iteration 1 RMS(Cart)= 0.00010113 RMS(Int)= 0.00002207 Iteration 2 RMS(Cart)= 0.00001049 RMS(Int)= 0.00002307 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00002328 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70609 -0.00222 -0.00072 -0.01054 -0.01123 2.69485 R2 2.06276 -0.00066 0.00009 -0.00197 -0.00188 2.06088 R3 2.59022 0.00203 0.00190 -0.00099 0.00113 2.59136 R4 2.58078 0.01131 0.00804 0.01829 0.02613 2.60691 R5 2.05947 0.00161 0.00053 0.00075 0.00129 2.06076 R6 3.77945 0.01065 0.00000 0.00000 0.00000 3.77945 R7 2.79735 0.00394 0.00217 0.00616 0.00811 2.80546 R8 2.05075 0.00027 0.00048 -0.00108 -0.00060 2.05015 R9 2.74514 -0.00015 0.01050 -0.03057 -0.02001 2.72512 R10 2.69284 -0.00236 0.00139 -0.00164 -0.00025 2.69259 R11 4.53431 0.00773 0.00000 0.00000 0.00000 4.53431 R12 2.06330 -0.00029 -0.00017 -0.00408 -0.00425 2.05905 R13 2.78768 0.00286 0.00077 0.00692 0.00772 2.79540 R14 2.53209 0.00141 0.00012 0.00294 0.00306 2.53514 R15 2.81052 -0.00054 0.00094 -0.00364 -0.00292 2.80759 R16 2.04374 -0.00010 0.00003 -0.00017 -0.00014 2.04361 R17 2.04103 0.00025 -0.00004 0.00079 0.00075 2.04178 R18 2.53560 0.00009 0.00014 0.00002 0.00016 2.53576 R19 2.04174 -0.00009 -0.00009 -0.00063 -0.00072 2.04102 R20 2.04067 0.00004 -0.00003 -0.00021 -0.00024 2.04043 A1 2.06443 -0.00009 0.00160 0.00484 0.00568 2.07010 A2 2.09255 0.00045 0.00072 -0.00109 -0.00050 2.09205 A3 2.11229 -0.00018 -0.00176 0.00542 0.00288 2.11517 A4 2.12976 0.00002 -0.00025 -0.01004 -0.01051 2.11925 A5 1.61978 0.00035 -0.00633 0.02412 0.01737 1.63714 A6 2.10403 -0.00078 -0.00163 -0.00877 -0.01038 2.09364 A7 1.63526 0.00123 0.00691 0.00998 0.01756 1.65281 A8 2.02942 0.00074 0.00031 0.01425 0.01455 2.04397 A9 1.64426 -0.00154 0.00612 -0.01388 -0.00791 1.63635 A10 2.06388 -0.00084 -0.00018 0.00302 0.00280 2.06668 A11 2.08731 -0.00057 0.00131 -0.00322 -0.00199 2.08532 A12 2.11904 0.00137 -0.00052 0.00225 0.00175 2.12079 A13 2.06456 0.00127 0.00093 0.01398 0.01339 2.07795 A14 2.30391 0.00024 -0.00217 -0.00944 -0.01161 2.29230 A15 2.11403 -0.00081 -0.00082 -0.00835 -0.01038 2.10365 A16 2.11281 0.00064 0.00007 -0.00685 -0.00720 2.10560 A17 2.02821 -0.00012 0.00065 -0.00253 -0.00314 2.02506 A18 2.09773 0.00171 -0.00067 0.00696 0.00641 2.10415 A19 2.02105 -0.00098 0.00033 -0.00367 -0.00351 2.01754 A20 2.16403 -0.00074 0.00011 -0.00330 -0.00306 2.16098 A21 2.15429 0.00011 -0.00015 0.00032 0.00010 2.15439 A22 2.15525 0.00002 0.00022 0.00086 0.00101 2.15626 A23 1.97354 -0.00012 -0.00005 -0.00090 -0.00102 1.97251 A24 2.01057 0.00135 0.00095 0.00464 0.00567 2.01625 A25 2.11819 -0.00028 -0.00075 0.00194 0.00116 2.11935 A26 2.15436 -0.00107 -0.00023 -0.00660 -0.00687 2.14749 A27 2.15198 0.00008 0.00000 0.00024 0.00014 2.15212 A28 2.15823 -0.00004 0.00003 0.00000 -0.00007 2.15817 A29 1.97296 -0.00004 -0.00003 -0.00017 -0.00029 1.97267 D1 -2.96087 -0.00092 -0.00154 -0.04598 -0.04751 -3.00838 D2 0.01094 -0.00103 0.00290 -0.03247 -0.02979 -0.01885 D3 0.00409 0.00020 0.00225 0.01225 0.01436 0.01845 D4 2.97590 0.00010 0.00670 0.02576 0.03208 3.00798 D5 -2.99265 -0.00115 -0.00189 -0.06567 -0.06732 -3.05998 D6 0.41118 0.00022 -0.00151 0.01577 0.01425 0.42544 D7 -0.03262 0.00002 0.00229 -0.00590 -0.00355 -0.03617 D8 -2.91197 0.00138 0.00267 0.07555 0.07802 -2.83395 D9 2.90354 -0.00017 0.00672 0.00184 0.00811 2.91165 D10 -0.06503 0.00014 0.00205 -0.01137 -0.00961 -0.07464 D11 1.22581 -0.00185 0.00256 -0.02412 -0.02220 1.20361 D12 -1.74276 -0.00154 -0.00211 -0.03733 -0.03992 -1.78269 D13 -0.45950 -0.00017 -0.00065 -0.02136 -0.02201 -0.48151 D14 2.85511 0.00014 -0.00533 -0.03457 -0.03973 2.81538 D15 -1.20558 0.00155 0.01146 0.08332 0.09496 -1.11062 D16 2.94205 0.00137 0.01192 0.08985 0.10142 3.04347 D17 0.90495 0.00065 0.00950 0.07585 0.08563 0.99059 D18 -2.62411 -0.00026 0.00368 0.00072 0.00432 -2.61979 D19 0.48922 -0.00038 -0.00129 0.00034 -0.00097 0.48825 D20 0.30828 -0.00034 -0.00335 -0.02399 -0.02744 0.28084 D21 -2.86157 -0.00046 -0.00832 -0.02436 -0.03273 -2.89430 D22 1.98766 0.00036 0.00769 -0.01797 -0.00984 1.97782 D23 -1.18219 0.00024 0.00272 -0.01834 -0.01513 -1.19732 D24 -1.81293 -0.00108 0.01006 -0.14975 -0.13969 -1.95262 D25 -0.35325 -0.00081 -0.00058 -0.03439 -0.03511 -0.38836 D26 2.77658 -0.00086 -0.00243 -0.03598 -0.03848 2.73810 D27 3.03830 0.00060 -0.00001 0.04403 0.04396 3.08226 D28 -0.11506 0.00055 -0.00186 0.04245 0.04059 -0.07446 D29 3.10136 -0.00017 -0.00364 -0.00299 -0.00660 3.09475 D30 -0.05678 0.00055 -0.00274 0.01939 0.01667 -0.04011 D31 -0.00955 -0.00004 0.00175 -0.00260 -0.00087 -0.01042 D32 3.11549 0.00068 0.00265 0.01978 0.02240 3.13790 D33 -0.08127 0.00020 0.00130 0.02335 0.02469 -0.05658 D34 3.07236 0.00024 0.00320 0.02491 0.02806 3.10042 D35 3.03086 0.00011 -0.00391 0.02315 0.01938 3.05024 D36 -0.09870 0.00016 -0.00201 0.02470 0.02275 -0.07595 D37 0.00861 0.00036 0.00345 0.01506 0.01847 0.02709 D38 -3.12940 -0.00032 0.00162 -0.01102 -0.00944 -3.13885 D39 3.13745 0.00032 0.00147 0.01343 0.01494 -3.13079 D40 -0.00056 -0.00035 -0.00037 -0.01266 -0.01298 -0.01354 Item Value Threshold Converged? Maximum Force 0.011325 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.336620 0.001800 NO RMS Displacement 0.047720 0.001200 NO Predicted change in Energy=-8.412385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017569 -1.091760 1.531506 2 6 0 -0.940606 -1.592590 -0.637816 3 6 0 -0.420852 -2.049978 0.555383 4 1 0 0.508259 -1.441617 2.420578 5 1 0 -0.183318 -3.097796 0.705856 6 1 0 -1.066591 -2.255589 -1.494416 7 8 0 0.805093 -0.844680 -1.264846 8 16 0 1.411836 0.233388 -0.523761 9 8 0 1.628218 1.601163 -0.859291 10 6 0 -0.172032 0.247126 1.278613 11 1 0 0.201071 0.990099 1.982895 12 6 0 -1.633040 -0.280428 -0.690289 13 6 0 -2.617738 -0.063756 -1.575248 14 1 0 -3.181062 0.857966 -1.626106 15 1 0 -2.934345 -0.793273 -2.306664 16 6 0 -1.189844 0.719859 0.314872 17 6 0 -1.681515 1.967098 0.371917 18 1 0 -1.355542 2.700642 1.094545 19 1 0 -2.426044 2.348587 -0.310726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.410142 0.000000 3 C 1.426056 1.379519 0.000000 4 H 1.090570 3.387591 2.170783 0.000000 5 H 2.175627 2.155130 1.084891 2.482232 0.000000 6 H 3.407514 1.090506 2.158919 4.297659 2.516085 7 O 2.925305 2.000000 2.503781 3.745236 3.152325 8 S 2.832550 2.980132 3.120425 3.505884 3.892719 9 O 3.959339 4.104628 4.419369 4.611980 5.273668 10 C 1.371287 2.765494 2.421086 2.149124 3.393623 11 H 2.141423 3.852511 3.415647 2.489814 4.299939 12 C 2.864329 1.484584 2.480404 3.951077 3.462438 13 C 4.179665 2.455379 3.648421 5.257089 4.509461 14 H 4.876436 3.464330 4.564404 5.939260 5.483846 15 H 4.829930 2.720102 4.011018 5.883764 4.685537 16 C 2.477174 2.513395 2.884647 3.462590 3.967424 17 C 3.670146 3.773577 4.214241 4.539985 5.292378 18 H 4.045172 4.648127 4.871624 4.731852 5.928496 19 H 4.585908 4.224498 4.911039 5.516865 5.977152 6 7 8 9 10 6 H 0.000000 7 O 2.355115 0.000000 8 S 3.644143 1.442073 0.000000 9 O 4.747622 2.612310 1.424855 0.000000 10 C 3.841029 2.935302 2.399453 3.105632 0.000000 11 H 4.922718 3.778768 2.884768 3.238545 1.089601 12 C 2.206524 2.567682 3.092412 3.768920 2.507874 13 C 2.686396 3.524481 4.175092 4.616568 3.771293 14 H 3.765973 4.349591 4.764449 4.926411 4.226674 15 H 2.507313 3.882193 4.808541 5.352121 4.644029 16 C 3.484538 2.987151 2.776455 3.177552 1.479261 17 C 4.657512 4.094913 3.657432 3.550228 2.461491 18 H 5.599146 4.775393 4.045322 3.732178 2.730259 19 H 4.944458 4.641933 4.387342 4.158919 3.467377 11 12 13 14 15 11 H 0.000000 12 C 3.481971 0.000000 13 C 4.660117 1.341540 0.000000 14 H 4.947845 2.137303 1.081430 0.000000 15 H 5.604603 2.137539 1.080465 1.802947 0.000000 16 C 2.188602 1.485714 2.495093 2.784136 3.493609 17 C 2.663440 2.486364 2.965187 2.733296 4.045247 18 H 2.477532 3.485601 4.045100 3.758978 5.125259 19 H 3.742716 2.772118 2.730414 2.126553 3.756783 16 17 18 19 16 C 0.000000 17 C 1.341864 0.000000 18 H 2.135145 1.080063 0.000000 19 H 2.138297 1.079749 1.801306 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169766 -1.247791 1.604622 2 6 0 -0.928983 -1.393369 -0.535552 3 6 0 -0.409110 -2.037636 0.567953 4 1 0 0.693077 -1.754108 2.416491 5 1 0 -0.303566 -3.116991 0.596951 6 1 0 -1.187988 -1.939563 -1.443182 7 8 0 0.862795 -0.806797 -1.202983 8 16 0 1.645897 0.101035 -0.401629 9 8 0 2.021548 1.459043 -0.613557 10 6 0 0.179102 0.119250 1.497202 11 1 0 0.684848 0.729758 2.244686 12 6 0 -1.444620 -0.006891 -0.409902 13 6 0 -2.439408 0.425035 -1.199564 14 1 0 -2.878524 1.410087 -1.119940 15 1 0 -2.888955 -0.176357 -1.976506 16 6 0 -0.819108 0.816335 0.657047 17 6 0 -1.138552 2.101900 0.871241 18 1 0 -0.679687 2.707035 1.639219 19 1 0 -1.862820 2.644616 0.282384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3076771 1.0642390 0.9116912 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0929939550 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 0.010727 0.009981 -0.017860 Ang= 2.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.876345032162E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001017417 -0.002604463 0.000631365 2 6 -0.007808954 -0.005597425 0.005895532 3 6 -0.001176480 -0.000095501 -0.002018285 4 1 0.000376551 0.000180699 -0.000303948 5 1 0.000398579 0.000075826 -0.000463604 6 1 -0.000129430 -0.000149353 -0.000063281 7 8 0.002835092 -0.002713522 -0.006290743 8 16 0.008157640 0.010061757 -0.002306994 9 8 -0.000861887 -0.001992330 0.002033021 10 6 -0.006311485 0.002073063 0.004979804 11 1 0.001479214 0.001011473 -0.000568479 12 6 0.000248139 -0.000364921 -0.001589655 13 6 0.000592277 -0.000193705 0.000756391 14 1 0.000252140 -0.000001451 -0.000194515 15 1 0.000234206 -0.000024793 -0.000004531 16 6 0.001999824 0.000114371 -0.000975481 17 6 0.001425019 0.000319525 -0.000038179 18 1 -0.000303700 -0.000019551 0.000260020 19 1 -0.000389329 -0.000079697 0.000261564 ------------------------------------------------------------------- Cartesian Forces: Max 0.010061757 RMS 0.002847462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009475031 RMS 0.001819833 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -2.72D-04 DEPred=-8.41D-04 R= 3.23D-01 Trust test= 3.23D-01 RLast= 2.85D-01 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00848 0.00967 0.01299 0.01359 0.01665 Eigenvalues --- 0.01740 0.01933 0.02175 0.02745 0.02943 Eigenvalues --- 0.02951 0.02963 0.03018 0.03203 0.06158 Eigenvalues --- 0.10798 0.11125 0.13280 0.15117 0.15802 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16324 Eigenvalues --- 0.20804 0.22550 0.23097 0.24380 0.24942 Eigenvalues --- 0.25168 0.29797 0.32483 0.32882 0.33513 Eigenvalues --- 0.34042 0.35606 0.35748 0.35866 0.35910 Eigenvalues --- 0.35991 0.36009 0.37719 0.39516 0.44962 Eigenvalues --- 0.56908 0.58840 0.59808 0.910741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.24199254D-04 EMin= 8.47897595D-03 Quartic linear search produced a step of -0.39548. Iteration 1 RMS(Cart)= 0.04407359 RMS(Int)= 0.00081152 Iteration 2 RMS(Cart)= 0.00100167 RMS(Int)= 0.00010321 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00010321 Iteration 1 RMS(Cart)= 0.00002415 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69485 0.00027 0.00444 -0.00327 0.00115 2.69600 R2 2.06088 -0.00012 0.00075 -0.00178 -0.00103 2.05984 R3 2.59136 0.00234 -0.00045 0.00428 0.00375 2.59511 R4 2.60691 -0.00214 -0.01033 0.01422 0.00394 2.61086 R5 2.06076 0.00016 -0.00051 0.00379 0.00328 2.06404 R6 3.77945 0.00921 0.00000 0.00000 0.00000 3.77945 R7 2.80546 -0.00059 -0.00321 0.00532 0.00218 2.80763 R8 2.05015 -0.00005 0.00024 -0.00051 -0.00027 2.04988 R9 2.72512 0.00948 0.00791 0.00887 0.01677 2.74190 R10 2.69259 -0.00252 0.00010 -0.00452 -0.00442 2.68817 R11 4.53431 0.00456 0.00000 0.00000 0.00000 4.53431 R12 2.05905 0.00083 0.00168 0.00205 0.00373 2.06278 R13 2.79540 -0.00111 -0.00305 0.00372 0.00067 2.79607 R14 2.53514 -0.00119 -0.00121 0.00014 -0.00107 2.53407 R15 2.80759 0.00103 0.00116 0.00010 0.00133 2.80892 R16 2.04361 -0.00012 0.00005 -0.00049 -0.00044 2.04317 R17 2.04178 -0.00005 -0.00030 0.00050 0.00021 2.04199 R18 2.53576 -0.00004 -0.00006 -0.00034 -0.00040 2.53535 R19 2.04102 0.00007 0.00028 0.00017 0.00045 2.04148 R20 2.04043 0.00007 0.00009 0.00031 0.00040 2.04083 A1 2.07010 0.00023 -0.00224 0.00050 -0.00143 2.06867 A2 2.09205 -0.00026 0.00020 -0.00080 -0.00061 2.09145 A3 2.11517 -0.00009 -0.00114 0.00187 0.00107 2.11623 A4 2.11925 -0.00070 0.00416 -0.00555 -0.00137 2.11788 A5 1.63714 0.00323 -0.00687 0.02210 0.01539 1.65254 A6 2.09364 0.00091 0.00411 0.00185 0.00594 2.09958 A7 1.65281 0.00052 -0.00694 0.00278 -0.00436 1.64845 A8 2.04397 -0.00007 -0.00576 0.00594 0.00010 2.04408 A9 1.63635 -0.00453 0.00313 -0.03516 -0.03201 1.60434 A10 2.06668 0.00016 -0.00111 0.00112 -0.00004 2.06664 A11 2.08532 0.00008 0.00079 -0.00440 -0.00354 2.08178 A12 2.12079 -0.00026 -0.00069 0.00365 0.00299 2.12378 A13 2.07795 0.00073 -0.00530 0.01391 0.00897 2.08692 A14 2.29230 0.00308 0.00459 0.00883 0.01343 2.30572 A15 2.10365 0.00074 0.00411 0.00033 0.00482 2.10847 A16 2.10560 -0.00029 0.00285 0.00078 0.00368 2.10928 A17 2.02506 -0.00001 0.00124 -0.00237 -0.00076 2.02431 A18 2.10415 -0.00024 -0.00254 0.00609 0.00346 2.10761 A19 2.01754 -0.00018 0.00139 -0.00505 -0.00372 2.01382 A20 2.16098 0.00043 0.00121 -0.00038 0.00073 2.16171 A21 2.15439 0.00014 -0.00004 0.00122 0.00120 2.15560 A22 2.15626 -0.00025 -0.00040 -0.00118 -0.00155 2.15471 A23 1.97251 0.00011 0.00041 -0.00008 0.00035 1.97287 A24 2.01625 0.00009 -0.00224 0.00566 0.00337 2.01961 A25 2.11935 -0.00110 -0.00046 -0.00477 -0.00520 2.11414 A26 2.14749 0.00100 0.00272 -0.00098 0.00176 2.14925 A27 2.15212 0.00008 -0.00005 0.00063 0.00060 2.15272 A28 2.15817 0.00001 0.00003 -0.00027 -0.00022 2.15794 A29 1.97267 -0.00008 0.00011 -0.00036 -0.00022 1.97246 D1 -3.00838 0.00005 0.01879 -0.02651 -0.00769 -3.01607 D2 -0.01885 -0.00015 0.01178 -0.02350 -0.01163 -0.03048 D3 0.01845 -0.00109 -0.00568 -0.01106 -0.01667 0.00178 D4 3.00798 -0.00129 -0.01269 -0.00805 -0.02061 2.98736 D5 -3.05998 0.00141 0.02662 -0.00475 0.02185 -3.03813 D6 0.42544 -0.00007 -0.00564 -0.00001 -0.00562 0.41982 D7 -0.03617 0.00026 0.00140 0.01101 0.01244 -0.02374 D8 -2.83395 -0.00122 -0.03086 0.01576 -0.01503 -2.84897 D9 2.91165 0.00028 -0.00321 -0.00173 -0.00479 2.90686 D10 -0.07464 0.00046 0.00380 -0.00406 -0.00015 -0.07479 D11 1.20361 -0.00225 0.00878 -0.01800 -0.00906 1.19455 D12 -1.78269 -0.00207 0.01579 -0.02034 -0.00441 -1.78710 D13 -0.48151 0.00099 0.00870 0.00961 0.01831 -0.46320 D14 2.81538 0.00117 0.01571 0.00727 0.02295 2.83834 D15 -1.11062 -0.00053 -0.03755 0.01351 -0.02405 -1.13468 D16 3.04347 -0.00034 -0.04011 0.01571 -0.02424 3.01924 D17 0.99059 0.00024 -0.03387 0.01386 -0.02020 0.97038 D18 -2.61979 -0.00018 -0.00171 -0.02090 -0.02262 -2.64242 D19 0.48825 0.00011 0.00038 0.00026 0.00060 0.48885 D20 0.28084 0.00040 0.01085 -0.01164 -0.00073 0.28011 D21 -2.89430 0.00068 0.01294 0.00952 0.02250 -2.87180 D22 1.97782 -0.00140 0.00389 -0.02615 -0.02232 1.95550 D23 -1.19732 -0.00111 0.00598 -0.00500 0.00090 -1.19642 D24 -1.95262 0.00219 0.05525 0.01405 0.06930 -1.88332 D25 -0.38836 0.00113 0.01388 0.00981 0.02375 -0.36461 D26 2.73810 0.00075 0.01522 0.00359 0.01886 2.75696 D27 3.08226 -0.00044 -0.01739 0.01387 -0.00346 3.07880 D28 -0.07446 -0.00081 -0.01605 0.00766 -0.00835 -0.08282 D29 3.09475 0.00040 0.00261 0.01535 0.01798 3.11273 D30 -0.04011 0.00002 -0.00659 0.02357 0.01699 -0.02312 D31 -0.01042 0.00010 0.00035 -0.00754 -0.00721 -0.01763 D32 3.13790 -0.00028 -0.00886 0.00068 -0.00819 3.12970 D33 -0.05658 -0.00070 -0.00977 -0.01032 -0.02006 -0.07663 D34 3.10042 -0.00030 -0.01110 -0.00396 -0.01499 3.08543 D35 3.05024 -0.00042 -0.00766 0.01174 0.00403 3.05428 D36 -0.07595 -0.00002 -0.00900 0.01810 0.00910 -0.06685 D37 0.02709 -0.00012 -0.00731 0.00179 -0.00551 0.02158 D38 -3.13885 0.00060 0.00373 0.00167 0.00541 -3.13344 D39 -3.13079 -0.00054 -0.00591 -0.00485 -0.01076 -3.14156 D40 -0.01354 0.00019 0.00513 -0.00497 0.00015 -0.01339 Item Value Threshold Converged? Maximum Force 0.009452 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.264858 0.001800 NO RMS Displacement 0.044346 0.001200 NO Predicted change in Energy=-4.488908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027204 -1.113193 1.549598 2 6 0 -0.948765 -1.610403 -0.623715 3 6 0 -0.424652 -2.070237 0.569052 4 1 0 0.494559 -1.465547 2.439407 5 1 0 -0.175128 -3.115568 0.716359 6 1 0 -1.066214 -2.271574 -1.485141 7 8 0 0.773786 -0.822985 -1.266205 8 16 0 1.363650 0.291316 -0.548120 9 8 0 1.488062 1.672284 -0.865936 10 6 0 -0.173118 0.228083 1.293543 11 1 0 0.212669 0.975291 1.989525 12 6 0 -1.631566 -0.292225 -0.683697 13 6 0 -2.600351 -0.061974 -1.581834 14 1 0 -3.143827 0.870378 -1.647727 15 1 0 -2.921967 -0.791367 -2.311346 16 6 0 -1.172200 0.709297 0.313983 17 6 0 -1.637053 1.967064 0.358250 18 1 0 -1.305482 2.697507 1.081830 19 1 0 -2.370823 2.358312 -0.330824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412423 0.000000 3 C 1.426664 1.381606 0.000000 4 H 1.090023 3.389231 2.169983 0.000000 5 H 2.173862 2.158666 1.084748 2.477891 0.000000 6 H 3.410429 1.092243 2.161445 4.299740 2.520509 7 O 2.941862 2.000000 2.521916 3.771262 3.175994 8 S 2.882280 2.994914 3.165917 3.573123 3.946341 9 O 3.986190 4.095464 4.441185 4.664582 5.309744 10 C 1.373272 2.767226 2.422898 2.151088 3.393103 11 H 2.147752 3.855355 3.420404 2.497908 4.301914 12 C 2.869769 1.485735 2.487438 3.956118 3.471691 13 C 4.187125 2.458325 3.659658 5.264870 4.526349 14 H 4.885773 3.467156 4.577689 5.949711 5.503621 15 H 4.836333 2.722581 4.021043 5.890401 4.702557 16 C 2.481779 2.512013 2.889584 3.467774 3.973116 17 C 3.674085 3.773097 4.220681 4.545085 5.300812 18 H 4.046509 4.646958 4.875468 4.734361 5.933221 19 H 4.591283 4.225959 4.920305 5.523268 5.990078 6 7 8 9 10 6 H 0.000000 7 O 2.352008 0.000000 8 S 3.653854 1.450948 0.000000 9 O 4.739382 2.626170 1.422518 0.000000 10 C 3.842784 2.924667 2.399453 3.083599 0.000000 11 H 4.924527 3.761439 2.869185 3.204073 1.091577 12 C 2.209017 2.531153 3.054540 3.691149 2.511428 13 C 2.691702 3.473263 4.111773 4.498363 3.774041 14 H 3.770248 4.284942 4.675660 4.765358 4.229506 15 H 2.513454 3.840822 4.758958 5.254249 4.646577 16 C 3.483342 2.937983 2.710805 3.065378 1.479617 17 C 4.657252 4.029314 3.554413 3.369253 2.458034 18 H 5.598066 4.714921 3.945979 3.556509 2.724908 19 H 4.946745 4.569918 4.273871 3.955751 3.465018 11 12 13 14 15 11 H 0.000000 12 C 3.486246 0.000000 13 C 4.663003 1.340973 0.000000 14 H 4.950421 2.137272 1.081197 0.000000 15 H 5.607540 2.136239 1.080574 1.803055 0.000000 16 C 2.189989 1.486415 2.495716 2.785959 3.493713 17 C 2.658221 2.487985 2.967973 2.738071 4.048047 18 H 2.468748 3.487394 4.048027 3.764093 5.128246 19 H 3.737806 2.774233 2.734134 2.132069 3.761210 16 17 18 19 16 C 0.000000 17 C 1.341650 0.000000 18 H 2.135493 1.080303 0.000000 19 H 2.138159 1.079961 1.801554 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039587 -1.379490 1.549559 2 6 0 -1.094039 -1.274653 -0.577337 3 6 0 -0.638202 -2.037570 0.480493 4 1 0 0.503682 -1.988842 2.325094 5 1 0 -0.651624 -3.121763 0.448475 6 1 0 -1.420440 -1.736416 -1.511806 7 8 0 0.733521 -0.827203 -1.255434 8 16 0 1.622498 -0.021259 -0.439698 9 8 0 2.072335 1.322778 -0.561223 10 6 0 0.221565 -0.018953 1.508315 11 1 0 0.819909 0.488297 2.267408 12 6 0 -1.426059 0.159814 -0.378653 13 6 0 -2.353286 0.760722 -1.138501 14 1 0 -2.647897 1.793700 -1.015413 15 1 0 -2.886964 0.260710 -1.933997 16 6 0 -0.676329 0.842789 0.708030 17 6 0 -0.807230 2.150029 0.980084 18 1 0 -0.263991 2.649646 1.768961 19 1 0 -1.455532 2.814089 0.427774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2903984 1.0935459 0.9274539 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.7983541378 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998079 -0.028336 -0.010048 0.054179 Ang= -7.10 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) = 0.843944929568E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376014 -0.000124915 -0.001606633 2 6 -0.005676697 -0.005684706 0.006588020 3 6 -0.001710976 0.002391216 -0.003792511 4 1 0.000249323 0.000375811 -0.000036862 5 1 -0.000146690 0.000019419 -0.000679493 6 1 -0.000501842 0.000287937 0.000892591 7 8 0.006514564 0.002999819 -0.003156913 8 16 0.004362041 0.000755421 -0.003284016 9 8 0.000183649 -0.000510831 0.000403094 10 6 -0.004462689 0.001043241 0.004131856 11 1 0.000356614 -0.000349046 -0.000465162 12 6 0.001300170 -0.000639059 -0.001021588 13 6 0.000128390 -0.000557242 0.000695641 14 1 0.000166860 0.000001580 -0.000077521 15 1 0.000118993 0.000013225 0.000039228 16 6 -0.000230780 -0.000629637 0.001121145 17 6 -0.000139999 0.000543651 0.000222790 18 1 -0.000035021 0.000034835 -0.000057805 19 1 -0.000099896 0.000029281 0.000084139 ------------------------------------------------------------------- Cartesian Forces: Max 0.006588020 RMS 0.002186136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008575559 RMS 0.001386433 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.24D-04 DEPred=-4.49D-04 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.4000D+00 3.7205D-01 Trust test= 7.22D-01 RLast= 1.24D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00792 0.00868 0.01341 0.01420 0.01665 Eigenvalues --- 0.01735 0.01933 0.02314 0.02761 0.02933 Eigenvalues --- 0.02951 0.02960 0.03022 0.03231 0.05945 Eigenvalues --- 0.10848 0.12254 0.15228 0.15248 0.15792 Eigenvalues --- 0.15996 0.15999 0.16001 0.16016 0.16864 Eigenvalues --- 0.20856 0.22598 0.23979 0.24881 0.25143 Eigenvalues --- 0.26321 0.30349 0.32479 0.32927 0.33469 Eigenvalues --- 0.34205 0.35568 0.35748 0.35865 0.35910 Eigenvalues --- 0.36000 0.36066 0.37618 0.41447 0.48021 Eigenvalues --- 0.57583 0.59296 0.60014 0.903081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.33033959D-04 EMin= 7.92450057D-03 Quartic linear search produced a step of -0.22638. Iteration 1 RMS(Cart)= 0.02206122 RMS(Int)= 0.00034030 Iteration 2 RMS(Cart)= 0.00039492 RMS(Int)= 0.00006415 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006415 Iteration 1 RMS(Cart)= 0.00003010 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000683 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69600 -0.00009 -0.00026 -0.00081 -0.00108 2.69492 R2 2.05984 -0.00003 0.00023 -0.00059 -0.00035 2.05949 R3 2.59511 -0.00002 -0.00085 0.00081 -0.00003 2.59508 R4 2.61086 -0.00600 -0.00089 -0.01121 -0.01213 2.59873 R5 2.06404 -0.00082 -0.00074 -0.00070 -0.00144 2.06260 R6 3.77945 0.00858 0.00000 0.00000 0.00000 3.77945 R7 2.80763 -0.00077 -0.00049 -0.00171 -0.00222 2.80541 R8 2.04988 -0.00014 0.00006 -0.00069 -0.00063 2.04925 R9 2.74190 0.00112 -0.00380 0.00564 0.00186 2.74376 R10 2.68817 -0.00057 0.00100 -0.00234 -0.00134 2.68683 R11 4.53431 0.00515 0.00000 0.00000 0.00000 4.53431 R12 2.06278 -0.00041 -0.00085 0.00017 -0.00068 2.06210 R13 2.79607 -0.00161 -0.00015 -0.00163 -0.00180 2.79427 R14 2.53407 -0.00083 0.00024 -0.00108 -0.00084 2.53323 R15 2.80892 -0.00002 -0.00030 0.00064 0.00030 2.80922 R16 2.04317 -0.00008 0.00010 -0.00037 -0.00027 2.04290 R17 2.04199 -0.00007 -0.00005 0.00003 -0.00002 2.04197 R18 