Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9064. 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 02-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.91318 1.46532 0.17548 C -3.75923 2.20718 0.22653 C -2.34289 1.41395 -0.06794 C -2.4328 0.17345 -0.09305 C -3.6435 -0.57024 -0.14222 C -4.85513 0.06278 -0.01068 H -1.20021 2.48744 1.42204 H -5.89577 1.94903 0.27812 H -3.79461 3.29742 0.3709 C -1.31127 2.06089 0.44705 C -1.32416 -0.51792 -0.03415 H -3.58788 -1.65945 -0.28711 H -5.79372 -0.50953 -0.04823 H -1.46332 -1.05724 -0.94775 O -0.07741 1.48323 -0.17193 S 0.10071 0.48423 -0.23758 O 1.49989 -0.28217 0.25621 H -0.34124 -1.52066 1.02213 H -0.93877 3.18126 -1.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.6498 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.244 estimate D2E/DX2 ! ! R7 R(3,10) 1.3221 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.3079 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.4964 estimate D2E/DX2 ! ! R15 R(10,19) 1.8676 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,16) 1.7538 estimate D2E/DX2 ! ! R18 R(11,18) 1.7571 estimate D2E/DX2 ! ! R19 R(15,16) 1.0169 estimate D2E/DX2 ! ! R20 R(16,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.0757 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.8309 estimate D2E/DX2 ! ! A7 A(2,3,4) 114.8971 estimate D2E/DX2 ! ! A8 A(2,3,10) 111.412 estimate D2E/DX2 ! ! A9 A(4,3,10) 123.5181 estimate D2E/DX2 ! ! A10 A(3,4,5) 125.7231 estimate D2E/DX2 ! ! A11 A(3,4,11) 117.7071 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.5442 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 129.1229 estimate D2E/DX2 ! ! A20 A(3,10,15) 107.06 estimate D2E/DX2 ! ! A21 A(3,10,19) 98.4744 estimate D2E/DX2 ! ! A22 A(7,10,15) 116.4374 estimate D2E/DX2 ! ! A23 A(7,10,19) 116.4986 estimate D2E/DX2 ! ! A24 A(15,10,19) 75.3225 estimate D2E/DX2 ! ! A25 A(4,11,14) 96.7623 estimate D2E/DX2 ! ! A26 A(4,11,16) 112.4199 estimate D2E/DX2 ! ! A27 A(4,11,18) 143.4109 estimate D2E/DX2 ! ! A28 A(14,11,16) 107.1357 estimate D2E/DX2 ! ! A29 A(14,11,18) 107.3611 estimate D2E/DX2 ! ! A30 A(16,11,18) 86.6371 estimate D2E/DX2 ! ! A31 A(10,15,16) 123.393 estimate D2E/DX2 ! ! A32 A(11,16,15) 114.303 estimate D2E/DX2 ! ! A33 A(11,16,17) 112.5914 estimate D2E/DX2 ! ! A34 A(15,16,17) 125.3461 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 5.1769 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -174.817 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -11.2983 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -158.0091 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 173.9283 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 27.2174 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 12.413 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -165.6722 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 154.6135 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -23.4717 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 46.6759 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -165.1235 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -87.9644 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -96.6576 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 51.543 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 128.7021 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -7.5586 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 172.4576 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 170.5464 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -9.4374 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -122.6643 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -10.956 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 105.7428 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 59.0733 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 170.7817 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -72.5195 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -48.3299 estimate D2E/DX2 ! ! D38 D(7,10,15,16) 104.5055 estimate D2E/DX2 ! ! D39 D(19,10,15,16) -142.8594 estimate D2E/DX2 ! ! D40 D(4,11,16,15) 12.7061 estimate D2E/DX2 ! ! D41 D(4,11,16,17) 163.8004 estimate D2E/DX2 ! ! D42 D(14,11,16,15) 117.806 estimate D2E/DX2 ! ! D43 D(14,11,16,17) -91.0997 estimate D2E/DX2 ! ! D44 D(18,11,16,15) -135.0559 estimate D2E/DX2 ! ! D45 D(18,11,16,17) 16.0384 estimate D2E/DX2 ! ! D46 D(10,15,16,11) 17.9697 estimate D2E/DX2 ! ! D47 D(10,15,16,17) -128.8599 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.913184 1.465317 0.175484 2 6 0 -3.759226 2.207178 0.226526 3 6 0 -2.342888 1.413953 -0.067937 4 6 0 -2.432804 0.173455 -0.093048 5 6 0 -3.643501 -0.570239 -0.142220 6 6 0 -4.855131 0.062782 -0.010679 7 1 0 -1.200213 2.487437 1.422044 8 1 0 -5.895769 1.949034 0.278122 9 1 0 -3.794615 3.297424 0.370895 10 6 0 -1.311270 2.060886 0.447046 11 6 0 -1.324161 -0.517916 -0.034153 12 1 0 -3.587882 -1.659445 -0.287113 13 1 0 -5.793719 -0.509528 -0.048227 14 1 0 -1.463324 -1.057240 -0.947752 15 8 0 -0.077406 1.483230 -0.171926 16 16 0 0.100711 0.484229 -0.237584 17 8 0 1.499891 -0.282167 0.256211 18 1 0 -0.341238 -1.520656 1.022130 19 1 0 -0.938766 3.181259 -1.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.582308 1.649827 0.000000 4 C 2.809503 2.448990 1.244006 0.000000 5 C 2.420024 2.804177 2.373632 1.421719 0.000000 6 C 1.416027 2.419857 2.853122 2.426253 1.373340 7 H 4.047814 2.838373 2.162896 3.028085 4.214969 8 H 1.099995 2.152700 3.609575 3.909294 3.405310 9 H 2.155458 1.100332 2.418170 3.439325 3.904476 10 C 3.660907 2.462219 1.322107 2.260959 3.565018 11 C 4.105880 3.663828 2.184276 1.307880 2.322446 12 H 3.425575 3.904351 3.323225 2.175176 1.100209 13 H 2.173799 3.405164 3.950747 3.429902 2.153127 14 H 4.418879 4.160110 2.766677 1.784662 2.374706 15 O 4.848275 3.773416 2.268926 2.696226 4.115174 16 S 5.125652 4.252419 2.619989 2.556593 3.891031 17 O 6.647387 5.818593 4.212937 3.974375 5.166838 18 H 5.525897 5.119802 3.715747 2.913465 3.628215 19 H 4.485784 3.226179 2.442069 3.478739 4.703737 6 7 8 9 10 6 C 0.000000 7 H 4.614117 0.000000 8 H 2.173542 4.862786 0.000000 9 H 3.425376 2.914089 2.498322 0.000000 10 C 4.094006 1.070000 4.588974 2.775216 0.000000 11 C 3.578479 3.341859 5.204129 4.563335 2.623345 12 H 2.156015 5.081222 4.320528 5.004624 4.422987 13 H 1.099953 5.678363 2.482226 4.320297 5.190826 14 H 3.692819 4.271990 5.494272 5.112420 3.419253 15 O 4.987017 2.193141 5.854304 4.171762 1.496407 16 S 4.978902 2.908541 6.194302 4.843333 2.224468 17 O 6.369970 4.039855 7.724929 6.392058 3.664552 18 H 4.893791 4.118565 6.591291 5.963540 3.754880 19 H 5.103097 2.533003 5.265348 3.169978 1.867613 11 12 13 14 15 11 C 0.000000 12 H 2.547844 0.000000 13 H 4.469589 2.499019 0.000000 14 H 1.070000 2.304961 4.456620 0.000000 15 O 2.361772 4.713080 6.054968 2.996108 0.000000 16 S 1.753835 4.266557 5.980612 2.307958 1.016878 17 O 2.848711 5.298823 7.303501 3.291034 2.405783 18 H 1.757088 3.503438 5.647796 2.313929 3.243256 19 H 3.842566 5.564033 6.172389 4.271155 2.076288 16 17 18 19 16 S 0.000000 17 O 1.670000 0.000000 18 H 2.408684 2.347391 0.000000 19 H 2.989278 4.418197 5.153068 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189340 0.441110 0.084322 2 6 0 -2.121379 1.303674 0.089248 3 6 0 -0.624476 0.646756 -0.133618 4 6 0 -0.582137 -0.594731 -0.066785 5 6 0 -1.706347 -1.465033 -0.070171 6 6 0 -2.980141 -0.957066 0.003862 7 1 0 0.374054 1.942507 1.281334 8 1 0 -4.219135 0.823368 0.142548 9 1 0 -2.274309 2.391545 0.151531 10 6 0 0.324449 1.436166 0.340027 11 6 0 0.592383 -1.157583 0.052596 12 1 0 -1.533404 -2.549753 -0.132890 13 1 0 -3.852138 -1.627523 0.001491 14 1 0 0.525789 -1.774243 -0.819296 15 8 0 1.622315 0.949712 -0.224013 16 16 0 1.906228 -0.026670 -0.213455 17 8 0 3.370575 -0.600989 0.347568 18 1 0 1.658857 -1.969436 1.188768 19 1 0 0.599430 2.480714 -1.183548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9061613 0.6954145 0.5756411 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6795086105 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=1902639. 