2.53535 0.00067 0.00009 0.00071 0.00080 2.53615 R19 2.04148 -0.00003 -0.00010 0.00005 -0.00005 2.04143 R20 2.04083 0.00002 -0.00009 0.00016 0.00007 2.04090 A1 2.06867 -0.00008 0.00032 0.00025 0.00058 2.06925 A2 2.09145 0.00088 0.00014 0.00121 0.00135 2.09280 A3 2.11623 -0.00077 -0.00024 -0.00123 -0.00147 2.11476 A4 2.11788 0.00039 0.00031 -0.00281 -0.00251 2.11537 A5 1.65254 -0.00191 -0.00348 0.00755 0.00393 1.65647 A6 2.09958 0.00023 -0.00134 0.00307 0.00179 2.10137 A7 1.64845 0.00045 0.00099 0.00370 0.00486 1.65332 A8 2.04408 -0.00065 -0.00002 0.00026 0.00025 2.04432 A9 1.60434 0.00167 0.00725 -0.01396 -0.00681 1.59754 A10 2.06664 -0.00015 0.00001 0.00145 0.00141 2.06805 A11 2.08178 0.00083 0.00080 0.00044 0.00124 2.08302 A12 2.12378 -0.00069 -0.00068 -0.00293 -0.00358 2.12020 A13 2.08692 0.00052 -0.00203 0.00449 0.00201 2.08893 A14 2.30572 0.00096 -0.00304 0.00761 0.00457 2.31030 A15 2.10847 0.00022 -0.00109 0.00330 0.00220 2.11066 A16 2.10928 -0.00072 -0.00083 -0.00102 -0.00182 2.10746 A17 2.02431 0.00058 0.00017 0.00264 0.00281 2.02711 A18 2.10761 -0.00102 -0.00078 -0.00071 -0.00146 2.10614 A19 2.01382 0.00112 0.00084 0.00090 0.00172 2.01554 A20 2.16171 -0.00010 -0.00017 -0.00017 -0.00029 2.16142 A21 2.15560 0.00002 -0.00027 0.00057 0.00029 2.15589 A22 2.15471 -0.00009 0.00035 -0.00093 -0.00058 2.15413 A23 1.97287 0.00008 -0.00008 0.00038 0.00030 1.97316 A24 2.01961 -0.00122 -0.00076 -0.00024 -0.00103 2.01859 A25 2.11414 0.00044 0.00118 -0.00137 -0.00018 2.11396 A26 2.14925 0.00079 -0.00040 0.00160 0.00122 2.15046 A27 2.15272 0.00005 -0.00013 0.00043 0.00030 2.15301 A28 2.15794 0.00004 0.00005 0.00010 0.00016 2.15810 A29 1.97246 -0.00009 0.00005 -0.00049 -0.00043 1.97202 D1 -3.01607 0.00046 0.00174 0.00044 0.00219 -3.01387 D2 -0.03048 0.00027 0.00263 -0.00717 -0.00458 -0.03506 D3 0.00178 0.00064 0.00377 0.00251 0.00626 0.00804 D4 2.98736 0.00044 0.00467 -0.00510 -0.00051 2.98685 D5 -3.03813 0.00010 -0.00495 0.01197 0.00703 -3.03110 D6 0.41982 -0.00027 0.00127 -0.00694 -0.00564 0.41418 D7 -0.02374 0.00034 -0.00282 0.01420 0.01136 -0.01237 D8 -2.84897 -0.00004 0.00340 -0.00471 -0.00130 -2.85028 D9 2.90686 0.00014 0.00108 0.00309 0.00411 2.91097 D10 -0.07479 0.00020 0.00003 0.01056 0.01057 -0.06422 D11 1.19455 0.00075 0.00205 -0.00555 -0.00367 1.19088 D12 -1.78710 0.00080 0.00100 0.00192 0.00279 -1.78431 D13 -0.46320 -0.00009 -0.00415 0.00583 0.00169 -0.46151 D14 2.83834 -0.00004 -0.00520 0.01330 0.00815 2.84649 D15 -1.13468 0.00117 0.00545 0.04149 0.04693 -1.08775 D16 3.01924 0.00098 0.00549 0.04272 0.04818 3.06741 D17 0.97038 0.00142 0.00457 0.04364 0.04828 1.01866 D18 -2.64242 0.00001 0.00512 -0.01211 -0.00703 -2.64944 D19 0.48885 -0.00030 -0.00014 -0.01013 -0.01027 0.47858 D20 0.28011 -0.00009 0.00016 -0.00990 -0.00972 0.27040 D21 -2.87180 -0.00040 -0.00509 -0.00792 -0.01296 -2.88476 D22 1.95550 0.00122 0.00505 -0.01294 -0.00774 1.94775 D23 -1.19642 0.00091 -0.00020 -0.01095 -0.01099 -1.20740 D24 -1.88332 -0.00015 -0.01569 -0.03021 -0.04590 -1.92922 D25 -0.36461 -0.00003 -0.00538 0.00264 -0.00277 -0.36738 D26 2.75696 0.00026 -0.00427 0.00188 -0.00240 2.75456 D27 3.07880 -0.00034 0.00078 -0.01556 -0.01480 3.06400 D28 -0.08282 -0.00005 0.00189 -0.01632 -0.01443 -0.09724 D29 3.11273 -0.00002 -0.00407 0.00684 0.00278 3.11551 D30 -0.02312 -0.00021 -0.00385 0.00370 -0.00014 -0.02326 D31 -0.01763 0.00030 0.00163 0.00467 0.00629 -0.01134 D32 3.12970 0.00011 0.00186 0.00153 0.00338 3.13308 D33 -0.07663 0.00096 0.00454 0.00670 0.01127 -0.06537 D34 3.08543 0.00066 0.00339 0.00752 0.01091 3.09634 D35 3.05428 0.00064 -0.00091 0.00875 0.00790 3.06218 D36 -0.06685 0.00034 -0.00206 0.00957 0.00754 -0.05930 D37 0.02158 -0.00013 0.00125 -0.00101 0.00022 0.02180 D38 -3.13344 -0.00005 -0.00123 0.00350 0.00226 -3.13117 D39 -3.14156 0.00016 0.00244 -0.00186 0.00060 -3.14096 D40 -0.01339 0.00025 -0.00003 0.00266 0.00264 -0.01075 Item Value Threshold Converged? Maximum Force 0.005982 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.132851 0.001800 NO RMS Displacement 0.022073 0.001200 NO Predicted change in Energy=-1.528115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021143 -1.104211 1.540083 2 6 0 -0.954342 -1.609161 -0.620941 3 6 0 -0.424920 -2.062754 0.564432 4 1 0 0.508031 -1.453997 2.426293 5 1 0 -0.169859 -3.106941 0.707882 6 1 0 -1.079445 -2.275744 -1.476130 7 8 0 0.758473 -0.814592 -1.280428 8 16 0 1.381783 0.267078 -0.539086 9 8 0 1.558363 1.648339 -0.826282 10 6 0 -0.174516 0.236771 1.286945 11 1 0 0.220779 0.986201 1.974590 12 6 0 -1.636029 -0.291873 -0.683930 13 6 0 -2.604125 -0.065154 -1.583043 14 1 0 -3.146445 0.867323 -1.654140 15 1 0 -2.924456 -0.797464 -2.310179 16 6 0 -1.180930 0.712103 0.313476 17 6 0 -1.654992 1.966702 0.362563 18 1 0 -1.325585 2.698307 1.085916 19 1 0 -2.396263 2.353524 -0.321019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.407459 0.000000 3 C 1.426091 1.375188 0.000000 4 H 1.089836 3.383525 2.169679 0.000000 5 H 2.173845 2.150472 1.084418 2.478849 0.000000 6 H 3.404414 1.091481 2.153523 4.292347 2.507617 7 O 2.940572 2.000000 2.522268 3.769793 3.173333 8 S 2.858597 2.997408 3.148023 3.538222 3.917465 9 O 3.958668 4.119121 4.431671 4.615943 5.287069 10 C 1.373257 2.766880 2.423333 2.150042 3.393486 11 H 2.148754 3.854035 3.420759 2.498223 4.302436 12 C 2.866005 1.484559 2.482179 3.952343 3.465748 13 C 4.183939 2.455887 3.653900 5.262050 4.519564 14 H 4.884416 3.464937 4.573194 5.949257 5.498544 15 H 4.831959 2.719140 4.013978 5.886184 4.693632 16 C 2.479651 2.512518 2.886929 3.465339 3.970254 17 C 3.672400 3.774253 4.217860 4.542999 5.297803 18 H 4.045612 4.648168 4.873484 4.732905 5.931233 19 H 4.589208 4.227525 4.916678 5.520857 5.986000 6 7 8 9 10 6 H 0.000000 7 O 2.356101 0.000000 8 S 3.660825 1.451934 0.000000 9 O 4.772710 2.629087 1.421810 0.000000 10 C 3.842683 2.926985 2.399453 3.075894 0.000000 11 H 4.923244 3.758605 2.860705 3.173711 1.091218 12 C 2.207513 2.522437 3.072556 3.740164 2.509947 13 C 2.687524 3.458366 4.133725 4.564542 3.772398 14 H 3.766039 4.268124 4.701967 4.840512 4.228468 15 H 2.506993 3.824218 4.776370 5.317853 4.644471 16 C 3.484282 2.938131 2.737227 3.111159 1.478665 17 C 4.659442 4.032348 3.594954 3.440982 2.457428 18 H 5.600523 4.720524 3.985141 3.616088 2.724799 19 H 4.949588 4.572722 4.321394 4.048660 3.464441 11 12 13 14 15 11 H 0.000000 12 C 3.485532 0.000000 13 C 4.662850 1.340528 0.000000 14 H 4.951768 2.136913 1.081055 0.000000 15 H 5.606532 2.135498 1.080563 1.803103 0.000000 16 C 2.190711 1.486574 2.495275 2.785472 3.493171 17 C 2.660551 2.489311 2.968952 2.738641 4.049160 18 H 2.472304 3.488539 4.049040 3.765096 5.129353 19 H 3.740094 2.776290 2.736040 2.132787 3.763572 16 17 18 19 16 C 0.000000 17 C 1.342074 0.000000 18 H 2.136023 1.080276 0.000000 19 H 2.138663 1.079999 1.801304 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098229 -1.323814 1.572730 2 6 0 -1.056909 -1.321388 -0.539499 3 6 0 -0.563770 -2.034086 0.528218 4 1 0 0.594562 -1.894376 2.357494 5 1 0 -0.531364 -3.117981 0.519079 6 1 0 -1.376764 -1.822777 -1.454722 7 8 0 0.741661 -0.811935 -1.250556 8 16 0 1.629286 0.005043 -0.442607 9 8 0 2.081068 1.346773 -0.573749 10 6 0 0.221973 0.041946 1.500454 11 1 0 0.812358 0.591346 2.235548 12 6 0 -1.441021 0.103552 -0.378506 13 6 0 -2.392403 0.646840 -1.150986 14 1 0 -2.724226 1.671478 -1.057763 15 1 0 -2.908552 0.104107 -1.929861 16 6 0 -0.717835 0.844277 0.688373 17 6 0 -0.906056 2.150280 0.933508 18 1 0 -0.381455 2.690991 1.707732 19 1 0 -1.588232 2.772168 0.372893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3002529 1.0812034 0.9216726 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6197491064 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 0.012417 -0.000391 -0.015788 Ang= 2.30 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) = 0.829148559723E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548510 0.000742608 0.000251215 2 6 -0.008498864 -0.004116584 0.001836127 3 6 0.000745820 -0.000375030 0.000717057 4 1 0.000404869 0.000225974 0.000063051 5 1 -0.000033632 -0.000500390 -0.000001773 6 1 -0.000497195 0.000187782 -0.000034447 7 8 0.008075602 0.003868330 -0.002537138 8 16 0.003429196 0.000137566 -0.004634518 9 8 -0.000093443 -0.000234777 0.000339730 10 6 -0.003560202 0.000064552 0.004177424 11 1 0.000032191 -0.000243522 -0.000120197 12 6 0.000669807 0.000284325 -0.000656934 13 6 -0.000257139 -0.000205192 0.000106546 14 1 0.000044260 0.000005720 -0.000045360 15 1 0.000066386 0.000039251 -0.000024463 16 6 -0.000031181 0.000221585 0.000459769 17 6 0.000115247 -0.000042211 0.000063142 18 1 -0.000006646 -0.000026076 -0.000035337 19 1 -0.000056567 -0.000033911 0.000076106 ------------------------------------------------------------------- Cartesian Forces: Max 0.008498864 RMS 0.002081963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009188489 RMS 0.001155225 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.48D-04 DEPred=-1.53D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.4000D+00 3.1839D-01 Trust test= 9.68D-01 RLast= 1.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00769 0.01007 0.01335 0.01372 0.01658 Eigenvalues --- 0.01727 0.01941 0.02334 0.02771 0.02917 Eigenvalues --- 0.02958 0.02961 0.03040 0.03156 0.05759 Eigenvalues --- 0.10857 0.11996 0.15281 0.15431 0.15788 Eigenvalues --- 0.15988 0.15999 0.16001 0.16007 0.16903 Eigenvalues --- 0.20922 0.22600 0.23862 0.24865 0.25038 Eigenvalues --- 0.25807 0.30267 0.32582 0.32954 0.33506 Eigenvalues --- 0.34573 0.35642 0.35747 0.35867 0.35911 Eigenvalues --- 0.36000 0.36064 0.37704 0.44051 0.48988 Eigenvalues --- 0.58207 0.59374 0.62777 0.899651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.50051787D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99530 0.00470 Iteration 1 RMS(Cart)= 0.00626769 RMS(Int)= 0.00001374 Iteration 2 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69492 0.00078 0.00001 0.00092 0.00093 2.69585 R2 2.05949 0.00018 0.00000 0.00036 0.00036 2.05985 R3 2.59508 -0.00024 0.00000 -0.00104 -0.00104 2.59404 R4 2.59873 0.00128 0.00006 0.00234 0.00240 2.60113 R5 2.06260 -0.00003 0.00001 -0.00019 -0.00018 2.06242 R6 3.77945 0.00919 0.00000 0.00000 0.00000 3.77945 R7 2.80541 0.00014 0.00001 0.00042 0.00043 2.80584 R8 2.04925 0.00047 0.00000 0.00109 0.00110 2.05035 R9 2.74376 -0.00030 -0.00001 -0.00059 -0.00060 2.74316 R10 2.68683 -0.00031 0.00001 -0.00063 -0.00062 2.68621 R11 4.53431 0.00534 0.00000 0.00000 0.00000 4.53431 R12 2.06210 -0.00023 0.00000 -0.00063 -0.00062 2.06148 R13 2.79427 -0.00022 0.00001 -0.00117 -0.00116 2.79311 R14 2.53323 0.00005 0.00000 -0.00004 -0.00004 2.53319 R15 2.80922 0.00041 0.00000 0.00095 0.00095 2.81017 R16 2.04290 -0.00001 0.00000 -0.00009 -0.00009 2.04281 R17 2.04197 -0.00003 0.00000 -0.00007 -0.00007 2.04190 R18 2.53615 -0.00011 0.00000 -0.00014 -0.00015 2.53601 R19 2.04143 -0.00004 0.00000 -0.00010 -0.00010 2.04132 R20 2.04090 -0.00002 0.00000 -0.00004 -0.00004 2.04087 A1 2.06925 0.00015 0.00000 0.00084 0.00083 2.07008 A2 2.09280 0.00026 -0.00001 0.00107 0.00106 2.09386 A3 2.11476 -0.00042 0.00001 -0.00253 -0.00253 2.11223 A4 2.11537 0.00043 0.00001 0.00199 0.00201 2.11737 A5 1.65647 -0.00034 -0.00002 -0.00143 -0.00145 1.65502 A6 2.10137 -0.00014 -0.00001 0.00094 0.00092 2.10229 A7 1.65332 0.00035 -0.00002 0.00403 0.00400 1.65732 A8 2.04432 -0.00027 0.00000 -0.00263 -0.00263 2.04170 A9 1.59754 -0.00010 0.00003 -0.00402 -0.00399 1.59355 A10 2.06805 -0.00042 -0.00001 -0.00045 -0.00046 2.06759 A11 2.08302 0.00035 -0.00001 0.00124 0.00124 2.08426 A12 2.12020 0.00007 0.00002 -0.00079 -0.00077 2.11943 A13 2.08893 -0.00038 -0.00001 -0.00034 -0.00035 2.08858 A14 2.31030 0.00060 -0.00002 0.00305 0.00303 2.31333 A15 2.11066 -0.00023 -0.00001 -0.00056 -0.00056 2.11010 A16 2.10746 0.00017 0.00001 0.00005 0.00005 2.10752 A17 2.02711 0.00008 -0.00001 0.00109 0.00108 2.02819 A18 2.10614 -0.00027 0.00001 -0.00133 -0.00133 2.10482 A19 2.01554 0.00019 -0.00001 0.00135 0.00132 2.01686 A20 2.16142 0.00007 0.00000 -0.00012 -0.00011 2.16130 A21 2.15589 0.00002 0.00000 0.00020 0.00019 2.15608 A22 2.15413 -0.00002 0.00000 -0.00024 -0.00024 2.15389 A23 1.97316 0.00000 0.00000 0.00005 0.00005 1.97321 A24 2.01859 0.00003 0.00000 -0.00007 -0.00007 2.01851 A25 2.11396 -0.00013 0.00000 -0.00061 -0.00060 2.11336 A26 2.15046 0.00011 -0.00001 0.00070 0.00070 2.15116 A27 2.15301 0.00000 0.00000 0.00004 0.00004 2.15305 A28 2.15810 0.00000 0.00000 0.00004 0.00004 2.15814 A29 1.97202 0.00000 0.00000 -0.00005 -0.00005 1.97197 D1 -3.01387 0.00017 -0.00001 0.00619 0.00619 -3.00769 D2 -0.03506 0.00020 0.00002 0.00614 0.00617 -0.02889 D3 0.00804 0.00003 -0.00003 0.00025 0.00022 0.00825 D4 2.98685 0.00006 0.00000 0.00019 0.00020 2.98705 D5 -3.03110 0.00003 -0.00003 0.00270 0.00267 -3.02843 D6 0.41418 -0.00004 0.00003 0.00023 0.00025 0.41444 D7 -0.01237 -0.00008 -0.00005 -0.00316 -0.00321 -0.01558 D8 -2.85028 -0.00014 0.00001 -0.00563 -0.00562 -2.85590 D9 2.91097 0.00015 -0.00002 0.00492 0.00490 2.91587 D10 -0.06422 0.00010 -0.00005 0.00477 0.00472 -0.05950 D11 1.19088 -0.00012 0.00002 0.00069 0.00071 1.19159 D12 -1.78431 -0.00018 -0.00001 0.00055 0.00053 -1.78378 D13 -0.46151 0.00022 -0.00001 0.00611 0.00611 -0.45540 D14 2.84649 0.00017 -0.00004 0.00597 0.00593 2.85242 D15 -1.08775 0.00033 -0.00022 0.00182 0.00160 -1.08614 D16 3.06741 -0.00011 -0.00023 -0.00059 -0.00082 3.06659 D17 1.01866 0.00015 -0.00023 0.00219 0.00196 1.02063 D18 -2.64944 -0.00016 0.00003 -0.00480 -0.00477 -2.65421 D19 0.47858 -0.00027 0.00005 -0.01219 -0.01215 0.46644 D20 0.27040 0.00000 0.00005 -0.00308 -0.00304 0.26736 D21 -2.88476 -0.00011 0.00006 -0.01047 -0.01041 -2.89517 D22 1.94775 0.00032 0.00004 -0.00084 -0.00080 1.94695 D23 -1.20740 0.00020 0.00005 -0.00823 -0.00818 -1.21558 D24 -1.92922 0.00036 0.00022 0.00695 0.00716 -1.92206 D25 -0.36738 -0.00011 0.00001 -0.00658 -0.00657 -0.37395 D26 2.75456 -0.00007 0.00001 -0.00525 -0.00524 2.74932 D27 3.06400 -0.00012 0.00007 -0.00868 -0.00861 3.05539 D28 -0.09724 -0.00008 0.00007 -0.00734 -0.00728 -0.10452 D29 3.11551 -0.00001 -0.00001 -0.00150 -0.00152 3.11400 D30 -0.02326 -0.00012 0.00000 -0.00557 -0.00557 -0.02882 D31 -0.01134 0.00011 -0.00003 0.00652 0.00649 -0.00485 D32 3.13308 0.00000 -0.00002 0.00245 0.00244 3.13551 D33 -0.06537 0.00016 -0.00005 0.01174 0.01169 -0.05367 D34 3.09634 0.00012 -0.00005 0.01040 0.01035 3.10668 D35 3.06218 0.00004 -0.00004 0.00408 0.00404 3.06622 D36 -0.05930 0.00000 -0.00004 0.00273 0.00269 -0.05661 D37 0.02180 -0.00002 0.00000 -0.00052 -0.00052 0.02129 D38 -3.13117 0.00006 -0.00001 0.00209 0.00208 -3.12909 D39 -3.14096 0.00003 0.00000 0.00091 0.00091 -3.14006 D40 -0.01075 0.00011 -0.00001 0.00352 0.00351 -0.00725 Item Value Threshold Converged? Maximum Force 0.001304 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.018387 0.001800 NO RMS Displacement 0.006266 0.001200 NO Predicted change in Energy=-1.807408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019566 -1.101368 1.539795 2 6 0 -0.957433 -1.610728 -0.619489 3 6 0 -0.425135 -2.062534 0.566749 4 1 0 0.516745 -1.447540 2.423365 5 1 0 -0.169964 -3.107194 0.710947 6 1 0 -1.089176 -2.278234 -1.472835 7 8 0 0.755664 -0.819288 -1.282001 8 16 0 1.381460 0.261362 -0.541885 9 8 0 1.555138 1.644016 -0.822440 10 6 0 -0.173412 0.238774 1.285473 11 1 0 0.225608 0.988363 1.970263 12 6 0 -1.632907 -0.290193 -0.686618 13 6 0 -2.599136 -0.063050 -1.587599 14 1 0 -3.138768 0.870674 -1.662008 15 1 0 -2.917928 -0.795225 -2.315493 16 6 0 -1.181686 0.712838 0.314243 17 6 0 -1.659415 1.965801 0.367274 18 1 0 -1.331923 2.696199 1.092634 19 1 0 -2.403788 2.351790 -0.313371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408641 0.000000 3 C 1.426585 1.376456 0.000000 4 H 1.090028 3.385084 2.170801 0.000000 5 H 2.175533 2.151645 1.084997 2.481612 0.000000 6 H 3.406614 1.091384 2.155779 4.295278 2.510185 7 O 2.939913 2.000000 2.521473 3.765836 3.172245 8 S 2.855399 2.996859 3.145369 3.529983 3.914546 9 O 3.949302 4.116742 4.426042 4.601220 5.282163 10 C 1.372709 2.768434 2.424035 2.148202 3.394936 11 H 2.147647 3.855085 3.420715 2.494732 4.303015 12 C 2.866669 1.484785 2.484118 3.953790 3.468269 13 C 4.184840 2.455145 3.655877 5.264348 4.522279 14 H 4.885685 3.464452 4.575465 5.952073 5.501650 15 H 4.832957 2.717539 4.015895 5.888911 4.696365 16 C 2.478678 2.514181 2.887702 3.464145 3.971599 17 C 3.670346 3.775982 4.217905 4.540273 5.298288 18 H 4.042740 4.649863 4.872819 4.728530 5.930869 19 H 4.587270 4.229326 4.916903 5.518528 5.986627 6 7 8 9 10 6 H 0.000000 7 O 2.359740 0.000000 8 S 3.663367 1.451619 0.000000 9 O 4.774878 2.630252 1.421481 0.000000 10 C 3.844765 2.928242 2.399453 3.066903 0.000000 11 H 4.924859 3.758429 2.859268 3.161759 1.090889 12 C 2.205921 2.517875 3.067829 3.731387 2.509796 13 C 2.683317 3.452531 4.128427 4.556044 3.772238 14 H 3.761946 4.262274 4.696638 4.830704 4.228508 15 H 2.500744 3.816276 4.769361 5.309184 4.644187 16 C 3.485501 2.940872 2.739800 3.106340 1.478053 17 C 4.660795 4.038495 3.602583 3.442720 2.456403 18 H 5.602280 4.728167 3.995314 3.620735 2.723651 19 H 4.950725 4.579969 4.330152 4.053788 3.463483 11 12 13 14 15 11 H 0.000000 12 C 3.485370 0.000000 13 C 4.662942 1.340507 0.000000 14 H 4.952401 2.136964 1.081009 0.000000 15 H 5.606310 2.135315 1.080527 1.803062 0.000000 16 C 2.190614 1.487076 2.495630 2.785795 3.493466 17 C 2.660502 2.490160 2.969990 2.739668 4.050230 18 H 2.472416 3.489250 4.050053 3.766336 5.130378 19 H 3.740006 2.777344 2.737383 2.133711 3.765174 16 17 18 19 16 C 0.000000 17 C 1.341996 0.000000 18 H 2.135927 1.080222 0.000000 19 H 2.138597 1.079980 1.801212 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115330 -1.312410 1.578591 2 6 0 -1.046887 -1.333984 -0.530991 3 6 0 -0.542645 -2.036166 0.540135 4 1 0 0.625440 -1.872236 2.362518 5 1 0 -0.499537 -3.120300 0.536276 6 1 0 -1.369112 -1.842248 -1.441463 7 8 0 0.745428 -0.812627 -1.249178 8 16 0 1.627790 0.015173 -0.447066 9 8 0 2.064144 1.361736 -0.577344 10 6 0 0.224872 0.053612 1.499140 11 1 0 0.813923 0.611737 2.228217 12 6 0 -1.438387 0.090280 -0.380036 13 6 0 -2.393917 0.621176 -1.155967 14 1 0 -2.733053 1.644021 -1.070211 15 1 0 -2.903875 0.069996 -1.932937 16 6 0 -0.725383 0.842019 0.686692 17 6 0 -0.929885 2.145750 0.930448 18 1 0 -0.411967 2.693835 1.703908 19 1 0 -1.621615 2.757904 0.370863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2990464 1.0822246 0.9231243 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6595396389 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002267 -0.000519 -0.004603 Ang= 0.59 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) = 0.827040016276E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073804 -0.000142636 -0.000047995 2 6 -0.007814518 -0.004034449 0.003081839 3 6 0.000117156 0.000112243 -0.000284149 4 1 0.000150170 -0.000010508 0.000087690 5 1 -0.000176833 -0.000093775 0.000040570 6 1 -0.000231097 0.000033390 0.000106596 7 8 0.008168617 0.003785792 -0.002720221 8 16 0.003445701 0.000104352 -0.004445952 9 8 0.000031346 -0.000010478 0.000110043 10 6 -0.003462792 0.000104700 0.004124532 11 1 0.000003678 -0.000021889 0.000021321 12 6 0.000024704 0.000044932 0.000247943 13 6 -0.000036605 0.000021487 -0.000145353 14 1 0.000010198 0.000008781 -0.000015123 15 1 -0.000004081 0.000017330 -0.000014246 16 6 -0.000042683 0.000168447 -0.000182265 17 6 -0.000129986 -0.000072054 0.000048667 18 1 0.000022059 -0.000008075 -0.000024710 19 1 -0.000001229 -0.000007590 0.000010814 ------------------------------------------------------------------- Cartesian Forces: Max 0.008168617 RMS 0.002036628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009349359 RMS 0.001156450 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.11D-05 DEPred=-1.81D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 2.4000D+00 1.0846D-01 Trust test= 1.17D+00 RLast= 3.62D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00612 0.01011 0.01284 0.01506 0.01655 Eigenvalues --- 0.01848 0.01965 0.02221 0.02740 0.02886 Eigenvalues --- 0.02957 0.02966 0.03023 0.03116 0.05862 Eigenvalues --- 0.10735 0.11606 0.15277 0.15555 0.15796 Eigenvalues --- 0.15996 0.15999 0.16001 0.16040 0.16853 Eigenvalues --- 0.20912 0.22773 0.23501 0.24671 0.24959 Eigenvalues --- 0.25446 0.30158 0.32552 0.32962 0.33502 Eigenvalues --- 0.35563 0.35646 0.35751 0.35869 0.35911 Eigenvalues --- 0.35999 0.36266 0.38146 0.44019 0.49403 Eigenvalues --- 0.58473 0.59527 0.63748 0.900551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.63975249D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20287 -0.17580 -0.02707 Iteration 1 RMS(Cart)= 0.00675199 RMS(Int)= 0.00001170 Iteration 2 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69585 0.00004 0.00016 -0.00009 0.00008 2.69593 R2 2.05985 0.00015 0.00006 0.00046 0.00052 2.06037 R3 2.59404 0.00022 -0.00021 0.00095 0.00074 2.59478 R4 2.60113 -0.00025 0.00016 -0.00051 -0.00035 2.60078 R5 2.06242 -0.00008 -0.00008 -0.00025 -0.00033 2.06209 R6 3.77945 0.00935 0.00000 0.00000 0.00000 3.77945 R7 2.80584 0.00010 0.00003 0.00062 0.00064 2.80648 R8 2.05035 0.00005 0.00021 0.00022 0.00043 2.05077 R9 2.74316 -0.00008 -0.00007 0.00029 0.00022 2.74338 R10 2.68621 -0.00003 -0.00016 -0.00016 -0.00032 2.68589 R11 4.53431 0.00555 0.00000 0.00000 0.00000 4.53431 R12 2.06148 0.00000 -0.00014 -0.00004 -0.00018 2.06130 R13 2.79311 0.00012 -0.00028 0.00031 0.00002 2.79314 R14 2.53319 0.00015 -0.00003 0.00025 0.00022 2.53341 R15 2.81017 -0.00010 0.00020 -0.00016 0.00004 2.81020 R16 2.04281 0.00000 -0.00002 -0.00001 -0.00004 2.04277 R17 2.04190 0.00000 -0.00001 0.00000 -0.00001 2.04189 R18 2.53601 -0.00004 -0.00001 -0.00007 -0.00008 2.53593 R19 2.04132 -0.00002 -0.00002 -0.00006 -0.00009 2.04124 R20 2.04087 -0.00001 -0.00001 -0.00002 -0.00003 2.04084 A1 2.07008 0.00003 0.00018 0.00044 0.00063 2.07071 A2 2.09386 0.00000 0.00025 0.00035 0.00060 2.09446 A3 2.11223 -0.00003 -0.00055 -0.00063 -0.00118 2.11105 A4 2.11737 0.00000 0.00034 0.00021 0.00055 2.11792 A5 1.65502 -0.00022 -0.00019 -0.00101 -0.00120 1.65382 A6 2.10229 0.00012 0.00024 0.00036 0.00059 2.10288 A7 1.65732 0.00031 0.00094 0.00420 0.00515 1.66247 A8 2.04170 -0.00012 -0.00053 -0.00103 -0.00155 2.04015 A9 1.59355 -0.00008 -0.00099 -0.00114 -0.00213 1.59141 A10 2.06759 -0.00007 -0.00005 -0.00006 -0.00012 2.06747 A11 2.08426 0.00008 0.00028 0.00094 0.00122 2.08548 A12 2.11943 -0.00001 -0.00025 -0.00040 -0.00065 2.11877 A13 2.08858 -0.00016 -0.00002 0.00144 0.00141 2.08999 A14 2.31333 0.00029 0.00074 0.00157 0.00231 2.31564 A15 2.11010 -0.00004 -0.00005 -0.00038 -0.00044 2.10966 A16 2.10752 0.00000 -0.00004 -0.00043 -0.00048 2.10704 A17 2.02819 0.00003 0.00030 0.00038 0.00068 2.02887 A18 2.10482 -0.00003 -0.00031 -0.00031 -0.00061 2.10421 A19 2.01686 0.00006 0.00031 0.00062 0.00092 2.01777 A20 2.16130 -0.00003 -0.00003 -0.00027 -0.00029 2.16101 A21 2.15608 -0.00001 0.00005 -0.00002 0.00002 2.15611 A22 2.15389 0.00002 -0.00006 0.00012 0.00005 2.15395 A23 1.97321 -0.00001 0.00002 -0.00010 -0.00008 1.97313 A24 2.01851 -0.00010 -0.00004 -0.00024 -0.00029 2.01822 A25 2.11336 0.00011 -0.00013 0.00025 0.00013 