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) = 0.735653538579 A.U. after 22 cycles NFock= 21 Conv=0.60D-08 -V/T= 1.0211 ********************************************************************** 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 -- -1.54970 -1.16612 -1.04036 -1.00256 -0.94387 Alpha occ. eigenvalues -- -0.87643 -0.86696 -0.79855 -0.76688 -0.72008 Alpha occ. eigenvalues -- -0.69134 -0.64240 -0.61932 -0.57428 -0.55352 Alpha occ. eigenvalues -- -0.54693 -0.51718 -0.50810 -0.49812 -0.46316 Alpha occ. eigenvalues -- -0.44603 -0.42294 -0.41061 -0.37723 -0.35686 Alpha occ. eigenvalues -- -0.35005 -0.33812 -0.31132 -0.27971 Alpha virt. eigenvalues -- -0.00997 0.00874 0.01566 0.03793 0.05191 Alpha virt. eigenvalues -- 0.05588 0.09751 0.11672 0.12553 0.14819 Alpha virt. eigenvalues -- 0.16267 0.17355 0.18506 0.19191 0.20210 Alpha virt. eigenvalues -- 0.20555 0.21339 0.21589 0.22010 0.22364 Alpha virt. eigenvalues -- 0.22694 0.23992 0.24603 0.43538 0.43939 Alpha virt. eigenvalues -- 0.45650 0.46924 0.54271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217172 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.078344 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.146078 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.820833 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209916 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.103940 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824817 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848283 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330672 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.901838 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846540 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858873 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.794472 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.152815 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.587364 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.991984 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.612205 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811591 Mulliken charges: 1 1 C -0.217172 2 C -0.078344 3 C -0.146078 4 C 0.179167 5 C -0.209916 6 C -0.103940 7 H 0.175183 8 H 0.151717 9 H 0.137736 10 C -0.330672 11 C -0.901838 12 H 0.153460 13 H 0.141127 14 H 0.205528 15 O -0.152815 16 S 1.412636 17 O -0.991984 18 H 0.387795 19 H 0.188409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065455 2 C 0.059391 3 C -0.146078 4 C 0.179167 5 C -0.056456 6 C 0.037186 10 C 0.032920 11 C -0.308514 15 O -0.152815 16 S 1.412636 17 O -0.991984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4892 Y= 1.3452 Z= -1.6490 Tot= 4.9681 N-N= 3.466795086105D+02 E-N=-6.197267537699D+02 KE=-3.488351223451D+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 0.015686792 0.028647048 0.002641424 2 6 0.033261206 -0.032603123 -0.032352273 3 6 -0.205137665 0.209681236 0.031935222 4 6 -0.145037704 -0.117859187 0.021842769 5 6 -0.054371766 -0.014711804 -0.007877484 6 6 0.004021187 -0.024535367 -0.005526647 7 1 0.001965419 0.005893388 -0.003482682 8 1 0.005180246 -0.002674600 0.001870434 9 1 0.011007270 -0.014597519 -0.001258615 10 6 0.087805987 0.210260426 -0.028482744 11 6 0.211934721 -0.181556197 0.032023591 12 1 -0.001540260 0.005069167 0.002826618 13 1 0.004383652 0.002886290 0.001157972 14 1 0.021376435 -0.048212469 -0.018891329 15 8 -0.168909228 0.895028695 0.065734977 16 16 0.372386848 -0.946770066 -0.059048675 17 8 -0.105042420 0.012545338 -0.024564298 18 1 -0.063742635 0.054895561 -0.054261646 19 1 -0.025228084 -0.041386819 0.075713387 ------------------------------------------------------------------- Cartesian Forces: Max 0.946770066 RMS 0.195037757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.964572047 RMS 0.109174496 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01155 0.01551 0.02032 0.02097 0.02146 Eigenvalues --- 0.02155 0.02277 0.02602 0.02988 0.03327 Eigenvalues --- 0.03756 0.04716 0.05330 0.05406 0.05864 Eigenvalues --- 0.06629 0.07155 0.08759 0.10540 0.10702 Eigenvalues --- 0.11626 0.14259 0.15922 0.16000 0.16000 Eigenvalues --- 0.16000 0.20358 0.20489 0.20853 0.21993 Eigenvalues --- 0.22333 0.22639 0.23149 0.23709 0.29129 Eigenvalues --- 0.31810 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.39757 0.40249 0.41784 Eigenvalues --- 0.48094 0.49572 0.57176 0.62373 0.76288 Eigenvalues --- 16.25005 RFO step: Lambda=-3.33958889D-01 EMin= 1.15478742D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.03928979 RMS(Int)= 0.00059085 Iteration 2 RMS(Cart)= 0.00056772 RMS(Int)= 0.00017322 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00017322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.01478 0.00000 -0.00933 -0.00940 2.58481 R2 2.67590 0.02317 0.00000 0.01402 0.01402 2.68993 R3 2.07869 -0.00563 0.00000 -0.00409 -0.00409 2.07460 R4 3.11772 -0.07849 0.00000 -0.07071 -0.07080 3.04692 R5 2.07933 -0.01498 0.00000 -0.01089 -0.01089 2.06844 R6 2.35083 0.29764 0.00000 0.10347 0.10368 2.45452 R7 2.49842 0.17399 0.00000 0.07964 0.07970 2.57812 R8 2.68666 0.04054 0.00000 0.02694 0.02701 2.71367 R9 2.47154 0.26564 0.00000 0.11709 0.11711 2.58864 R10 2.59524 -0.01135 0.00000 -0.00655 -0.00647 2.58876 R11 2.07909 -0.00547 0.00000 -0.00397 -0.00397 2.07512 R12 2.07861 -0.00528 0.00000 -0.00384 -0.00384 2.07477 R13 2.02201 -0.00062 0.00000 -0.00043 -0.00043 2.02158 R14 2.82780 0.07243 0.00000 0.06983 0.06998 2.89778 R15 3.52928 -0.08852 0.00000 -0.11115 -0.11115 3.41813 R16 2.02201 0.03765 0.00000 0.02597 0.02597 2.04798 R17 3.31427 0.03161 0.00000 0.04153 0.04128 3.35555 R18 3.32041 -0.09961 0.00000 -0.12124 -0.12124 3.19918 R19 1.92162 0.96457 0.00000 0.02788 0.02773 1.94935 R20 3.15584 -0.10103 0.00000 -0.06728 -0.06728 3.08856 A1 2.10096 0.02739 0.00000 0.01175 0.01172 2.11268 A2 2.10570 -0.01383 0.00000 -0.00600 -0.00599 2.09971 A3 2.07652 -0.01356 0.00000 -0.00574 -0.00573 2.07079 A4 2.04336 0.02374 0.00000 0.01041 0.01029 2.05365 A5 2.10981 -0.00137 0.00000 0.00556 0.00561 2.11542 A6 2.12635 -0.02234 0.00000 -0.01556 -0.01551 2.11084 A7 2.00533 -0.01004 0.00000 0.00804 0.00778 2.01311 A8 1.94451 -0.01447 0.00000 0.00719 0.00728 1.95179 A9 2.15580 0.03305 0.00000 -0.00326 -0.00330 2.15250 A10 2.19428 -0.05840 0.00000 -0.02447 -0.02444 2.16984 A11 2.05438 0.07919 0.00000 0.00495 0.00506 2.05943 A12 2.03408 -0.02076 0.00000 0.01978 0.01961 2.05369 A13 2.10235 0.00198 0.00000 -0.00722 -0.00702 2.09533 A14 2.07073 0.00041 0.00000 0.00499 0.00489 2.07562 A15 2.11010 -0.00239 0.00000 0.00223 0.00213 2.11223 A16 2.10053 0.01624 0.00000 0.00319 0.00331 2.10385 A17 2.07699 -0.00844 0.00000 -0.00191 -0.00198 2.07501 A18 2.10566 -0.00780 0.00000 -0.00128 -0.00134 2.10432 A19 2.25362 -0.00617 0.00000 -0.00020 -0.00056 2.25306 A20 1.86855 -0.01350 0.00000 -0.01303 -0.01310 1.85545 A21 1.71870 0.01848 0.00000 0.00975 0.01013 1.72883 A22 2.03222 0.00628 0.00000 -0.00405 -0.00413 2.02808 A23 2.03328 -0.01375 0.00000 -0.01242 -0.01247 2.02081 A24 1.31462 0.02448 0.00000 0.04053 0.04040 1.35503 A25 1.68882 0.03147 0.00000 0.03390 0.03395 1.72277 A26 1.96210 0.01544 0.00000 -0.00532 -0.00573 1.95636 A27 2.50299 -0.03057 0.00000 -0.02398 -0.02387 2.47912 A28 1.86987 -0.00853 0.00000 0.00453 0.00463 1.87450 A29 1.87380 -0.01305 0.00000 -0.01603 -0.01597 1.85783 A30 1.51210 0.00368 0.00000 0.00920 0.00906 1.52116 A31 2.15361 -0.01590 0.00000 0.05192 0.05197 2.20558 A32 1.99496 -0.07144 0.00000 -0.00055 -0.00090 1.99406 A33 1.96509 -0.02672 0.00000 -0.05096 -0.05057 1.91452 A34 2.18770 0.08581 0.00000 0.04452 0.04444 2.23214 D1 0.09035 -0.00344 0.00000 -0.00544 -0.00552 0.08484 D2 -3.14154 -0.00419 0.00000 -0.00132 -0.00135 3.14030 D3 -3.05113 0.00002 0.00000 -0.00429 -0.00438 -3.05552 D4 0.00016 -0.00073 0.00000 -0.00016 -0.00021 -0.00006 D5 -0.00005 0.00450 0.00000 0.00043 0.00035 0.00030 D6 -3.14148 0.00596 0.00000 0.00328 0.00317 -3.13831 D7 3.14144 0.00110 0.00000 -0.00070 -0.00076 3.14067 D8 0.00001 0.00256 0.00000 0.00215 0.00206 0.00207 D9 -0.19719 0.00829 0.00000 0.01022 0.01023 -0.18697 D10 -2.75778 -0.01602 0.00000 -0.00572 -0.00586 -2.76364 D11 3.03562 0.00785 0.00000 0.00487 0.00490 3.04052 D12 0.47503 -0.01646 0.00000 -0.01107 -0.01118 0.46385 D13 0.21665 -0.00760 0.00000 -0.00861 -0.00855 0.20810 D14 -2.89153 -0.00848 0.00000 -0.01889 -0.01865 -2.91018 D15 2.69851 -0.00027 0.00000 0.01408 0.01418 2.71269 D16 -0.40966 -0.00114 0.00000 0.00380 0.00407 -0.40559 D17 0.81465 0.01189 0.00000 0.00788 0.00796 0.82261 D18 -2.88195 -0.01292 0.00000 -0.02833 -0.02797 -2.90992 D19 -1.53527 0.01684 0.00000 0.01585 0.01591 -1.51936 D20 -1.68699 0.00410 0.00000 -0.01458 -0.01440 -1.70140 D21 0.89959 -0.02072 0.00000 -0.05079 -0.05034 0.84926 D22 2.24628 0.00904 0.00000 -0.00660 -0.00646 2.23982 D23 -0.13192 0.00122 0.00000 0.00259 0.00254 -0.12938 D24 3.00995 0.00469 0.00000 0.00292 0.00287 3.01282 D25 2.97660 0.00380 0.00000 0.01253 0.01237 2.98897 D26 -0.16471 0.00728 0.00000 0.01286 0.01270 -0.15201 D27 -2.14090 -0.00856 0.00000 0.00176 0.00185 -2.13905 D28 -0.19122 0.00184 0.00000 0.02194 0.02216 -0.16905 D29 1.84556 0.00096 0.00000 0.00417 0.00429 1.84985 D30 1.03102 -0.00840 0.00000 -0.00674 -0.00674 1.02429 D31 2.98070 0.00201 0.00000 0.01344 0.01358 2.99428 D32 -1.26570 0.00113 0.00000 -0.00433 -0.00429 -1.27000 D33 0.00018 0.00829 0.00000 0.00684 0.00672 0.00690 D34 -3.14158 0.00681 0.00000 0.00395 0.00385 -3.13773 D35 3.14149 0.00473 0.00000 0.00650 0.00638 -3.13532 D36 -0.00027 0.00325 0.00000 0.00361 0.00351 0.00324 D37 -0.84352 0.04360 0.00000 0.02450 0.02463 -0.81889 D38 1.82396 0.01888 0.00000 -0.00452 -0.00413 1.81984 D39 -2.49337 0.01353 0.00000 -0.00070 -0.00024 -2.49361 D40 0.22176 -0.02584 0.00000 -0.01709 -0.01724 0.20452 D41 2.85886 -0.01877 0.00000 -0.01475 -0.01455 2.84431 D42 2.05610 0.01309 0.00000 0.02241 0.02226 2.07836 D43 -1.58999 0.02016 0.00000 0.02475 0.02495 -1.56504 D44 -2.35717 0.00027 0.00000 0.00858 0.00849 -2.34868 D45 0.27992 0.00734 0.00000 0.01092 0.01118 0.29110 D46 0.31363 0.00039 0.00000 -0.00007 0.00001 0.31365 D47 -2.24903 0.03907 0.00000 0.03166 0.03229 -2.21673 Item Value Threshold Converged? Maximum Force 0.964572 0.000450 NO RMS Force 0.109174 0.000300 NO Maximum Displacement 0.136581 0.001800 NO RMS Displacement 0.039226 0.001200 NO Predicted change in Energy=-1.397290D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.914497 1.469196 0.174965 2 6 0 -3.764397 2.208502 0.215466 3 6 0 -2.372769 1.444068 -0.065116 4 6 0 -2.446326 0.147568 -0.092509 5 6 0 -3.675858 -0.592880 -0.138594 6 6 0 -4.873912 0.057557 -0.003446 7 1 0 -1.190332 2.558393 1.420261 8 1 0 -5.891636 1.958663 0.279165 9 1 0 -3.792667 3.294240 0.351331 10 6 0 -1.307823 2.123744 0.449853 11 6 0 -1.276591 -0.563949 -0.048308 12 1 0 -3.635609 -1.680778 -0.282451 13 1 0 -5.818858 -0.500649 -0.033750 14 1 0 -1.391048 -1.125146 -0.968339 15 8 0 -0.054166 1.488892 -0.163943 16 16 0 0.147501 0.479859 -0.236646 17 8 0 1.483770 -0.315526 0.266343 18 1 0 -0.334290 -1.520659 0.982609 19 1 0 -0.964987 3.217897 -0.949087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367825 0.000000 3 C 2.553165 1.612363 0.000000 4 C 2.812492 2.465686 1.298873 0.000000 5 C 2.425842 2.825056 2.419214 1.436014 0.000000 6 C 1.423448 2.430126 2.860408 2.430886 1.369915 7 H 4.075110 2.863523 2.201413 3.110960 4.305623 8 H 1.097832 2.142808 3.572921 3.910034 3.405080 9 H 2.149510 1.094570 2.369109 3.451256 3.919614 10 C 3.675881 2.469186 1.364281 2.344273 3.651562 11 C 4.173475 3.734333 2.287798 1.369851 2.401139 12 H 3.430324 3.923138 3.377375 2.189366 1.098106 13 H 2.177549 3.409167 3.957074 3.434765 2.147545 14 H 4.522439 4.259976 2.894901 1.870961 2.488401 15 O 4.872173 3.798369 2.321141 2.743480 4.177448 16 S 5.174170 4.300646 2.703864 2.618994 3.972210 17 O 6.643147 5.823793 4.251932 3.973523 5.182920 18 H 5.528999 5.124528 3.747363 2.898199 3.644715 19 H 4.463192 3.195584 2.430993 3.514970 4.746340 6 7 8 9 10 6 C 0.000000 7 H 4.674386 0.000000 8 H 2.174819 4.874837 0.000000 9 H 3.430900 2.907960 2.488904 0.000000 10 C 4.146276 1.069774 4.589960 2.748494 0.000000 11 C 3.650890 3.451544 5.269673 4.623416 2.733648 12 H 2.152451 5.181620 4.318634 5.017684 4.519873 13 H 1.097923 5.735428 2.480207 4.319134 5.241255 14 H 3.802650 4.394788 5.596556 5.200027 3.545911 15 O 5.030351 2.223603 5.873082 4.183441 1.533440 16 S 5.044533 2.975809 6.238918 4.877641 2.300349 17 O 6.374331 4.091670 7.718077 6.393624 3.711698 18 H 4.906245 4.190825 6.594286 5.961723 3.809628 19 H 5.114849 2.469724 5.231266 3.113309 1.808796 11 12 13 14 15 11 C 0.000000 12 H 2.620515 0.000000 13 H 4.542731 2.494220 0.000000 14 H 1.083744 2.411892 4.568255 0.000000 15 O 2.392039 4.784098 6.099746 3.044257 0.000000 16 S 1.775681 4.356877 6.049794 2.340630 1.031554 17 O 2.789321 5.326643 7.311136 3.231796 2.409630 18 H 1.692931 3.539029 5.670441 2.253745 3.232715 19 H 3.900111 5.619044 6.182677 4.363935 2.106064 16 17 18 19 16 S 0.000000 17 O 1.634396 0.000000 18 H 2.391814 2.295806 0.000000 19 H 3.040075 4.467523 5.155885 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.197818 0.441218 0.082840 2 6 0 -2.134861 1.302045 0.076102 3 6 0 -0.664702 0.674575 -0.135147 4 6 0 -0.597687 -0.620666 -0.064918 5 6 0 -1.739392 -1.491670 -0.064271 6 6 0 -3.002544 -0.966995 0.012077 7 1 0 0.367126 2.018158 1.270675 8 1 0 -4.223535 0.828022 0.142205 9 1 0 -2.282104 2.385366 0.129198 10 6 0 0.312525 1.502337 0.335067 11 6 0 0.641058 -1.195624 0.041968 12 1 0 -1.579883 -2.576426 -0.125081 13 1 0 -3.881242 -1.625251 0.016852 14 1 0 0.602311 -1.832815 -0.833810 15 8 0 1.636844 0.963543 -0.219296 16 16 0 1.947187 -0.020206 -0.213886 17 8 0 3.353252 -0.626078 0.358083 18 1 0 1.664528 -1.964942 1.149522 19 1 0 0.557562 2.520136 -1.139987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7958749 0.6859590 0.5645308 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 344.2224716220 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001031 0.000507 -0.000414 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.594787635792 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0171 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 0.008331379 0.016688391 0.001099688 2 6 0.041799746 -0.032649788 -0.031241958 3 6 -0.156132686 0.119047458 0.047721754 4 6 -0.071243232 -0.069645960 0.023150071 5 6 -0.024721185 -0.003914759 -0.006690495 6 6 0.001159773 -0.013418392 -0.004147800 7 1 0.001318882 0.002441267 -0.005427940 8 1 0.003616564 -0.002570575 0.001805399 9 1 0.009001494 -0.010645444 -0.000559673 10 6 0.067971186 0.161315288 -0.069005105 11 6 0.138025162 -0.123200530 0.025303626 12 1 0.000159725 0.005026173 0.002785884 13 1 0.003393539 0.002694644 0.001106626 14 1 0.016239331 -0.033683465 -0.006640177 15 8 -0.194329879 0.821724610 0.073381995 16 16 0.341536340 -0.861640841 -0.053012510 17 8 -0.093417156 0.013757120 -0.024458275 18 1 -0.067624720 0.055467290 -0.056184723 19 1 -0.025084263 -0.046792488 0.081013613 ------------------------------------------------------------------- Cartesian Forces: Max 0.861640841 RMS 0.174631790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.865604779 RMS 0.094025903 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-01 DEPred=-1.40D-01 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4623D-01 Trust test= 1.01D+00 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07487072 RMS(Int)= 0.00632625 Iteration 2 RMS(Cart)= 0.00706380 RMS(Int)= 0.00103892 Iteration 3 RMS(Cart)= 0.00002199 RMS(Int)= 0.00103876 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00103876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58481 -0.01184 -0.01881 0.00000 -0.01923 2.56559 R2 2.68993 0.00595 0.02805 0.00000 0.02803 2.71795 R3 2.07460 -0.00419 -0.00818 0.00000 -0.00818 2.06643 R4 3.04692 -0.07335 -0.14159 0.00000 -0.14206 2.90487 R5 2.06844 -0.01086 -0.02178 0.00000 -0.02178 2.04666 R6 2.45452 0.18667 0.20737 0.00000 0.20853 2.66305 R7 2.57812 0.10977 0.15939 0.00000 0.15969 2.73781 R8 2.71367 0.01648 0.05403 0.00000 0.05444 2.76811 R9 2.58864 0.15362 0.23421 0.00000 0.23428 2.82292 R10 2.58876 -0.00922 -0.01295 0.00000 -0.01254 2.57622 R11 2.07512 -0.00534 -0.00795 0.00000 -0.00795 2.06717 R12 2.07477 -0.00432 -0.00767 0.00000 -0.00767 2.06710 R13 2.02158 -0.00379 -0.00086 0.00000 -0.00086 2.02072 R14 2.89778 0.03046 0.13996 0.00000 0.14066 3.03844 R15 3.41813 -0.09572 -0.22229 0.00000 -0.22229 3.19583 R16 2.04798 0.02136 0.05194 0.00000 0.05194 2.09992 R17 3.35555 0.01238 0.08257 0.00000 0.08128 3.43684 R18 3.19918 -0.10320 -0.24248 0.00000 -0.24248 2.95670 R19 1.94935 0.86560 0.05547 0.00000 0.05472 2.00408 R20 3.08856 -0.09060 -0.13457 0.00000 -0.13457 2.95399 A1 2.11268 0.01293 0.02344 0.00000 0.02325 2.13593 A2 2.09971 -0.00597 -0.01198 0.00000 -0.01189 2.08782 A3 2.07079 -0.00696 -0.01146 0.00000 -0.01137 2.05943 A4 2.05365 0.02171 0.02058 0.00000 0.01992 2.07357 A5 2.11542 -0.00239 0.01122 0.00000 0.01149 2.12691 A6 2.11084 -0.01933 -0.03102 0.00000 -0.03070 2.08014 A7 2.01311 -0.00552 0.01556 0.00000 0.01404 2.02715 A8 1.95179 -0.02201 0.01457 0.00000 0.01511 1.96690 A9 2.15250 0.03516 -0.00659 0.00000 -0.00688 2.14563 A10 2.16984 -0.04269 -0.04889 0.00000 -0.04867 2.12117 A11 2.05943 0.08409 0.01012 0.00000 0.01060 2.07004 A12 2.05369 -0.04141 0.03922 0.00000 0.03828 2.09197 A13 2.09533 0.00749 -0.01404 0.00000 -0.01292 2.08241 A14 2.07562 -0.00403 0.00979 0.00000 0.00922 2.08485 A15 2.11223 -0.00347 0.00426 0.00000 0.00369 2.11593 A16 2.10385 0.00679 0.00663 0.00000 0.00731 2.11116 A17 2.07501 -0.00415 -0.00395 0.00000 -0.00430 2.07072 A18 2.10432 -0.00264 -0.00268 0.00000 -0.00304 2.10128 A19 2.25306 -0.00874 -0.00112 0.00000 -0.00329 2.24977 A20 1.85545 -0.00989 -0.02620 0.00000 -0.02670 1.82875 A21 1.72883 0.01899 0.02026 0.00000 0.02245 1.75128 A22 2.02808 0.00735 -0.00826 0.00000 -0.00866 2.01943 A23 2.02081 -0.01222 -0.02494 0.00000 -0.02522 1.99560 A24 1.35503 0.01759 0.08081 0.00000 0.08000 1.43502 A25 1.72277 0.02437 0.06790 0.00000 0.06817 1.79094 A26 1.95636 0.01846 -0.01147 0.00000 -0.01406 1.94230 A27 2.47912 -0.03132 -0.04774 0.00000 -0.04702 2.43210 A28 1.87450 -0.00806 0.00926 0.00000 0.00990 1.88440 A29 1.85783 -0.00798 -0.03194 0.00000 -0.03156 1.82628 A30 1.52116 0.00401 0.01812 0.00000 0.01722 1.53838 A31 2.20558 -0.02971 0.10394 0.00000 0.10398 2.30956 A32 1.99406 -0.07706 -0.00181 0.00000 -0.00349 1.99057 A33 1.91452 -0.01659 -0.10115 0.00000 -0.09867 1.81585 A34 2.23214 0.08129 0.08887 0.00000 0.08797 2.32011 D1 0.08484 -0.00404 -0.01103 0.00000 -0.01145 0.07339 D2 3.14030 -0.00508 -0.00269 0.00000 -0.00288 3.13742 D3 -3.05552 -0.00080 -0.00877 0.00000 -0.00930 -3.06481 D4 -0.00006 -0.00184 -0.00043 0.00000 -0.00072 -0.00078 D5 0.00030 0.00346 0.00070 0.00000 0.00026 0.00055 D6 -3.13831 0.00436 0.00635 0.00000 0.00574 -3.13257 D7 3.14067 0.00027 -0.00153 0.00000 -0.00186 3.13881 D8 0.00207 0.00117 0.00412 0.00000 0.00362 0.00568 D9 -0.18697 0.00647 0.02045 0.00000 0.02041 -0.16656 D10 -2.76364 -0.01730 -0.01172 0.00000 -0.01254 -2.77618 D11 3.04052 0.00664 0.00980 0.00000 0.00996 3.05048 D12 0.46385 -0.01714 -0.02237 0.00000 -0.02299 0.44086 D13 0.20810 -0.00559 -0.01709 0.00000 -0.01667 0.19143 D14 -2.91018 -0.00484 -0.03730 0.00000 -0.03586 -2.94604 D15 2.71269 -0.00147 0.02835 0.00000 0.02887 2.74156 D16 -0.40559 -0.00072 0.00815 0.00000 0.00968 -0.39590 D17 0.82261 0.01415 0.01592 0.00000 0.01638 0.83899 D18 -2.90992 -0.00387 -0.05594 0.00000 -0.05379 -2.96371 D19 -1.51936 0.01857 0.03182 0.00000 0.03215 -1.48721 D20 -1.70140 0.00579 -0.02881 0.00000 -0.02778 -1.72917 D21 0.84926 -0.01223 -0.10067 0.00000 -0.09795 0.75131 D22 2.23982 0.01021 -0.01291 0.00000 -0.01201 2.22781 D23 -0.12938 0.00020 0.00508 0.00000 0.00475 -0.12463 D24 3.01282 0.00375 0.00574 0.00000 0.00540 3.01823 D25 2.98897 0.00100 0.02474 0.00000 0.02381 3.01278 D26 -0.15201 0.00455 0.02540 0.00000 0.02447 -0.12755 D27 -2.13905 -0.01035 0.00370 0.00000 0.00423 -2.13482 D28 -0.16905 -0.00092 0.04433 0.00000 0.04559 -0.12347 D29 1.84985 0.00333 0.00859 0.00000 0.00937 1.85923 D30 1.02429 -0.00949 -0.01348 0.00000 -0.01346 1.01083 D31 2.99428 -0.00007 0.02716 0.00000 0.02790 3.02219 D32 -1.27000 0.00419 -0.00858 0.00000 -0.00831 -1.27831 D33 0.00690 0.00627 0.01344 0.00000 0.01273 0.01963 D34 -3.13773 0.00534 0.00770 0.00000 0.00715 -3.13058 D35 -3.13532 0.00264 0.01277 0.00000 0.01206 -3.12325 D36 0.00324 0.00172 0.00703 0.00000 0.00649 0.00973 D37 -0.81889 0.04148 0.04926 0.00000 0.05016 -0.76873 D38 1.81984 0.02081 -0.00826 0.00000 -0.00592 1.81391 D39 -2.49361 0.01472 -0.00048 0.00000 0.00217 -2.49144 D40 0.20452 -0.02473 -0.03448 0.00000 -0.03544 0.16908 D41 2.84431 -0.01635 -0.02910 0.00000 -0.02756 2.81675 D42 2.07836 0.00800 0.04452 0.00000 0.04347 2.12183 D43 -1.56504 0.01638 0.04991 0.00000 0.05134 -1.51369 D44 -2.34868 0.00056 0.01697 0.00000 0.01627 -2.33241 D45 0.29110 0.00894 0.02236 0.00000 0.02415 0.31525 D46 0.31365 -0.00029 0.00003 0.00000 0.00056 0.31421 D47 -2.21673 0.03750 0.06459 0.00000 0.06856 -2.14817 Item Value Threshold Converged? Maximum Force 0.865605 0.000450 NO RMS Force 0.094026 0.000300 NO Maximum Displacement 0.283180 0.001800 NO RMS Displacement 0.078030 0.001200 NO Predicted change in Energy=-1.570243D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.916613 1.477197 0.173785 2 6 0 -3.774713 2.211260 0.194603 3 6 0 -2.434138 1.502999 -0.058724 4 6 0 -2.472091 0.094642 -0.090339 5 6 0 -3.740567 -0.636868 -0.129918 6 6 0 -4.910763 0.048144 0.011246 7 1 0 -1.173855 2.699709 1.413619 8 1 0 -5.882978 1.977754 0.280256 9 1 0 -3.789078 3.287642 0.313707 10 6 0 -1.302355 2.249201 0.452381 11 6 0 -1.180668 -0.656073 -0.077450 12 1 0 -3.731750 -1.721621 -0.270823 13 1 0 -5.867634 -0.481632 -0.005239 14 1 0 -1.241195 -1.259058 -1.008890 15 8 0 -0.012242 1.496814 -0.143258 16 16 0 0.239239 0.470164 -0.229461 17 8 0 1.450633 -0.375812 0.280834 18 1 0 -0.322162 -1.524535 0.900695 19 1 0 -1.011564 3.289064 -0.849217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357652 0.000000 3 C 2.493474 1.537189 0.000000 4 C 2.820799 2.501616 1.409223 0.000000 5 C 2.438154 2.866760 2.508159 1.464823 0.000000 6 C 1.438279 2.450163 2.873181 2.441229 1.363278 7 H 4.127949 2.913596 2.277766 3.276229 4.483666 8 H 1.093505 2.122885 3.497828 3.913770 3.405057 9 H 2.137434 1.083047 2.271457 3.477492 3.949802 10 C 3.706275 2.486050 1.448785 2.510967 3.822741 11 C 4.309437 3.876168 2.496623 1.493825 2.560509 12 H 3.440060 3.960557 3.482378 2.217684 1.093901 13 H 2.184834 3.416419 3.966172 3.445148 2.136365 14 H 4.732284 4.462086 3.155136 2.047277 2.721502 15 O 4.914648 3.844577 2.423379 2.831916 4.295718 16 S 5.268732 4.395799 2.871035 2.740745 4.132104 17 O 6.632265 5.831348 4.328588 3.968232 5.213965 18 H 5.536043 5.135643 3.814038 2.868114 3.679077 19 H 4.424794 3.144235 2.416324 3.593517 4.835059 6 7 8 9 10 6 C 0.000000 7 H 4.791860 0.000000 8 H 2.177375 4.897098 0.000000 9 H 3.441512 2.897388 2.470089 0.000000 10 C 4.249690 1.069321 4.591886 2.698403 0.000000 11 C 3.797025 3.672139 5.401548 4.744438 2.955697 12 H 2.145158 5.378505 4.314724 5.043577 4.710882 13 H 1.093863 5.845139 2.475949 4.316196 5.339349 14 H 4.026808 4.641650 5.803877 5.377122 3.800913 15 O 5.110580 2.284769 5.905609 4.204803 1.607876 16 S 5.172867 3.109247 6.325676 4.945761 2.450795 17 O 6.381205 4.198806 7.702021 6.393477 3.807764 18 H 4.931500 4.339666 6.601034 5.959958 3.924646 19 H 5.142733 2.343950 5.169711 3.011142 1.691163 11 12 13 14 15 11 C 0.000000 12 H 2.771426 0.000000 13 H 4.690767 2.483970 0.000000 14 H 1.111231 2.638479 4.797462 0.000000 15 O 2.450403 4.920298 6.182145 3.139184 0.000000 16 S 1.818695 4.535899 6.184666 2.406118 1.060512 17 O 2.670330 5.382622 7.324621 3.112789 2.413832 18 H 1.564617 3.610621 5.714948 2.135794 3.211610 19 H 4.023472 5.730699 6.205792 4.556714 2.170065 16 17 18 19 16 S 0.000000 17 O 1.563187 0.000000 18 H 2.360348 2.201498 0.000000 19 H 3.145601 4.557494 5.167998 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.213698 0.440822 0.078353 2 6 0 -2.161430 1.298216 0.049606 3 6 0 -0.746345 0.728075 -0.138604 4 6 0 -0.626202 -0.673845 -0.060536 5 6 0 -1.804231 -1.544404 -0.051551 6 6 0 -3.045686 -0.986716 0.027810 7 1 0 0.349344 2.168518 1.244440 8 1 0 -4.231475 0.836064 0.138897 9 1 0 -2.297822 2.372080 0.084296 10 6 0 0.286910 1.633980 0.320417 11 6 0 0.740661 -1.271151 0.019631 12 1 0 -1.672078 -2.628858 -0.107359 13 1 0 -3.936999 -1.620562 0.046199 14 1 0 0.762339 -1.946803 -0.862332 15 8 0 1.662093 0.988174 -0.205955 16 16 0 2.028020 -0.007198 -0.210114 17 8 0 3.318295 -0.669718 0.372818 18 1 0 1.675558 -1.959781 1.068336 19 1 0 0.479837 2.597006 -1.056315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5956922 0.6677347 0.5432017 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7677895703 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002077 0.001076 -0.001069 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.418999561535 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 1.0121 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 -0.009425721 -0.008877519 -0.001486542 2 6 0.054340199 -0.028205306 -0.027655628 3 6 -0.071041247 0.002264434 0.064523661 4 6 0.007033210 -0.006655029 0.019824836 5 6 0.027424760 0.013279483 -0.004927744 6 6 -0.004568778 0.009881261 -0.001436130 7 1 -0.000052856 -0.003922153 -0.007503507 8 1 0.000433692 -0.002340871 0.001681889 9 1 0.004634860 -0.001907568 0.000838089 10 6 0.039156431 0.085989524 -0.122723993 11 6 0.043867764 -0.051179300 0.017936469 12 1 0.003021302 0.004459529 0.002626831 13 1 0.001370027 0.002374565 0.001069836 14 1 0.006936067 -0.009563001 0.012129207 15 8 -0.225186350 0.699204926 0.079649252 16 16 0.281130868 -0.713479331 -0.045195922 17 8 -0.062534730 0.011279485 -0.020746028 18 1 -0.072864225 0.053648571 -0.056881029 19 1 -0.023675273 -0.056251702 0.088276454 ------------------------------------------------------------------- Cartesian Forces: Max 0.713479331 RMS 0.145591879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.705738899 RMS 0.074959100 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68201. Iteration 1 RMS(Cart)= 0.10172648 RMS(Int)= 0.03743405 Iteration 2 RMS(Cart)= 0.04244702 RMS(Int)= 0.00343547 Iteration 3 RMS(Cart)= 0.00126475 RMS(Int)= 0.00319373 Iteration 4 RMS(Cart)= 0.00000375 RMS(Int)= 0.00319373 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00319373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56559 0.00034 -0.03234 0.00000 -0.03348 2.53211 R2 2.71795 -0.02282 0.04714 0.00000 0.04702 2.76497 R3 2.06643 -0.00129 -0.01375 0.00000 -0.01375 2.05267 R4 2.90487 -0.05743 -0.23894 0.00000 -0.24019 2.66468 R5 2.04666 -0.00187 -0.03663 0.00000 -0.03663 2.01004 R6 2.66305 0.03626 0.35075 0.00000 0.35363 3.01667 R7 2.73781 0.01575 0.26860 0.00000 0.26935 3.00716 R8 2.76811 -0.02617 0.09157 0.00000 0.09268 2.86080 R9 2.82292 0.00817 0.39406 0.00000 0.39418 3.21710 R10 2.57622 -0.00180 -0.02110 0.00000 -0.02005 2.55617 R11 2.06717 -0.00474 -0.01337 0.00000 -0.01337 2.05381 R12 2.06710 -0.00236 -0.01290 0.00000 -0.01290 2.05420 R13 2.02072 -0.00840 -0.00144 0.00000 -0.00144 2.01928 R14 3.03844 -0.03098 0.23660 0.00000 0.23773 3.27617 R15 3.19583 -0.10660 -0.37390 0.00000 -0.37390 2.82193 R16 2.09992 -0.00536 0.08737 0.00000 0.08737 2.18729 R17 3.43684 -0.01042 0.13672 0.00000 0.13373 3.57056 R18 2.95670 -0.10532 -0.40785 0.00000 -0.40785 2.54885 R19 2.00408 0.70574 0.09204 0.00000 0.09029 2.09437 R20 2.95399 -0.06134 -0.22634 0.00000 -0.22634 2.72765 A1 2.13593 -0.00766 0.03911 0.00000 0.03851 2.17444 A2 2.08782 0.00562 -0.01999 0.00000 -0.01969 2.06814 A3 2.05943 0.00202 -0.01912 0.00000 -0.01883 2.04059 A4 2.07357 0.01744 0.03351 0.00000 0.03167 2.10524 A5 2.12691 -0.00461 0.01933 0.00000 0.02009 2.14700 A6 2.08014 -0.01290 -0.05164 0.00000 -0.05077 2.02937 A7 2.02715 -0.00049 0.02361 0.00000 0.01934 2.04649 A8 1.96690 -0.02960 0.02541 0.00000 0.02697 1.99387 A9 2.14563 0.03615 -0.01157 0.00000 -0.01274 2.13288 A10 2.12117 -0.01885 -0.08186 0.00000 -0.08100 2.04017 A11 2.07004 0.08479 0.01783 0.00000 0.01849 2.08853 A12 2.09197 -0.06595 0.06439 0.00000 0.06222 2.15419 A13 2.08241 0.01517 -0.02173 0.00000 -0.01869 2.06372 A14 2.08485 -0.01066 0.01551 0.00000 0.01400 2.09884 A15 2.11593 -0.00452 0.00621 0.00000 0.00469 2.12061 A16 2.11116 -0.00524 0.01230 0.00000 0.01409 2.12525 A17 2.07072 0.00102 -0.00723 0.00000 -0.00812 2.06259 A18 2.10128 0.00421 -0.00511 0.00000 -0.00606 2.09522 A19 2.24977 -0.01182 -0.00554 0.00000 -0.01202 2.23775 A20 1.82875 -0.00454 -0.04490 0.00000 -0.04696 1.78179 A21 1.75128 0.01799 0.03776 0.00000 0.04389 1.79517 A22 2.01943 0.00817 -0.01456 0.00000 -0.01518 2.00424 A23 1.99560 -0.00850 -0.04241 0.00000 -0.04299 1.95261 A24 1.43502 0.00762 0.13455 0.00000 0.13185 1.56687 A25 1.79094 0.01291 0.11467 0.00000 0.11550 1.90644 A26 1.94230 0.02060 -0.02365 0.00000 -0.03196 1.91034 A27 2.43210 -0.03204 -0.07909 0.00000 -0.07673 2.35537 A28 1.88440 -0.00687 0.01665 0.00000 0.01880 1.90320 A29 1.82628 0.00005 -0.05308 0.00000 -0.05185 1.77443 A30 1.53838 0.00664 0.02896 0.00000 0.02603 1.56441 A31 2.30956 -0.04539 0.17490 0.00000 0.17355 2.48311 A32 1.99057 -0.07942 -0.00587 0.00000 -0.00831 1.98226 A33 1.81585 0.00230 -0.16596 0.00000 -0.15693 1.65892 A34 2.32011 0.06607 0.14797 