2.11348 A26 2.15116 -0.00001 0.00017 -0.00004 0.00014 2.15130 A27 2.15305 -0.00001 0.00002 -0.00005 -0.00003 2.15302 A28 2.15814 0.00000 0.00001 0.00003 0.00004 2.15818 A29 1.97197 0.00001 -0.00002 0.00001 -0.00001 1.97196 D1 -3.00769 0.00005 0.00131 0.00144 0.00275 -3.00493 D2 -0.02889 0.00006 0.00113 0.00467 0.00580 -0.02309 D3 0.00825 0.00003 0.00021 0.00278 0.00299 0.01124 D4 2.98705 0.00003 0.00003 0.00601 0.00604 2.99309 D5 -3.02843 -0.00001 0.00073 -0.00258 -0.00185 -3.03029 D6 0.41444 0.00000 -0.00010 -0.00095 -0.00105 0.41339 D7 -0.01558 -0.00003 -0.00034 -0.00113 -0.00147 -0.01706 D8 -2.85590 -0.00002 -0.00118 0.00051 -0.00067 -2.85657 D9 2.91587 0.00002 0.00110 0.00253 0.00363 2.91950 D10 -0.05950 0.00000 0.00124 -0.00090 0.00034 -0.05916 D11 1.19159 -0.00021 0.00004 -0.00185 -0.00181 1.18977 D12 -1.78378 -0.00022 0.00018 -0.00528 -0.00510 -1.78888 D13 -0.45540 0.00000 0.00128 0.00003 0.00132 -0.45409 D14 2.85242 -0.00002 0.00142 -0.00340 -0.00197 2.85044 D15 -1.08614 -0.00006 0.00160 -0.00427 -0.00267 -1.08881 D16 3.06659 -0.00007 0.00114 -0.00497 -0.00384 3.06275 D17 1.02063 0.00003 0.00171 -0.00411 -0.00240 1.01823 D18 -2.65421 -0.00007 -0.00116 -0.00647 -0.00763 -2.66185 D19 0.46644 -0.00003 -0.00274 -0.00444 -0.00719 0.45925 D20 0.26736 -0.00008 -0.00088 -0.00872 -0.00959 0.25777 D21 -2.89517 -0.00003 -0.00246 -0.00669 -0.00915 -2.90432 D22 1.94695 0.00022 -0.00037 -0.00465 -0.00502 1.94193 D23 -1.21558 0.00026 -0.00196 -0.00262 -0.00457 -1.22015 D24 -1.92206 0.00004 0.00021 0.00565 0.00586 -1.91620 D25 -0.37395 -0.00004 -0.00141 -0.00352 -0.00493 -0.37888 D26 2.74932 -0.00003 -0.00113 -0.00527 -0.00639 2.74293 D27 3.05539 -0.00002 -0.00215 -0.00184 -0.00398 3.05141 D28 -0.10452 -0.00001 -0.00187 -0.00358 -0.00545 -0.10997 D29 3.11400 0.00004 -0.00023 0.00216 0.00193 3.11593 D30 -0.02882 0.00001 -0.00113 0.00089 -0.00024 -0.02906 D31 -0.00485 -0.00001 0.00149 -0.00005 0.00143 -0.00342 D32 3.13551 -0.00003 0.00059 -0.00132 -0.00074 3.13478 D33 -0.05367 0.00010 0.00268 0.00606 0.00874 -0.04494 D34 3.10668 0.00009 0.00239 0.00784 0.01024 3.11692 D35 3.06622 0.00015 0.00103 0.00816 0.00920 3.07542 D36 -0.05661 0.00014 0.00075 0.00994 0.01069 -0.04592 D37 0.02129 0.00002 -0.00010 0.00197 0.00187 0.02316 D38 -3.12909 0.00000 0.00048 0.00163 0.00212 -3.12698 D39 -3.14006 0.00003 0.00020 0.00009 0.00029 -3.13977 D40 -0.00725 0.00001 0.00078 -0.00025 0.00053 -0.00672 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.019345 0.001800 NO RMS Displacement 0.006752 0.001200 NO Predicted change in Energy=-5.747745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016068 -1.099848 1.538869 2 6 0 -0.959611 -1.612168 -0.617010 3 6 0 -0.425813 -2.062437 0.568925 4 1 0 0.523867 -1.444241 2.421264 5 1 0 -0.175599 -3.108221 0.715342 6 1 0 -1.097974 -2.281496 -1.467656 7 8 0 0.754053 -0.823540 -1.281404 8 16 0 1.381313 0.259697 -0.546097 9 8 0 1.552496 1.642422 -0.826979 10 6 0 -0.170548 0.240490 1.283858 11 1 0 0.230244 0.990164 1.967366 12 6 0 -1.631174 -0.289402 -0.686887 13 6 0 -2.592726 -0.060080 -1.592478 14 1 0 -3.128531 0.875508 -1.670729 15 1 0 -2.909808 -0.791521 -2.321847 16 6 0 -1.182021 0.713255 0.315307 17 6 0 -1.665258 1.963864 0.372785 18 1 0 -1.338997 2.693909 1.098987 19 1 0 -2.413467 2.348104 -0.304614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408435 0.000000 3 C 1.426625 1.376272 0.000000 4 H 1.090302 3.385265 2.171455 0.000000 5 H 2.176513 2.151281 1.085223 2.483597 0.000000 6 H 3.406759 1.091212 2.155795 4.295936 2.509926 7 O 2.936558 2.000000 2.520053 3.761384 3.173486 8 S 2.854491 2.998138 3.146631 3.527585 3.918938 9 O 3.946856 4.116688 4.425859 4.597461 5.285231 10 C 1.373099 2.769163 2.424823 2.148075 3.396631 11 H 2.147657 3.855760 3.421173 2.493706 4.304537 12 C 2.866946 1.485123 2.484676 3.954549 3.468528 13 C 4.186360 2.455112 3.657405 5.266800 4.523239 14 H 4.887840 3.464545 4.577364 5.955306 5.503021 15 H 4.834658 2.717204 4.017714 5.891797 4.697607 16 C 2.478688 2.515208 2.888017 3.464087 3.971976 17 C 3.669593 3.776988 4.217322 4.539132 5.297403 18 H 4.041810 4.650901 4.872135 4.726835 5.930041 19 H 4.586319 4.230253 4.915965 5.517266 5.984968 6 7 8 9 10 6 H 0.000000 7 O 2.364388 0.000000 8 S 3.667942 1.451735 0.000000 9 O 4.778345 2.631535 1.421311 0.000000 10 C 3.845954 2.927049 2.399454 3.064298 0.000000 11 H 4.926185 3.757446 2.859377 3.159454 1.090792 12 C 2.205072 2.515564 3.065356 3.726569 2.509591 13 C 2.680401 3.446820 4.121912 4.546137 3.772346 14 H 3.759133 4.255914 4.688573 4.817892 4.228770 15 H 2.496479 3.808861 4.761519 5.298194 4.644319 16 C 3.486339 2.942722 2.741973 3.105761 1.478065 17 C 4.661772 4.044630 3.609727 3.449159 2.456467 18 H 5.603607 4.734931 4.003970 3.629835 2.723731 19 H 4.951402 4.587660 4.338215 4.061984 3.463519 11 12 13 14 15 11 H 0.000000 12 C 3.485286 0.000000 13 C 4.663117 1.340621 0.000000 14 H 4.952803 2.137064 1.080989 0.000000 15 H 5.606396 2.135445 1.080521 1.802992 0.000000 16 C 2.190997 1.487095 2.495552 2.785600 3.493448 17 C 2.661524 2.490236 2.969647 2.738912 4.049950 18 H 2.473731 3.489248 4.049726 3.765680 5.130086 19 H 3.741003 2.777508 2.736801 2.132164 3.764682 16 17 18 19 16 C 0.000000 17 C 1.341956 0.000000 18 H 2.135834 1.080177 0.000000 19 H 2.138572 1.079966 1.801157 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123194 -1.309783 1.579214 2 6 0 -1.041156 -1.340510 -0.528843 3 6 0 -0.533422 -2.038369 0.543223 4 1 0 0.638633 -1.865441 2.363003 5 1 0 -0.489674 -3.122709 0.542439 6 1 0 -1.365850 -1.851694 -1.436592 7 8 0 0.749573 -0.812877 -1.246402 8 16 0 1.627922 0.022675 -0.447722 9 8 0 2.055140 1.371990 -0.577948 10 6 0 0.225240 0.057151 1.498729 11 1 0 0.811819 0.618532 2.227155 12 6 0 -1.436124 0.083580 -0.382021 13 6 0 -2.388306 0.611056 -1.164571 14 1 0 -2.728966 1.633780 -1.083792 15 1 0 -2.892355 0.057504 -1.943699 16 6 0 -0.730852 0.839299 0.687058 17 6 0 -0.948034 2.140246 0.934477 18 1 0 -0.435497 2.691107 1.709487 19 1 0 -1.645814 2.747192 0.376762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2974466 1.0827137 0.9239316 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6622900464 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000384 0.000504 -0.002555 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) = 0.826290168806E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035629 0.000123221 -0.000004471 2 6 -0.008081827 -0.003586967 0.003072533 3 6 0.000070248 0.000031749 -0.000013112 4 1 0.000039768 -0.000052036 -0.000035245 5 1 -0.000053774 0.000070600 0.000071118 6 1 -0.000038585 -0.000028882 0.000030669 7 8 0.008282791 0.003943983 -0.002820773 8 16 0.003259479 -0.000174151 -0.004327613 9 8 0.000042511 0.000052524 -0.000008530 10 6 -0.003390702 -0.000371887 0.004089421 11 1 0.000007512 0.000030535 -0.000008522 12 6 -0.000087938 -0.000053442 0.000205972 13 6 0.000116728 0.000056400 -0.000162181 14 1 -0.000025588 0.000002794 0.000019992 15 1 -0.000031760 0.000001274 0.000016394 16 6 -0.000007381 0.000013342 -0.000151053 17 6 -0.000100273 -0.000056859 0.000036736 18 1 0.000022384 -0.000000774 -0.000002687 19 1 0.000012035 -0.000001425 -0.000008648 ------------------------------------------------------------------- Cartesian Forces: Max 0.008282791 RMS 0.002041960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009344041 RMS 0.001153027 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -7.50D-06 DEPred=-5.75D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 2.4000D+00 9.9146D-02 Trust test= 1.30D+00 RLast= 3.30D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00370 0.00975 0.01276 0.01486 0.01660 Eigenvalues --- 0.01827 0.01978 0.02196 0.02819 0.02896 Eigenvalues --- 0.02961 0.02984 0.03079 0.03196 0.05896 Eigenvalues --- 0.10974 0.11535 0.15278 0.15677 0.15805 Eigenvalues --- 0.15999 0.16001 0.16002 0.16143 0.16901 Eigenvalues --- 0.20892 0.22301 0.23911 0.24886 0.25396 Eigenvalues --- 0.25517 0.30547 0.32564 0.33000 0.33535 Eigenvalues --- 0.35436 0.35614 0.35751 0.35872 0.35911 Eigenvalues --- 0.36001 0.36725 0.38822 0.45008 0.51145 Eigenvalues --- 0.58469 0.59464 0.64245 0.903271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.60845217D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51437 -0.52011 -0.01592 0.02166 Iteration 1 RMS(Cart)= 0.00715705 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69593 -0.00019 0.00006 -0.00018 -0.00012 2.69581 R2 2.06037 0.00001 0.00027 -0.00004 0.00023 2.06060 R3 2.59478 -0.00021 0.00039 -0.00088 -0.00049 2.59429 R4 2.60078 -0.00003 0.00007 0.00006 0.00013 2.60091 R5 2.06209 0.00000 -0.00014 -0.00004 -0.00018 2.06191 R6 3.77945 0.00934 0.00000 0.00000 0.00000 3.77945 R7 2.80648 -0.00010 0.00037 -0.00046 -0.00008 2.80639 R8 2.05077 -0.00007 0.00023 -0.00021 0.00002 2.05079 R9 2.74338 -0.00030 0.00008 -0.00121 -0.00113 2.74225 R10 2.68589 0.00006 -0.00013 -0.00012 -0.00025 2.68564 R11 4.53431 0.00551 0.00000 0.00000 0.00000 4.53431 R12 2.06130 0.00002 -0.00008 -0.00003 -0.00011 2.06119 R13 2.79314 0.00009 0.00006 0.00013 0.00018 2.79332 R14 2.53341 0.00005 0.00013 0.00001 0.00014 2.53354 R15 2.81020 -0.00016 0.00001 -0.00021 -0.00021 2.80999 R16 2.04277 0.00001 -0.00001 0.00003 0.00001 2.04279 R17 2.04189 0.00000 0.00000 -0.00002 -0.00002 2.04187 R18 2.53593 -0.00003 -0.00006 0.00002 -0.00004 2.53589 R19 2.04124 0.00000 -0.00004 0.00001 -0.00003 2.04121 R20 2.04084 0.00000 -0.00002 -0.00001 -0.00002 2.04082 A1 2.07071 -0.00002 0.00030 -0.00020 0.00011 2.07081 A2 2.09446 -0.00007 0.00027 -0.00030 -0.00003 2.09442 A3 2.11105 0.00009 -0.00056 0.00042 -0.00014 2.11091 A4 2.11792 -0.00008 0.00032 -0.00026 0.00007 2.11799 A5 1.65382 -0.00014 -0.00069 -0.00012 -0.00081 1.65301 A6 2.10288 0.00010 0.00026 0.00027 0.00052 2.10340 A7 1.66247 0.00020 0.00252 0.00104 0.00356 1.66603 A8 2.04015 -0.00001 -0.00079 -0.00002 -0.00080 2.03935 A9 1.59141 -0.00010 -0.00093 -0.00087 -0.00180 1.58962 A10 2.06747 0.00000 -0.00009 0.00024 0.00015 2.06762 A11 2.08548 -0.00008 0.00060 -0.00052 0.00008 2.08556 A12 2.11877 0.00007 -0.00025 0.00018 -0.00008 2.11870 A13 2.08999 -0.00026 0.00068 0.00046 0.00115 2.09114 A14 2.31564 0.00005 0.00107 0.00079 0.00186 2.31750 A15 2.10966 -0.00002 -0.00027 0.00021 -0.00005 2.10961 A16 2.10704 0.00007 -0.00021 -0.00002 -0.00023 2.10681 A17 2.02887 -0.00005 0.00028 0.00001 0.00030 2.02918 A18 2.10421 0.00008 -0.00028 0.00010 -0.00017 2.10403 A19 2.01777 -0.00011 0.00043 -0.00010 0.00032 2.01809 A20 2.16101 0.00003 -0.00014 0.00004 -0.00010 2.16091 A21 2.15611 -0.00001 0.00000 -0.00007 -0.00007 2.15604 A22 2.15395 0.00002 0.00004 0.00011 0.00015 2.15410 A23 1.97313 -0.00001 -0.00005 -0.00003 -0.00008 1.97305 A24 2.01822 -0.00001 -0.00013 0.00006 -0.00008 2.01814 A25 2.11348 0.00003 0.00007 -0.00002 0.00006 2.11354 A26 2.15130 -0.00003 0.00004 -0.00004 0.00001 2.15131 A27 2.15302 -0.00002 -0.00002 -0.00008 -0.00010 2.15292 A28 2.15818 0.00000 0.00002 0.00003 0.00005 2.15823 A29 1.97196 0.00001 0.00001 0.00005 0.00005 1.97201 D1 -3.00493 0.00003 0.00133 0.00256 0.00389 -3.00104 D2 -0.02309 0.00000 0.00305 0.00188 0.00492 -0.01817 D3 0.01124 -0.00001 0.00140 0.00185 0.00325 0.01450 D4 2.99309 -0.00005 0.00311 0.00117 0.00429 2.99737 D5 -3.03029 0.00001 -0.00112 0.00070 -0.00042 -3.03071 D6 0.41339 0.00004 -0.00042 -0.00014 -0.00056 0.41283 D7 -0.01706 -0.00004 -0.00098 -0.00007 -0.00106 -0.01811 D8 -2.85657 -0.00002 -0.00028 -0.00091 -0.00119 -2.85776 D9 2.91950 -0.00008 0.00175 -0.00016 0.00159 2.92109 D10 -0.05916 -0.00003 -0.00008 0.00060 0.00053 -0.05863 D11 1.18977 -0.00021 -0.00086 -0.00127 -0.00212 1.18765 D12 -1.78888 -0.00016 -0.00269 -0.00051 -0.00319 -1.79207 D13 -0.45409 -0.00003 0.00061 -0.00021 0.00039 -0.45369 D14 2.85044 0.00002 -0.00123 0.00055 -0.00067 2.84977 D15 -1.08881 -0.00012 -0.00240 -0.00138 -0.00377 -1.09259 D16 3.06275 -0.00005 -0.00301 -0.00125 -0.00427 3.05848 D17 1.01823 -0.00004 -0.00229 -0.00121 -0.00350 1.01472 D18 -2.66185 -0.00008 -0.00375 -0.00537 -0.00911 -2.67096 D19 0.45925 -0.00001 -0.00340 -0.00328 -0.00668 0.45257 D20 0.25777 -0.00004 -0.00471 -0.00545 -0.01016 0.24761 D21 -2.90432 0.00002 -0.00436 -0.00336 -0.00773 -2.91205 D22 1.94193 0.00013 -0.00241 -0.00473 -0.00714 1.93479 D23 -1.22015 0.00020 -0.00207 -0.00264 -0.00471 -1.22487 D24 -1.91620 -0.00006 0.00397 0.00004 0.00400 -1.91219 D25 -0.37888 -0.00007 -0.00244 -0.00333 -0.00577 -0.38464 D26 2.74293 -0.00005 -0.00321 -0.00346 -0.00667 2.73626 D27 3.05141 -0.00005 -0.00168 -0.00417 -0.00585 3.04557 D28 -0.10997 -0.00003 -0.00245 -0.00430 -0.00675 -0.11671 D29 3.11593 0.00001 0.00094 0.00030 0.00124 3.11717 D30 -0.02906 0.00006 -0.00009 0.00249 0.00240 -0.02666 D31 -0.00342 -0.00006 0.00056 -0.00196 -0.00140 -0.00482 D32 3.13478 -0.00001 -0.00047 0.00023 -0.00024 3.13454 D33 -0.04494 0.00004 0.00418 0.00465 0.00883 -0.03610 D34 3.11692 0.00002 0.00497 0.00479 0.00975 3.12667 D35 3.07542 0.00010 0.00454 0.00682 0.01135 3.08677 D36 -0.04592 0.00008 0.00532 0.00695 0.01227 -0.03364 D37 0.02316 0.00000 0.00096 0.00052 0.00148 0.02464 D38 -3.12698 -0.00002 0.00103 0.00004 0.00107 -3.12591 D39 -3.13977 0.00003 0.00013 0.00038 0.00051 -3.13926 D40 -0.00672 0.00000 0.00020 -0.00010 0.00009 -0.00662 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.020679 0.001800 NO RMS Displacement 0.007157 0.001200 NO Predicted change in Energy=-2.827389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013137 -1.098446 1.538889 2 6 0 -0.962151 -1.613270 -0.614110 3 6 0 -0.427293 -2.062098 0.571975 4 1 0 0.530813 -1.441773 2.419384 5 1 0 -0.180514 -3.108378 0.720737 6 1 0 -1.105264 -2.284508 -1.462341 7 8 0 0.752124 -0.827603 -1.280434 8 16 0 1.379533 0.258685 -0.550962 9 8 0 1.549148 1.640855 -0.834836 10 6 0 -0.167973 0.241359 1.282696 11 1 0 0.235624 0.991703 1.963721 12 6 0 -1.630019 -0.288836 -0.686815 13 6 0 -2.585277 -0.056412 -1.598363 14 1 0 -3.117589 0.880904 -1.679803 15 1 0 -2.900984 -0.787051 -2.329115 16 6 0 -1.182836 0.712943 0.316973 17 6 0 -1.671210 1.961320 0.378934 18 1 0 -1.345970 2.690839 1.106099 19 1 0 -2.422646 2.344226 -0.295625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408543 0.000000 3 C 1.426560 1.376341 0.000000 4 H 1.090424 3.385327 2.171564 0.000000 5 H 2.176514 2.151307 1.085233 2.483738 0.000000 6 H 3.406885 1.091117 2.155818 4.295898 2.509931 7 O 2.933864 2.000000 2.519210 3.756971 3.174340 8 S 2.854612 2.998614 3.148276 3.526306 3.922764 9 O 3.947033 4.116391 4.426883 4.596688 5.288359 10 C 1.372839 2.769159 2.424518 2.147857 3.396570 11 H 2.147344 3.855614 3.420836 2.493305 4.304514 12 C 2.867671 1.485079 2.485067 3.955620 3.468730 13 C 4.188567 2.455015 3.659240 5.269870 4.524998 14 H 4.890340 3.464465 4.579242 5.958942 5.504850 15 H 4.837156 2.717159 4.020101 5.895263 4.700119 16 C 2.478388 2.515330 2.887339 3.464033 3.971167 17 C 3.668361 3.777115 4.215743 4.537993 5.295360 18 H 4.040103 4.650999 4.870284 4.724988 5.927707 19 H 4.585103 4.230397 4.914250 5.516156 5.982561 6 7 8 9 10 6 H 0.000000 7 O 2.367605 0.000000 8 S 3.670511 1.451134 0.000000 9 O 4.779972 2.631936 1.421178 0.000000 10 C 3.846264 2.925558 2.399453 3.064479 0.000000 11 H 4.926402 3.755154 2.858229 3.158902 1.090734 12 C 2.204431 2.513416 3.061967 3.721924 2.509514 13 C 2.678311 3.440067 4.112913 4.534000 3.772602 14 H 3.757203 4.248903 4.678198 4.803116 4.229143 15 H 2.493649 3.800865 4.751654 5.285004 4.644583 16 C 3.486644 2.944327 2.743246 3.106674 1.478161 17 C 4.662364 4.050203 3.615343 3.456391 2.456578 18 H 5.604364 4.740988 4.011184 3.640248 2.723751 19 H 4.951960 4.594510 4.344105 4.069475 3.463625 11 12 13 14 15 11 H 0.000000 12 C 3.485074 0.000000 13 C 4.663096 1.340693 0.000000 14 H 4.952936 2.137096 1.080995 0.000000 15 H 5.606310 2.135584 1.080510 1.802942 0.000000 16 C 2.191236 1.486985 2.495448 2.785425 3.493393 17 C 2.662278 2.490124 2.969253 2.738193 4.049619 18 H 2.474675 3.489081 4.049368 3.765068 5.129764 19 H 3.741705 2.777464 2.736173 2.130776 3.764145 16 17 18 19 16 C 0.000000 17 C 1.341936 0.000000 18 H 2.135744 1.080161 0.000000 19 H 2.138572 1.079955 1.801166 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128408 -1.310793 1.578335 2 6 0 -1.035962 -1.344796 -0.529784 3 6 0 -0.526764 -2.041068 0.542708 4 1 0 0.648153 -1.865006 2.360471 5 1 0 -0.481757 -3.125367 0.542849 6 1 0 -1.361001 -1.857160 -1.436630 7 8 0 0.754291 -0.811201 -1.244118 8 16 0 1.627405 0.030466 -0.447213 9 8 0 2.047444 1.381933 -0.577030 10 6 0 0.224376 0.056395 1.499121 11 1 0 0.809402 0.619516 2.227365 12 6 0 -1.433542 0.078692 -0.384618 13 6 0 -2.379494 0.606070 -1.174874 14 1 0 -2.721110 1.628675 -1.096587 15 1 0 -2.877754 0.052377 -1.957601 16 6 0 -0.736252 0.834935 0.689164 17 6 0 -0.964743 2.132737 0.942727 18 1 0 -0.457600 2.684040 1.720942 19 1 0 -1.666858 2.736571 0.387100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955752 1.0833445 0.9251677 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6792307408 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000605 0.000840 -0.002141 Ang= -0.27 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) = 0.825943920648E-02 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060166 -0.000056551 0.000083002 2 6 -0.008197662 -0.003588138 0.003304366 3 6 -0.000015603 -0.000061074 -0.000114249 4 1 -0.000039559 -0.000065950 -0.000052133 5 1 -0.000000354 0.000083208 0.000043604 6 1 0.000080180 -0.000065955 -0.000011530 7 8 0.008182761 0.003683981 -0.003176705 8 16 0.003411400 -0.000005841 -0.004049118 9 8 0.000029203 0.000082655 -0.000048916 10 6 -0.003392422 -0.000079917 0.004036005 11 1 -0.000017835 0.000080717 0.000010186 12 6 -0.000100863 -0.000034015 0.000049566 13 6 0.000029625 0.000032412 -0.000046932 14 1 -0.000007871 0.000015645 0.000001057 15 1 -0.000005431 0.000003029 0.000002001 16 6 -0.000000848 0.000011714 -0.000063983 17 6 -0.000024578 -0.000031588 0.000024559 18 1 0.000004113 -0.000000683 0.000014003 19 1 0.000005577 -0.000003650 -0.000004780 ------------------------------------------------------------------- Cartesian Forces: Max 0.008197662 RMS 0.002041475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009395314 RMS 0.001156925 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -3.46D-06 DEPred=-2.83D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 2.4000D+00 1.0224D-01 Trust test= 1.22D+00 RLast= 3.41D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00274 0.00965 0.01281 0.01478 0.01662 Eigenvalues --- 0.01818 0.01957 0.02303 0.02842 0.02910 Eigenvalues --- 0.02960 0.02994 0.03120 0.03159 0.05767 Eigenvalues --- 0.11019 0.12206 0.15289 0.15511 0.15810 Eigenvalues --- 0.15995 0.16001 0.16002 0.16009 0.17308 Eigenvalues --- 0.21046 0.22172 0.23710 0.24883 0.25257 Eigenvalues --- 0.25631 0.30403 0.32674 0.33021 0.33531 Eigenvalues --- 0.35409 0.35699 0.35783 0.35877 0.35912 Eigenvalues --- 0.36002 0.36317 0.39320 0.46963 0.50851 Eigenvalues --- 0.58458 0.59229 0.63519 0.903581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.07972062D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26241 -0.20635 -0.15404 0.08690 0.01108 Iteration 1 RMS(Cart)= 0.00360089 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69581 -0.00009 -0.00011 0.00013 0.00002 2.69583 R2 2.06060 -0.00004 0.00006 -0.00012 -0.00006 2.06055 R3 2.59429 0.00006 0.00001 0.00013 0.00014 2.59443 R4 2.60091 -0.00009 -0.00009 -0.00007 -0.00016 2.60075 R5 2.06191 0.00004 -0.00003 0.00012 0.00009 2.06200 R6 3.77945 0.00940 0.00000 0.00000 0.00000 3.77945 R7 2.80639 0.00000 0.00000 0.00007 0.00007 2.80646 R8 2.05079 -0.00007 -0.00007 -0.00010 -0.00017 2.05063 R9 2.74225 0.00004 -0.00025 0.00004 -0.00021 2.74203 R10 2.68564 0.00009 -0.00001 0.00002 0.00001 2.68565 R11 4.53431 0.00552 0.00000 0.00000 0.00000 4.53431 R12 2.06119 0.00006 0.00003 0.00013 0.00015 2.06134 R13 2.79332 0.00003 0.00018 -0.00009 0.00009 2.79341 R14 2.53354 0.00003 0.00006 0.00000 0.00006 2.53361 R15 2.80999 -0.00005 -0.00015 0.00014 -0.00001 2.80998 R16 2.04279 0.00002 0.00001 0.00004 0.00006 2.04284 R17 2.04187 0.00000 0.00000 -0.00002 -0.00002 2.04185 R18 2.53589 -0.00003 -0.00001 -0.00004 -0.00005 2.53584 R19 2.04121 0.00001 0.00000 0.00003 0.00002 2.04123 R20 2.04082 0.00000 0.00000 -0.00001 -0.00001 2.04081 A1 2.07081 -0.00005 -0.00002 -0.00036 -0.00039 2.07042 A2 2.09442 -0.00006 -0.00009 -0.00009 -0.00018 2.09424 A3 2.11091 0.00011 0.00016 0.00043 0.00059 2.11150 A4 2.11799 -0.00011 -0.00012 -0.00039 -0.00051 2.11748 A5 1.65301 -0.00012 -0.00018 -0.00041 -0.00060 1.65241 A6 2.10340 0.00010 0.00006 0.00034 0.00040 2.10381 A7 1.66603 0.00012 0.00078 -0.00055 0.00022 1.66625 A8 2.03935 0.00003 -0.00004 0.00029 0.00024 2.03959 A9 1.58962 -0.00006 -0.00012 -0.00007 -0.00019 1.58943 A10 2.06762 0.00001 0.00006 0.00004 0.00010 2.06772 A11 2.08556 -0.00007 -0.00005 -0.00034 -0.00038 2.08518 A12 2.11870 0.00006 0.00006 0.00023 0.00029 2.11899 A13 2.09114 -0.00038 0.00039 -0.00022 0.00017 2.09131 A14 2.31750 -0.00005 0.00027 0.00010 0.00037 2.31787 A15 2.10961 0.00005 -0.00001 0.00031 0.00031 2.10992 A16 2.10681 0.00001 -0.00007 -0.00018 -0.00026 2.10656 A17 2.02918 -0.00007 -0.00002 -0.00042 -0.00044 2.02874 A18 2.10403 0.00009 0.00007 0.00016 0.00022 2.10425 A19 2.01809 -0.00009 -0.00001 -0.00010 -0.00011 2.01798 A20 2.16091 0.00000 -0.00003 -0.00006 -0.00009 2.16082 A21 2.15604 -0.00001 -0.00004 -0.00001 -0.00005 2.15599 A22 2.15410 0.00001 0.00007 0.00000 0.00007 2.15417 A23 1.97305 0.00000 -0.00003 0.00001 -0.00002 1.97303 A24 2.01814 0.00002 -0.00002 0.00012 0.00010 2.01824 A25 2.11354 -0.00003 0.00008 -0.00026 -0.00017 2.11337 A26 2.15131 0.00001 -0.00007 0.00013 0.00006 2.15136 A27 2.15292 -0.00001 -0.00004 -0.00003 -0.00007 2.15285 A28 2.15823 0.00000 0.00001 -0.00001 0.00000 2.15823 A29 1.97201 0.00001 0.00002 0.00005 0.00007 1.97208 D1 -3.00104 -0.00001 0.00054 0.00047 0.00102 -3.00002 D2 -0.01817 -0.00004 0.00106 0.00006 0.00112 -0.01705 D3 0.01450 -0.00003 0.00093 0.00035 0.00128 0.01578 D4 2.99737 -0.00006 0.00145 -0.00007 0.00138 2.99875 D5 -3.03071 -0.00001 -0.00055 -0.00082 -0.00137 -3.03208 D6 0.41283 0.00004 -0.00017 0.00037 0.00020 0.41303 D7 -0.01811 -0.00004 -0.00017 -0.00100 -0.00118 -0.01929 D8 -2.85776 0.00001 0.00022 0.00018 0.00039 -2.85737 D9 2.92109 -0.00010 0.00010 -0.00081 -0.00071 2.92038 D10 -0.05863 -0.00005 -0.00042 -0.00033 -0.00075 -0.05938 D11 1.18765 -0.00015 -0.00069 0.00018 -0.00051 1.18715 D12 -1.79207 -0.00010 -0.00121 0.00066 -0.00055 -1.79262 D13 -0.45369 -0.00002 -0.00044 0.00046 0.00002 -0.45367 D14 2.84977 0.00003 -0.00096 0.00094 -0.00002 2.84975 D15 -1.09259 -0.00010 -0.00182 -0.00127 -0.00309 -1.09567 D16 3.05848 0.00001 -0.00179 -0.00072 -0.00251 3.05598 D17 1.01472 -0.00001 -0.00178 -0.00096 -0.00274 1.01198 D18 -2.67096 -0.00004 -0.00227 -0.00190 -0.00418 -2.67514 D19 0.45257 0.00000 -0.00085 -0.00206 -0.00292 0.44965 D20 0.24761 0.00001 -0.00280 -0.00077 -0.00357 0.24404 D21 -2.91205 0.00006 -0.00138 -0.00093 -0.00231 -2.91436 D22 1.93479 0.00012 -0.00199 -0.00141 -0.00340 1.93139 D23 -1.22487 0.00016 -0.00057 -0.00157 -0.00214 -1.22701 D24 -1.91219 -0.00006 0.00119 0.00073 0.00191 -1.91028 D25 -0.38464 -0.00005 -0.00112 -0.00197 -0.00308 -0.38773 D26 2.73626 -0.00003 -0.00157 -0.00225 -0.00381 2.73245 D27 3.04557 -0.00002 -0.00075 -0.00095 -0.00171 3.04386 D28 -0.11671 0.00000 -0.00120 -0.00123 -0.00244 -0.11915 D29 3.11717 0.00002 0.00055 0.00026 0.00081 3.11798 D30 -0.02666 0.00003 0.00116 -0.00028 0.00088 -0.02578 D31 -0.00482 -0.00002 -0.00099 0.00043 -0.00056 -0.00538 D32 3.13454 -0.00002 -0.00038 -0.00011 -0.00049 3.13405 D33 -0.03610 0.00004 0.00154 0.00269 0.00423 -0.03187 D34 3.12667 0.00002 0.00200 0.00299 0.00498 3.13166 D35 3.08677 0.00009 0.00301 0.00253 0.00554 3.09231 D36 -0.03364 0.00007 0.00347 0.00282 0.00629 -0.02735 D37 0.02464 -0.00002 0.00054 -0.00026 0.00029 0.02492 D38 -3.12591 -0.00002 0.00017 0.00039 0.00056 -3.12535 D39 -3.13926 0.00001 0.00005 -0.00056 -0.00050 -3.13976 D40 -0.00662 0.00001 -0.00032 0.00009 -0.00023 -0.00685 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011335 0.001800 NO RMS Displacement 0.003601 0.001200 NO Predicted change in Energy=-6.906660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011820 -1.097782 1.539058 2 6 0 -0.963326 -1.613677 -0.612593 3 6 0 -0.428114 -2.061864 0.573477 4 1 0 0.533192 -1.441227 2.418811 5 1 0 -0.182564 -3.108160 0.723502 6 1 0 -1.107232 -2.285976 -1.459909 7 8 0 0.751761 -0.830523 -1.279787 8 16 0 1.378675 0.258105 -0.553609 9 8 0 1.547391 1.639698 -0.840834 10 6 0 -0.166514 0.241951 1.282012 11 1 0 0.237372 0.992977 1.962245 12 6 0 -1.629584 -0.288476 -0.686821 13 6 0 -2.581856 -0.054401 -1.601117 14 1 0 -3.112275 0.883890 -1.684059 15 1 0 -2.896851 -0.784475 -2.332728 16 6 0 -1.183114 0.712861 0.317715 17 6 0 -1.674049 1.960074 0.382199 18 1 0 -1.349565 2.689055 1.110260 19 1 0 -2.427147 2.342410 -0.290819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408550 0.000000 3 C 1.426570 1.376258 0.000000 4 H 1.090394 3.385073 2.171303 0.000000 5 H 2.176214 2.151330 1.085145 2.482951 0.000000 6 H 3.406690 1.091164 2.155478 4.295237 2.509638 7 O 2.932638 2.000000 2.518510 3.755044 3.173919 8 S 2.855024 2.998669 3.149137 3.526734 3.924311 9 O 3.948268 4.115853 4.427692 4.598476 5.289806 10 C 1.372912 2.769079 2.424463 2.148252 3.396386 11 H 2.147663 3.855660 3.421052 2.494255 4.304667 12 C 2.868218 1.485115 2.485314 3.956183 3.468934 13 C 4.189800 2.455231 3.660242 5.271303 4.526136 14 H 4.891659 3.464659 4.580246 5.960633 5.505999 15 H 4.838625 2.717527 4.021493 5.896918 4.701852 16 C 2.478313 2.515265 2.886959 3.464160 3.970638 17 C 3.667671 3.777094 4.214846 4.537461 5.294150 18 H 4.039005 4.650904 4.869131 4.724014 5.926143 19 H 4.584449 4.230477 4.913325 5.515579 5.981281 6 7 8 9 10 6 H 0.000000 7 O 2.367835 0.000000 8 S 3.670621 1.451022 0.000000 9 O 4.779247 2.632052 1.421184 0.000000 10 C 3.846232 2.925106 2.399453 3.065558 0.000000 11 H 4.926523 3.755066 2.858695 3.160958 1.090816 12 C 2.204660 2.513210 3.060411 3.719509 2.509628 13 C 2.678504 3.437822 4.108617 4.527547 3.772816 14 H 3.757458 4.246577 4.673131 4.795286 4.229323 15 H 2.493803 3.797785 4.746826 5.277656 4.644850 16 C 3.486937 2.945808 2.743860 3.107559 1.478208 17 C 4.663002 4.053910 3.618227 3.460655 2.456476 18 H 5.604947 4.745031 4.015130 3.646954 2.723495 19 H 4.952868 4.599024 4.347145 4.073485 3.463551 11 12 13 14 15 11 H 0.000000 12 C 3.484996 0.000000 13 C 4.662896 1.340728 0.000000 14 H 4.952532 2.137124 1.081025 0.000000 15 H 5.606200 2.135647 1.080502 1.802948 0.000000 16 C 2.191055 1.486978 2.495413 2.785321 3.493388 17 C 2.661833 2.490133 2.969136 2.737899 4.049522 18 H 2.474051 3.489069 4.049279 3.764835 5.129685 19 H 3.741247 2.777496 2.735968 2.130211 3.763964 16 17 18 19 16 C 0.000000 17 C 1.341909 0.000000 18 H 2.135691 1.080174 0.000000 19 H 2.138542 1.079949 1.801213 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130685 -1.311564 1.578007 2 6 0 -1.031946 -1.347348 -0.531050 3 6 0 -0.522468 -2.042773 0.541751 4 1 0 0.651394 -1.865363 2.359753 5 1 0 -0.475554 -3.126903 0.542186 6 1 0 -1.354668 -1.860667 -1.438241 7 8 0 0.758479 -0.810462 -1.242478 8 16 0 1.627411 0.035612 -0.445872 9 8 0 2.042724 1.388445 -0.576727 10 6 0 0.223053 0.055989 1.499569 11 1 0 0.805414 0.620688 2.228851 12 6 0 -1.432168 0.075522 -0.386721 13 6 0 -2.374942 0.602520 -1.181077 14 1 0 -2.717626 1.624884 -1.103918 15 1 0 -2.869334 0.048802 -1.966225 16 6 0 -0.739880 0.832169 0.689998 17 6 0 -0.975091 2.128054 0.947053 18 1 0 -0.471836 2.679439 1.727746 19 1 0 -1.679430 2.730052 0.392261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2944378 1.0835628 0.9257243 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6767826546 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000364 0.000687 -0.001404 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825852635370E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013584 0.000036803 0.000048513 2 6 -0.008233906 -0.003581629 0.003216136 3 6 0.000014244 -0.000037385 -0.000007107 4 1 -0.000032563 -0.000012839 -0.000033709 5 1 0.000012370 0.000025798 0.000012431 6 1 0.000045142 -0.000031157 -0.000015653 7 8 0.008143533 0.003665535 -0.003270302 8 16 0.003454291 0.000031035 -0.003961608 9 8 0.000002520 0.000052509 -0.000042565 10 6 -0.003411349 -0.000103675 0.004107316 11 1 0.000021928 0.000019756 -0.000024494 12 6 -0.000044738 -0.000052398 -0.000012258 13 6 0.000032739 0.000014237 -0.000000258 14 1 0.000000112 0.000007593 0.000000411 15 1 -0.000002742 -0.000004501 0.000005542 16 6 0.000001860 -0.000032323 -0.000043944 17 6 -0.000025789 -0.000000965 0.000026783 18 1 0.000003082 0.000002597 -0.000000980 19 1 0.000005682 0.000001008 -0.000004254 ------------------------------------------------------------------- Cartesian Forces: Max 0.008233906 RMS 0.002041634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009409708 RMS 0.001155602 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -9.13D-07 DEPred=-6.91D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.58D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00227 0.00989 0.01289 0.01510 0.01746 Eigenvalues --- 0.01813 0.01979 0.02249 0.02849 0.02887 Eigenvalues --- 0.02959 0.02997 0.03071 0.03158 0.05711 Eigenvalues --- 0.10644 0.11822 0.15185 0.15434 0.15795 Eigenvalues --- 0.15986 0.16000 0.16002 0.16020 0.17173 Eigenvalues --- 0.20925 0.22233 0.23508 0.24572 0.25025 Eigenvalues --- 0.25480 0.30829 0.32576 0.32995 0.33555 Eigenvalues --- 0.35416 0.35728 0.35785 0.35888 0.35910 Eigenvalues --- 0.36004 0.36127 0.40671 0.46994 0.51631 Eigenvalues --- 0.58531 0.59622 0.63827 0.898651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.86193234D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26321 -0.16425 -0.21429 0.10896 0.00637 Iteration 1 RMS(Cart)= 0.00157049 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000055 Iteration 1 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 2.69583 -0.00004 -0.00002 0.00003 0.00001 2.69584 R2 2.06055 -0.00004 -0.00005 -0.00006 -0.00012 2.06043 R3 2.59443 -0.00004 -0.00009 -0.00001 -0.00010 2.59433 R4 2.60075 0.00000 0.00000 0.00008 0.00008 2.60083 R5 2.06200 0.00003 0.00004 0.00004 0.00009 2.06209 R6 3.77945 0.00941 0.00000 0.00000 0.00000 3.77945 R7 2.80646 -0.00007 -0.00007 -0.00012 -0.00019 2.80627 R8 2.05063 -0.00002 -0.00010 0.00002 -0.00008 2.05054 R9 2.74203 0.00010 -0.00019 0.00027 0.00008 2.74212 R10 2.68565 0.00006 0.00002 0.00006 0.00008 2.68573 R11 4.53431 0.00547 0.00000 0.00000 0.00000 4.53431 R12 2.06134 0.00001 0.00005 -0.00002 0.00004 2.06138 R13 2.79341 0.00002 0.00005 0.00008 0.00012 2.79353 R14 2.53361 -0.00002 0.00001 -0.00002 -0.00002 2.53359 R15 2.80998 -0.00004 -0.00003 0.00000 -0.00004 2.80995 R16 2.04284 0.00001 0.00002 0.00001 0.00004 2.04288 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.53584 0.00001 -0.00001 0.00002 0.00001 2.53585 R19 2.04123 0.00000 0.00001 -0.00001 0.00001 2.04124 R20 2.04081 0.00000 0.00000 -0.00001 -0.00001 2.04080 A1 2.07042 -0.00001 -0.00017 -0.00001 -0.00018 2.07024 A2 2.09424 -0.00003 -0.00013 -0.00008 -0.00021 2.09403 A3 2.11150 0.00004 0.00029 0.00007 0.00037 2.11187 A4 2.11748 -0.00005 -0.00020 -0.00019 -0.00040 2.11708 A5 1.65241 -0.00010 -0.00009 -0.00007 -0.00016 1.65226 A6 2.10381 0.00007 0.00008 0.00011 0.00020 2.10400 A7 1.66625 0.00012 -0.00021 -0.00010 -0.00031 1.66594 A8 2.03959 -0.00001 0.00018 0.00010 0.00028 2.03987 A9 1.58943 -0.00007 0.00004 0.00009 0.00014 1.58956 A10 2.06772 -0.00002 0.00006 0.00001 0.00007 2.06779 A11 2.08518 -0.00002 -0.00024 0.00002 -0.00023 2.08496 A12 2.11899 0.00004 0.00015 0.00002 0.00017 2.11916 A13 2.09131 -0.00042 0.00000 -0.00014 -0.00015 2.09117 A14 2.31787 -0.00008 0.00000 -0.00028 -0.00028 2.31759 A15 2.10992 0.00001 0.00013 0.00015 0.00028 2.11020 A16 2.10656 0.00001 -0.00003 -0.00012 -0.00016 2.10640 A17 2.02874 -0.00002 -0.00017 0.00008 -0.00009 2.02865 A18 2.10425 0.00005 0.00012 0.00009 0.00021 2.10446 A19 2.01798 -0.00006 -0.00011 -0.00006 -0.00017 2.01781 A20 2.16082 0.00001 0.00000 -0.00002 -0.00002 2.16080 A21 2.15599 0.00000 -0.00002 -0.00001 -0.00003 2.15596 A22 2.15417 0.00000 0.00003 -0.00002 0.00001 2.15417 A23 1.97303 0.00000 0.00000 0.00003 0.00002 1.97305 A24 2.01824 0.00001 0.00005 0.00005 0.00010 2.01834 A25 2.11337 -0.00001 -0.00005 -0.00005 -0.00010 2.11327 A26 2.15136 0.00000 0.00000 0.00000 -0.00001 2.15136 A27 2.15285 0.00000 -0.00002 0.00001 -0.00001 2.15284 A28 2.15823 0.00000 0.00000 -0.00001 -0.00001 2.15822 A29 1.97208 0.00000 0.00002 -0.00001 0.00002 1.97210 D1 -3.00002 0.00000 0.00030 -0.00006 0.00024 -2.99979 D2 -0.01705 -0.00004 0.00007 0.00028 0.00035 -0.01670 D3 0.01578 -0.00003 0.00031 -0.00024 0.00008 0.01586 D4 2.99875 -0.00007 0.00009 0.00010 0.00019 2.99894 D5 -3.03208 0.00003 -0.00021 0.00097 0.00076 -3.03132 D6 0.41303 0.00004 0.00012 0.00052 0.00064 0.41366 D7 -0.01929 -0.00001 -0.00022 0.00078 0.00056 -0.01873 D8 -2.85737 0.00000 0.00010 0.00033 0.00043 -2.85694 D9 2.92038 -0.00007 -0.00048 0.00006 -0.00042 2.91996 D10 -0.05938 -0.00003 -0.00022 -0.00028 -0.00050 -0.05988 D11 1.18715 -0.00014 -0.00014 0.00026 0.00012 1.18727 D12 -1.79262 -0.00009 0.00013 -0.00008 0.00004 -1.79257 D13 -0.45367 -0.00001 -0.00015 0.00018 0.00003 -0.45363 D14 2.84975 0.00004 0.00012 -0.00016 -0.00005 2.84971 D15 -1.09567 -0.00003 -0.00089 -0.00008 -0.00097 -1.09665 D16 3.05598 0.00002 -0.00063 0.00014 -0.00049 3.05549 D17 1.01198 0.00003 -0.00080 0.00003 -0.00077 1.01121 D18 -2.67514 -0.00004 -0.00109 -0.00073 -0.00182 -2.67696 D19 0.44965 0.00000 -0.00052 -0.00048 -0.00101 0.44865 D20 0.24404 0.00002 -0.00082 -0.00066 -0.00148 0.24256 D21 -2.91436 0.00005 -0.00025 -0.00041 -0.00066 -2.91502 D22 1.93139 0.00012 -0.00102 -0.00072 -0.00174 1.92965 D23 -1.22701 0.00015 -0.00045 -0.00047 -0.00092 -1.22793 D24 -1.91028 -0.00002 0.00018 0.00023 0.00041 -1.90987 D25 -0.38773 -0.00005 -0.00077 -0.00082 -0.00159 -0.38932 D26 2.73245 -0.00002 -0.00089 -0.00108 -0.00198 2.73047 D27 3.04386 -0.00004 -0.00051 -0.00126 -0.00177 3.04209 D28 -0.11915 -0.00001 -0.00063 -0.00153 -0.00216 -0.12131 D29 3.11798 0.00002 0.00012 0.00049 0.00061 3.11859 D30 -0.02578 0.00002 0.00053 0.00012 0.00066 -0.02512 D31 -0.00538 -0.00002 -0.00049 0.00022 -0.00027 -0.00565 D32 3.13405 -0.00001 -0.00008 -0.00015 -0.00023 3.13382 D33 -0.03187 0.00003 0.00091 0.00075 0.00166 -0.03021 D34 3.13166 0.00000 0.00103 0.00103 0.00206 3.13372 D35 3.09231 0.00006 0.00150 0.00101 0.00251 3.09482 D36 -0.02735 0.00004 0.00162 0.00129 0.00291 -0.02444 D37 0.02492 -0.00001 0.00001 0.00034 0.00035 0.02527 D38 -3.12535 -0.00002 0.00000 0.00006 0.00006 -3.12529 D39 -3.13976 0.00002 -0.00012 0.00005 -0.00007 -3.13983 D40 -0.00685 0.00001 -0.00013 -0.00023 -0.00036 -0.00721 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004912 0.001800 NO RMS Displacement 0.001571 0.001200 NO Predicted change in Energy=-2.054871D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011512 -1.097464 1.539343 2 6 0 -0.963815 -1.613672 -0.611983 3 6 0 -0.428444 -2.061656 0.574139 4 1 0 0.533746 -1.441018 2.418823 5 1 0 -0.183260 -3.107924 0.724654 6 1 0 -1.107676 -2.286484 -1.458960 7 8 0 0.751589 -0.831691 -1.279737 8 16 0 1.378447 0.257693 -0.554557 9 8 0 1.546892 1.639020 -0.843433 10 6 0 -0.165931 0.242141 1.281753 11 1 0 0.238872 0.993604 1.960989 12 6 0 -1.629574 -0.288365 -0.686787 13 6 0 -2.580489 -0.053525 -1.602285 14 1 0 -3.110034 0.885223 -1.685880 15 1 0 -2.895179 -0.783356 -2.334266 16 6 0 -1.183357 0.712734 0.318071 17 6 0 -1.675476 1.959425 0.383731 18 1 0 -1.351214 2.688224 1.112079 19 1 0 -2.429207 2.341550 -0.288691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408642 0.000000 3 C 1.426575 1.376299 0.000000 4 H 1.090331 3.385009 2.171143 0.000000 5 H 2.176044 2.151431 1.085102 2.482515 0.000000 6 H 3.406635 1.091211 2.155317 4.294913 2.509477 7 O 2.932604 2.000000 2.518363 3.754741 3.173761 8 S 2.855320 2.998582 3.149316 3.527056 3.924626 9 O 3.948998 4.115486 4.427919 4.599502 5.290160 10 C 1.372858 2.768916 2.424276 2.148372 3.396115 11 H 2.147800 3.855455 3.421006 2.494784 4.304562 12 C 2.868522 1.485015 2.485400 3.956435 3.468992 13 C 4.190378 2.455278 3.660698 5.271898 4.526665 14 H 4.892233 3.464677 4.580689 5.961302 5.506533 15 H 4.839322 2.717691 4.022145 5.897618 4.702670 16 C 2.478213 2.515028 2.886643 3.464138 3.970256 17 C 3.667258 3.776894 4.214314 4.537100 5.293483 18 H 4.038414 4.650675 4.868495 4.723483 5.925331 19 H 4.584077 4.230327 4.912815 5.515210 5.980627 6 7 8 9 10 6 H 0.000000 7 O 2.367574 0.000000 8 S 3.670366 1.451067 0.000000 9 O 4.778617 2.631972 1.421227 0.000000 10 C 3.846080 2.925096 2.399453 3.066178 0.000000 11 H 4.926278 3.754582 2.858000 3.161054 1.090837 12 C 2.204792 2.513311 3.060042 3.718775 2.509748 13 C 2.678773 3.436906 4.107038 4.525024 3.772954 14 H 3.757746 4.245571 4.671204 4.792169 4.229437 15 H 2.494137 3.796483 4.745000 5.274702 4.645000 16 C 3.486957 2.946566 2.744335 3.108272 1.478274 17 C 4.663223 4.055626 3.619768 3.462983 2.456468 18 H 5.605110 4.746827 4.016989 3.650189 2.723418 19 H 4.953248 4.600988 4.348720 4.075616 3.463557 11 12 13 14 15 11 H 0.000000 12 C 3.485004 0.000000 13 C 4.662853 1.340718 0.000000 14 H 4.952431 2.137114 1.081043 0.000000 15 H 5.606164 2.135640 1.080499 1.802977 0.000000 16 C 2.191074 1.486959 2.495375 2.785257 3.493352 17 C 2.661820 2.490115 2.969053 2.737728 4.049448 18 H 2.474017 3.489051 4.049207 3.764682 5.129618 19 H 3.741211 2.777470 2.735836 2.129918 3.763847 16 17 18 19 16 C 0.000000 17 C 1.341913 0.000000 18 H 2.135693 1.080178 0.000000 19 H 2.138537 1.079944 1.801224 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131788 -1.311762 1.578078 2 6 0 -1.029641 -1.348592 -0.531728 3 6 0 -0.519882 -2.043554 0.541292 4 1 0 0.652835 -1.865223 2.359751 5 1 0 -0.471602 -3.127581 0.541792 6 1 0 -1.350750 -1.862549 -1.439185 7 8 0 0.760658 -0.809713 -1.241964 8 16 0 1.627557 0.038230 -0.445050 9 8 0 2.040466 1.391782 -0.576541 10 6 0 0.222310 0.055868 1.499775 11 1 0 0.804033 0.621532 2.228848 12 6 0 -1.431742 0.073676 -0.387718 13 6 0 -2.373191 0.600230 -1.183921 14 1 0 -2.716636 1.622397 -1.107278 15 1 0 -2.865664 0.046334 -1.970146 16 6 0 -0.741911 0.830677 0.690303 17 6 0 -0.980570 2.125623 0.948931 18 1 0 -0.479138 2.677258 1.730627 19 1 0 -1.685954 2.726607 0.394376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2939905 1.0835243 0.9259415 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6732417182 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 0.000343 -0.000768 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) = 0.825827345994E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011245 -0.000003287 0.000004509 2 6 -0.008185454 -0.003694859 0.003229398 3 6 -0.000024960 -0.000014138 -0.000001801 4 1 -0.000013829 0.000004627 -0.000004914 5 1 0.000013377 0.000000123 -0.000008585 6 1 0.000019333 -0.000005074 -0.000012898 7 8 0.008142005 0.003690227 -0.003258182 8 16 0.003443665 0.000027762 -0.003980524 9 8 -0.000011437 0.000022968 -0.000023533 10 6 -0.003409585 -0.000001388 0.004074045 11 1 -0.000000514 -0.000003219 -0.000007369 12 6 0.000008529 -0.000018264 -0.000029010 13 6 0.000006204 0.000010461 -0.000000697 14 1 0.000000416 0.000000511 0.000000768 15 1 -0.000002889 -0.000006230 0.000004367 16 6 0.000002451 -0.000010294 0.000002140 17 6 0.000007904 0.000001705 0.000010480 18 1 -0.000003450 -0.000000968 -0.000000493 19 1 -0.000003012 -0.000000663 0.000002299 ------------------------------------------------------------------- Cartesian Forces: Max 0.008185454 RMS 0.002041417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009400392 RMS 0.001153387 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -2.53D-07 DEPred=-2.05D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.30D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00990 0.01309 0.01511 0.01741 Eigenvalues --- 0.01853 0.01975 0.02232 0.02756 0.02900 Eigenvalues --- 0.02946 0.02983 0.03038 0.03174 0.05824 Eigenvalues --- 0.09787 0.11327 0.15212 0.15786 0.15797 Eigenvalues --- 0.15995 0.16000 0.16002 0.16274 0.16699 Eigenvalues --- 0.20398 0.22935 0.23640 0.24407 0.25076 Eigenvalues --- 0.25574 0.30716 0.32527 0.33101 0.33547 Eigenvalues --- 0.35537 0.35728 0.35744 0.35883 0.35911 Eigenvalues --- 0.36004 0.36658 0.40451 0.45344 0.52633 Eigenvalues --- 0.58553 0.59502 0.64070 0.894921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.77413789D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24530 -0.16133 -0.16059 0.07621 0.00041 Iteration 1 RMS(Cart)= 0.00064316 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69584 0.00000 0.00001 0.00002 0.00003 2.69587 R2 2.06043 -0.00001 -0.00005 -0.00002 -0.00007 2.06036 R3 2.59433 0.00001 0.00002 -0.00002 0.00000 2.59433 R4 2.60083 -0.00003 0.00000 -0.00002 -0.00002 2.60081 R5 2.06209 0.00001 0.00004 0.00002 0.00007 2.06216 R6 3.77945 0.00940 0.00000 0.00000 0.00000 3.77945 R7 2.80627 -0.00002 -0.00003 -0.00005 -0.00008 2.80619 R8 2.05054 0.00000 -0.00004 0.00001 -0.00002 2.05052 R9 2.74212 0.00006 0.00009 0.00007 0.00016 2.74228 R10 2.68573 0.00003 0.00004 0.00001 0.00005 2.68578 R11 4.53431 0.00545 0.00000 0.00000 0.00000 4.53431 R12 2.06138 -0.00001 0.00003 -0.00003 0.00000 2.06138 R13 2.79353 -0.00002 0.00002 -0.00001 0.00002 2.79355 R14 2.53359 0.00000 -0.00001 0.00000 -0.00001 2.53358 R15 2.80995 -0.00001 0.00001 0.00002 0.00003 2.80998 R16 2.04288 0.00000 0.00001 0.00000 0.00001 2.04289 R17 2.04185 0.00000 0.00000 0.00001 0.00001 2.04185 R18 2.53585 0.00000 0.00000 0.00000 0.00000 2.53585 R19 2.04124 0.00000 0.00001 -0.00001 0.00000 2.04124 R20 2.04080 0.00000 0.00000 0.00000 0.00000 2.04080 A1 2.07024 0.00000 -0.00009 0.00003 -0.00005 2.07019 A2 2.09403 0.00000 -0.00006 0.00003 -0.00003 2.09400 A3 2.11187 0.00000 0.00015 -0.00005 0.00010 2.11197 A4 2.11708 -0.00002 -0.00015 -0.00001 -0.00015 2.11693 A5 1.65226 -0.00009 -0.00003 0.00008 0.00006 1.65231 A6 2.10400 0.00006 0.00004 0.00007 0.00012 2.10412 A7 1.66594 0.00012 -0.00033 -0.00011 -0.00044 1.66550 A8 2.03987 -0.00002 0.00015 -0.00002 0.00013 2.04000 A9 1.58956 -0.00009 0.00016 -0.00017 -0.00001 1.58955 A10 2.06779 -0.00004 0.00001 -0.00001 0.00001 2.06780 A11 2.08496 0.00001 -0.00009 0.00001 -0.00009 2.08487 A12 2.11916 0.00002 0.00007 -0.00005 0.00002 2.11918 A13 2.09117 -0.00044 -0.00011 -0.00016 -0.00027 2.09090 A14 2.31759 -0.00006 -0.00018 -0.00018 -0.00036 2.31723 A15 2.11020 0.00000 0.00010 0.00001 0.00011 2.11031 A16 2.10640 0.00000 -0.00004 -0.00007 -0.00011 2.10629 A17 2.02865 0.00000 -0.00008 0.00005 -0.00003 2.02862 A18 2.10446 0.00001 0.00008 0.00001 0.00009 2.10455 A19 2.01781 -0.00002 -0.00008 0.00000 -0.00007 2.01773 A20 2.16080 0.00001 0.00000 -0.00001 -0.00002 2.16078 A21 2.15596 0.00000 -0.00001 0.00001 0.00000 2.15596 A22 2.15417 0.00000 0.00000 -0.00002 -0.00003 2.15414 A23 1.97305 0.00000 0.00001 0.00002 0.00003 1.97308 A24 2.01834 0.00000 0.00004 0.00003 0.00008 2.01841 A25 2.11327 -0.00001 -0.00004 -0.00006 -0.00010 2.11316 A26 2.15136 0.00001 0.00000 0.00002 0.00002 2.15138 A27 2.15284 0.00000 0.00000 0.00001 0.00001 2.15285 A28 2.15822 0.00000 -0.00001 0.00000 -0.00001 2.15821 A29 1.97210 0.00000 0.00001 -0.00001 0.00000 1.97210 D1 -2.99979 0.00001 -0.00016 0.00008 -0.00008 -2.99986 D2 -0.01670 -0.00004 -0.00020 -0.00025 -0.00045 -0.01715 D3 0.01586 -0.00002 -0.00012 0.00022 0.00010 0.01596 D4 2.99894 -0.00006 -0.00017 -0.00011 -0.00027 2.99867 D5 -3.03132 0.00001 0.00011 -0.00010 0.00001 -3.03131 D6 0.41366 0.00003 0.00022 -0.00006 0.00015 0.41382 D7 -0.01873 -0.00001 0.00012 0.00006 0.00018 -0.01856 D8 -2.85694 0.00000 0.00023 0.00009 0.00032 -2.85661 D9 2.91996 -0.00006 -0.00029 -0.00014 -0.00043 2.91953 D10 -0.05988 -0.00001 -0.00023 0.00019 -0.00004 -0.05992 D11 1.18727 -0.00014 0.00015 -0.00006 0.00009 1.18736 D12 -1.79257 -0.00010 0.00021 0.00027 0.00048 -1.79209 D13 -0.45363 0.00000 -0.00002 0.00008 0.00006 -0.45358 D14 2.84971 0.00005 0.00004 0.00041 0.00045 2.85016 D15 -1.09665 0.00000 -0.00021 0.00004 -0.00017 -1.09682 D16 3.05549 0.00001 0.00000 0.00005 0.00005 3.05553 D17 1.01121 0.00004 -0.00015 0.00010 -0.00005 1.01116 D18 -2.67696 -0.00003 -0.00010 -0.00048 -0.00057 -2.67753 D19 0.44865 -0.00001 0.00002 -0.00056 -0.00054 0.44811 D20 0.24256 0.00003 0.00012 -0.00027 -0.00015 0.24241 D21 -2.91502 0.00005 0.00024 -0.00035 -0.00011 -2.91513 D22 1.92965 0.00012 -0.00016 -0.00048 -0.00064 1.92901 D23 -1.22793 0.00014 -0.00004 -0.00056 -0.00061 -1.22853 D24 -1.90987 0.00001 -0.00005 0.00029 0.00024 -1.90963 D25 -0.38932 -0.00003 -0.00020 -0.00043 -0.00063 -0.38995 D26 2.73047 -0.00001 -0.00029 -0.00059 -0.00089 2.72958 D27 3.04209 -0.00002 -0.00013 -0.00039 -0.00052 3.04157 D28 -0.12131 0.00001 -0.00022 -0.00055 -0.00077 -0.12208 D29 3.11859 0.00001 0.00012 -0.00009 0.00003 3.11863 D30 -0.02512 0.00002 0.00005 0.00027 0.00032 -0.02481 D31 -0.00565 -0.00001 -0.00001 0.00001 0.00000 -0.00565 D32 3.13382 -0.00001 -0.00008 0.00036 0.00028 3.13410 D33 -0.03021 0.00003 0.00008 0.00071 0.00079 -0.02942 D34 3.13372 0.00001 0.00017 0.00088 0.00105 3.13477 D35 3.09482 0.00006 0.00021 0.00062 0.00083 3.09565 D36 -0.02444 0.00003 0.00030 0.00079 0.00109 -0.02335 D37 0.02527 -0.00001 0.00000 0.00008 0.00008 0.02535 D38 -3.12529 -0.00001 -0.00002 0.00022 0.00020 -3.12509 D39 -3.13983 0.00001 -0.00010 -0.00010 -0.00019 -3.14003 D40 -0.00721 0.00002 -0.00012 0.00004 -0.00007 -0.00728 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001955 0.001800 NO RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-5.761000D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011395 -1.097268 1.539432 2 6 0 -0.964011 -1.613660 -0.611724 3 6 0 -0.428637 -2.061544 0.574423 4 1 0 0.533780 -1.440846 2.418911 5 1 0 -0.183331 -3.107761 0.724999 6 1 0 -1.107673 -2.286654 -1.458634 7 8 0 0.751494 -0.832302 -1.279945 8 16 0 1.378412 0.257275 -0.554936 9 8 0 1.546515 1.638535 -0.844468 10 6 0 -0.165659 0.242316 1.281637 11 1 0 0.239325 0.993919 1.960609 12 6 0 -1.629434 -0.288252 -0.686891 13 6 0 -2.579893 -0.053137 -1.602785 14 1 0 -3.109125 0.885774 -1.686610 15 1 0 -2.894653 -0.782988 -2.334721 16 6 0 -1.183350 0.712752 0.318144 17 6 0 -1.675990 1.959206 0.384361 18 1 0 -1.351946 2.687862 1.112946 19 1 0 -2.430053 2.341233 -0.287743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408653 0.000000 3 C 1.426591 1.376288 0.000000 4 H 1.090295 3.384965 2.171094 0.000000 5 H 2.175993 2.151425 1.085090 2.482376 0.000000 6 H 3.406592 1.091246 2.155246 4.294778 2.509358 7 O 2.932763 2.000000 2.518417 3.754898 3.173549 8 S 2.855298 2.998427 3.149253 3.527149 3.924378 9 O 3.949010 4.115056 4.427760 4.599767 5.289889 10 C 1.372859 2.768904 2.424269 2.148404 3.396053 11 H 2.147863 3.855435 3.421044 2.494960 4.304550 12 C 2.868636 1.484973 2.485436 3.956510 3.469047 13 C 4.190576 2.455302 3.660852 5.272071 4.526900 14 H 4.892417 3.464688 4.580826 5.961478 5.506765 15 H 4.839526 2.717740 4.022320 5.897791 4.702949 16 C 2.478144 2.514946 2.886518 3.464064 3.970125 17 C 3.667029 3.776833 4.214077 4.536830 5.293225 18 H 4.038091 4.650599 4.868200 4.723107 5.924983 19 H 4.583860 4.230298 4.912580 5.514926 5.980381 6 7 8 9 10 6 H 0.000000 7 O 2.367187 0.000000 8 S 3.669995 1.451152 0.000000 9 O 4.777973 2.631869 1.421255 0.000000 10 C 3.846058 2.925351 2.399453 3.066152 0.000000 11 H 4.926235 3.754810 2.857994 3.161129 1.090836 12 C 2.204866 2.513269 3.059762 3.718062 2.509829 13 C 2.678957 3.436490 4.106400 4.523719 3.773024 14 H 3.757936 4.245179 4.670513 4.790703 4.229483 15 H 2.494361 3.795968 4.744350 5.273386 4.645073 16 C 3.486990 2.946982 2.744512 3.108199 1.478284 17 C 4.663362 4.056491 3.620528 3.463725 2.456403 18 H 5.605222 4.747836 4.018015 3.651525 2.723313 19 H 4.953485 4.601960 4.349561 4.076373 3.463508 11 12 13 14 15 11 H 0.000000 12 C 3.485037 0.000000 13 C 4.662842 1.340714 0.000000 14 H 4.952376 2.137115 1.081049 0.000000 15 H 5.606164 2.135623 1.080503 1.803001 0.000000 16 C 2.191062 1.486975 2.495373 2.785244 3.493349 17 C 2.661723 2.490144 2.969060 2.737710 4.049466 18 H 2.473888 3.489079 4.049213 3.764667 5.129635 19 H 3.741112 2.777499 2.735835 2.129867 3.763872 16 17 18 19 16 C 0.000000 17 C 1.341912 0.000000 18 H 2.135696 1.080176 0.000000 19 H 2.138532 1.079944 1.801221 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132749 -1.311413 1.578344 2 6 0 -1.028189 -1.349528 -0.531723 3 6 0 -0.518100 -2.043897 0.541510 4 1 0 0.653979 -1.864366 2.360204 5 1 0 -0.468586 -3.127857 0.542065 6 1 0 -1.348273 -1.864017 -1.439283 7 8 0 0.761780 -0.809380 -1.241830 8 16 0 1.627606 0.039629 -0.444727 9 8 0 2.038802 1.393688 -0.576667 10 6 0 0.222046 0.056290 1.499881 11 1 0 0.803110 0.622671 2.228922 12 6 0 -1.431459 0.072415 -0.388214 13 6 0 -2.372670 0.598267 -1.185155 14 1 0 -2.716858 1.620216 -1.108855 15 1 0 -2.864357 0.043874 -1.971525 16 6 0 -0.742937 0.830004 0.690253 17 6 0 -0.983530 2.124491 0.949382 18 1 0 -0.483176 2.676489 1.731510 19 1 0 -1.689642 2.724691 0.394905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2937815 1.0835486 0.9260852 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6731918827 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000132 -0.000485 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) = 0.825819961830E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014294 -0.000007743 -0.000006305 2 6 -0.008159124 -0.003727744 0.003191486 3 6 0.000001648 0.000004074 0.000011579 4 1 0.000003050 0.000007284 0.000006077 5 1 0.000000629 -0.000010489 -0.000006210 6 1 -0.000002729 0.000005785 -0.000003962 7 8 0.008160377 0.003726048 -0.003218793 8 16 0.003422444 0.000006724 -0.004013774 9 8 -0.000010090 0.000015747 -0.000016277 10 6 -0.003410981 -0.000009185 0.004060210 11 1 0.000002226 -0.000009808 -0.000005698 12 6 0.000010326 0.000000351 -0.000007475 13 6 -0.000011668 -0.000000011 0.000008449 14 1 0.000005917 0.000000375 -0.000003859 15 1 0.000002814 -0.000001385 -0.000002075 16 6 -0.000000575 -0.000001547 0.000003540 17 6 0.000002145 0.000001018 0.000005604 18 1 -0.000000788 -0.000000165 -0.000002993 19 1 -0.000001325 0.000000672 0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.008160377 RMS 0.002040960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009402719 RMS 0.001153297 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -7.38D-08 DEPred=-5.76D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 3.02D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00195 0.00988 0.01280 0.01430 0.01707 Eigenvalues --- 0.01833 0.01960 0.02350 0.02730 0.02896 Eigenvalues --- 0.02922 0.02976 0.03153 0.03283 0.05743 Eigenvalues --- 0.09084 0.11103 0.15033 0.15751 0.15862 Eigenvalues --- 0.15975 0.16000 0.16003 0.16063 0.16653 Eigenvalues --- 0.19568 0.22131 0.23325 0.24974 0.25036 Eigenvalues --- 0.25469 0.30784 0.32653 0.33061 0.33569 Eigenvalues --- 0.35602 0.35714 0.35822 0.35903 0.35946 Eigenvalues --- 0.36017 0.36394 0.41341 0.47152 0.52964 Eigenvalues --- 0.58572 0.59359 0.63761 0.891231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.75467677D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30997 -0.20657 -0.19393 0.08711 0.00342 Iteration 1 RMS(Cart)= 0.00028093 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69587 -0.00001 0.00001 -0.00002 -0.00001 2.69586 R2 2.06036 0.00000 -0.00003 0.00002 -0.00001 2.06035 R3 2.59433 0.00001 -0.00002 0.00005 0.00003 2.59435 R4 2.60081 -0.00002 0.00002 0.00000 0.00002 2.60082 R5 2.06216 0.00000 0.00002 0.00000 0.00002 2.06218 R6 3.77945 0.00940 0.00000 0.00000 0.00000 3.77945 R7 2.80619 -0.00001 -0.00005 0.00004 -0.00001 2.80618 R8 2.05052 0.00001 0.00000 0.00001 0.00001 2.05054 R9 2.74228 0.00002 0.00008 0.00001 0.00009 2.74237 R10 2.68578 0.00002 0.00002 0.00003 0.00005 2.68584 R11 4.53431 0.00544 0.00000 0.00000 0.00000 4.53431 R12 2.06138 -0.00001 -0.00001 -0.00002 -0.00003 2.06135 R13 2.79355 -0.00002 0.00001 -0.00002 -0.00001 2.79354 R14 2.53358 0.00000 -0.00001 0.00001 0.00000 2.53358 R15 2.80998 -0.00002 0.00001 0.00000 0.00001 2.80999 R16 2.04289 0.00000 0.00000 0.00000 0.00000 2.04288 R17 2.04185 0.00000 0.00000 0.00000 0.00001 2.04186 R18 2.53585 0.00000 0.00001 0.00000 0.00000 2.53585 R19 2.04124 0.00000 0.00000 -0.00001 -0.00001 2.04123 R20 2.04080 0.00000 0.00000 0.00000 0.00000 2.04080 A1 2.07019 0.00001 0.00000 0.00002 0.00002 2.07021 A2 2.09400 0.00000 -0.00001 0.00001 0.00000 2.09400 A3 2.11197 -0.00001 0.00002 -0.00004 -0.00003 2.11194 A4 2.11693 -0.00001 -0.00004 0.00002 -0.00002 2.11690 A5 1.65231 -0.00009 0.00006 0.00005 0.00011 1.65242 A6 2.10412 0.00005 0.00002 0.00002 0.00004 2.10416 A7 1.66550 0.00014 -0.00020 0.00001 -0.00019 1.66531 A8 2.04000 -0.00003 0.00005 -0.00004 0.00001 2.04001 A9 1.58955 -0.00009 0.00003 -0.00005 -0.00001 1.58953 A10 2.06780 -0.00004 0.00000 -0.00001 -0.00001 2.06779 A11 2.08487 0.00002 -0.00002 0.00005 0.00003 2.08490 A12 2.11918 0.00002 0.00000 -0.00002 -0.00003 2.11915 A13 2.09090 -0.00043 -0.00012 -0.00008 -0.00020 2.09070 A14 2.31723 -0.00005 -0.00018 -0.00019 -0.00037 2.31686 A15 2.11031 -0.00002 0.00003 -0.00001 0.00002 2.11033 A16 2.10629 0.00002 -0.00003 -0.00003 -0.00006 2.10623 A17 2.02862 0.00000 0.00002 0.00002 0.00004 2.02866 A18 2.10455 0.00001 0.00003 0.00000 0.00003 2.10458 A19 2.01773 -0.00002 -0.00003 0.00002 -0.00002 2.01772 A20 2.16078 0.00001 0.00000 -0.00001 -0.00001 2.16077 A21 2.15596 0.00000 0.00000 0.00000 0.00000 2.15596 A22 2.15414 0.00000 -0.00002 -0.00001 -0.00002 2.15412 A23 1.97308 0.00000 0.00001 0.00001 0.00002 1.97310 A24 2.01841 -0.00002 0.00002 -0.00002 0.00001 2.01842 A25 2.11316 0.00001 -0.00003 -0.00001 -0.00003 2.11313 A26 2.15138 0.00001 0.00000 0.00002 0.00003 2.15141 A27 2.15285 0.00000 0.00001 0.00000 0.00001 2.15286 A28 2.15821 0.00000 0.00000 0.00000 0.00000 2.15821 A29 1.97210 0.00000 -0.00001 0.00000 -0.00001 1.97209 D1 -2.99986 0.00001 -0.00010 0.00005 -0.00006 -2.99992 D2 -0.01715 -0.00003 -0.00022 0.00011 -0.00011 -0.01726 D3 0.01596 -0.00002 -0.00009 -0.00004 -0.00013 0.01583 D4 2.99867 -0.00006 -0.00021 0.00002 -0.00018 2.99849 D5 -3.03131 0.00002 0.00021 0.00004 0.00025 -3.03106 D6 0.41382 0.00003 0.00010 0.00014 0.00024 0.41406 D7 -0.01856 -0.00001 0.00022 -0.00004 0.00018 -0.01838 D8 -2.85661 0.00000 0.00011 0.00006 0.00017 -2.85644 D9 2.91953 -0.00005 -0.00012 0.00010 -0.00002 2.91951 D10 -0.05992 -0.00001 0.00000 0.00003 0.00003 -0.05988 D11 1.18736 -0.00015 0.00009 0.00005 0.00014 1.18750 D12 -1.79209 -0.00011 0.00021 -0.00003 0.00019 -1.79190 D13 -0.45358 0.00001 0.00002 0.00007 0.00008 -0.45349 D14 2.85016 0.00004 0.00014 -0.00001 0.00013 2.85029 D15 -1.09682 0.00000 0.00014 0.00003 0.00017 -1.09664 D16 3.05553 0.00001 0.00020 0.00000 0.00021 3.05574 D17 1.01116 0.00004 0.00017 0.00005 0.00021 1.01137 D18 -2.67753 -0.00003 0.00004 -0.00028 -0.00024 -2.67777 D19 0.44811 0.00000 0.00002 -0.00018 -0.00016 0.44794 D20 0.24241 0.00002 0.00016 -0.00031 -0.00015 0.24227 D21 -2.91513 0.00005 0.00013 -0.00020 -0.00007 -2.91521 D22 1.92901 0.00013 -0.00005 -0.00032 -0.00036 1.92865 D23 -1.22853 0.00015 -0.00007 -0.00022 -0.00029 -1.22882 D24 -1.90963 0.00001 -0.00007 0.00011 0.00004 -1.90959 D25 -0.38995 -0.00003 -0.00006 -0.00025 -0.00031 -0.39026 D26 2.72958 -0.00001 -0.00011 -0.00028 -0.00039 2.72920 D27 3.04157 -0.00002 -0.00017 -0.00015 -0.00032 3.04125 D28 -0.12208 0.00001 -0.00022 -0.00018 -0.00040 -0.12248 D29 3.11863 0.00002 0.00000 0.00028 0.00027 3.11890 D30 -0.02481 0.00001 0.00008 -0.00005 0.00003 -0.02478 D31 -0.00565 -0.00001 0.00003 0.00017 0.00019 -0.00546 D32 3.13410 -0.00002 0.00011 -0.00016 -0.00005 3.13405 D33 -0.02942 0.00003 0.00000 0.00027 0.00027 -0.02915 D34 3.13477 0.00000 0.00006 0.00029 0.00035 3.13512 D35 3.09565 0.00006 -0.00002 0.00037 0.00035 3.09599 D36 -0.02335 0.00003 0.00003 0.00040 0.00043 -0.02292 D37 0.02535 -0.00001 0.00003 0.00005 0.00008 0.02543 D38 -3.12509 -0.00001 0.00001 0.00005 0.00007 -3.12502 D39 -3.14003 0.00001 -0.00002 0.00003 0.00000 -3.14003 D40 -0.00728 0.00001 -0.00004 0.00003 -0.00001 -0.00730 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-2.045330D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4266 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3729 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3763 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R6 R(2,7) 2.0 -DE/DX = 0.0094 ! ! R7 R(2,12) 1.485 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0851 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4512 -DE/DX = 0.0 ! ! R10 R(8,9) 1.4213 -DE/DX = 0.0 ! ! R11 R(8,10) 2.3995 -DE/DX = 0.0054 ! ! R12 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,16) 1.4783 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3407 -DE/DX = 0.0 ! ! R15 R(12,16) 1.487 -DE/DX = 0.0 ! ! R16 R(13,14) 1.081 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0805 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3419 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0802 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(3,1,4) 118.6131 -DE/DX = 0.0 ! ! A2 A(3,1,10) 119.9775 -DE/DX = 0.0 ! ! A3 A(4,1,10) 121.007 -DE/DX = 0.0 ! ! A4 A(3,2,6) 121.291 -DE/DX = 0.0 ! ! A5 A(3,2,7) 94.6705 -DE/DX = -0.0001 ! ! A6 A(3,2,12) 120.5572 -DE/DX = 0.0001 ! ! A7 A(6,2,7) 95.426 -DE/DX = 0.0001 ! ! A8 A(6,2,12) 116.8833 -DE/DX = 0.0 ! ! A9 A(7,2,12) 91.0744 -DE/DX = -0.0001 ! ! A10 A(1,3,2) 118.4763 -DE/DX = 0.0 ! ! A11 A(1,3,5) 119.4541 -DE/DX = 0.0 ! ! A12 A(2,3,5) 121.4201 -DE/DX = 0.0 ! ! A13 A(2,7,8) 119.7998 -DE/DX = -0.0004 ! ! A14 A(7,8,9) 132.7676 -DE/DX = 0.0 ! ! A15 A(1,10,11) 120.9118 -DE/DX = 0.0 ! ! A16 A(1,10,16) 120.6813 -DE/DX = 0.0 ! ! A17 A(11,10,16) 116.2315 -DE/DX = 0.0 ! ! A18 A(2,12,13) 120.5821 -DE/DX = 0.0 ! ! A19 A(2,12,16) 115.6075 -DE/DX = 0.0 ! ! A20 A(13,12,16) 123.8036 -DE/DX = 0.0 ! ! A21 A(12,13,14) 123.5273 -DE/DX = 0.0 ! ! A22 A(12,13,15) 123.4233 -DE/DX = 0.0 ! ! A23 A(14,13,15) 113.0493 -DE/DX = 0.0 ! ! A24 A(10,16,12) 115.6466 -DE/DX = 0.0 ! ! A25 A(10,16,17) 121.0754 -DE/DX = 0.0 ! ! A26 A(12,16,17) 123.2651 -DE/DX = 0.0 ! ! A27 A(16,17,18) 123.349 -DE/DX = 0.0 ! ! A28 A(16,17,19) 123.6563 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.993 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -171.8795 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) -0.9826 -DE/DX = 0.0 ! ! D3 D(10,1,3,2) 0.9142 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 171.8111 -DE/DX = -0.0001 ! ! D5 D(3,1,10,11) -173.6813 -DE/DX = 0.0 ! ! D6 D(3,1,10,16) 23.7099 -DE/DX = 0.0 ! ! D7 D(4,1,10,11) -1.0632 -DE/DX = 0.0 ! ! D8 D(4,1,10,16) -163.6719 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 167.2769 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) -3.433 -DE/DX = 0.0 ! ! D11 D(7,2,3,1) 68.0305 -DE/DX = -0.0002 ! ! D12 D(7,2,3,5) -102.6793 -DE/DX = -0.0001 ! ! D13 D(12,2,3,1) -25.9881 -DE/DX = 0.0 ! ! D14 D(12,2,3,5) 163.3021 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -62.8429 -DE/DX = 0.0 ! ! D16 D(6,2,7,8) 175.0691 -DE/DX = 0.0 ! ! D17 D(12,2,7,8) 57.9351 -DE/DX = 0.0 ! ! D18 D(3,2,12,13) -153.4114 -DE/DX = 0.0 ! ! D19 D(3,2,12,16) 25.6746 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 13.8893 -DE/DX = 0.0 ! ! D21 D(6,2,12,16) -167.0248 -DE/DX = 0.0 ! ! D22 D(7,2,12,13) 110.5243 -DE/DX = 0.0001 ! ! D23 D(7,2,12,16) -70.3898 -DE/DX = 0.0002 ! ! D24 D(2,7,8,9) -109.4139 -DE/DX = 0.0 ! ! D25 D(1,10,16,12) -22.3423 -DE/DX = 0.0 ! ! D26 D(1,10,16,17) 156.3937 -DE/DX = 0.0 ! ! D27 D(11,10,16,12) 174.2692 -DE/DX = 0.0 ! ! D28 D(11,10,16,17) -6.9948 -DE/DX = 0.0 ! ! D29 D(2,12,13,14) 178.6841 -DE/DX = 0.0 ! ! D30 D(2,12,13,15) -1.4212 -DE/DX = 0.0 ! ! D31 D(16,12,13,14) -0.3238 -DE/DX = 0.0 ! ! D32 D(16,12,13,15) 179.5708 -DE/DX = 0.0 ! ! D33 D(2,12,16,10) -1.6855 -DE/DX = 0.0 ! ! D34 D(2,12,16,17) 179.6093 -DE/DX = 0.0 ! ! D35 D(13,12,16,10) 177.3675 -DE/DX = 0.0001 ! ! D36 D(13,12,16,17) -1.3378 -DE/DX = 0.0 ! ! D37 D(10,16,17,18) 1.4525 -DE/DX = 0.0 ! ! D38 D(10,16,17,19) -179.0545 -DE/DX = 0.0 ! ! D39 D(12,16,17,18) -179.9103 -DE/DX = 0.0 ! ! D40 D(12,16,17,19) -0.4173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011395 -1.097268 1.539432 2 6 0 -0.964011 -1.613660 -0.611724 3 6 0 -0.428637 -2.061544 0.574423 4 1 0 0.533780 -1.440846 2.418911 5 1 0 -0.183331 -3.107761 0.724999 6 1 0 -1.107673 -2.286654 -1.458634 7 8 0 0.751494 -0.832302 -1.279945 8 16 0 1.378412 0.257275 -0.554936 9 8 0 1.546515 1.638535 -0.844468 10 6 0 -0.165659 0.242316 1.281637 11 1 0 0.239325 0.993919 1.960609 12 6 0 -1.629434 -0.288252 -0.686891 13 6 0 -2.579893 -0.053137 -1.602785 14 1 0 -3.109125 0.885774 -1.686610 15 1 0 -2.894653 -0.782988 -2.334721 16 6 0 -1.183350 0.712752 0.318144 17 6 0 -1.675990 1.959206 0.384361 18 1 0 -1.351946 2.687862 1.112946 19 1 0 -2.430053 2.341233 -0.287743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408653 0.000000 3 C 1.426591 1.376288 0.000000 4 H 1.090295 3.384965 2.171094 0.000000 5 H 2.175993 2.151425 1.085090 2.482376 0.000000 6 H 3.406592 1.091246 2.155246 4.294778 2.509358 7 O 2.932763 2.000000 2.518417 3.754898 3.173549 8 S 2.855298 2.998427 3.149253 3.527149 3.924378 9 O 3.949010 4.115056 4.427760 4.599767 5.289889 10 C 1.372859 2.768904 2.424269 2.148404 3.396053 11 H 2.147863 3.855435 3.421044 2.494960 4.304550 12 C 2.868636 1.484973 2.485436 3.956510 3.469047 13 C 4.190576 2.455302 3.660852 5.272071 4.526900 14 H 4.892417 3.464688 4.580826 5.961478 5.506765 15 H 4.839526 2.717740 4.022320 5.897791 4.702949 16 C 2.478144 2.514946 2.886518 3.464064 3.970125 17 C 3.667029 3.776833 4.214077 4.536830 5.293225 18 H 4.038091 4.650599 4.868200 4.723107 5.924983 19 H 4.583860 4.230298 4.912580 5.514926 5.980381 6 7 8 9 10 6 H 0.000000 7 O 2.367187 0.000000 8 S 3.669995 1.451152 0.000000 9 O 4.777973 2.631869 1.421255 0.000000 10 C 3.846058 2.925351 2.399453 3.066152 0.000000 11 H 4.926235 3.754810 2.857994 3.161129 1.090836 12 C 2.204866 2.513269 3.059762 3.718062 2.509829 13 C 2.678957 3.436490 4.106400 4.523719 3.773024 14 H 3.757936 4.245179 4.670513 4.790703 4.229483 15 H 2.494361 3.795968 4.744350 5.273386 4.645073 16 C 3.486990 2.946982 2.744512 3.108199 1.478284 17 C 4.663362 4.056491 3.620528 3.463725 2.456403 18 H 5.605222 4.747836 4.018015 3.651525 2.723313 19 H 4.953485 4.601960 4.349561 4.076373 3.463508 11 12 13 14 15 11 H 0.000000 12 C 3.485037 0.000000 13 C 4.662842 1.340714 0.000000 14 H 4.952376 2.137115 1.081049 0.000000 15 H 5.606164 2.135623 1.080503 1.803001 0.000000 16 C 2.191062 1.486975 2.495373 2.785244 3.493349 17 C 2.661723 2.490144 2.969060 2.737710 4.049466 18 H 2.473888 3.489079 4.049213 3.764667 5.129635 19 H 3.741112 2.777499 2.735835 2.129867 3.763872 16 17 18 19 16 C 0.000000 17 C 1.341912 0.000000 18 H 2.135696 1.080176 0.000000 19 H 2.138532 1.079944 1.801221 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132749 -1.311413 1.578344 2 6 0 -1.028189 -1.349528 -0.531723 3 6 0 -0.518100 -2.043897 0.541510 4 1 0 0.653979 -1.864366 2.360204 5 1 0 -0.468586 -3.127857 0.542065 6 1 0 -1.348273 -1.864017 -1.439283 7 8 0 0.761780 -0.809380 -1.241830 8 16 0 1.627606 0.039629 -0.444727 9 8 0 2.038802 1.393688 -0.576667 10 6 0 0.222046 0.056290 1.499881 11 1 0 0.803110 0.622671 2.228922 12 6 0 -1.431459 0.072415 -0.388214 13 6 0 -2.372670 0.598267 -1.185155 14 1 0 -2.716858 1.620216 -1.108855 15 1 0 -2.864357 0.043874 -1.971525 16 6 0 -0.742937 0.830004 0.690253 17 6 0 -0.983530 2.124491 0.949382 18 1 0 -0.483176 2.676489 1.731510 19 1 0 -1.689642 2.724691 0.394905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2937815 1.0835486 0.9260852 ********************************************************************** 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 -- -1.17227 -1.10824 -1.07893 -1.01405 -0.99033 Alpha occ. eigenvalues -- -0.90035 -0.84492 -0.77029 -0.74380 -0.71714 Alpha occ. eigenvalues -- -0.63219 -0.60628 -0.59841 -0.58317 -0.54455 Alpha occ. eigenvalues -- -0.53887 -0.52590 -0.52166 -0.50946 -0.48981 Alpha occ. eigenvalues -- -0.47348 -0.45280 -0.44177 -0.43358 -0.42681 Alpha occ. eigenvalues -- -0.40169 -0.37250 -0.34751 -0.31075 Alpha virt. eigenvalues -- -0.03037 -0.01354 0.02234 0.02984 0.04392 Alpha virt. eigenvalues -- 0.08688 0.10552 0.13661 0.13892 0.15280 Alpha virt. eigenvalues -- 0.16621 0.17840 0.19095 0.19713 0.20815 Alpha virt. eigenvalues -- 0.21251 0.21357 0.21599 0.22004 0.22406 Alpha virt. eigenvalues -- 0.22731 0.22810 0.23825 0.28587 0.29532 Alpha virt. eigenvalues -- 0.30011 0.30809 0.33655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027826 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.927655 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.309875 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861929 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.836745 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854784 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.605382 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.837061 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.603385 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.309908 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.834540 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.002558 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.330152 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840029 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842730 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.943435 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.351762 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839557 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 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840687 Mulliken charges: 1 1 C -0.027826 2 C 0.072345 3 C -0.309875 4 H 0.138071 5 H 0.163255 6 H 0.145216 7 O -0.605382 8 S 1.162939 9 O -0.603385 10 C -0.309908 11 H 0.165460 12 C -0.002558 13 C -0.330152 14 H 0.159971 15 H 0.157270 16 C 0.056565 17 C -0.351762 18 H 0.160443 19 H 0.159313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110245 2 C 0.217561 3 C -0.146621 7 O -0.605382 8 S 1.162939 9 O -0.603385 10 C -0.144448 12 C -0.002558 13 C -0.012911 16 C 0.056565 17 C -0.032006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5350 Y= -0.9046 Z= 1.4646 Tot= 1.8026 N-N= 3.486731918827D+02 E-N=-6.256819326111D+02 KE=-3.454490036090D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|XY3513|29-Jan-20 18|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.011394659,-1.0972681611,1.5394322 102|C,-0.9640114742,-1.6136598908,-0.6117236934|C,-0.4286369819,-2.061 5438413,0.5744228331|H,0.5337801541,-1.4408459309,2.4189107967|H,-0.18 3330667,-3.1077614947,0.7249992732|H,-1.1076729584,-2.2866543768,-1.45 86340075|O,0.7514942715,-0.8323021426,-1.2799453399|S,1.378411793,0.25 72745887,-0.554935787|O,1.5465151031,1.6385345398,-0.844468155|C,-0.16 56588412,0.2423159237,1.2816367126|H,0.2393247701,0.9939191068,1.96060 91017|C,-1.6294337111,-0.2882517917,-0.6868914674|C,-2.5798926698,-0.0 53136743,-1.6027853167|H,-3.1091252552,0.8857735189,-1.6866104004|H,-2 .8946526057,-0.7829880671,-2.3347211057|C,-1.1833496322,0.7127517592,0 .3181435143|C,-1.6759900032,1.9592062073,0.38436129|H,-1.3519462563,2. 68786242,1.1129462247|H,-2.4300526466,2.3412332655,-0.2877433335||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0082582|RMSD=8.262e-009|RMSF=2.041 e-003|Dipole=-0.1901811,-0.3165244,0.6054983|PG=C01 [X(C8H8O2S1)]||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 12:39:20 2018. 