0.00000 0.14266 2.46277 D1 0.07339 -0.00411 -0.01926 0.00000 -0.02041 0.05298 D2 3.13742 -0.00556 -0.00484 0.00000 -0.00543 3.13199 D3 -3.06481 -0.00146 -0.01564 0.00000 -0.01701 -3.08182 D4 -0.00078 -0.00290 -0.00121 0.00000 -0.00203 -0.00281 D5 0.00055 0.00220 0.00043 0.00000 -0.00063 -0.00007 D6 -3.13257 0.00213 0.00965 0.00000 0.00806 -3.12451 D7 3.13881 -0.00041 -0.00314 0.00000 -0.00398 3.13483 D8 0.00568 -0.00047 0.00608 0.00000 0.00470 0.01039 D9 -0.16656 0.00384 0.03432 0.00000 0.03388 -0.13268 D10 -2.77618 -0.01790 -0.02110 0.00000 -0.02341 -2.79959 D11 3.05048 0.00492 0.01675 0.00000 0.01695 3.06743 D12 0.44086 -0.01682 -0.03867 0.00000 -0.04034 0.40052 D13 0.19143 -0.00267 -0.02805 0.00000 -0.02656 0.16487 D14 -2.94604 -0.00099 -0.06032 0.00000 -0.05612 -3.00216 D15 2.74156 -0.00190 0.04856 0.00000 0.04989 2.79145 D16 -0.39590 -0.00022 0.01629 0.00000 0.02032 -0.37558 D17 0.83899 0.01586 0.02755 0.00000 0.02864 0.86763 D18 -2.96371 0.00695 -0.09047 0.00000 -0.08398 -3.04770 D19 -1.48721 0.01866 0.05407 0.00000 0.05509 -1.43212 D20 -1.72917 0.00728 -0.04672 0.00000 -0.04391 -1.77308 D21 0.75131 -0.00163 -0.16474 0.00000 -0.15654 0.59478 D22 2.22781 0.01008 -0.02020 0.00000 -0.01746 2.21035 D23 -0.12463 -0.00118 0.00799 0.00000 0.00679 -0.11784 D24 3.01823 0.00235 0.00909 0.00000 0.00800 3.02623 D25 3.01278 -0.00253 0.04006 0.00000 0.03746 3.05024 D26 -0.12755 0.00100 0.04116 0.00000 0.03866 -0.08888 D27 -2.13482 -0.01171 0.00711 0.00000 0.00875 -2.12607 D28 -0.12347 -0.00386 0.07668 0.00000 0.08000 -0.04347 D29 1.85923 0.00783 0.01577 0.00000 0.01829 1.87752 D30 1.01083 -0.01017 -0.02264 0.00000 -0.02249 0.98834 D31 3.02219 -0.00231 0.04693 0.00000 0.04876 3.07094 D32 -1.27831 0.00938 -0.01398 0.00000 -0.01295 -1.29126 D33 0.01963 0.00331 0.02141 0.00000 0.01948 0.03911 D34 -3.13058 0.00336 0.01203 0.00000 0.01062 -3.11995 D35 -3.12325 -0.00029 0.02029 0.00000 0.01826 -3.10499 D36 0.00973 -0.00024 0.01091 0.00000 0.00941 0.01913 D37 -0.76873 0.03500 0.08436 0.00000 0.08776 -0.68097 D38 1.81391 0.01941 -0.00996 0.00000 -0.00307 1.81084 D39 -2.49144 0.01399 0.00365 0.00000 0.01098 -2.48046 D40 0.16908 -0.02197 -0.05961 0.00000 -0.06283 0.10626 D41 2.81675 -0.01129 -0.04636 0.00000 -0.04005 2.77670 D42 2.12183 -0.00001 0.07311 0.00000 0.06903 2.19086 D43 -1.51369 0.01067 0.08636 0.00000 0.09181 -1.42189 D44 -2.33241 0.00185 0.02737 0.00000 0.02423 -2.30818 D45 0.31525 0.01254 0.04062 0.00000 0.04701 0.36227 D46 0.31421 -0.00117 0.00095 0.00000 0.00287 0.31708 D47 -2.14817 0.03197 0.11532 0.00000 0.12764 -2.02053 Item Value Threshold Converged? Maximum Force 0.705739 0.000450 NO RMS Force 0.074959 0.000300 NO Maximum Displacement 0.502915 0.001800 NO RMS Displacement 0.129817 0.001200 NO Predicted change in Energy=-2.741643D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.918644 1.491502 0.171803 2 6 0 -3.791631 2.216205 0.163464 3 6 0 -2.541743 1.598037 -0.046295 4 6 0 -2.512437 0.002390 -0.083691 5 6 0 -3.849737 -0.706577 -0.111781 6 6 0 -4.970897 0.035564 0.036341 7 1 0 -1.154960 2.933484 1.392900 8 1 0 -5.867165 2.009655 0.280039 9 1 0 -3.783311 3.275850 0.255477 10 6 0 -1.296708 2.457827 0.446603 11 6 0 -1.018123 -0.812043 -0.127843 12 1 0 -3.895549 -1.784150 -0.245692 13 1 0 -5.945562 -0.445740 0.040967 14 1 0 -0.975064 -1.478720 -1.073049 15 8 0 0.043128 1.500115 -0.094925 16 16 0 0.385159 0.451156 -0.199857 17 8 0 1.396852 -0.454846 0.289098 18 1 0 -0.304239 -1.541966 0.753532 19 1 0 -1.073864 3.401250 -0.689287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339934 0.000000 3 C 2.389262 1.410088 0.000000 4 C 2.841226 2.568735 1.596354 0.000000 5 C 2.460596 2.936288 2.650732 1.513868 0.000000 6 C 1.463160 2.482343 2.889453 2.461613 1.352669 7 H 4.211378 2.996337 2.403720 3.551672 4.772413 8 H 1.086228 2.089042 3.366653 3.926273 3.406091 9 H 2.116572 1.063665 2.108936 3.527846 3.999876 10 C 3.758686 2.522536 1.591321 2.790767 4.104047 11 C 4.539842 4.116732 2.852464 1.702416 2.833623 12 H 3.457011 4.022567 3.648525 2.265164 1.086828 13 H 2.196494 3.426423 3.971224 3.464493 2.117510 14 H 5.091532 4.807752 3.602102 2.352877 3.127936 15 O 4.968944 3.909594 2.587183 2.962131 4.474838 16 S 5.417636 4.548953 3.147328 2.934441 4.391178 17 O 6.609653 5.837007 4.454138 3.953552 5.267900 18 H 5.552753 5.160806 3.937736 2.821721 3.743954 19 H 4.378463 3.085088 2.412403 3.740119 4.991315 6 7 8 9 10 6 C 0.000000 7 H 4.979917 0.000000 8 H 2.181678 4.929179 0.000000 9 H 3.458010 2.884298 2.438504 0.000000 10 C 4.419881 1.068559 4.595398 2.624668 0.000000 11 C 4.045963 4.044793 5.625083 4.950158 3.331613 12 H 2.132434 5.696655 4.307740 5.085997 5.022710 13 H 1.087035 6.016373 2.468251 4.309475 5.496097 14 H 4.414803 5.057747 6.158917 5.679539 4.231926 15 O 5.225189 2.388218 5.944056 4.232925 1.733674 16 S 5.377346 3.327280 6.461484 5.055924 2.696909 17 O 6.391605 4.383024 7.670710 6.383832 3.970357 18 H 4.978018 4.600235 6.616974 5.963501 4.132498 19 H 5.200120 2.135623 5.084473 2.872178 1.493302 11 12 13 14 15 11 C 0.000000 12 H 3.039484 0.000000 13 H 4.943918 2.464968 0.000000 14 H 1.157465 3.050744 5.197492 0.000000 15 O 2.544290 5.130527 6.298351 3.296498 0.000000 16 S 1.889460 4.829405 6.398472 2.517358 1.108292 17 O 2.476597 5.482933 7.346611 2.920573 2.408717 18 H 1.348792 3.735587 5.790853 1.946896 3.177232 19 H 4.250901 5.920055 6.250283 4.896033 2.283692 16 17 18 19 16 S 0.000000 17 O 1.443413 0.000000 18 H 2.314466 2.071530 0.000000 19 H 3.327363 4.683071 5.206672 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.236819 0.438439 0.068123 2 6 0 -2.204138 1.289969 0.005773 3 6 0 -0.886538 0.811159 -0.145951 4 6 0 -0.666851 -0.767182 -0.051494 5 6 0 -1.909631 -1.631319 -0.027814 6 6 0 -3.113280 -1.019417 0.052915 7 1 0 0.309717 2.415768 1.185242 8 1 0 -4.241807 0.846177 0.128448 9 1 0 -2.323449 2.346912 0.010136 10 6 0 0.239751 1.851236 0.280683 11 6 0 0.914313 -1.397418 -0.020754 12 1 0 -1.824781 -2.713902 -0.072644 13 1 0 -4.023647 -1.612148 0.092266 14 1 0 1.050552 -2.128706 -0.907536 15 8 0 1.692035 1.020291 -0.173222 16 16 0 2.158083 0.014884 -0.189562 17 8 0 3.263073 -0.720511 0.377565 18 1 0 1.696825 -1.962415 0.921421 19 1 0 0.365563 2.719130 -0.927987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3129956 0.6390233 0.5100349 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 333.5038817540 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003553 0.001825 -0.002545 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.335000520948 A.U. after 19 cycles NFock= 18 Conv=0.59D-08 -V/T= 1.0098 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 -0.049703204 -0.057425885 -0.004111963 2 6 0.052606093 -0.002613493 -0.017139263 3 6 0.054385147 -0.084948831 0.063195081 4 6 0.024915468 0.028570488 0.008582136 5 6 0.098557836 0.029846839 -0.004137025 6 6 -0.013906260 0.052249103 0.002943747 7 1 -0.002226721 -0.013022306 -0.006756738 8 1 -0.004974759 -0.001909194 0.001501741 9 1 -0.003740439 0.015692147 0.003124208 10 6 0.009241162 0.006699248 -0.152218738 11 6 -0.026543540 0.001392655 0.002798657 12 1 0.006504863 0.002669746 0.002290857 13 1 -0.002133383 0.002057402 0.001203816 14 1 -0.007879316 0.020201626 0.031329501 15 8 -0.233792155 0.541414592 0.072049585 16 16 0.173344990 -0.498189643 -0.047935440 17 8 0.013966737 -0.016349118 -0.000167129 18 1 -0.070178600 0.037892950 -0.042821724 19 1 -0.018443918 -0.064228325 0.086268690 ------------------------------------------------------------------- Cartesian Forces: Max 0.541414592 RMS 0.112251386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.512592965 RMS 0.059262717 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01221 0.01586 0.01879 0.02030 0.02138 Eigenvalues --- 0.02158 0.02275 0.02697 0.02994 0.03160 Eigenvalues --- 0.03820 0.04965 0.05912 0.06231 0.06536 Eigenvalues --- 0.06677 0.06956 0.08565 0.09912 0.11008 Eigenvalues --- 0.11563 0.13057 0.15983 0.15998 0.15999 Eigenvalues --- 0.16006 0.19154 0.21185 0.21701 0.21986 Eigenvalues --- 0.22277 0.22533 0.23192 0.23947 0.27990 Eigenvalues --- 0.31680 0.33644 0.33677 0.33685 0.33751 Eigenvalues --- 0.36502 0.37301 0.37500 0.40118 0.42737 Eigenvalues --- 0.44082 0.48481 0.51113 0.59721 0.73440 Eigenvalues --- 11.92448 RFO step: Lambda=-1.73784867D-01 EMin= 1.22084719D-02 Quartic linear search produced a step of -0.08738. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.06582845 RMS(Int)= 0.01233005 Iteration 2 RMS(Cart)= 0.01199458 RMS(Int)= 0.00030229 Iteration 3 RMS(Cart)= 0.00004097 RMS(Int)= 0.00030003 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00030003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53211 0.03666 0.00293 0.03937 0.04228 2.57439 R2 2.76497 -0.06028 -0.00411 -0.04963 -0.05371 2.71126 R3 2.05267 0.00358 0.00120 0.00374 0.00494 2.05761 R4 2.66468 -0.00054 0.02099 -0.03050 -0.00955 2.65513 R5 2.01004 0.01587 0.00320 0.01736 0.02056 2.03060 R6 3.01667 -0.07838 -0.03090 -0.08061 -0.11151 2.90516 R7 3.00716 -0.07082 -0.02354 -0.06524 -0.08860 2.91856 R8 2.86080 -0.08187 -0.00810 -0.09565 -0.10373 2.75706 R9 3.21710 -0.09557 -0.03444 -0.09619 -0.13067 3.08643 R10 2.55617 0.01923 0.00175 0.02045 0.02225 2.57842 R11 2.05381 -0.00320 0.00117 -0.00490 -0.00373 2.05008 R12 2.05420 0.00101 0.00113 0.00053 0.00166 2.05586 R13 2.01928 -0.01208 0.00013 -0.01515 -0.01503 2.00426 R14 3.27617 -0.08459 -0.02077 -0.07424 -0.09508 3.18109 R15 2.82193 -0.10895 0.03267 -0.34698 -0.31431 2.50762 R16 2.18729 -0.03751 -0.00763 -0.04222 -0.04985 2.13744 R17 3.57056 -0.01810 -0.01168 -0.00265 -0.01439 3.55618 R18 2.54885 -0.08563 0.03564 -0.27371 -0.23807 2.31078 R19 2.09437 0.51259 -0.00789 0.02297 0.01505 2.10942 R20 2.72765 0.01999 0.01978 0.00438 0.02415 2.75181 A1 2.17444 -0.02687 -0.00336 -0.02935 -0.03268 2.14176 A2 2.06814 0.01754 0.00172 0.02249 0.02420 2.09233 A3 2.04059 0.00932 0.00165 0.00685 0.00849 2.04908 A4 2.10524 0.00769 -0.00277 0.00615 0.00334 2.10858 A5 2.14700 -0.00823 -0.00176 -0.00809 -0.00982 2.13718 A6 2.02937 0.00045 0.00444 0.00209 0.00654 2.03591 A7 2.04649 -0.00147 -0.00169 0.00453 0.00269 2.04918 A8 1.99387 -0.02691 -0.00236 0.00695 0.00430 1.99817 A9 2.13288 0.03259 0.00111 0.00460 0.00595 2.13883 A10 2.04017 0.00557 0.00708 0.01226 0.01936 2.05953 A11 2.08853 0.07125 -0.00162 0.02432 0.02267 2.11119 A12 2.15419 -0.07679 -0.00544 -0.03681 -0.04222 2.11197 A13 2.06372 0.02516 0.00163 0.01728 0.01898 2.08271 A14 2.09884 -0.01903 -0.00122 -0.02119 -0.02245 2.07640 A15 2.12061 -0.00614 -0.00041 0.00390 0.00346 2.12407 A16 2.12525 -0.01003 -0.00123 -0.00983 -0.01098 2.11427 A17 2.06259 0.00204 0.00071 -0.00090 -0.00023 2.06236 A18 2.09522 0.00800 0.00053 0.01075 0.01124 2.10645 A19 2.23775 -0.01303 0.00105 -0.02064 -0.01929 2.21846 A20 1.78179 0.00124 0.00410 0.01244 0.01675 1.79855 A21 1.79517 0.01260 -0.00384 0.01674 0.01245 1.80762 A22 2.00424 0.00630 0.00133 -0.01343 -0.01218 1.99206 A23 1.95261 -0.00094 0.00376 -0.00292 0.00094 1.95355 A24 1.56687 -0.00202 -0.01152 0.02541 0.01381 1.58068 A25 1.90644 -0.00107 -0.01009 0.00601 -0.00470 1.90174 A26 1.91034 0.02043 0.00279 0.00356 0.00700 1.91734 A27 2.35537 -0.03234 0.00670 -0.06705 -0.06106 2.29431 A28 1.90320 -0.00500 -0.00164 0.01295 0.01132 1.91453 A29 1.77443 0.00973 0.00453 0.01459 0.01783 1.79226 A30 1.56441 0.01227 -0.00227 0.04654 0.04528 1.60969 A31 2.48311 -0.05022 -0.01516 0.01236 -0.00304 2.48007 A32 1.98226 -0.07193 0.00073 -0.03509 -0.03476 1.94750 A33 1.65892 0.03358 0.01371 -0.00074 0.01270 1.67162 A34 2.46277 0.03267 -0.01246 0.03628 0.02444 2.48720 D1 0.05298 -0.00259 0.00178 -0.00641 -0.00453 0.04845 D2 3.13199 -0.00444 0.00047 -0.00349 -0.00300 3.12900 D3 -3.08182 -0.00105 0.00149 -0.00668 -0.00509 -3.08691 D4 -0.00281 -0.00290 0.00018 -0.00377 -0.00355 -0.00636 D5 -0.00007 0.00132 0.00005 -0.00021 -0.00007 -0.00014 D6 -3.12451 0.00005 -0.00070 -0.00119 -0.00180 -3.12632 D7 3.13483 -0.00017 0.00035 0.00011 0.00054 3.13536 D8 0.01039 -0.00144 -0.00041 -0.00086 -0.00120 0.00919 D9 -0.13268 0.00147 -0.00296 0.00939 0.00648 -0.12621 D10 -2.79959 -0.01613 0.00205 -0.02403 -0.02195 -2.82154 D11 3.06743 0.00352 -0.00148 0.00703 0.00559 3.07302 D12 0.40052 -0.01408 0.00352 -0.02639 -0.02284 0.37768 D13 0.16487 -0.00020 0.00232 -0.00649 -0.00424 0.16063 D14 -3.00216 -0.00020 0.00490 -0.01670 -0.01218 -3.01434 D15 2.79145 0.00071 -0.00436 0.03045 0.02607 2.81752 D16 -0.37558 0.00072 -0.00178 0.02024 0.01813 -0.35745 D17 0.86763 0.01432 -0.00250 0.02889 0.02628 0.89391 D18 -3.04770 0.01214 0.00734 -0.00003 0.00697 -3.04072 D19 -1.43212 0.01314 -0.00481 0.03337 0.02862 -1.40351 D20 -1.77308 0.00722 0.00384 -0.00641 -0.00277 -1.77585 D21 0.59478 0.00504 0.01368 -0.03532 -0.02207 0.57270 D22 2.21035 0.00604 0.00153 -0.00192 -0.00043 2.20992 D23 -0.11784 -0.00241 -0.00059 0.00036 -0.00019 -0.11803 D24 3.02623 0.00090 -0.00070 0.00280 0.00216 3.02839 D25 3.05024 -0.00483 -0.00327 0.00998 0.00671 3.05695 D26 -0.08888 -0.00152 -0.00338 0.01242 0.00907 -0.07981 D27 -2.12607 -0.01076 -0.00076 -0.01042 -0.01100 -2.13707 D28 -0.04347 -0.00527 -0.00699 0.01109 0.00419 -0.03928 D29 1.87752 0.01472 -0.00160 0.03992 0.03747 1.91498 D30 0.98834 -0.00930 0.00196 -0.02051 -0.01820 0.97014 D31 3.07094 -0.00381 -0.00426 0.00100 -0.00301 3.06793 D32 -1.29126 0.01618 0.00113 0.02984 0.03027 -1.26099 D33 0.03911 0.00051 -0.00170 0.00219 0.00057 0.03968 D34 -3.11995 0.00174 -0.00093 0.00306 0.00224 -3.11772 D35 -3.10499 -0.00287 -0.00160 -0.00033 -0.00189 -3.10688 D36 0.01913 -0.00164 -0.00082 0.00055 -0.00022 0.01891 D37 -0.68097 0.02118 -0.00767 0.02627 0.01842 -0.66256 D38 1.81084 0.00947 0.00027 -0.00384 -0.00392 1.80692 D39 -2.48046 0.00867 -0.00096 0.00300 0.00151 -2.47895 D40 0.10626 -0.01654 0.00549 -0.02226 -0.01645 0.08980 D41 2.77670 -0.00455 0.00350 -0.00503 -0.00175 2.77495 D42 2.19086 -0.00867 -0.00603 -0.00506 -0.01104 2.17982 D43 -1.42189 0.00331 -0.00802 0.01217 0.00366 -1.41823 D44 -2.30818 0.00562 -0.00212 0.02767 0.02561 -2.28256 D45 0.36227 0.01761 -0.00411 0.04490 0.04031 0.40258 D46 0.31708 0.00010 -0.00025 0.00289 0.00222 0.31930 D47 -2.02053 0.01463 -0.01115 0.01452 0.00271 -2.01782 Item Value Threshold Converged? Maximum Force 0.512593 0.000450 NO RMS Force 0.059263 0.000300 NO Maximum Displacement 0.373287 0.001800 NO RMS Displacement 0.071499 0.001200 NO Predicted change in Energy=-1.056361D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.908832 1.470740 0.170253 2 6 0 -3.759657 2.202293 0.159630 3 6 0 -2.514282 1.583322 -0.040469 4 6 0 -2.485065 0.046631 -0.074432 5 6 0 -3.759911 -0.662250 -0.103816 6 6 0 -4.919715 0.041999 0.039665 7 1 0 -1.160063 2.899296 1.345541 8 1 0 -5.869848 1.971690 0.275491 9 1 0 -3.757145 3.273325 0.246411 10 6 0 -1.300651 2.427753 0.405981 11 6 0 -1.069173 -0.765981 -0.124235 12 1 0 -3.759403 -1.739134 -0.235078 13 1 0 -5.881382 -0.466666 0.043326 14 1 0 -1.056839 -1.426945 -1.042016 15 8 0 0.012157 1.506284 -0.105030 16 16 0 0.364030 0.451204 -0.199988 17 8 0 1.372235 -0.478911 0.288796 18 1 0 -0.501774 -1.455608 0.711071 19 1 0 -1.119178 3.269951 -0.603296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362309 0.000000 3 C 2.406439 1.405035 0.000000 4 C 2.821808 2.515203 1.537344 0.000000 5 C 2.438192 2.876632 2.568696 1.458975 0.000000 6 C 1.434738 2.454994 2.858007 2.437326 1.364441 7 H 4.180352 2.941102 2.342374 3.451036 4.641600 8 H 1.088843 2.125914 3.392710 3.909611 3.396078 9 H 2.140443 1.074545 2.117337 3.483200 3.951128 10 C 3.740376 2.481578 1.544436 2.702476 3.981956 11 C 4.453383 4.016208 2.759453 1.633269 2.692814 12 H 3.433478 3.961141 3.553437 2.199705 1.084855 13 H 2.171521 3.411537 3.942948 3.436904 2.135543 14 H 4.970314 4.681938 3.491267 2.268805 2.961685 15 O 4.928811 3.844613 2.528437 2.892687 4.350981 16 S 5.383271 4.494489 3.097066 2.880414 4.272694 17 O 6.577766 5.791533 4.412056 3.909846 5.150406 18 H 5.317721 4.929313 3.721572 2.609058 3.450930 19 H 4.265796 2.948572 2.260045 3.540499 4.762893 6 7 8 9 10 6 C 0.000000 7 H 4.899432 0.000000 8 H 2.163810 4.918082 0.000000 9 H 3.440317 2.844788 2.481655 0.000000 10 C 4.350130 1.060608 4.593755 2.602848 0.000000 11 C 3.937812 3.950032 5.540858 4.866062 3.245712 12 H 2.143419 5.547067 4.299404 5.035532 4.880509 13 H 1.087914 5.942753 2.449411 4.305945 5.430679 14 H 4.271960 4.942413 6.037516 5.571735 4.124905 15 O 5.146690 2.327818 5.912646 4.177748 1.683360 16 S 5.304983 3.271800 6.434221 5.014751 2.654263 17 O 6.318390 4.352187 7.645482 6.355440 3.950538 18 H 4.712941 4.449841 6.383755 5.759875 3.976403 19 H 5.027638 1.984193 5.002660 2.771440 1.326978 11 12 13 14 15 11 C 0.000000 12 H 2.862979 0.000000 13 H 4.824419 2.489875 0.000000 14 H 1.131083 2.837686 5.037491 0.000000 15 O 2.516511 4.977380 6.216779 3.259529 0.000000 16 S 1.881847 4.669208 6.317188 2.501065 1.116255 17 O 2.492685 5.310020 7.257780 2.927497 2.438424 18 H 1.222810 3.404075 5.510360 1.839086 3.114956 19 H 4.064572 5.674266 6.087611 4.717753 2.153767 16 17 18 19 16 S 0.000000 17 O 1.456194 0.000000 18 H 2.283764 2.155033 0.000000 19 H 3.210592 4.588784 4.943648 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228530 0.402538 0.068889 2 6 0 -2.178277 1.268135 0.008891 3 6 0 -0.863013 0.795090 -0.134046 4 6 0 -0.644044 -0.724138 -0.047878 5 6 0 -1.821136 -1.585971 -0.030368 6 6 0 -3.061085 -1.022270 0.050044 7 1 0 0.295941 2.371236 1.154095 8 1 0 -4.245551 0.786869 0.128349 9 1 0 -2.309222 2.334667 0.011902 10 6 0 0.229849 1.815352 0.253254 11 6 0 0.861841 -1.356075 -0.024745 12 1 0 -1.685750 -2.661323 -0.077247 13 1 0 -3.952646 -1.644614 0.086966 14 1 0 0.970478 -2.078702 -0.888086 15 8 0 1.654367 1.027613 -0.175604 16 16 0 2.135113 0.020236 -0.185655 17 8 0 3.242201 -0.737332 0.380865 18 1 0 1.496265 -1.903931 0.865550 19 1 0 0.322506 2.593806 -0.817397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4051771 0.6571170 0.5253647 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 337.0621019609 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000897 0.000150 -0.001628 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.217761917731 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0063 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 -0.029673334 -0.034197273 -0.003330453 2 6 0.029293398 -0.001244153 -0.015490606 3 6 0.034428787 -0.072561365 0.058625082 4 6 0.034353215 0.019752146 0.005359571 5 6 0.068867225 0.018774126 -0.003456321 6 6 -0.015475620 0.035747595 0.001246263 7 1 -0.000911270 -0.010186640 0.001557547 8 1 -0.001182653 -0.000163281 0.001319211 9 1 -0.004383693 0.009184053 0.002632459 10 6 0.016868130 0.009360659 -0.130984513 11 6 -0.033786760 0.010502780 -0.001208526 12 1 0.002363021 -0.000316402 0.002177096 13 1 -0.000942434 -0.000095032 0.000872461 14 1 -0.004394953 