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.011394659,-1.0972681611,1.5394322102 C,0,-0.9640114742,-1.6136598908,-0.6117236934 C,0,-0.4286369819,-2.0615438413,0.5744228331 H,0,0.5337801541,-1.4408459309,2.4189107967 H,0,-0.183330667,-3.1077614947,0.7249992732 H,0,-1.1076729584,-2.2866543768,-1.4586340075 O,0,0.7514942715,-0.8323021426,-1.2799453399 S,0,1.378411793,0.2572745887,-0.554935787 O,0,1.5465151031,1.6385345398,-0.844468155 C,0,-0.1656588412,0.2423159237,1.2816367126 H,0,0.2393247701,0.9939191068,1.9606091017 C,0,-1.6294337111,-0.2882517917,-0.6868914674 C,0,-2.5798926698,-0.053136743,-1.6027853167 H,0,-3.1091252552,0.8857735189,-1.6866104004 H,0,-2.8946526057,-0.7829880671,-2.3347211057 C,0,-1.1833496322,0.7127517592,0.3181435143 C,0,-1.6759900032,1.9592062073,0.38436129 H,0,-1.3519462563,2.68786242,1.1129462247 H,0,-2.4300526466,2.3412332655,-0.2877433335 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4266 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3729 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3763 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0912 calculate D2E/DX2 analytically ! ! R6 R(2,7) 2.0 frozen, calculate D2E/DX2 analyt! ! R7 R(2,12) 1.485 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0851 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4512 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.4213 calculate D2E/DX2 analytically ! ! R11 R(8,10) 2.3995 frozen, calculate D2E/DX2 analyt! ! R12 R(10,11) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(10,16) 1.4783 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3407 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.487 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.081 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3419 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0802 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 118.6131 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 119.9775 calculate D2E/DX2 analytically ! ! A3 A(4,1,10) 121.007 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 121.291 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 94.6705 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.5572 calculate D2E/DX2 analytically ! ! A7 A(6,2,7) 95.426 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 116.8833 calculate D2E/DX2 analytically ! ! A9 A(7,2,12) 91.0744 calculate D2E/DX2 analytically ! ! A10 A(1,3,2) 118.4763 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 119.4541 calculate D2E/DX2 analytically ! ! A12 A(2,3,5) 121.4201 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 119.7998 calculate D2E/DX2 analytically ! ! A14 A(7,8,9) 132.7676 calculate D2E/DX2 analytically ! ! A15 A(1,10,11) 120.9118 calculate D2E/DX2 analytically ! ! A16 A(1,10,16) 120.6813 calculate D2E/DX2 analytically ! ! A17 A(11,10,16) 116.2315 calculate D2E/DX2 analytically ! ! A18 A(2,12,13) 120.5821 calculate D2E/DX2 analytically ! ! A19 A(2,12,16) 115.6075 calculate D2E/DX2 analytically ! ! A20 A(13,12,16) 123.8036 calculate D2E/DX2 analytically ! ! A21 A(12,13,14) 123.5273 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 123.4233 calculate D2E/DX2 analytically ! ! A23 A(14,13,15) 113.0493 calculate D2E/DX2 analytically ! ! A24 A(10,16,12) 115.6466 calculate D2E/DX2 analytically ! ! A25 A(10,16,17) 121.0754 calculate D2E/DX2 analytically ! ! A26 A(12,16,17) 123.2651 calculate D2E/DX2 analytically ! ! A27 A(16,17,18) 123.349 calculate D2E/DX2 analytically ! ! A28 A(16,17,19) 123.6563 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.993 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) -171.8795 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,5) -0.9826 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,2) 0.9142 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 171.8111 calculate D2E/DX2 analytically ! ! D5 D(3,1,10,11) -173.6813 calculate D2E/DX2 analytically ! ! D6 D(3,1,10,16) 23.7099 calculate D2E/DX2 analytically ! ! D7 D(4,1,10,11) -1.0632 calculate D2E/DX2 analytically ! ! D8 D(4,1,10,16) -163.6719 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,1) 167.2769 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) -3.433 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,1) 68.0305 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,5) -102.6793 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,1) -25.9881 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,5) 163.3021 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) -62.8429 calculate D2E/DX2 analytically ! ! D16 D(6,2,7,8) 175.0691 calculate D2E/DX2 analytically ! ! D17 D(12,2,7,8) 57.9351 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,13) -153.4114 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,16) 25.6746 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,13) 13.8893 calculate D2E/DX2 analytically ! ! D21 D(6,2,12,16) -167.0248 calculate D2E/DX2 analytically ! ! D22 D(7,2,12,13) 110.5243 calculate D2E/DX2 analytically ! ! D23 D(7,2,12,16) -70.3898 calculate D2E/DX2 analytically ! ! D24 D(2,7,8,9) -109.4139 calculate D2E/DX2 analytically ! ! D25 D(1,10,16,12) -22.3423 calculate D2E/DX2 analytically ! ! D26 D(1,10,16,17) 156.3937 calculate D2E/DX2 analytically ! ! D27 D(11,10,16,12) 174.2692 calculate D2E/DX2 analytically ! ! D28 D(11,10,16,17) -6.9948 calculate D2E/DX2 analytically ! ! D29 D(2,12,13,14) 178.6841 calculate D2E/DX2 analytically ! ! D30 D(2,12,13,15) -1.4212 calculate D2E/DX2 analytically ! ! D31 D(16,12,13,14) -0.3238 calculate D2E/DX2 analytically ! ! D32 D(16,12,13,15) 179.5708 calculate D2E/DX2 analytically ! ! D33 D(2,12,16,10) -1.6855 calculate D2E/DX2 analytically ! ! D34 D(2,12,16,17) 179.6093 calculate D2E/DX2 analytically ! ! D35 D(13,12,16,10) 177.3675 calculate D2E/DX2 analytically ! ! D36 D(13,12,16,17) -1.3378 calculate D2E/DX2 analytically ! ! D37 D(10,16,17,18) 1.4525 calculate D2E/DX2 analytically ! ! D38 D(10,16,17,19) -179.0545 calculate D2E/DX2 analytically ! ! D39 D(12,16,17,18) -179.9103 calculate D2E/DX2 analytically ! ! D40 D(12,16,17,19) -0.4173 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011395 -1.097268 1.539432 2 6 0 -0.964011 -1.613660 -0.611724 3 6 0 -0.428637 -2.061544 0.574423 4 1 0 0.533780 -1.440846 2.418911 5 1 0 -0.183331 -3.107761 0.724999 6 1 0 -1.107673 -2.286654 -1.458634 7 8 0 0.751494 -0.832302 -1.279945 8 16 0 1.378412 0.257275 -0.554936 9 8 0 1.546515 1.638535 -0.844468 10 6 0 -0.165659 0.242316 1.281637 11 1 0 0.239325 0.993919 1.960609 12 6 0 -1.629434 -0.288252 -0.686891 13 6 0 -2.579893 -0.053137 -1.602785 14 1 0 -3.109125 0.885774 -1.686610 15 1 0 -2.894653 -0.782988 -2.334721 16 6 0 -1.183350 0.712752 0.318144 17 6 0 -1.675990 1.959206 0.384361 18 1 0 -1.351946 2.687862 1.112946 19 1 0 -2.430053 2.341233 -0.287743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408653 0.000000 3 C 1.426591 1.376288 0.000000 4 H 1.090295 3.384965 2.171094 0.000000 5 H 2.175993 2.151425 1.085090 2.482376 0.000000 6 H 3.406592 1.091246 2.155246 4.294778 2.509358 7 O 2.932763 2.000000 2.518417 3.754898 3.173549 8 S 2.855298 2.998427 3.149253 3.527149 3.924378 9 O 3.949010 4.115056 4.427760 4.599767 5.289889 10 C 1.372859 2.768904 2.424269 2.148404 3.396053 11 H 2.147863 3.855435 3.421044 2.494960 4.304550 12 C 2.868636 1.484973 2.485436 3.956510 3.469047 13 C 4.190576 2.455302 3.660852 5.272071 4.526900 14 H 4.892417 3.464688 4.580826 5.961478 5.506765 15 H 4.839526 2.717740 4.022320 5.897791 4.702949 16 C 2.478144 2.514946 2.886518 3.464064 3.970125 17 C 3.667029 3.776833 4.214077 4.536830 5.293225 18 H 4.038091 4.650599 4.868200 4.723107 5.924983 19 H 4.583860 4.230298 4.912580 5.514926 5.980381 6 7 8 9 10 6 H 0.000000 7 O 2.367187 0.000000 8 S 3.669995 1.451152 0.000000 9 O 4.777973 2.631869 1.421255 0.000000 10 C 3.846058 2.925351 2.399453 3.066152 0.000000 11 H 4.926235 3.754810 2.857994 3.161129 1.090836 12 C 2.204866 2.513269 3.059762 3.718062 2.509829 13 C 2.678957 3.436490 4.106400 4.523719 3.773024 14 H 3.757936 4.245179 4.670513 4.790703 4.229483 15 H 2.494361 3.795968 4.744350 5.273386 4.645073 16 C 3.486990 2.946982 2.744512 3.108199 1.478284 17 C 4.663362 4.056491 3.620528 3.463725 2.456403 18 H 5.605222 4.747836 4.018015 3.651525 2.723313 19 H 4.953485 4.601960 4.349561 4.076373 3.463508 11 12 13 14 15 11 H 0.000000 12 C 3.485037 0.000000 13 C 4.662842 1.340714 0.000000 14 H 4.952376 2.137115 1.081049 0.000000 15 H 5.606164 2.135623 1.080503 1.803001 0.000000 16 C 2.191062 1.486975 2.495373 2.785244 3.493349 17 C 2.661723 2.490144 2.969060 2.737710 4.049466 18 H 2.473888 3.489079 4.049213 3.764667 5.129635 19 H 3.741112 2.777499 2.735835 2.129867 3.763872 16 17 18 19 16 C 0.000000 17 C 1.341912 0.000000 18 H 2.135696 1.080176 0.000000 19 H 2.138532 1.079944 1.801221 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132749 -1.311413 1.578344 2 6 0 -1.028189 -1.349528 -0.531723 3 6 0 -0.518100 -2.043897 0.541510 4 1 0 0.653979 -1.864366 2.360204 5 1 0 -0.468586 -3.127857 0.542065 6 1 0 -1.348273 -1.864017 -1.439283 7 8 0 0.761780 -0.809380 -1.241830 8 16 0 1.627606 0.039629 -0.444727 9 8 0 2.038802 1.393688 -0.576667 10 6 0 0.222046 0.056290 1.499881 11 1 0 0.803110 0.622671 2.228922 12 6 0 -1.431459 0.072415 -0.388214 13 6 0 -2.372670 0.598267 -1.185155 14 1 0 -2.716858 1.620216 -1.108855 15 1 0 -2.864357 0.043874 -1.971525 16 6 0 -0.742937 0.830004 0.690253 17 6 0 -0.983530 2.124491 0.949382 18 1 0 -0.483176 2.676489 1.731510 19 1 0 -1.689642 2.724691 0.394905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2937815 1.0835486 0.9260852 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6731918827 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\xy3513\Desktop\computational\YXZ_EXTENSION PRODUCT1.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) = 0.825819961852E-02 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.96D-01 Max=3.13D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.20D-02 Max=1.13D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.47D-02 Max=2.71D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.61D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.07D-03 Max=1.95D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.31D-04 Max=4.96D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.80D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.60D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.12D-05 Max=1.16D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 51 RMS=2.92D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=6.53D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.10D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.96D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.65D-09 Max=2.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 102.43 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 -- -1.17227 -1.10824 -1.07893 -1.01405 -0.99033 Alpha occ. eigenvalues -- -0.90035 -0.84492 -0.77029 -0.74380 -0.71714 Alpha occ. eigenvalues -- -0.63219 -0.60628 -0.59841 -0.58317 -0.54455 Alpha occ. eigenvalues -- -0.53887 -0.52590 -0.52166 -0.50946 -0.48981 Alpha occ. eigenvalues -- -0.47348 -0.45280 -0.44177 -0.43358 -0.42681 Alpha occ. eigenvalues -- -0.40169 -0.37250 -0.34751 -0.31075 Alpha virt. eigenvalues -- -0.03037 -0.01354 0.02234 0.02984 0.04392 Alpha virt. eigenvalues -- 0.08688 0.10552 0.13661 0.13892 0.15280 Alpha virt. eigenvalues -- 0.16621 0.17840 0.19095 0.19713 0.20815 Alpha virt. eigenvalues -- 0.21251 0.21357 0.21599 0.22004 0.22406 Alpha virt. eigenvalues -- 0.22731 0.22810 0.23825 0.28587 0.29532 Alpha virt. eigenvalues -- 0.30011 0.30809 0.33655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027825 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.927655 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.309875 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861929 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.836745 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854784 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.605382 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.837061 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.603385 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.309908 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.834540 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.002558 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.330152 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840029 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842730 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.943435 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.351762 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839557 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 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840687 Mulliken charges: 1 1 C -0.027825 2 C 0.072345 3 C -0.309875 4 H 0.138071 5 H 0.163255 6 H 0.145216 7 O -0.605382 8 S 1.162939 9 O -0.603385 10 C -0.309908 11 H 0.165460 12 C -0.002558 13 C -0.330152 14 H 0.159971 15 H 0.157270 16 C 0.056565 17 C -0.351762 18 H 0.160443 19 H 0.159313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110245 2 C 0.217561 3 C -0.146621 7 O -0.605382 8 S 1.162939 9 O -0.603385 10 C -0.144448 12 C -0.002558 13 C -0.012911 16 C 0.056565 17 C -0.032006 APT charges: 1 1 C 0.232015 2 C 0.234437 3 C -0.675734 4 H 0.158841 5 H 0.210419 6 H 0.152501 7 O -0.524064 8 S 1.189743 9 O -0.656614 10 C -0.517197 11 H 0.181246 12 C -0.002507 13 C -0.400175 14 H 0.162735 15 H 0.214860 16 C 0.095656 17 C -0.430484 18 H 0.214233 19 H 0.160087 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.390856 2 C 0.386938 3 C -0.465315 7 O -0.524064 8 S 1.189743 9 O -0.656614 10 C -0.335951 12 C -0.002507 13 C -0.022579 16 C 0.095656 17 C -0.056164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5350 Y= -0.9046 Z= 1.4646 Tot= 1.8026 N-N= 3.486731918827D+02 E-N=-6.256819326335D+02 KE=-3.454490035929D+01 Exact polarizability: 88.461 10.599 130.101 25.255 5.325 88.734 Approx polarizability: 66.432 17.629 121.779 22.968 5.066 71.391 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 --- -293.7396 -32.5298 -30.2465 -10.1364 0.0070 0.0085 Low frequencies --- 0.0325 48.7022 88.3895 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 30.7962380 13.7620896 46.8504889 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 -- -293.7391 48.2332 88.2541 Red. masses -- 7.9877 4.1489 6.5354 Frc consts -- 0.4061 0.0057 0.0300 IR Inten -- 19.0605 0.2851 1.9367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 -0.04 -0.01 -0.03 0.09 0.11 -0.02 2 6 0.41 0.14 -0.22 0.02 0.00 -0.06 -0.01 0.01 0.04 3 6 0.05 0.03 0.02 0.03 -0.01 -0.06 0.06 0.06 0.04 4 1 -0.16 0.05 0.10 -0.07 -0.01 0.00 0.17 0.16 -0.04 5 1 -0.20 0.02 0.05 0.08 -0.01 -0.09 0.09 0.06 0.08 6 1 0.41 0.10 -0.21 0.07 0.02 -0.08 -0.03 -0.04 0.07 7 8 -0.31 -0.08 0.17 -0.01 0.10 -0.02 -0.12 0.12 -0.09 8 16 -0.09 -0.03 0.12 0.02 0.01 0.04 0.02 -0.07 -0.05 9 8 -0.07 -0.03 -0.01 0.14 -0.02 0.14 0.37 -0.17 0.11 10 6 0.24 0.03 -0.26 -0.05 -0.01 -0.01 0.03 0.11 -0.07 11 1 0.21 -0.01 -0.20 -0.08 -0.01 0.02 0.06 0.17 -0.13 12 6 0.06 0.05 -0.05 -0.08 -0.04 0.02 -0.05 0.00 0.00 13 6 -0.03 -0.03 0.02 -0.26 -0.12 0.18 -0.04 -0.04 -0.04 14 1 -0.16 -0.08 0.12 -0.37 -0.16 0.27 -0.07 -0.05 -0.08 15 1 0.02 -0.03 -0.02 -0.33 -0.15 0.25 -0.01 -0.07 -0.04 16 6 0.05 0.03 -0.03 0.01 0.00 -0.07 -0.10 0.03 0.01 17 6 -0.01 0.00 0.03 0.15 0.06 -0.21 -0.32 -0.04 0.13 18 1 0.01 0.00 0.02 0.22 0.10 -0.28 -0.38 -0.02 0.16 19 1 -0.09 -0.02 0.11 0.22 0.08 -0.28 -0.46 -0.11 0.23 4 5 6 A A A Frequencies -- 130.1514 151.5486 205.1872 Red. masses -- 7.1610 10.6532 5.3048 Frc consts -- 0.0715 0.1442 0.1316 IR Inten -- 4.0255 0.7050 7.2300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.05 0.13 0.14 -0.10 0.07 -0.03 -0.11 2 6 0.02 0.09 -0.11 -0.04 0.08 -0.01 -0.25 -0.08 0.08 3 6 -0.06 0.05 -0.10 0.05 0.12 -0.04 -0.19 -0.04 0.06 4 1 -0.14 -0.03 -0.05 0.22 0.16 -0.15 0.16 -0.01 -0.16 5 1 -0.06 0.05 -0.14 0.08 0.12 -0.03 -0.31 -0.05 0.16 6 1 0.10 0.14 -0.17 -0.07 0.07 0.01 -0.30 -0.11 0.12 7 8 0.23 -0.17 0.15 0.17 -0.17 -0.11 0.01 0.03 0.18 8 16 0.14 0.00 0.07 0.15 -0.22 -0.04 0.08 0.07 0.06 9 8 0.09 -0.02 -0.34 -0.41 -0.01 0.35 0.04 0.09 0.04 10 6 -0.07 0.01 0.00 0.08 0.14 -0.11 0.21 -0.03 -0.26 11 1 -0.09 -0.02 0.03 0.14 0.18 -0.19 0.31 -0.01 -0.35 12 6 -0.04 0.06 -0.02 -0.02 0.08 -0.02 -0.10 -0.04 -0.03 13 6 -0.21 0.02 0.15 -0.14 0.04 0.09 -0.05 0.01 -0.05 14 1 -0.32 -0.03 0.29 -0.17 0.02 0.12 0.10 0.07 -0.14 15 1 -0.24 0.03 0.16 -0.20 0.02 0.14 -0.15 0.01 0.01 16 6 -0.06 0.03 0.02 0.00 0.10 -0.05 0.04 -0.05 -0.11 17 6 -0.17 -0.01 0.14 -0.12 0.07 0.03 0.01 -0.08 -0.01 18 1 -0.23 -0.05 0.21 -0.11 0.08 0.02 0.12 -0.08 -0.08 19 1 -0.20 -0.01 0.18 -0.21 0.02 0.10 -0.13 -0.10 0.15 7 8 9 A A A Frequencies -- 240.5977 271.9772 309.8237 Red. masses -- 4.3633 15.5688 12.1251 Frc consts -- 0.1488 0.6785 0.6857 IR Inten -- 7.3412 30.3757 92.8113 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.01 -0.15 -0.13 -0.03 0.09 0.02 -0.07 -0.04 2 6 -0.10 0.01 0.02 0.03 0.01 0.02 0.07 0.05 -0.04 3 6 0.21 -0.01 -0.13 -0.04 -0.03 0.05 0.04 -0.04 -0.04 4 1 0.44 0.00 -0.29 -0.24 -0.03 0.17 0.14 -0.07 -0.12 5 1 0.41 0.00 -0.27 -0.07 -0.02 0.04 0.07 -0.04 -0.13 6 1 -0.21 0.02 0.06 0.14 0.02 -0.03 0.05 0.07 -0.05 7 8 -0.05 0.00 0.08 -0.32 0.55 -0.04 -0.25 -0.20 0.45 8 16 -0.04 -0.05 0.14 0.39 -0.18 0.07 0.19 0.05 -0.32 9 8 -0.02 -0.07 -0.09 -0.24 0.03 -0.25 0.06 0.10 0.18 10 6 -0.05 0.02 0.02 -0.06 -0.04 0.06 -0.17 -0.04 0.12 11 1 -0.15 0.04 0.09 -0.10 -0.04 0.08 -0.21 -0.06 0.15 12 6 -0.11 0.00 0.06 -0.05 -0.02 0.03 -0.09 0.00 0.07 13 6 0.03 0.10 -0.05 0.02 -0.08 -0.08 0.04 0.09 -0.02 14 1 0.12 0.13 -0.08 -0.01 -0.08 -0.17 0.01 0.08 0.06 15 1 0.07 0.16 -0.12 0.12 -0.13 -0.11 0.15 0.19 -0.16 16 6 -0.10 0.00 0.05 -0.04 -0.04 0.03 -0.14 -0.04 0.12 17 6 0.02 0.05 -0.09 -0.01 -0.02 -0.01 -0.04 0.03 -0.11 18 1 0.08 0.11 -0.17 0.00 0.00 -0.03 -0.06 0.13 -0.17 19 1 0.05 0.04 -0.14 0.01 -0.03 -0.03 0.05 -0.01 -0.27 10 11 12 A A A Frequencies -- 329.9709 397.8211 422.6741 Red. masses -- 2.5761 2.5013 2.8527 Frc consts -- 0.1653 0.2332 0.3003 IR Inten -- 1.2004 0.6108 0.7246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 -0.08 0.06 0.12 0.05 0.00 -0.03 2 6 0.01 -0.05 -0.01 -0.01 -0.06 0.01 -0.08 -0.03 0.01 3 6 -0.01 -0.02 0.02 0.17 0.02 -0.01 0.04 0.00 -0.04 4 1 -0.07 -0.02 0.06 -0.30 0.13 0.31 0.07 -0.02 -0.06 5 1 -0.03 -0.02 0.05 0.44 0.03 -0.09 0.06 0.00 -0.04 6 1 0.02 -0.05 -0.01 0.03 -0.12 0.03 -0.24 -0.07 0.09 7 8 0.00 0.03 -0.03 -0.01 -0.01 0.03 -0.09 0.02 0.09 8 16 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 9 8 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 10 6 0.05 -0.01 0.01 -0.02 0.04 -0.05 -0.06 0.00 0.09 11 1 0.05 -0.01 0.01 -0.07 0.11 -0.06 -0.20 -0.01 0.21 12 6 0.05 -0.05 -0.01 -0.10 -0.07 -0.07 0.17 0.06 -0.15 13 6 0.05 0.19 0.15 -0.05 0.12 -0.02 -0.04 -0.04 0.03 14 1 0.24 0.24 0.36 0.18 0.20 0.06 0.09 0.01 -0.13 15 1 -0.13 0.40 0.12 -0.22 0.27 0.00 -0.36 -0.20 0.34 16 6 0.06 -0.05 -0.01 -0.02 -0.06 -0.13 0.18 0.06 -0.14 17 6 -0.16 -0.06 -0.18 0.08 -0.08 0.08 -0.03 -0.02 0.05 18 1 -0.33 0.14 -0.22 0.25 -0.25 0.09 -0.39 -0.16 0.38 19 1 -0.23 -0.26 -0.32 0.04 0.07 0.30 0.15 0.05 -0.11 13 14 15 A A A Frequencies -- 448.4287 481.3375 548.9445 Red. masses -- 2.5305 4.2290 3.4276 Frc consts -- 0.2998 0.5773 0.6085 IR Inten -- 6.4323 0.9148 0.5125 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 0.01 0.05 -0.07 0.16 0.04 -0.17 0.07 2 6 0.09 0.00 -0.03 -0.05 0.19 0.02 0.11 0.10 0.18 3 6 -0.09 0.07 0.12 0.04 0.19 -0.02 0.05 -0.14 0.10 4 1 0.42 0.00 -0.18 -0.12 -0.20 0.17 0.12 -0.03 0.11 5 1 -0.37 0.06 0.28 0.10 0.18 -0.22 0.00 -0.14 -0.08 6 1 0.15 -0.10 0.01 -0.06 0.14 0.05 0.18 0.11 0.13 7 8 0.00 0.02 -0.02 0.01 -0.02 0.00 0.04 -0.01 -0.06 8 16 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 10 6 -0.07 0.01 0.06 0.15 -0.08 0.12 -0.08 -0.14 -0.15 11 1 -0.11 0.11 0.01 0.13 -0.03 0.08 -0.02 -0.13 -0.19 12 6 -0.01 -0.01 -0.14 -0.10 0.14 -0.03 -0.06 0.10 -0.01 13 6 -0.07 0.07 -0.02 -0.12 0.00 -0.14 -0.07 0.07 -0.04 14 1 -0.16 0.03 0.27 -0.27 -0.05 -0.34 0.19 0.18 -0.31 15 1 -0.03 0.24 -0.15 0.01 -0.21 -0.09 -0.33 -0.05 0.21 16 6 -0.10 -0.10 -0.02 0.11 -0.15 0.04 -0.05 0.07 -0.03 17 6 0.07 -0.08 0.01 -0.02 -0.16 -0.09 -0.04 0.08 -0.02 18 1 0.02 -0.25 0.16 -0.11 0.04 -0.19 -0.32 -0.01 0.22 19 1 0.30 0.10 -0.07 -0.14 -0.38 -0.19 0.22 0.18 -0.26 16 17 18 A A A Frequencies -- 596.0321 599.9722 716.0266 Red. masses -- 1.2061 1.3152 3.2523 Frc consts -- 0.2524 0.2789 0.9824 IR Inten -- 2.3680 8.7648 4.1006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 0.01 -0.04 0.03 0.02 0.02 -0.07 2 6 -0.05 -0.02 -0.01 -0.03 0.00 0.07 0.06 0.02 0.02 3 6 0.02 0.02 -0.02 0.04 -0.04 0.01 -0.05 -0.05 0.03 4 1 -0.09 0.02 0.03 -0.05 0.00 0.09 0.06 0.02 -0.09 5 1 0.13 0.02 -0.05 0.03 -0.04 -0.03 -0.06 -0.04 0.04 6 1 -0.05 -0.01 -0.01 -0.19 -0.04 0.15 0.37 0.14 -0.16 7 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.06 0.02 -0.03 -0.02 -0.04 -0.04 -0.02 0.03 0.06 11 1 0.19 0.03 -0.15 -0.07 -0.04 0.01 -0.29 -0.02 0.31 12 6 -0.01 -0.02 0.02 0.05 0.05 -0.06 -0.23 -0.07 0.19 13 6 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 0.02 -0.03 14 1 -0.11 -0.06 0.10 -0.52 -0.19 0.44 -0.08 -0.01 0.02 15 1 0.15 0.03 -0.12 0.42 0.18 -0.40 0.31 0.13 -0.30 16 6 -0.03 -0.02 0.05 0.03 0.04 -0.04 0.22 0.06 -0.19 17 6 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 -0.03 0.01 18 1 -0.43 -0.16 0.38 0.03 0.05 -0.05 -0.31 -0.14 0.28 19 1 0.50 0.16 -0.44 -0.11 -0.01 0.08 0.04 -0.02 -0.03 19 20 21 A A A Frequencies -- 785.0977 822.0520 840.3199 Red. masses -- 1.2194 5.3449 3.1319 Frc consts -- 0.4428 2.1281 1.3030 IR Inten -- 105.0278 0.5025 0.5760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.14 -0.17 0.24 -0.03 0.04 -0.03 2 6 -0.01 -0.01 0.02 -0.07 -0.02 -0.19 0.00 0.17 0.09 3 6 -0.06 -0.01 0.02 0.00 0.31 -0.02 -0.04 0.05 0.01 4 1 0.38 -0.04 -0.27 0.17 -0.26 0.11 0.15 0.15 -0.08 5 1 0.50 0.01 -0.25 -0.18 0.28 -0.08 0.16 0.07 -0.26 6 1 0.43 0.08 -0.19 -0.17 -0.15 -0.07 -0.12 0.26 0.07 7 8 0.01 0.04 0.04 0.00 0.01 0.02 -0.01 -0.01 -0.01 8 16 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.02 -0.01 0.02 -0.11 -0.17 -0.09 -0.12 0.02 -0.13 11 1 0.35 0.01 -0.28 0.04 -0.03 -0.30 -0.26 0.13 -0.09 12 6 0.02 0.00 -0.03 -0.03 -0.14 0.10 0.10 0.04 0.11 13 6 0.00 0.00 -0.01 0.10 -0.09 0.06 0.13 -0.02 0.13 14 1 -0.06 -0.02 0.07 0.27 -0.03 0.16 -0.03 -0.08 -0.05 15 1 0.01 0.02 -0.03 0.09 0.07 -0.03 0.29 -0.30 0.20 16 6 0.02 0.02 -0.01 0.02 0.12 -0.12 -0.05 -0.11 -0.10 17 6 0.00 0.01 0.00 -0.05 0.13 0.00 -0.01 -0.17 -0.08 18 1 0.02 0.03 -0.02 -0.04 -0.03 0.11 0.19 -0.45 0.01 19 1 -0.07 -0.03 0.06 -0.05 0.27 0.16 0.06 0.04 0.09 22 23 24 A A A Frequencies -- 887.5319 912.2456 946.5453 Red. masses -- 2.5153 1.5732 1.5852 Frc consts -- 1.1674 0.7714 0.8368 IR Inten -- 4.4249 1.8459 6.9433 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.09 -0.02 -0.03 0.03 0.00 0.04 2 6 0.01 0.02 0.03 -0.05 -0.01 0.02 -0.05 -0.12 -0.07 3 6 0.10 -0.03 -0.08 -0.07 0.03 0.04 0.03 0.00 0.01 4 1 -0.20 0.05 0.16 -0.36 0.00 0.27 0.04 0.05 0.06 5 1 -0.64 -0.05 0.31 0.24 0.04 -0.16 0.01 -0.01 0.21 6 1 0.14 0.14 -0.09 0.42 0.07 -0.19 0.28 -0.09 -0.18 7 8 0.11 0.14 0.13 0.04 0.05 0.05 -0.02 -0.02 -0.02 8 16 -0.05 0.00 -0.05 -0.02 0.00 -0.03 0.01 0.00 0.01 9 8 -0.06 -0.15 0.00 -0.02 -0.06 0.00 0.01 0.03 0.00 10 6 -0.04 0.00 0.01 0.07 -0.01 -0.07 -0.02 -0.01 -0.03 11 1 0.34 0.07 -0.34 -0.51 -0.02 0.41 -0.09 0.03 0.00 12 6 0.00 0.02 0.03 0.03 0.00 -0.02 0.00 0.04 0.00 13 6 0.01 0.02 0.01 0.01 -0.02 0.00 0.00 0.13 0.06 14 1 -0.06 0.00 -0.08 0.03 -0.01 0.09 -0.45 -0.03 -0.47 15 1 0.07 -0.08 0.04 -0.05 0.02 0.02 0.34 -0.43 0.18 16 6 0.00 -0.01 -0.03 -0.04 0.00 0.03 0.00 0.00 0.00 17 6 0.00 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.00 0.01 18 1 0.02 -0.11 0.03 0.02 0.04 -0.02 -0.02 0.06 -0.02 19 1 -0.01 0.03 0.04 0.06 0.05 -0.05 -0.01 -0.05 -0.03 25 26 27 A A A Frequencies -- 949.9574 974.4794 983.2867 Red. masses -- 1.5911 1.7560 1.5857 Frc consts -- 0.8460 0.9825 0.9033 IR Inten -- 4.7207 13.2956 24.6499 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 0.07 0.00 -0.04 -0.11 0.00 0.08 2 6 -0.01 -0.01 0.01 -0.10 0.03 0.06 -0.08 0.01 0.04 3 6 -0.02 -0.04 0.00 0.03 0.01 -0.03 0.11 0.01 -0.05 4 1 -0.22 -0.16 0.07 -0.32 0.07 0.26 0.47 -0.05 -0.34 5 1 0.02 -0.04 -0.06 -0.21 0.00 0.03 -0.39 -0.01 0.18 6 1 0.08 0.04 -0.05 0.54 0.23 -0.29 0.35 0.13 -0.18 7 8 -0.02 -0.02 -0.02 -0.07 -0.07 -0.05 -0.01 -0.01 -0.01 8 16 0.01 0.00 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 9 8 0.01 0.03 0.00 0.03 0.09 0.00 0.01 0.02 0.00 10 6 0.08 0.01 0.11 -0.09 0.01 0.02 0.08 0.00 -0.04 11 1 0.22 -0.04 0.01 0.24 0.09 -0.30 -0.29 -0.05 0.30 12 6 0.01 0.00 -0.01 0.03 0.00 -0.01 0.02 0.01 -0.01 13 6 0.00 0.02 0.00 0.02 -0.05 -0.01 0.01 -0.03 -0.01 14 1 -0.07 -0.01 -0.05 0.09 -0.03 0.23 0.06 -0.01 0.13 15 1 0.03 -0.05 0.02 -0.10 0.11 -0.02 -0.08 0.07 -0.02 16 6 -0.03 0.02 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 17 6 -0.11 0.03 -0.11 0.03 -0.02 0.02 -0.03 0.00 -0.01 18 1 0.27 -0.50 0.10 -0.07 0.10 -0.02 0.10 -0.08 -0.02 19 1 0.09 0.58 0.34 -0.07 -0.17 -0.04 0.07 0.13 0.02 28 29 30 A A A Frequencies -- 1029.9114 1038.6425 1129.2540 Red. masses -- 1.3866 1.3589 1.6337 Frc consts -- 0.8666 0.8637 1.2274 IR Inten -- 18.5924 126.7304 8.5327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.13 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.06 3 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.13 -0.04 4 1 0.02 0.00 -0.02 -0.02 0.00 0.01 0.14 0.11 0.14 5 1 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.10 -0.12 -0.25 6 1 0.03 0.00 -0.01 0.05 0.01 -0.02 -0.30 0.49 -0.24 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.06 0.05 0.03 11 1 -0.05 0.00 0.05 0.03 0.00 -0.03 -0.24 0.58 -0.14 12 6 0.02 0.01 -0.02 0.04 0.02 -0.03 0.01 0.02 0.01 13 6 -0.05 -0.02 0.05 -0.11 -0.05 0.10 0.00 -0.01 -0.01 14 1 0.22 0.09 -0.19 0.45 0.18 -0.40 0.01 0.00 0.00 15 1 0.21 0.09 -0.19 0.44 0.18 -0.40 -0.03 0.04 -0.02 16 6 -0.04 -0.01 0.04 0.02 0.01 -0.02 -0.03 0.00 -0.03 17 6 0.11 0.04 -0.10 -0.05 -0.02 0.05 0.01 0.01 0.01 18 1 -0.44 -0.17 0.40 0.22 0.08 -0.20 -0.05 0.08 -0.01 19 1 -0.45 -0.15 0.41 0.22 0.07 -0.20 0.00 -0.02 -0.02 31 32 33 A A A Frequencies -- 1151.6721 1185.2145 1193.9033 Red. masses -- 1.4390 1.0938 12.5238 Frc consts -- 1.1245 0.9052 10.5178 IR Inten -- 16.3510 3.3200 194.1841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.01 2 6 -0.02 -0.04 -0.07 -0.02 0.01 -0.02 -0.07 -0.01 0.01 3 6 0.00 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.01 0.01 4 1 0.16 0.44 0.22 0.23 0.58 0.27 -0.13 -0.39 -0.16 5 1 0.29 0.01 0.48 -0.30 -0.03 -0.56 0.02 0.00 0.10 6 1 -0.16 0.31 -0.20 0.09 -0.23 0.07 0.06 0.17 -0.13 7 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.18 -0.19 -0.19 8 16 0.00 0.01 0.00 0.01 0.02 0.00 0.19 0.36 0.06 9 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.16 -0.53 0.05 10 6 -0.05 -0.03 -0.04 -0.01 0.02 0.00 0.00 0.02 0.03 11 1 0.07 -0.26 0.06 0.10 -0.19 0.09 -0.03 0.32 -0.20 12 6 0.01 0.09 0.04 -0.01 -0.03 -0.02 0.01 0.01 0.00 13 6 -0.02 -0.04 -0.04 0.00 0.01 0.00 0.01 -0.01 0.01 14 1 0.07 0.01 0.07 -0.03 0.00 -0.03 0.03 0.00 0.04 15 1 -0.14 0.17 -0.08 0.01 -0.02 0.01 0.02 -0.01 0.00 16 6 0.06 -0.01 0.07 0.03 0.00 0.04 -0.02 0.00 -0.04 17 6 -0.03 -0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.02 18 1 0.10 -0.20 0.03 0.03 -0.04 0.01 0.01 0.07 -0.06 19 1 0.01 0.07 0.05 0.01 0.04 0.03 0.03 -0.01 -0.03 34 35 36 A A A Frequencies -- 1250.5808 1307.9901 1329.2025 Red. masses -- 1.3804 1.3120 1.2217 Frc consts -- 1.2719 1.3225 1.2718 IR Inten -- 0.4161 13.4071 22.2430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.04 0.02 0.02 0.00 0.03 2 6 0.01 0.02 0.03 0.02 -0.09 0.00 -0.01 -0.01 -0.03 3 6 0.00 0.01 0.01 0.02 0.01 0.05 -0.01 -0.04 -0.02 4 1 0.02 0.04 0.03 -0.14 -0.36 -0.16 0.01 -0.02 0.02 5 1 0.00 0.02 0.01 -0.19 0.00 -0.39 0.02 -0.03 0.03 6 1 -0.23 0.57 -0.20 -0.07 0.15 -0.09 0.05 -0.17 0.04 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.01 0.02 -0.05 0.05 -0.05 0.02 0.02 0.02 11 1 0.27 -0.58 0.27 0.04 -0.16 0.05 0.08 -0.13 0.08 12 6 0.00 -0.11 -0.06 0.02 0.04 0.04 -0.02 0.07 0.01 13 6 0.01 0.03 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.02 14 1 -0.06 -0.01 -0.08 -0.20 -0.05 -0.24 0.31 0.10 0.39 15 1 0.10 -0.12 0.05 -0.22 0.33 -0.09 0.22 -0.35 0.09 16 6 -0.08 0.01 -0.08 0.02 0.02 0.04 -0.05 0.03 -0.05 17 6 0.02 0.01 0.03 -0.01 0.00 -0.01 0.00 0.03 0.01 18 1 -0.07 0.13 -0.02 0.21 -0.33 0.10 0.23 -0.35 0.13 19 1 -0.02 -0.08 -0.06 -0.08 -0.26 -0.19 -0.13 -0.41 -0.32 37 38 39 A A A Frequencies -- 1346.1639 1374.2175 1423.5979 Red. masses -- 1.3981 2.2893 4.2764 Frc consts -- 1.4927 2.5472 5.1062 IR Inten -- 3.4470 22.7651 23.7329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.04 0.01 0.06 0.14 0.09 0.22 2 6 -0.01 0.08 0.01 -0.02 -0.02 -0.05 -0.04 0.19 -0.03 3 6 -0.03 0.00 -0.06 -0.02 -0.05 -0.03 -0.10 -0.18 -0.17 4 1 0.10 0.25 0.12 0.02 -0.04 0.03 -0.10 -0.45 -0.07 5 1 0.14 0.01 0.28 0.01 -0.05 0.00 0.16 -0.12 0.33 6 1 0.08 -0.15 0.09 0.16 -0.40 0.12 0.09 -0.31 0.15 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.05 -0.03 0.05 0.03 0.04 0.03 -0.11 0.16 -0.13 11 1 -0.04 0.14 -0.04 0.20 -0.38 0.19 0.10 -0.36 0.18 12 6 0.02 -0.07 -0.01 0.03 0.17 0.12 -0.02 -0.14 -0.07 13 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.01 0.01 0.01 14 1 -0.29 -0.10 -0.37 -0.08 -0.06 -0.12 -0.05 -0.02 -0.08 15 1 -0.20 0.35 -0.07 -0.22 0.36 -0.07 0.02 -0.03 0.01 16 6 -0.05 0.03 -0.04 -0.14 -0.02 -0.16 0.12 -0.01 0.14 17 6 0.00 0.05 0.02 0.04 -0.07 0.01 -0.01 -0.02 -0.02 18 1 0.20 -0.28 0.12 -0.26 0.35 -0.13 0.01 -0.02 0.00 19 1 -0.11 -0.32 -0.26 0.07 0.13 0.13 0.05 0.10 0.09 40 41 42 A A A Frequencies -- 1545.6754 1652.3040 1758.0619 Red. masses -- 9.9913 9.0281 9.9028 Frc consts -- 14.0640 14.5219 18.0334 IR Inten -- 155.2629 33.9949 1.6379 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.40 0.10 0.03 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.25 -0.26 0.30 -0.16 0.24 -0.26 -0.01 -0.01 -0.02 3 6 -0.22 0.12 -0.43 0.14 -0.21 0.29 0.02 -0.01 0.03 4 1 -0.04 0.25 0.04 -0.18 -0.14 -0.21 0.00 -0.01 0.03 5 1 -0.14 0.14 -0.11 -0.12 -0.15 -0.26 -0.01 -0.02 0.00 6 1 0.04 0.06 0.17 -0.02 -0.14 -0.09 -0.04 0.03 -0.05 7 8 -0.07 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 8 16 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.39 -0.02 0.03 -0.45 0.05 0.03 -0.05 0.03 11 1 -0.14 -0.08 -0.05 -0.13 -0.02 -0.13 -0.05 0.12 -0.03 12 6 -0.02 0.05 0.01 -0.03 -0.02 -0.03 -0.21 0.05 -0.20 13 6 -0.02 0.02 -0.02 0.05 -0.03 0.04 0.15 -0.07 0.13 14 1 0.02 0.03 0.04 0.01 -0.05 -0.03 0.03 -0.11 -0.01 15 1 0.00 -0.01 0.00 0.01 0.02 0.02 0.07 0.03 0.09 16 6 -0.02 0.03 0.01 -0.02 -0.02 -0.03 -0.09 0.62 0.14 17 6 -0.01 0.01 -0.02 -0.02 0.07 0.01 0.09 -0.48 -0.10 18 1 0.01 -0.04 0.01 0.02 0.00 0.03 -0.12 -0.14 -0.19 19 1 -0.01 0.04 -0.01 -0.05 0.01 -0.04 0.17 -0.14 0.14 43 44 45 A A A Frequencies -- 1764.7561 2724.0692 2726.9634 Red. masses -- 9.8002 1.0946 1.0950 Frc consts -- 17.9826 4.7858 4.7978 IR Inten -- 2.0809 38.2037 41.1255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.03 5 1 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 6 1 0.06 -0.10 0.02 -0.04 -0.06 -0.11 0.00 0.00 -0.01 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.06 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 -0.04 0.02 -0.04 -0.02 -0.02 -0.02 0.06 0.06 0.08 12 6 0.44 -0.27 0.37 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.36 0.20 -0.30 -0.01 -0.08 -0.04 0.00 -0.01 -0.01 14 1 -0.07 0.26 0.02 -0.26 0.67 0.01 -0.04 0.11 0.00 15 1 -0.11 -0.16 -0.19 0.32 0.30 0.49 0.05 0.05 0.08 16 6 -0.09 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.05 -0.22 -0.04 -0.01 0.00 -0.01 0.06 0.00 0.06 18 1 -0.08 -0.03 -0.10 0.04 0.06 0.07 -0.28 -0.38 -0.47 19 1 0.08 -0.07 0.07 0.07 -0.07 0.06 -0.45 0.43 -0.34 46 47 48 A A A Frequencies -- 2739.7835 2743.4176 2752.9762 Red. masses -- 1.0727 1.0697 1.0738 Frc consts -- 4.7441 4.7433 4.7950 IR Inten -- 108.0377 24.7698 110.3772 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.03 -0.04 -0.02 0.02 -0.04 2 6 -0.02 -0.03 -0.06 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 4 1 -0.07 0.08 -0.11 0.35 -0.37 0.53 0.29 -0.31 0.44 5 1 0.01 -0.19 0.00 0.00 0.05 0.00 -0.01 0.26 0.00 6 1 0.27 0.43 0.77 0.08 0.13 0.24 -0.01 -0.02 -0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.01 0.02 0.03 0.03 -0.03 -0.03 -0.04 11 1 0.13 0.12 0.16 -0.32 -0.31 -0.40 0.40 0.38 0.49 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.11 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 15 1 0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.00 0.00 -0.01 19 1 0.02 -0.02 0.02 -0.05 0.05 -0.04 0.06 -0.06 0.05 49 50 51 A A A Frequencies -- 2769.9154 2779.9784 2787.5928 Red. masses -- 1.0750 1.0549 1.0545 Frc consts -- 4.8597 4.8033 4.8278 IR Inten -- 211.1977 228.8233 113.7167 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 1 -0.11 0.12 -0.17 0.00 0.00 0.00 0.02 -0.03 0.04 5 1 -0.04 0.93 -0.01 0.00 -0.10 0.00 0.00 -0.09 0.00 6 1 0.05 0.08 0.15 -0.01 -0.02 -0.03 -0.01 -0.02 -0.04 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 -0.06 -0.08 0.00 -0.01 -0.01 0.04 0.03 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.01 0.04 -0.02 0.03 0.03 -0.01 0.02 14 1 -0.03 0.10 0.01 -0.17 0.52 0.04 -0.12 0.35 0.03 15 1 -0.05 -0.06 -0.08 -0.28 -0.31 -0.44 -0.19 -0.21 -0.30 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.04 0.01 0.01 -0.05 -0.01 18 1 0.01 0.01 0.02 -0.19 -0.21 -0.30 0.28 0.31 0.44 19 1 -0.02 0.02 -0.02 0.25 -0.21 0.20 -0.36 0.31 -0.29 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1394.935091665.584041948.78528 X 0.99232 -0.09706 0.07672 Y 0.09614 0.99525 0.01562 Z -0.07787 -0.00812 0.99693 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06209 0.05200 0.04445 Rotational constants (GHZ): 1.29378 1.08355 0.92609 1 imaginary frequencies ignored. Zero-point vibrational energy 344490.7 (Joules/Mol) 82.33524 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.40 126.98 187.26 218.04 295.22 (Kelvin) 346.17 391.31 445.77 474.75 572.38 608.13 645.19 692.54 789.81 857.56 863.23 1030.20 1129.58 1182.75 1209.03 1276.96 1312.52 1361.87 1366.78 1402.06 1414.73 1481.81 1494.37 1624.74 1657.00 1705.26 1717.76 1799.30 1881.90 1912.42 1936.83 1977.19 2048.24 2223.88 2377.29 2529.46 2539.09 3919.32 3923.49 3941.93 3947.16 3960.91 3985.29 3999.76 4010.72 Zero-point correction= 0.131210 (Hartree/Particle) Thermal correction to Energy= 0.141691 Thermal correction to Enthalpy= 0.142635 Thermal correction to Gibbs Free Energy= 0.094952 Sum of electronic and zero-point Energies= 0.139468 Sum of electronic and thermal Energies= 0.149949 Sum of electronic and thermal Enthalpies= 0.150894 Sum of electronic and thermal Free Energies= 0.103210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.913 39.011 100.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.894 Vibrational 87.135 33.049 29.198 Vibration 1 0.595 1.978 4.889 Vibration 2 0.601 1.957 3.698 Vibration 3 0.612 1.923 2.944 Vibration 4 0.619 1.901 2.653 Vibration 5 0.640 1.833 2.086 Vibration 6 0.658 1.778 1.798 Vibration 7 0.675 1.725 1.584 Vibration 8 0.699 1.655 1.363 Vibration 9 0.713 1.616 1.260 Vibration 10 0.764 1.475 0.971 Vibration 11 0.785 1.421 0.883 Vibration 12 0.807 1.364 0.801 Vibration 13 0.838 1.291 0.706 Vibration 14 0.904 1.142 0.546 Vibration 15 0.954 1.040 0.457 Vibration 16 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.211383D-43 -43.674931 -100.565245 Total V=0 0.475499D+17 16.677150 38.400556 Vib (Bot) 0.324165D-57 -57.489234 -132.373853 Vib (Bot) 1 0.428663D+01 0.632116 1.455500 Vib (Bot) 2 0.233040D+01 0.367430 0.846038 Vib (Bot) 3 0.156631D+01 0.194878 0.448724 Vib (Bot) 4 0.133738D+01 0.126255 0.290712 Vib (Bot) 5 0.969824D+00 -0.013307 -0.030641 Vib (Bot) 6 0.814752D+00 -0.088975 -0.204872 Vib (Bot) 7 0.709862D+00 -0.148826 -0.342685 Vib (Bot) 8 0.610387D+00 -0.214395 -0.493663 Vib (Bot) 9 0.566261D+00 -0.246983 -0.568700 Vib (Bot) 10 0.448745D+00 -0.348000 -0.801301 Vib (Bot) 11 0.414575D+00 -0.382397 -0.880502 Vib (Bot) 12 0.382905D+00 -0.416908 -0.959967 Vib (Bot) 13 0.347063D+00 -0.459591 -1.058248 Vib (Bot) 14 0.286170D+00 -0.543376 -1.251169 Vib (Bot) 15 0.251545D+00 -0.599384 -1.380134 Vib (Bot) 16 0.248885D+00 -0.604001 -1.390765 Vib (V=0) 0.729200D+03 2.862847 6.591949 Vib (V=0) 1 0.481569D+01 0.682658 1.571879 Vib (V=0) 2 0.288343D+01 0.459910 1.058981 Vib (V=0) 3 0.214418D+01 0.331262 0.762758 Vib (V=0) 4 0.192779D+01 0.285060 0.656374 Vib (V=0) 5 0.159113D+01 0.201705 0.464443 Vib (V=0) 6 0.145594D+01 0.163143 0.375651 Vib (V=0) 7 0.136828D+01 0.136174 0.313552 Vib (V=0) 8 0.128903D+01 0.110264 0.253892 Vib (V=0) 9 0.125541D+01 0.098787 0.227466 Vib (V=0) 10 0.117184D+01 0.068869 0.158577 Vib (V=0) 11 0.114952D+01 0.060515 0.139342 Vib (V=0) 12 0.112978D+01 0.052992 0.122018 Vib (V=0) 13 0.110865D+01 0.044794 0.103142 Vib (V=0) 14 0.107610D+01 0.031853 0.073345 Vib (V=0) 15 0.105971D+01 0.025187 0.057995 Vib (V=0) 16 0.105852D+01 0.024699 0.056871 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.761708D+06 5.881789 13.543319 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014295 -0.000007745 -0.000006306 2 6 -0.008159123 -0.003727743 0.003191484 3 6 0.000001649 0.000004074 0.000011581 4 1 0.000003050 0.000007284 0.000006077 5 1 0.000000629 -0.000010489 -0.000006210 6 1 -0.000002729 0.000005785 -0.000003963 7 8 0.008160374 0.003726049 -0.003218795 8 16 0.003422443 0.000006721 -0.004013775 9 8 -0.000010087 0.000015748 -0.000016274 10 6 -0.003410980 -0.000009184 0.004060209 11 1 0.000002225 -0.000009808 -0.000005698 12 6 0.000010324 0.000000351 -0.000007473 13 6 -0.000011667 -0.000000011 0.000008448 14 1 0.000005917 0.000000375 -0.000003858 15 1 0.000002814 -0.000001385 -0.000002076 16 6 -0.000000574 -0.000001545 0.000003540 17 6 0.000002143 0.000001018 0.000005605 18 1 -0.000000788 -0.000000165 -0.000002994 19 1 -0.000001325 0.000000672 0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.008160374 RMS 0.002040960 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009402718 RMS 0.001153297 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 --- 0.00200 0.00979 0.01048 0.01193 0.01688 Eigenvalues --- 0.01858 0.01935 0.02001 0.02311 0.02473 Eigenvalues --- 0.02909 0.03204 0.03794 0.04449 0.04492 Eigenvalues --- 0.06541 0.07806 0.08534 0.08590 0.09192 Eigenvalues --- 0.10133 0.10451 0.10690 0.10809 0.10929 Eigenvalues --- 0.13781 0.14788 0.14860 0.15874 0.18233 Eigenvalues --- 0.20001 0.26021 0.26483 0.26847 0.26906 Eigenvalues --- 0.27330 0.27932 0.28015 0.28076 0.36846 Eigenvalues --- 0.37371 0.38422 0.42579 0.46209 0.52147 Eigenvalues --- 0.57478 0.64790 0.75537 0.768171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 57.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041149 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69587 -0.00001 0.00000 -0.00003 -0.00003 2.69583 R2 2.06036 0.00000 0.00000 0.00002 0.00002 2.06038 R3 2.59433 0.00001 0.00000 0.00003 0.00003 2.59436 R4 2.60081 -0.00002 0.00000 0.00001 0.00001 2.60082 R5 2.06216 0.00000 0.00000 0.00001 0.00001 2.06216 R6 3.77945 0.00940 0.00000 0.00000 0.00000 3.77945 R7 2.80619 -0.00001 0.00000 0.00001 0.00001 2.80621 R8 2.05052 0.00001 0.00000 0.00003 0.00003 2.05055 R9 2.74228 0.00002 0.00000 0.00013 0.00013 2.74241 R10 2.68578 0.00002 0.00000 0.00012 0.00012 2.68590 R11 4.53431 0.00544 0.00000 0.00000 0.00000 4.53431 R12 2.06138 -0.00001 0.00000 -0.00004 -0.00004 2.06134 R13 2.79355 -0.00002 0.00000 -0.00002 -0.00002 2.79353 R14 2.53358 0.00000 0.00000 0.00000 0.00000 2.53359 R15 2.80998 -0.00002 0.00000 0.00000 0.00000 2.80998 R16 2.04289 0.00000 0.00000 -0.00001 -0.00001 2.04288 R17 2.04185 0.00000 0.00000 0.00001 0.00001 2.04186 R18 2.53585 0.00000 0.00000 0.00000 0.00000 2.53584 R19 2.04124 0.00000 0.00000 -0.00001 -0.00001 2.04122 R20 2.04080 0.00000 0.00000 0.00001 0.00001 2.04080 A1 2.07019 0.00001 0.00000 0.00008 0.00008 2.07026 A2 2.09400 0.00000 0.00000 0.00003 0.00003 2.09403 A3 2.11197 -0.00001 0.00000 -0.00011 -0.00011 2.11186 A4 2.11693 -0.00001 0.00000 0.00005 0.00005 2.11698 A5 1.65231 -0.00009 0.00000 0.00021 0.00021 1.65252 A6 2.10412 0.00005 0.00000 0.00004 0.00004 2.10416 A7 1.66550 0.00014 0.00000 -0.00015 -0.00015 1.66535 A8 2.04000 -0.00003 0.00000 -0.00008 -0.00008 2.03992 A9 1.58955 -0.00009 0.00000 -0.00011 -0.00011 1.58944 A10 2.06780 -0.00004 0.00000 -0.00003 -0.00003 2.06777 A11 2.08487 0.00002 0.00000 0.00010 0.00010 2.08496 A12 2.11918 0.00002 0.00000 -0.00006 -0.00006 2.11912 A13 2.09090 -0.00043 0.00000 -0.00028 -0.00028 2.09062 A14 2.31723 -0.00005 0.00000 -0.00071 -0.00071 2.31652 A15 2.11031 -0.00002 0.00000 -0.00003 -0.00003 2.11028 A16 2.10629 0.00002 0.00000 -0.00005 -0.00005 2.10624 A17 2.02862 0.00000 0.00000 0.00007 0.00007 2.02869 A18 2.10455 0.00001 0.00000 -0.00001 -0.00001 2.10454 A19 2.01773 -0.00002 0.00000 0.00002 0.00002 2.01775 A20 2.16078 0.00001 0.00000 -0.00001 -0.00001 2.16077 A21 2.15596 0.00000 0.00000 0.00000 0.00000 2.15596 A22 2.15414 0.00000 0.00000 -0.00002 -0.00002 2.15412 A23 1.97308 0.00000 0.00000 0.00002 0.00002 1.97310 A24 2.01841 -0.00002 0.00000 -0.00002 -0.00002 2.01839 A25 2.11316 0.00001 0.00000 -0.00001 -0.00001 2.11316 A26 2.15138 0.00001 0.00000 0.00003 0.00003 2.15141 A27 2.15285 0.00000 0.00000 0.00002 0.00002 2.15286 A28 2.15821 0.00000 0.00000 0.00000 0.00000 2.15821 A29 1.97210 0.00000 0.00000 -0.00001 -0.00001 1.97209 D1 -2.99986 0.00001 0.00000 0.00004 0.00004 -2.99982 D2 -0.01715 -0.00003 0.00000 0.00003 0.00003 -0.01712 D3 0.01596 -0.00002 0.00000 -0.00001 -0.00001 0.01594 D4 2.99867 -0.00006 0.00000 -0.00003 -0.00003 2.99864 D5 -3.03131 0.00002 0.00000 0.00016 0.00016 -3.03115 D6 0.41382 0.00003 0.00000 0.00018 0.00018 0.41399 D7 -0.01856 -0.00001 0.00000 0.00012 0.00012 -0.01844 D8 -2.85661 0.00000 0.00000 0.00014 0.00014 -2.85648 D9 2.91953 -0.00005 0.00000 0.00005 0.00005 2.91958 D10 -0.05992 -0.00001 0.00000 0.00004 0.00004 -0.05987 D11 1.18736 -0.00015 0.00000 0.00008 0.00008 1.18744 D12 -1.79209 -0.00011 0.00000 0.00008 0.00008 -1.79201 D13 -0.45358 0.00001 0.00000 0.00008 0.00008 -0.45350 D14 2.85016 0.00004 0.00000 0.00007 0.00007 2.85023 D15 -1.09682 0.00000 0.00000 0.00024 0.00024 -1.09658 D16 3.05553 0.00001 0.00000 0.00017 0.00017 3.05571 D17 1.01116 0.00004 0.00000 0.00028 0.00028 1.01144 D18 -2.67753 -0.00003 0.00000 -0.00031 -0.00031 -2.67784 D19 0.44811 0.00000 0.00000 -0.00029 -0.00029 0.44781 D20 0.24241 0.00002 0.00000 -0.00026 -0.00026 0.24215 D21 -2.91513 0.00005 0.00000 -0.00025 -0.00025 -2.91538 D22 1.92901 0.00013 0.00000 -0.00049 -0.00049 1.92852 D23 -1.22853 0.00015 0.00000 -0.00047 -0.00047 -1.22901 D24 -1.90963 0.00001 0.00000 0.00022 0.00022 -1.90941 D25 -0.38995 -0.00003 0.00000 -0.00039 -0.00039 -0.39033 D26 2.72958 -0.00001 0.00000 -0.00044 -0.00044 2.72914 D27 3.04157 -0.00002 0.00000 -0.00036 -0.00036 3.04121 D28 -0.12208 0.00001 0.00000 -0.00041 -0.00041 -0.12249 D29 3.11863 0.00002 0.00000 0.00024 0.00024 3.11887 D30 -0.02481 0.00001 0.00000 0.00002 0.00002 -0.02478 D31 -0.00565 -0.00001 0.00000 0.00022 0.00022 -0.00543 D32 3.13410 -0.00002 0.00000 0.00000 0.00000 3.13411 D33 -0.02942 0.00003 0.00000 0.00044 0.00044 -0.02898 D34 3.13477 0.00000 0.00000 0.00049 0.00049 3.13527 D35 3.09565 0.00006 0.00000 0.00045 0.00045 3.09610 D36 -0.02335 0.00003 0.00000 0.00051 0.00051 -0.02284 D37 0.02535 -0.00001 0.00000 0.00011 0.00011 0.02546 D38 -3.12509 -0.00001 0.00000 0.00009 0.00009 -3.12500 D39 -3.14003 0.00001 0.00000 0.00005 0.00005 -3.13998 D40 -0.00728 0.00001 0.00000 0.00003 0.00003 -0.00725 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001450 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-3.566703D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4266 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3729 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3763 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R6 R(2,7) 2.0 -DE/DX = 0.0094 ! ! R7 R(2,12) 1.485 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0851 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4512 -DE/DX = 0.0 ! ! R10 R(8,9) 1.4213 -DE/DX = 0.0 ! ! R11 R(8,10) 2.3995 -DE/DX = 0.0054 ! ! R12 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,16) 1.4783 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3407 -DE/DX = 0.0 ! ! R15 R(12,16) 1.487 -DE/DX = 0.0 ! ! R16 R(13,14) 1.081 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0805 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3419 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0802 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(3,1,4) 118.6131 -DE/DX = 0.0 ! ! A2 A(3,1,10) 119.9775 -DE/DX = 0.0 ! ! A3 A(4,1,10) 121.007 -DE/DX = 0.0 ! ! A4 A(3,2,6) 121.291 -DE/DX = 0.0 ! ! A5 A(3,2,7) 94.6705 -DE/DX = -0.0001 ! ! A6 A(3,2,12) 120.5572 -DE/DX = 0.0001 ! ! A7 A(6,2,7) 95.426 -DE/DX = 0.0001 ! ! A8 A(6,2,12) 116.8833 -DE/DX = 0.0 ! ! A9 A(7,2,12) 91.0744 -DE/DX = -0.0001 ! ! A10 A(1,3,2) 118.4763 -DE/DX = 0.0 ! ! A11 A(1,3,5) 119.4541 -DE/DX = 0.0 ! ! A12 A(2,3,5) 121.4201 -DE/DX = 0.0 ! ! A13 A(2,7,8) 119.7998 -DE/DX = -0.0004 ! ! A14 A(7,8,9) 132.7676 -DE/DX = 0.0 ! ! A15 A(1,10,11) 120.9118 -DE/DX = 0.0 ! ! A16 A(1,10,16) 120.6813 -DE/DX = 0.0 ! ! A17 A(11,10,16) 116.2315 -DE/DX = 0.0 ! ! A18 A(2,12,13) 120.5821 -DE/DX = 0.0 ! ! A19 A(2,12,16) 115.6075 -DE/DX = 0.0 ! ! A20 A(13,12,16) 123.8036 -DE/DX = 0.0 ! ! A21 A(12,13,14) 123.5273 -DE/DX = 0.0 ! ! A22 A(12,13,15) 123.4233 -DE/DX = 0.0 ! ! A23 A(14,13,15) 113.0493 -DE/DX = 0.0 ! ! A24 A(10,16,12) 115.6466 -DE/DX = 0.0 ! ! A25 A(10,16,17) 121.0754 -DE/DX = 0.0 ! ! A26 A(12,16,17) 123.2651 -DE/DX = 0.0 ! ! A27 A(16,17,18) 123.349 -DE/DX = 0.0 ! ! A28 A(16,17,19) 123.6563 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.993 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -171.8795 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) -0.9826 -DE/DX = 0.0 ! ! D3 D(10,1,3,2) 0.9142 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 171.8111 -DE/DX = -0.0001 ! ! D5 D(3,1,10,11) -173.6813 -DE/DX = 0.0 ! ! D6 D(3,1,10,16) 23.7099 -DE/DX = 0.0 ! ! D7 D(4,1,10,11) -1.0632 -DE/DX = 0.0 ! ! D8 D(4,1,10,16) -163.6719 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 167.2769 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) -3.433 -DE/DX = 0.0 ! ! D11 D(7,2,3,1) 68.0305 -DE/DX = -0.0002 ! ! D12 D(7,2,3,5) -102.6793 -DE/DX = -0.0001 ! ! D13 D(12,2,3,1) -25.9881 -DE/DX = 0.0 ! ! D14 D(12,2,3,5) 163.3021 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -62.8429 -DE/DX = 0.0 ! ! D16 D(6,2,7,8) 175.0691 -DE/DX = 0.0 ! ! D17 D(12,2,7,8) 57.9351 -DE/DX = 0.0 ! ! D18 D(3,2,12,13) -153.4114 -DE/DX = 0.0 ! ! D19 D(3,2,12,16) 25.6746 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 13.8893 -DE/DX = 0.0 ! ! D21 D(6,2,12,16) -167.0248 -DE/DX = 0.0 ! ! D22 D(7,2,12,13) 110.5243 -DE/DX = 0.0001 ! ! D23 D(7,2,12,16) -70.3898 -DE/DX = 0.0002 ! ! D24 D(2,7,8,9) -109.4139 -DE/DX = 0.0 ! ! D25 D(1,10,16,12) -22.3423 -DE/DX = 0.0 ! ! D26 D(1,10,16,17) 156.3937 -DE/DX = 0.0 ! ! D27 D(11,10,16,12) 174.2692 -DE/DX = 0.0 ! ! D28 D(11,10,16,17) -6.9948 -DE/DX = 0.0 ! ! D29 D(2,12,13,14) 178.6841 -DE/DX = 0.0 ! ! D30 D(2,12,13,15) -1.4212 -DE/DX = 0.0 ! ! D31 D(16,12,13,14) -0.3238 -DE/DX = 0.0 ! ! D32 D(16,12,13,15) 179.5708 -DE/DX = 0.0 ! ! D33 D(2,12,16,10) -1.6855 -DE/DX = 0.0 ! ! D34 D(2,12,16,17) 179.6093 -DE/DX = 0.0 ! ! D35 D(13,12,16,10) 177.3675 -DE/DX = 0.0001 ! ! D36 D(13,12,16,17) -1.3378 -DE/DX = 0.0 ! ! D37 D(10,16,17,18) 1.4525 -DE/DX = 0.0 ! ! D38 D(10,16,17,19) -179.0545 -DE/DX = 0.0 ! ! D39 D(12,16,17,18) -179.9103 -DE/DX = 0.0 ! ! D40 D(12,16,17,19) -0.4173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|XY3513|29-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.011394659,-1.0972681611,1.5394322102|C,-0 .9640114742,-1.6136598908,-0.6117236934|C,-0.4286369819,-2.0615438413, 0.5744228331|H,0.5337801541,-1.4408459309,2.4189107967|H,-0.183330667, -3.1077614947,0.7249992732|H,-1.1076729584,-2.2866543768,-1.4586340075 |O,0.7514942715,-0.8323021426,-1.2799453399|S,1.378411793,0.2572745887 ,-0.554935787|O,1.5465151031,1.6385345398,-0.844468155|C,-0.1656588412 ,0.2423159237,1.2816367126|H,0.2393247701,0.9939191068,1.9606091017|C, -1.6294337111,-0.2882517917,-0.6868914674|C,-2.5798926698,-0.053136743 ,-1.6027853167|H,-3.1091252552,0.8857735189,-1.6866104004|H,-2.8946526 057,-0.7829880671,-2.3347211057|C,-1.1833496322,0.7127517592,0.3181435 143|C,-1.6759900032,1.9592062073,0.38436129|H,-1.3519462563,2.68786242 ,1.1129462247|H,-2.4300526466,2.3412332655,-0.2877433335||Version=EM64 W-G09RevD.01|State=1-A|HF=0.0082582|RMSD=9.788e-010|RMSF=2.041e-003|Ze roPoint=0.1312096|Thermal=0.1416912|Dipole=-0.1901811,-0.3165244,0.605 4982|DipoleDeriv=-0.0201246,0.2124723,0.074371,0.3286738,0.6014319,0.3 203743,0.0977288,0.2386022,0.1147387,0.3631555,0.0497998,-0.2300546,-0 .2758656,-0.0522561,-0.4260716,0.1138055,0.0765489,0.3924122,-0.614443 8,-0.220587,-0.2033141,-0.0432816,-0.6057786,0.0669501,-0.2026024,-0.2 725234,-0.8069801,0.1463936,-0.0387057,0.0712446,-0.0180091,0.1029199, -0.0545983,0.036073,-0.1242511,0.2272092,0.1712753,-0.0121013,-0.00613 26,-0.0255189,0.3457576,-0.1017647,-0.0338326,-0.037428,0.1142243,0.09 1275,0.0153913,-0.0107983,0.0478808,0.167676,0.0987322,0.0217608,0.129 9252,0.1985513,-0.3342588,-0.0585439,0.2029536,0.220307,-0.5927906,0.1 269017,0.0568113,-0.3827441,-0.6451426,0.7987951,0.2952836,0.0090932,0 .5578903,1.5196583,-0.2728023,-0.4711589,-0.0723443,1.2507764,-0.37430 49,-0.1450822,-0.0335667,-0.6284115,-1.006308,0.2653087,0.1117588,0.21 6352,-0.5892287,-0.4839215,-0.1943563,0.0598363,-0.2472542,-0.6626115, -0.1347408,0.2480576,0.3836953,-0.4050594,0.1629826,0.0798762,0.044065 6,0.0446269,0.1589467,0.1166072,-0.0117506,0.0620156,0.2218097,-0.0339 839,0.0011704,-0.0224902,-0.0259109,0.1269992,-0.0076562,-0.1600123,0. 