0.012262454 0.018287230 15 8 -0.220761304 0.513102234 0.065415800 16 16 0.187083496 -0.484646993 -0.039440307 17 8 0.002663415 -0.004636603 -0.005244136 18 1 -0.051388213 0.022716606 -0.023903855 19 1 -0.013020453 -0.043354909 0.065565997 ------------------------------------------------------------------- Cartesian Forces: Max 0.513102234 RMS 0.105850932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.494402580 RMS 0.054365351 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.17D-01 DEPred=-1.06D-01 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-01 DXNew= 8.4853D-01 1.4928D+00 Trust test= 1.11D+00 RLast= 4.98D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01207 0.01573 0.01895 0.02034 0.02143 Eigenvalues --- 0.02160 0.02277 0.02682 0.02975 0.03134 Eigenvalues --- 0.03765 0.05545 0.05943 0.06389 0.06550 Eigenvalues --- 0.07116 0.08408 0.08723 0.09671 0.11011 Eigenvalues --- 0.11565 0.13050 0.15858 0.15998 0.15999 Eigenvalues --- 0.16017 0.18884 0.20023 0.21450 0.21884 Eigenvalues --- 0.22011 0.22609 0.23011 0.23632 0.24115 Eigenvalues --- 0.29320 0.33601 0.33667 0.33684 0.33728 Eigenvalues --- 0.34408 0.37374 0.37461 0.38963 0.41115 Eigenvalues --- 0.44527 0.48481 0.50027 0.60377 0.73460 Eigenvalues --- 9.25777 RFO step: Lambda=-5.56195099D-02 EMin= 1.20662329D-02 Quartic linear search produced a step of 1.50916. Iteration 1 RMS(Cart)= 0.11347241 RMS(Int)= 0.02825707 Iteration 2 RMS(Cart)= 0.02893880 RMS(Int)= 0.00560167 Iteration 3 RMS(Cart)= 0.00474780 RMS(Int)= 0.00246305 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00246305 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00246305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57439 0.01797 0.06381 0.00392 0.06757 2.64197 R2 2.71126 -0.04016 -0.08106 -0.02391 -0.10469 2.60657 R3 2.05761 0.00110 0.00746 -0.00648 0.00098 2.05859 R4 2.65513 0.00408 -0.01441 0.02126 0.00643 2.66156 R5 2.03060 0.00936 0.03103 0.00198 0.03301 2.06360 R6 2.90516 -0.05029 -0.16829 -0.05538 -0.22341 2.68175 R7 2.91856 -0.04182 -0.13371 -0.01513 -0.14738 2.77118 R8 2.75706 -0.04966 -0.15655 -0.03581 -0.19218 2.56488 R9 3.08643 -0.07281 -0.19720 -0.09160 -0.28939 2.79704 R10 2.57842 0.01669 0.03357 0.03724 0.07124 2.64966 R11 2.05008 0.00005 -0.00563 0.01023 0.00460 2.05468 R12 2.05586 0.00088 0.00251 0.00104 0.00355 2.05941 R13 2.00426 -0.00327 -0.02268 0.01845 -0.00422 2.00004 R14 3.18109 -0.07103 -0.14349 -0.07607 -0.21929 2.96180 R15 2.50762 -0.07917 -0.47434 0.03067 -0.44367 2.06395 R16 2.13744 -0.02205 -0.07524 -0.00365 -0.07889 2.05855 R17 3.55618 -0.00686 -0.02171 0.07020 0.04730 3.60347 R18 2.31078 -0.05299 -0.35929 0.18467 -0.17461 2.13616 R19 2.10942 0.49440 0.02271 0.05305 0.07557 2.18499 R20 2.75181 0.00305 0.03645 -0.05845 -0.02200 2.72981 A1 2.14176 -0.01817 -0.04932 -0.01555 -0.06447 2.07729 A2 2.09233 0.00974 0.03652 -0.01401 0.02230 2.11463 A3 2.04908 0.00842 0.01281 0.02957 0.04218 2.09125 A4 2.10858 0.00872 0.00505 0.00939 0.01415 2.12273 A5 2.13718 -0.00933 -0.01483 -0.02812 -0.04278 2.09440 A6 2.03591 0.00051 0.00988 0.01855 0.02855 2.06446 A7 2.04918 -0.00221 0.00406 0.00228 0.00331 2.05249 A8 1.99817 -0.02410 0.00648 0.01232 0.01595 2.01412 A9 2.13883 0.03054 0.00898 0.01439 0.02236 2.16119 A10 2.05953 -0.00027 0.02922 0.00053 0.03058 2.09011 A11 2.11119 0.06553 0.03421 0.03062 0.06338 2.17457 A12 2.11197 -0.06520 -0.06372 -0.03092 -0.09406 2.01791 A13 2.08271 0.01973 0.02865 0.01554 0.04505 2.12776 A14 2.07640 -0.01218 -0.03388 0.01236 -0.02196 2.05444 A15 2.12407 -0.00756 0.00521 -0.02792 -0.02314 2.10093 A16 2.11427 -0.00776 -0.01657 -0.01033 -0.02592 2.08835 A17 2.06236 0.00343 -0.00035 0.02114 0.02029 2.08265 A18 2.10645 0.00435 0.01696 -0.01075 0.00571 2.11216 A19 2.21846 -0.01301 -0.02911 -0.06311 -0.09375 2.12471 A20 1.79855 -0.00128 0.02528 0.00988 0.03185 1.83040 A21 1.80762 0.01440 0.01879 0.07159 0.08832 1.89594 A22 1.99206 0.00604 -0.01838 -0.03006 -0.05343 1.93863 A23 1.95355 -0.00198 0.00142 -0.01045 -0.00645 1.94710 A24 1.58068 0.00078 0.02084 0.07159 0.08871 1.66938 A25 1.90174 -0.00146 -0.00710 0.01688 0.00544 1.90719 A26 1.91734 0.02178 0.01056 0.00897 0.02028 1.93762 A27 2.29431 -0.03152 -0.09215 -0.11866 -0.21546 2.07885 A28 1.91453 -0.00613 0.01709 -0.00522 0.01208 1.92660 A29 1.79226 0.00825 0.02691 0.02206 0.03623 1.82850 A30 1.60969 0.01161 0.06834 0.09182 0.16808 1.77777 A31 2.48007 -0.04597 -0.00458 0.04985 0.04337 2.52345 A32 1.94750 -0.06654 -0.05246 -0.06480 -0.11963 1.82787 A33 1.67162 0.03286 0.01917 0.02572 0.04720 1.71881 A34 2.48720 0.02856 0.03688 0.03902 0.07772 2.56492 D1 0.04845 -0.00234 -0.00684 -0.00347 -0.01002 0.03843 D2 3.12900 -0.00425 -0.00452 -0.00653 -0.01067 3.11832 D3 -3.08691 -0.00083 -0.00768 -0.00435 -0.01186 -3.09877 D4 -0.00636 -0.00275 -0.00536 -0.00741 -0.01251 -0.01887 D5 -0.00014 0.00137 -0.00010 -0.00063 -0.00061 -0.00075 D6 -3.12632 0.00011 -0.00272 -0.00510 -0.00776 -3.13408 D7 3.13536 -0.00009 0.00081 0.00009 0.00115 3.13651 D8 0.00919 -0.00135 -0.00181 -0.00438 -0.00601 0.00318 D9 -0.12621 0.00127 0.00978 0.00991 0.01996 -0.10625 D10 -2.82154 -0.01594 -0.03313 -0.05629 -0.08890 -2.91044 D11 3.07302 0.00344 0.00844 0.01436 0.02300 3.09602 D12 0.37768 -0.01378 -0.03447 -0.05184 -0.08586 0.29183 D13 0.16063 -0.00056 -0.00640 -0.01479 -0.02144 0.13919 D14 -3.01434 -0.00016 -0.01838 -0.00757 -0.02665 -3.04099 D15 2.81752 0.00234 0.03934 0.05619 0.09503 2.91255 D16 -0.35745 0.00274 0.02735 0.06341 0.08982 -0.26764 D17 0.89391 0.01523 0.03966 0.08045 0.11791 1.01182 D18 -3.04072 0.00961 0.01052 -0.02391 -0.01416 -3.05488 D19 -1.40351 0.01369 0.04319 0.07218 0.11772 -1.28578 D20 -1.77585 0.00740 -0.00418 0.01393 0.00701 -1.76884 D21 0.57270 0.00178 -0.03331 -0.09043 -0.12506 0.44765 D22 2.20992 0.00586 -0.00065 0.00566 0.00682 2.21674 D23 -0.11803 -0.00178 -0.00029 0.01039 0.01040 -0.10763 D24 3.02839 0.00135 0.00326 0.01357 0.01704 3.04543 D25 3.05695 -0.00480 0.01013 0.00192 0.01223 3.06919 D26 -0.07981 -0.00167 0.01369 0.00510 0.01888 -0.06093 D27 -2.13707 -0.00884 -0.01659 -0.00499 -0.01786 -2.15493 D28 -0.03928 -0.00401 0.00632 0.00450 0.01337 -0.02591 D29 1.91498 0.01415 0.05654 0.06621 0.11457 2.02955 D30 0.97014 -0.00709 -0.02746 0.00310 -0.02063 0.94951 D31 3.06793 -0.00226 -0.00455 0.01259 0.01061 3.07853 D32 -1.26099 0.01590 0.04568 0.07430 0.11180 -1.14919 D33 0.03968 0.00043 0.00086 -0.00390 -0.00296 0.03672 D34 -3.11772 0.00171 0.00338 0.00097 0.00444 -3.11328 D35 -3.10688 -0.00279 -0.00285 -0.00705 -0.00977 -3.11665 D36 0.01891 -0.00151 -0.00034 -0.00219 -0.00237 0.01654 D37 -0.66256 0.02158 0.02779 0.05683 0.08553 -0.57703 D38 1.80692 0.00719 -0.00591 -0.05222 -0.05769 1.74924 D39 -2.47895 0.00666 0.00228 -0.03477 -0.03542 -2.51437 D40 0.08980 -0.01426 -0.02483 -0.02789 -0.05147 0.03833 D41 2.77495 -0.00425 -0.00265 -0.00835 -0.00895 2.76600 D42 2.17982 -0.00639 -0.01666 -0.00481 -0.02381 2.15600 D43 -1.41823 0.00362 0.00552 0.01473 0.01871 -1.39952 D44 -2.28256 0.00604 0.03865 0.05294 0.09000 -2.19256 D45 0.40258 0.01605 0.06083 0.07248 0.13252 0.53510 D46 0.31930 -0.00075 0.00335 0.00368 0.00406 0.32336 D47 -2.01782 0.01329 0.00409 0.01247 0.01735 -2.00047 Item Value Threshold Converged? Maximum Force 0.494403 0.000450 NO RMS Force 0.054365 0.000300 NO Maximum Displacement 0.809665 0.001800 NO RMS Displacement 0.131294 0.001200 NO Predicted change in Energy=-1.423054D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.895930 1.422067 0.175941 2 6 0 -3.710675 2.163483 0.167751 3 6 0 -2.456786 1.549484 -0.017906 4 6 0 -2.419651 0.131653 -0.065641 5 6 0 -3.579928 -0.571880 -0.097219 6 6 0 -4.828334 0.050773 0.043430 7 1 0 -1.158351 2.815264 1.253038 8 1 0 -5.864722 1.909089 0.280612 9 1 0 -3.746857 3.251820 0.249632 10 6 0 -1.294043 2.386504 0.294964 11 6 0 -1.180258 -0.674781 -0.131668 12 1 0 -3.514422 -1.649557 -0.225728 13 1 0 -5.749589 -0.531409 0.042058 14 1 0 -1.215985 -1.317706 -1.010317 15 8 0 -0.053359 1.521603 -0.116296 16 16 0 0.362025 0.445085 -0.190274 17 8 0 1.337699 -0.511312 0.278875 18 1 0 -0.930230 -1.369899 0.723972 19 1 0 -1.175099 3.128711 -0.497419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398069 0.000000 3 C 2.450150 1.408439 0.000000 4 C 2.802765 2.418584 1.419120 0.000000 5 C 2.404642 2.751275 2.401649 1.357276 0.000000 6 C 1.379339 2.393358 2.806089 2.412507 1.402139 7 H 4.131663 2.849039 2.214370 3.245237 4.377211 8 H 1.089360 2.171952 3.439834 3.892003 3.393854 9 H 2.161896 1.092012 2.152628 3.405336 3.843026 10 C 3.730670 2.430233 1.466446 2.545856 3.759137 11 C 4.277571 3.814237 2.567064 1.480131 2.402122 12 H 3.391869 3.838309 3.375744 2.096869 1.087287 13 H 2.136053 3.381629 3.895672 3.397019 2.174504 14 H 4.738730 4.441846 3.277994 2.107573 2.641634 15 O 4.852402 3.724064 2.405602 2.744788 4.101185 16 S 5.360476 4.434858 3.032344 2.802052 4.072084 17 O 6.527380 5.714277 4.328173 3.827502 4.932360 18 H 4.880798 4.530458 3.376915 2.257548 2.886536 19 H 4.148570 2.793432 2.089644 3.273790 4.431448 6 7 8 9 10 6 C 0.000000 7 H 4.751246 0.000000 8 H 2.140957 4.890470 0.000000 9 H 3.385087 2.810297 2.507836 0.000000 10 C 4.243833 1.058373 4.595568 2.601370 0.000000 11 C 3.723646 3.754771 5.365684 4.706486 3.092964 12 H 2.165625 5.260461 4.294677 4.929856 4.635837 13 H 1.089793 5.809145 2.454830 4.285655 5.331986 14 H 4.004020 4.712487 5.804262 5.373392 3.928233 15 O 