0552519,-0.1005352,-0.456292,-0.0466628,-0.0849043,0.0460504,-0.34725, 0.0399402,0.0024693,-0.0308917,-0.3969835,0.2316952,-0.0089897,0.04179 07,-0.1168513,0.1205733,-0.1444883,-0.0257501,-0.038006,0.1359373,0.19 06001,0.0426387,0.0378955,0.1028641,0.1855051,0.1133562,0.0742418,0.05 285,0.268476,0.2562912,-0.0127733,0.0473455,0.0285129,-0.0417825,-0.01 31176,0.1643592,-0.289525,0.0724595,-0.4391547,0.1248347,0.0443043,0.0 305535,-0.4631733,-0.0406583,-0.0045033,0.0118481,-0.3891253,0.1460927 ,0.0607007,0.0136625,0.0025952,0.2727133,0.0752223,-0.0294805,0.136492 5,0.2238943,0.1979177,-0.144378,-0.0553359,-0.0288415,0.1697299,-0.027 4709,0.0120386,-0.1158544,0.1126121|Polar=82.0559404,4.4363281,134.352 3178,22.9259294,4.8712838,90.8878746|HyperPolar=272.9249634,175.842374 5,39.7779058,-135.1830888,-203.8143748,-53.3400863,123.3860528,92.6188 212,106.0856787,-136.7763036|PG=C01 [X(C8H8O2S1)]|NImag=1||0.24487328, -0.03218151,0.72453048,0.17692053,-0.00846843,0.48322268,-0.00056754,0 .00703420,-0.01578019,0.26239349,-0.00366300,0.04576130,0.00066952,-0. 15092129,0.48325347,-0.03070775,-0.06502674,-0.06928921,0.23788809,0.0 0329801,0.60076235,-0.08656229,-0.01672003,-0.04494087,-0.12863244,0.0 3313088,-0.11561269,0.24235413,-0.05932929,-0.17492453,-0.13765724,0.0 6017458,-0.11791108,0.13473592,-0.04826910,0.58844465,-0.05047181,-0.0 5179461,-0.16510893,-0.16774778,0.06486887,-0.31508296,0.20653674,-0.0 2089859,0.60187812,-0.08764420,0.02483873,-0.07170601,0.00274444,0.000 43600,-0.00346983,-0.00185894,-0.00028383,-0.01492420,0.08438775,0.027 57128,-0.05256014,0.04736272,0.00005341,-0.00173595,-0.00164370,-0.009 66874,0.00353799,-0.01618477,-0.03520751,0.07569877,-0.07059367,0.0493 2130,-0.15523091,-0.00201838,-0.00189525,0.00009496,-0.01858280,-0.004 96090,-0.02728529,0.09986772,-0.05559504,0.18828474,0.00499638,-0.0073 2145,-0.00260384,-0.00030752,0.01657403,-0.01274673,-0.04501374,0.0413 3821,-0.00007012,-0.00041998,-0.00055321,0.00018384,0.03863353,-0.0000 2687,-0.03448827,-0.01003733,0.00928434,-0.01731127,0.01539656,0.04114 830,-0.20784118,0.02549723,-0.00026423,0.00018470,-0.00040538,-0.05083 275,0.25889124,0.00125918,-0.02101255,0.00085587,-0.01225382,0.0268828 2,-0.00904888,-0.00416037,0.02543764,-0.04081758,0.00030990,-0.0008007 3,-0.00014110,0.01886203,-0.02953483,0.05241259,0.00506650,0.00078756, -0.00326398,-0.03921790,-0.01595773,-0.01751777,0.00120975,-0.00366053 ,-0.01569789,-0.00049205,-0.00002700,0.00026313,-0.00148714,-0.0002361 0,0.00032114,0.03754789,0.00218342,-0.00164519,-0.00053149,-0.01615881 ,-0.10352230,-0.08951107,0.00148147,0.00699405,0.00247978,-0.00007880, 0.00025592,0.00019788,-0.00053140,0.00068345,0.00080613,0.01018509,0.1 3269775,-0.00340319,-0.00074243,-0.00200099,-0.01711105,-0.08724998,-0 .14615675,-0.01185519,-0.01232710,-0.03285955,-0.00008856,-0.00031465, -0.00036647,0.00029308,0.00053409,-0.00066940,0.03153825,0.10621946,0. 18022373,-0.00607189,-0.04082376,-0.01564543,0.02106537,0.02728918,-0. 04071495,0.01834682,-0.00105507,0.05991452,-0.00097713,-0.00020487,0.0 0078217,-0.00213709,0.00070999,0.00088641,-0.00474909,-0.00432468,-0.0 0108401,0.07461544,-0.00474224,-0.03405493,-0.01287013,0.02885775,0.01 993208,-0.03655252,0.01035084,0.00176216,0.04847483,-0.00046099,-0.000 14715,0.00050995,-0.00099139,-0.00003462,0.00031132,-0.00460081,-0.003 77049,-0.00050492,0.10351501,0.25295910,0.00175461,0.00072021,-0.00479 528,0.00654071,0.00218709,-0.00267486,0.00475581,0.00679760,-0.0117927 7,0.00018097,-0.00022612,0.00061223,0.00001653,-0.00022385,-0.00019939 ,-0.00039525,-0.00060728,-0.00051854,0.06342439,0.15159415,0.13471998, -0.00461673,-0.01120488,0.00717736,-0.00715043,-0.00935962,-0.00141758 ,-0.00057889,0.00147319,0.00160322,-0.00043861,0.00011450,0.00011771,- 0.00004144,-0.00048579,0.00018147,-0.00163701,-0.00052014,0.00078354,- 0.08713333,-0.12726634,-0.08279128,0.14057933,-0.00046347,0.01095798,0 .00974449,-0.02527209,-0.01483137,0.01455576,-0.00631384,-0.00280550,- 0.01682634,0.00039785,-0.00026725,0.00041793,0.00016484,-0.00084443,0. 00022700,-0.00093552,-0.00036129,0.00030344,-0.12173243,-0.24230555,-0 .16426519,0.20812988,0.72735059,0.01038763,0.04306939,0.00420411,-0.01 799873,-0.02060334,0.02562455,-0.01167128,-0.00581742,-0.03210223,0.00 084002,0.00067366,-0.00177279,0.00073668,0.00058379,-0.00040800,-0.000 46676,0.00075369,0.00146895,-0.04940133,-0.11109062,-0.10511775,0.0535 4152,0.05517383,0.12025835,0.00006613,-0.00073614,-0.00089002,0.000302 25,0.00074195,-0.00027390,0.00044137,-0.00033602,0.00115357,0.00006346 ,-0.00009900,0.00005181,-0.00003750,0.00015948,-0.00004826,0.00020370, -0.00004556,-0.00017734,-0.00203793,-0.01519717,-0.00233071,-0.0157943 0,-0.05496108,0.01327918,0.01916382,-0.00029370,0.00621269,0.00119135, 0.00046332,-0.00363182,0.00350626,-0.00342356,-0.00301411,-0.00208060, -0.00020431,0.00022698,-0.00061515,-0.00018648,0.00101022,-0.00025572, 0.00027329,0.00042894,0.00028751,0.00417883,-0.01642130,0.00864603,-0. 06665530,-0.46484717,0.06538444,0.07238287,0.48596238,-0.00013385,-0.0 0065010,-0.00006735,-0.00185138,0.00042916,0.00005539,0.00059632,0.000 59978,0.00006755,-0.00005142,-0.00005829,0.00017593,-0.00002002,-0.000 24440,0.00005670,0.00011630,-0.00008610,-0.00027295,-0.00450161,-0.015 99859,-0.00206710,0.01538839,0.09823234,-0.02345649,-0.01288005,-0.085 83987,0.02857531,-0.06091611,0.06283298,-0.01364110,-0.01315218,-0.008 36919,0.00972797,0.00301938,-0.01373509,-0.01252797,0.00158295,0.01745 557,-0.00920101,0.00193468,-0.00020297,-0.00207628,0.00032961,0.000507 58,0.00037608,0.01918041,0.01487367,0.00160657,-0.00588250,-0.00571412 ,-0.01689410,0.00044863,-0.00644544,0.00278665,0.28625924,0.05638271,- 0.41914432,0.10177613,-0.00810533,-0.02481725,0.02375201,-0.02713735,- 0.06683184,-0.06135633,0.01123196,-0.02178896,0.01223681,0.00042032,0. 00001780,-0.00212508,-0.00039234,0.00092638,0.00130663,0.02337935,0.01 894012,-0.00254896,0.00167683,-0.01304831,-0.02328512,-0.00153459,-0.0 0487600,0.00372999,-0.07301420,0.74336261,-0.02171913,0.02083354,-0.09 006498,0.00898297,0.01439316,-0.03006261,0.01739418,-0.01040965,0.0414 8246,-0.00925546,0.02572579,-0.00596843,-0.00252778,-0.00197646,-0.000 62623,-0.00013959,-0.00071824,-0.00051819,-0.02414223,-0.02620783,-0.0 0723493,0.00342023,0.00737829,0.01888351,0.00059319,0.00916176,-0.0031 0154,0.20758251,-0.00538731,0.34697084,0.00361270,-0.00493629,-0.00136 501,0.00141400,0.00130838,-0.00131791,0.00543666,0.00089851,0.00022502 ,-0.00109911,0.00021146,0.00127873,-0.00010130,-0.00009401,-0.00005763 ,-0.00052722,-0.00035052,0.00002511,-0.00230166,-0.00125191,0.00029002 ,0.00072933,0.00313085,0.00416996,-0.00032120,-0.00060898,-0.00041083, -0.06040408,-0.04609529,-0.04237605,0.06776714,-0.00958830,-0.03997844 ,-0.01679204,0.00033196,0.00052748,-0.00037654,0.00116083,-0.00238856, 0.00171745,-0.00004055,-0.00065898,0.00032104,-0.00014758,-0.00032082, -0.00031495,0.00001453,-0.00010929,-0.00010020,-0.00050323,-0.00022887 ,0.00025339,0.00115388,0.00197652,-0.00178782,0.00006358,-0.00127847,- 0.00029054,-0.04741366,-0.12078866,-0.07839113,0.05391943,0.15765876,- 0.00022787,-0.00418916,0.00490228,-0.00069756,-0.00009874,0.00022474,- 0.00364514,0.00069257,0.00152436,0.00141833,0.00043795,-0.00003731,0.0 0011035,0.00005974,0.00022565,0.00046848,0.00009837,-0.00023310,0.0011 8729,0.00069496,0.00006563,0.00204729,-0.00190027,-0.00661320,-0.00012 046,-0.00078957,0.00037490,-0.04258375,-0.08031985,-0.10650690,0.06414 286,0.09408672,0.12656204,-0.00453596,-0.00039130,-0.00143811,-0.08231 027,0.07338445,-0.00218235,-0.00723982,0.01950595,-0.01054751,-0.00007 043,-0.00008482,0.00012742,0.00444578,0.00085759,-0.00296312,0.0052257 9,0.00528411,0.00097297,-0.02473431,-0.00329319,0.00604312,-0.00391045 ,0.00203575,0.00260496,-0.00026318,-0.00008411,0.00036111,-0.00843340, -0.00859007,-0.02556667,-0.00083735,0.00083246,-0.00174210,0.53209724, 0.00033139,-0.00226288,0.00171525,0.06369461,-0.21284536,0.00188402,0. 02027093,-0.01937118,0.02275920,-0.00018873,-0.00002292,-0.00001207,0. 00256351,-0.00017554,-0.00032641,0.01164597,-0.02873578,-0.00825949,0. 00781545,0.00404159,-0.00143913,-0.00201723,-0.00022815,-0.00093247,0. 00050351,-0.00020756,-0.00001284,-0.00562868,0.00623349,-0.00528605,0. 00194194,-0.00001612,0.00014371,-0.13458291,0.52234171,-0.00123787,0.0 0687798,-0.00076254,0.00481072,-0.00313991,-0.05266355,-0.01885083,0.0 2482745,-0.01475028,0.00038514,-0.00007773,0.00006940,-0.00270583,0.00 011459,-0.00133069,0.00625504,-0.01937554,0.00081588,0.00438151,0.0004 5304,0.00039339,-0.00119643,0.00029449,-0.00118975,0.00026235,-0.00072 397,0.00026936,-0.02166516,-0.01467981,-0.02222185,-0.00120984,0.00086 996,-0.00075283,0.34827136,0.03908227,0.55983123,0.00018361,-0.0010575 7,-0.00018184,-0.02493019,0.02685297,-0.01867420,0.00150640,0.00236346 ,0.00169211,-0.00004495,-0.00000946,0.00012455,-0.00016212,-0.00023927 ,-0.00023114,-0.00085612,0.00056404,0.00009485,-0.00035663,0.00129105, -0.00039537,0.00044838,-0.00002171,-0.00006627,-0.00017991,-0.00030906 ,-0.00004630,-0.00053121,0.00003904,-0.00115604,-0.00003997,0.00014717 ,0.00007287,-0.31689669,0.06454688,-0.24864435,0.49070550,-0.00059118, -0.00172330,-0.00105703,0.02889419,-0.01706557,0.01911327,0.00183557,- 0.00264461,0.00142959,-0.00003404,0.00002857,0.00012865,-0.00029456,0. 00007941,0.00056795,0.00092452,-0.00140943,0.00013818,-0.00002066,-0.0 0017323,0.00012219,0.00070464,-0.00090834,0.00050130,-0.00048339,0.000 64110,-0.00024219,-0.00026176,-0.00030133,-0.00275381,-0.00059097,0.00 005890,-0.00028932,0.06491092,-0.07974538,0.05745889,-0.12050347,0.406 27821,-0.00024104,-0.00293605,-0.00121308,-0.01911895,0.02043631,-0.00 585273,0.00199163,0.00073142,0.00445763,0.00001248,0.00002003,0.000094 41,-0.00003181,-0.00007233,0.00000167,-0.00007604,-0.00016631,-0.00000 415,0.00084830,0.00074518,0.00066657,0.00037590,-0.00014826,-0.0011478 7,-0.00001102,-0.00016166,0.00031348,-0.00204457,-0.00005106,-0.002101 99,-0.00025584,0.00019255,-0.00023048,-0.24761766,0.05620211,-0.297574 47,0.33071389,0.01558279,0.49762238,0.00017728,0.00015603,-0.00008218, 0.00244899,0.00250186,-0.00505254,-0.00045548,0.00040967,-0.00000619,- 0.00002037,0.00000573,-0.00004314,-0.00033971,0.00009051,0.00001064,-0 .00003380,-0.00018213,0.00001086,0.00082834,-0.00006571,-0.00007499,-0 .00036539,-0.00012888,-0.00019708,0.00016566,0.00007685,-0.00000055,0. 00015552,-0.00000995,0.00023774,-0.00004519,-0.00005634,0.00001014,-0. 01666349,0.02435909,-0.01212337,-0.08291557,0.07805266,-0.00354284,0.0 9266415,0.00032581,0.00108872,0.00054752,0.00237601,-0.00032140,-0.000 69788,-0.00089674,0.00019206,-0.00130709,0.00006030,-0.00000554,-0.000 01680,-0.00016426,-0.00015903,0.00005273,-0.00004399,-0.00006808,-0.00 008087,0.00030897,0.00051723,0.00019338,0.00010816,0.00027885,-0.00067 289,0.00009401,-0.00035874,0.00023106,-0.00027840,-0.00074816,0.000486 08,0.00006413,0.00007402,0.00003789,0.01473495,-0.00782522,0.00821183, 0.07931761,-0.17961528,0.01445537,-0.10367723,0.20641141,-0.00005083,0 .00004069,0.00021590,-0.00486362,-0.00171169,0.00207492,0.00028071,0.0 0009589,-0.00003497,-0.00001650,-0.00000133,-0.00002576,0.00035035,0.0 0001481,-0.00014523,0.00007279,0.00003754,-0.00001575,-0.00069047,-0.0 0009217,-0.00003901,-0.00003072,0.00008511,0.00042422,0.00000818,0.000 09696,-0.00008121,0.00014602,-0.00001072,0.00012279,0.00006953,-0.0000 0671,-0.00000246,-0.01843916,0.01919719,-0.00355195,-0.00250141,0.0130 3700,-0.03801602,0.02307093,-0.01579629,0.03841003,-0.00018119,-0.0006 9412,-0.00024357,-0.00251465,0.00002025,-0.00001410,0.00047813,-0.0001 6422,0.00096718,0.00000441,0.00001311,-0.00003478,0.00016114,0.0001060 7,-0.00002686,-0.00025075,0.00065568,-0.00022601,-0.00019610,-0.000293 19,0.00026268,-0.00022816,-0.00006155,-0.00007975,0.00008533,0.0001479 8,0.00004092,-0.00040647,0.00002075,-0.00032519,0.00002729,0.00000838, -0.00017544,-0.01044008,-0.01323769,-0.02555712,-0.05287062,-0.0377993 5,-0.03290346,0.00703565,0.00808652,0.00237647,0.05670067,-0.00003236, -0.00022214,-0.00015584,-0.00067929,0.00095857,0.00120805,0.00029598,- 0.00042192,0.00039620,-0.00003688,-0.00000247,-0.00003932,0.00012334,0 .00014538,0.00000065,0.00046113,-0.00010115,0.00034422,0.00017192,-0.0 0045882,-0.00032194,-0.00036100,0.00005298,0.00025587,0.00009657,0.000 05458,-0.00007237,0.00006834,0.00009254,0.00011588,0.00003096,-0.00002 496,-0.00004219,-0.00254564,0.00433147,-0.00366042,-0.03985702,-0.1240 8869,-0.08780393,-0.00018140,-0.01974332,-0.01515802,0.04061822,0.1387 8933,0.00000052,-0.00030638,-0.00026401,0.00041235,0.00160772,-0.00238 135,0.00030304,-0.00026738,0.00033946,-0.00006854,0.00000962,-0.000004 57,-0.00017795,0.00012724,0.00007828,-0.00040030,0.00030521,0.00024885 ,0.00028702,-0.00019828,-0.00044599,-0.00007611,-0.00021670,0.00061105 ,-0.00001149,0.00024044,-0.00022291,0.00043739,0.00006469,-0.00049899, -0.00021550,-0.00003701,0.00003790,-0.01994193,-0.01475773,-0.02286683 ,-0.03385335,-0.08568184,-0.12376606,-0.00195201,-0.00626446,0.0033610 6,0.06016587,0.10650020,0.14377801,-0.00610477,0.02309342,-0.00900386, 0.00905909,0.00537591,0.00422149,-0.00373822,0.00015348,-0.00235362,0. 00428481,-0.00005670,-0.00243049,-0.00005412,0.00007168,-0.00006854,-0 .00054203,0.00160249,-0.00007504,-0.00342802,-0.00046762,0.00067099,-0 .01273367,0.00088508,0.01176023,-0.00188907,0.00083867,0.00030427,-0.1 4601800,0.03602557,-0.09609942,-0.01182299,-0.00098155,-0.01941909,-0. 07632729,-0.04366572,-0.03377240,-0.01180843,-0.01265064,-0.02476944,- 0.00256320,-0.00051436,0.00075114,0.00284275,0.00198185,-0.00528931,0. 39382471,0.02389986,-0.03341968,0.02285405,-0.00044465,-0.03360009,-0. 02309523,0.00433005,-0.00159919,0.00550459,-0.00007651,-0.00253820,0.0 0027585,-0.00024265,0.00004104,0.00014143,0.00122398,-0.00193653,0.000 37775,0.00156635,-0.00087479,-0.00102142,0.00370385,0.00096507,-0.0025 2504,-0.00024439,-0.00027592,0.00020815,0.03111138,-0.06471688,0.03495 536,-0.00863711,0.00613952,-0.00912057,-0.03162171,-0.13909865,-0.0672 0285,-0.01599316,0.00540678,-0.01760360,-0.00070970,0.00005139,0.00099 784,0.00266810,0.00070511,-0.00135955,-0.20833114,0.81744172,-0.009094 28,0.03647242,-0.00252852,0.00160707,-0.01986748,0.00754843,-0.0035726 5,-0.00191797,-0.01256606,-0.00401805,0.00041036,0.00165768,0.00029762 ,0.00012649,-0.00023907,-0.00138473,0.00059949,0.00090776,0.00520956,0 .00166464,-0.00188275,0.00087794,-0.00390042,0.00056204,0.00101379,0.0 0235237,-0.00079319,-0.08561542,0.02573299,-0.13891041,-0.02188532,-0. 00008412,-0.01879406,-0.02927913,-0.08402976,-0.14243728,-0.02597934,- 0.01301849,-0.03042302,0.00064263,0.00073151,-0.00220863,-0.00460617,- 0.00172422,0.00209779,0.17620874,0.08839344,0.39795406,-0.00182942,-0. 00376965,-0.00341068,-0.00053113,0.00107166,-0.00285770,0.00174410,0.0 0073220,0.00305464,0.00021074,0.00038869,0.00014236,-0.00011716,-0.000 10268,0.00008597,0.00011191,-0.00041213,-0.00010624,-0.00006864,-0.000 28785,0.00068189,-0.00096890,-0.00017310,-0.00056142,-0.00101729,0.000 48619,0.00056743,-0.01866076,0.03381942,-0.01387269,-0.00135921,0.0005 5163,-0.00052444,0.00891923,-0.00071507,0.00486558,-0.00091246,-0.0019 7049,-0.00339677,-0.00066244,-0.00015993,-0.00062978,-0.00013692,-0.00 022840,0.00014227,-0.12977272,0.17275809,0.00569783,0.33155880,0.00036 998,0.00617183,0.00187912,0.00031489,-0.00270616,-0.00029249,-0.001575 65,-0.00141412,-0.00299571,-0.00000609,-0.00016545,-0.00011000,0.00006 319,0.00022539,-0.00005280,0.00025805,-0.00026725,0.00018841,0.0001385 2,0.00045929,-0.00000628,0.00003090,-0.00226916,0.00096292,-0.00033536 ,0.00151912,-0.00010974,0.03217162,-0.02964228,0.01926247,0.00044431,- 0.00042864,0.00012259,-0.00293506,-0.04314311,-0.02812609,0.00259407,- 0.00355042,0.00074972,-0.00015425,-0.00041454,-0.00033304,0.00009161,0 .00011332,0.00036554,0.17093474,-0.49572870,-0.02632275,-0.20594282,0. 74857181,-0.00258130,-0.00230932,-0.00237282,-0.00091783,0.00007861,-0 .00324597,0.00124359,0.00025710,0.00306127,0.00038353,0.00029288,-0.00 011616,0.00004838,0.00010699,-0.00001017,0.00039009,-0.00047991,-0.000 09793,-0.00065923,-0.00119108,0.00041360,-0.00031119,0.00156763,-0.000 89093,0.00086568,-0.00084955,0.00044881,-0.01492235,0.02226919,-0.0012 5317,-0.00081690,0.00038126,-0.00092573,0.00320974,-0.02470607,-0.0034 6630,-0.00120965,-0.00427160,-0.00233879,-0.00067849,-0.00051996,-0.00 098626,0.00030831,0.00005218,0.00002846,0.00563101,-0.02606693,-0.0628 1704,0.12721823,0.07764569,0.31160879,-0.00005131,-0.00054134,-0.00010 938,-0.00008972,0.00021570,0.00014317,-0.00003959,0.00007336,0.0004296 8,0.00016409,-0.00002304,-0.00005854,0.00002285,-0.00000771,-0.0000197 7,0.00015598,0.00010932,-0.00008310,-0.00041062,-0.00035208,-0.0001105 1,0.00008912,0.00132592,0.00022882,0.00029854,-0.00077371,-0.00022315, -0.00233024,0.00015708,0.00126350,-0.00020142,0.00057563,-0.00036394,0 .00374854,0.00232749,-0.00409510,-0.00009511,-0.00010443,0.00021615,0. 00013148,0.00024114,-0.00010731,-0.00031502,-0.00023795,0.00021507,0.0 0752904,0.00807409,0.00539044,-0.05570674,-0.04193350,-0.03746793,0.05 060100,-0.00042681,-0.00084281,-0.00051742,-0.00007445,0.00002740,-0.0 0067190,0.00022556,0.00021200,0.00081943,0.00013620,0.00000698,0.00009 154,0.00000925,-0.00005673,0.00000170,0.00013864,-0.00009664,-0.000101 01,-0.00044980,-0.00030438,0.00014265,0.00047406,0.00090989,-0.0003602 6,-0.00005542,-0.00079833,0.00009382,-0.00053865,-0.00100144,0.0002281 4,0.00065792,-0.00023067,0.00041657,0.00286066,-0.00164092,-0.00171145 ,0.00017303,0.00016683,0.00038711,-0.00005315,0.00019079,-0.00011203,- 0.00018356,-0.00019795,0.00001291,-0.00169151,-0.03583757,-0.02280395, -0.04012377,-0.11994854,-0.08461103,0.03784928,0.15404525,-0.00025644, 0.00022703,-0.00024204,0.00026829,0.00002260,-0.00013794,-0.00003197,0 .00005509,-0.00015162,-0.00013030,0.00003827,0.00022444,-0.00000970,-0 .00006417,-0.00000130,-0.00015109,-0.00007015,0.00001926,-0.00006713,0 .00012227,0.00005577,0.00060806,0.00009903,-0.00008601,-0.00026662,-0. 00023339,-0.00007127,0.00189444,0.00064236,-0.00145248,-0.00030671,0.0 0041742,0.00029451,-0.00364412,-0.00202966,0.00323158,0.00038320,-0.00 002126,-0.00001878,-0.00025058,0.00022546,0.00017909,0.00020897,-0.000 06198,-0.00037903,-0.00073937,-0.01217555,0.00032354,-0.03634473,-0.08 676843,-0.12529080,0.05217291,0.10917540,0.13487842,0.00010513,0.00163 117,0.00020623,-0.00002255,-0.00063007,0.00057539,-0.00041538,-0.00028 802,-0.00122470,-0.00037694,0.00012066,0.00002321,0.00002402,0.0000641 8,-0.00001074,-0.00005786,0.00003060,0.00011497,0.00056355,0.00037875, -0.00013149,-0.00036615,-0.00029283,-0.00020787,0.00030120,0.00013964, -0.00004324,0.00382614,0.00172836,-0.00229704,0.00007334,-0.00002824,0 .00004262,-0.00177391,0.00003585,0.00182772,-0.00024415,-0.00001760,-0 .00014938,0.00045731,0.00001701,0.00020398,0.00020512,0.00031198,0.000 02258,-0.01073908,0.01696365,-0.01151021,-0.13080105,0.04547083,-0.079 73330,-0.00350029,0.00107279,-0.01333723,0.14274102,0.00027422,0.00054 354,0.00034656,0.00017657,-0.00016105,0.00041894,-0.00022499,0.0000244 9,-0.00050409,-0.00021840,-0.00004644,0.00014889,0.00000887,-0.0000466 9,-0.00000607,-0.00005893,0.00003732,-0.00001926,0.00004165,0.00016262 ,0.00000342,0.00030000,0.00022528,-0.00028487,-0.00001359,-0.00034725, 0.00008144,0.00258013,-0.00186764,-0.00140959,-0.00004249,0.00001712,- 0.00004094,-0.00027768,-0.00162923,0.00050650,0.00010110,-0.00143432,- 0.00055842,-0.00043385,0.00045443,-0.00038077,-0.00000286,0.00001832,- 0.00014458,0.02739578,-0.02112427,0.01718509,0.04407822,-0.05738239,0. 04235398,-0.00697514,0.00539681,-0.00960023,-0.06670857,0.07715953,0.0 0039673,-0.00012385,0.00054097,-0.00015160,-0.00030821,0.00021281,-0.0 0017907,0.00002485,-0.00026109,0.00033116,-0.00006900,-0.00026515,-0.0 0000488,-0.00000286,0.00000678,0.00006809,0.00004863,0.00002939,-0.000 01312,0.00013706,-0.00015750,-0.00029897,-0.00082042,0.00074494,-0.000 21868,0.00067986,-0.00020267,-0.00338627,-0.00174788,0.00306438,0.0000 1626,-0.00005887,-0.00011579,0.00177180,0.00080718,-0.00104247,-0.0001 4201,-0.00074427,-0.00046890,0.00002107,0.00018383,0.00031923,-0.00013 821,0.00016694,0.00024901,-0.00552745,0.00646277,0.00254785,-0.0807514 5,0.04394068,-0.11174829,-0.01742154,-0.00048049,-0.01137540,0.1056283 3,-0.04809586,0.11792170||0.00001429,0.00000774,0.00000631,0.00815912, 0.00372774,-0.00319148,-0.00000165,-0.00000407,-0.00001158,-0.00000305 ,-0.00000728,-0.00000608,-0.00000063,0.00001049,0.00000621,0.00000273, -0.00000578,0.00000396,-0.00816037,-0.00372605,0.00321879,-0.00342244, -0.00000672,0.00401378,0.00001009,-0.00001575,0.00001627,0.00341098,0. 00000918,-0.00406021,-0.00000223,0.00000981,0.00000570,-0.00001032,-0. 00000035,0.00000747,0.00001167,0.00000001,-0.00000845,-0.00000592,-0.0 0000037,0.00000386,-0.00000281,0.00000139,0.00000208,0.00000057,0.0000 0155,-0.00000354,-0.00000214,-0.00000102,-0.00000560,0.00000079,0.0000 0016,0.00000299,0.00000132,-0.00000067,-0.00000048|||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 12:39:24 2018.