4.998923 2.183951 5.837776 4.095056 1.567317 16 S 5.210559 3.164245 6.413847 4.995417 2.597523 17 O 6.196074 4.271460 7.598238 6.325719 3.914545 18 H 4.204361 4.224635 5.941174 5.433109 3.798285 19 H 4.807530 1.778378 4.907686 2.680892 1.092195 11 12 13 14 15 11 C 0.000000 12 H 2.531275 0.000000 13 H 4.574880 2.513551 0.000000 14 H 1.089336 2.451227 4.720098 0.000000 15 O 2.468651 4.695443 6.056977 3.195723 0.000000 16 S 1.906875 4.406316 6.193493 2.504000 1.156248 17 O 2.556438 5.009322 7.091273 2.972136 2.494784 18 H 1.130408 2.767342 4.939058 1.758447 3.136198 19 H 3.821040 5.327109 5.883322 4.476087 1.996585 16 17 18 19 16 S 0.000000 17 O 1.444553 0.000000 18 H 2.408306 2.465520 0.000000 19 H 3.107883 4.490719 4.667896 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.222941 0.333943 0.077399 2 6 0 -2.142519 1.220063 0.031843 3 6 0 -0.816947 0.762285 -0.098535 4 6 0 -0.597534 -0.638932 -0.050050 5 6 0 -1.657275 -1.486950 -0.046460 6 6 0 -2.977651 -1.022853 0.038490 7 1 0 0.283839 2.265725 1.097864 8 1 0 -4.247988 0.697589 0.138598 9 1 0 -2.319427 2.297622 0.039677 10 6 0 0.222710 1.761144 0.169524 11 6 0 0.736013 -1.281144 -0.048242 12 1 0 -1.451757 -2.553232 -0.101219 13 1 0 -3.816518 -1.717952 0.066578 14 1 0 0.799915 -1.979515 -0.881817 15 8 0 1.571688 1.038612 -0.169133 16 16 0 2.122934 0.022234 -0.165829 17 8 0 3.203878 -0.767325 0.377209 18 1 0 1.056496 -1.880545 0.854992 19 1 0 0.260834 2.458932 -0.669838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5866729 0.6870684 0.5517277 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 343.4126175705 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003096 0.000526 -0.002215 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.919010892164E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 1.0026 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 -0.002122265 0.011813510 -0.000350635 2 6 0.004648548 0.006052299 -0.012070614 3 6 -0.025753741 -0.008219291 0.040677265 4 6 0.043331928 0.014918513 -0.000820831 5 6 -0.042368693 -0.023860448 -0.001455252 6 6 -0.003936635 -0.012904145 -0.003356829 7 1 0.001669779 -0.002337260 0.014180249 8 1 0.001605506 0.001896607 0.000986966 9 1 -0.001955542 -0.001157537 0.001754582 10 6 0.031246703 0.000851597 -0.047519135 11 6 0.012081420 -0.004529664 0.005718317 12 1 -0.005336383 -0.004713153 0.001585346 13 1 0.001548777 -0.002485942 0.000126975 14 1 0.004886702 -0.003531498 -0.003333538 15 8 -0.174966474 0.401040932 0.042259936 16 16 0.170812614 -0.394614038 -0.025995955 17 8 -0.000276930 -0.003789834 -0.003071775 18 1 -0.013538446 0.009475476 -0.008639870 19 1 -0.001576868 0.016093879 -0.000675203 ------------------------------------------------------------------- Cartesian Forces: Max 0.401040932 RMS 0.082780850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.410995242 RMS 0.042750074 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.26D-01 DEPred=-1.42D-01 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 9.00D-01 DXNew= 1.4270D+00 2.6993D+00 Trust test= 8.84D-01 RLast= 9.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01165 0.01538 0.01901 0.02034 0.02152 Eigenvalues --- 0.02156 0.02275 0.02653 0.02917 0.03094 Eigenvalues --- 0.03694 0.05954 0.06082 0.06733 0.06924 Eigenvalues --- 0.07639 0.08208 0.08755 0.10142 0.10991 Eigenvalues --- 0.11549 0.12728 0.15927 0.15999 0.16007 Eigenvalues --- 0.16012 0.18303 0.21339 0.21864 0.22008 Eigenvalues --- 0.22608 0.23090 0.23632 0.24117 0.27753 Eigenvalues --- 0.29403 0.33633 0.33666 0.33686 0.33730 Eigenvalues --- 0.36249 0.37440 0.37888 0.40832 0.41886 Eigenvalues --- 0.47936 0.48660 0.49918 0.61274 0.73714 Eigenvalues --- 7.31255 RFO step: Lambda=-5.18259592D-02 EMin= 1.16487255D-02 Quartic linear search produced a step of 0.11890. Iteration 1 RMS(Cart)= 0.04165966 RMS(Int)= 0.00656431 Iteration 2 RMS(Cart)= 0.00633098 RMS(Int)= 0.00088992 Iteration 3 RMS(Cart)= 0.00006020 RMS(Int)= 0.00088824 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00088824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64197 0.00210 0.00803 0.03032 0.03838 2.68034 R2 2.60657 0.01269 -0.01245 0.01246 -0.00012 2.60646 R3 2.05859 -0.00049 0.00012 -0.00054 -0.00043 2.05817 R4 2.66156 0.00136 0.00076 -0.01572 -0.01482 2.64674 R5 2.06360 -0.00096 0.00392 0.00554 0.00946 2.07306 R6 2.68175 0.03518 -0.02656 0.05586 0.02934 2.71109 R7 2.77118 0.02688 -0.01752 0.05769 0.04038 2.81156 R8 2.56488 0.05677 -0.02285 0.08573 0.06286 2.62774 R9 2.79704 0.02442 -0.03441 0.05412 0.01939 2.81644 R10 2.64966 -0.00151 0.00847 0.01525 0.02358 2.67324 R11 2.05468 0.00416 0.00055 0.00719 0.00773 2.06241 R12 2.05941 0.00002 0.00042 -0.00104 -0.00062 2.05879 R13 2.00004 0.01210 -0.00050 0.02288 0.02238 2.02241 R14 2.96180 -0.02975 -0.02607 -0.03470 -0.06047 2.90133 R15 2.06395 0.01125 -0.05275 0.01497 -0.03778 2.02617 R16 2.05855 0.00461 -0.00938 0.00164 -0.00774 2.05081 R17 3.60347 -0.00050 0.00562 0.04630 0.05170 3.65517 R18 2.13616 -0.01536 -0.02076 -0.22448 -0.24524 1.89092 R19 2.18499 0.41100 0.00899 0.06636 0.07555 2.26054 R20 2.72981 0.00132 -0.00262 -0.01071 -0.01332 2.71649 A1 2.07729 0.00525 -0.00767 0.00539 -0.00223 2.07505 A2 2.11463 -0.00516 0.00265 -0.00962 -0.00699 2.10765 A3 2.09125 -0.00009 0.00501 0.00424 0.00923 2.10048 A4 2.12273 0.00925 0.00168 0.01013 0.01212 2.13485 A5 2.09440 -0.00704 -0.00509 -0.01889 -0.02414 2.07026 A6 2.06446 -0.00225 0.00339 0.00914 0.01237 2.07683 A7 2.05249 -0.00061 0.00039 0.00952 0.00873 2.06121 A8 2.01412 -0.01511 0.00190 0.01934 0.01948 2.03359 A9 2.16119 0.01828 0.00266 -0.00189 -0.00150 2.15969 A10 2.09011 -0.01604 0.00364 -0.02445 -0.02014 2.06997 A11 2.17457 0.03548 0.00754 0.00194 0.00851 2.18309 A12 2.01791 -0.01936 -0.01118 0.02239 0.01148 2.02940 A13 2.12776 0.00219 0.00536 -0.00039 0.00495 2.13272 A14 2.05444 0.00475 -0.00261 0.02251 0.01990 2.07434 A15 2.10093 -0.00695 -0.00275 -0.02214 -0.02489 2.07604 A16 2.08835 0.00003 -0.00308 0.00235 -0.00085 2.08750 A17 2.08265 0.00297 0.00241 0.00964 0.01211 2.09475 A18 2.11216 -0.00299 0.00068 -0.01196 -0.01123 2.10093 A19 2.12471 -0.00954 -0.01115 -0.06204 -0.07483 2.04988 A20 1.83040 -0.00601 0.00379 0.00334 0.00374 1.83414 A21 1.89594 0.01231 0.01050 0.05778 0.06711 1.96304 A22 1.93863 0.00349 -0.00635 -0.03594 -0.04584 1.89279 A23 1.94710 -0.00236 -0.00077 -0.00671 -0.00565 1.94145 A24 1.66938 0.00547 0.01055 0.07562 0.08356 1.75294 A25 1.90719 -0.00031 0.00065 0.02898 0.02919 1.93638 A26 1.93762 0.02394 0.00241 0.00901 0.01091 1.94853 A27 2.07885 -0.01629 -0.02562 -0.08952 -0.11522 1.96363 A28 1.92660 -0.01020 0.00144 -0.01413 -0.01283 1.91377 A29 1.82850 0.00293 0.00431 0.00655 0.00870 1.83719 A30 1.77777 -0.00185 0.01998 0.06035 0.08175 1.85953 A31 2.52345 -0.03084 0.00516 0.06579 0.07092 2.59436 A32 1.82787 -0.03789 -0.01422 -0.03853 -0.05264 1.77523 A33 1.71881 0.01776 0.00561 -0.00453 0.00194 1.72075 A34 2.56492 0.01767 0.00924 0.05530 0.06453 2.62945 D1 0.03843 -0.00153 -0.00119 -0.00804 -0.00919 0.02923 D2 3.11832 -0.00245 -0.00127 -0.00029 -0.00160 3.11672 D3 -3.09877 -0.00060 -0.00141 -0.01235 -0.01373 -3.11250 D4 -0.01887 -0.00152 -0.00149 -0.00459 -0.00614 -0.02501 D5 -0.00075 0.00102 -0.00007 -0.00126 -0.00137 -0.00211 D6 -3.13408 0.00032 -0.00092 -0.00561 -0.00666 -3.14073 D7 3.13651 0.00009 0.00014 0.00295 0.00311 3.13962 D8 0.00318 -0.00061 -0.00071 -0.00140 -0.00218 0.00100 D9 -0.10625 0.00087 0.00237 0.01923 0.02189 -0.08436 D10 -2.91044 -0.01033 -0.01057 -0.05941 -0.07024 -2.98068 D11 3.09602 0.00194 0.00273 0.01257 0.01552 3.11154 D12 0.29183 -0.00925 -0.01021 -0.06608 -0.07661 0.21521 D13 0.13919 -0.00153 -0.00255 -0.02446 -0.02691 0.11227 D14 -3.04099 0.00046 -0.00317 -0.02803 -0.03112 -3.07211 D15 2.91255 0.00329 0.01130 0.06607 0.07696 2.98951 D16 -0.26764 0.00528 0.01068 0.06249 0.07276 -0.19488 D17 1.01182 0.01210 0.01402 0.08221 0.09465 1.10646 D18 -3.05488 0.00359 -0.00168 -0.01516 -0.01657 -3.07145 D19 -1.28578 0.01143 0.01400 0.08954 0.10512 -1.18066 D20 -1.76884 0.00480 0.00083 -0.00476 -0.00576 -1.77460 D21 0.44765 -0.00372 -0.01487 -0.10214 -0.11698 0.33067 D22 2.21674 0.00412 0.00081 0.00257 0.00472 2.22146 D23 -0.10763 0.00034 0.00124 0.01627 0.01738 -0.09026 D24 3.04543 0.00215 0.00203 0.01866 0.02060 3.06603 D25 3.06919 -0.00267 0.00145 0.01986 0.02120 3.09039 D26 -0.06093 -0.00085 0.00224 0.02225 0.02442 -0.03651 D27 -2.15493 -0.00269 -0.00212 0.01055 0.00902 -2.14591 D28 -0.02591 -0.00008 0.00159 0.01817 0.02038 -0.00553 D29 2.02955 0.00547 0.01362 0.04238 0.05471 2.08426 D30 0.94951 -0.00078 -0.00245 0.00620 0.00427 0.95378 D31 3.07853 0.00184 0.00126 0.01381 0.01563 3.09417 D32 -1.14919 0.00739 0.01329 0.03803 0.04996 -1.09923 D33 0.03672 0.00041 -0.00035 -0.00159 -0.00206 0.03466 D34 -3.11328 0.00115 0.00053 0.00294 0.00336 -3.10991 D35 -3.11665 -0.00138 -0.00116 -0.00375 -0.00499 -3.12164 D36 0.01654 -0.00063 -0.00028 0.00078 0.00043 0.01697 D37 -0.57703 0.01687 0.01017 0.05436 0.06521 -0.51182 D38 1.74924 0.00236 -0.00686 -0.04957 -0.05519 1.69405 D39 -2.51437 0.00337 -0.00421 -0.03171 -0.03751 -2.55189 D40 0.03833 -0.00793 -0.00612 -0.03559 -0.04164 -0.00330 D41 2.76600 -0.00198 -0.00106 0.00094 0.00046 2.76646 D42 2.15600 0.00080 -0.00283 -0.00251 -0.00604 2.14996 D43 -1.39952 0.00675 0.00222 0.03402 0.03606 -1.36346 D44 -2.19256 -0.00051 0.01070 0.02852 0.03911 -2.15345 D45 0.53510 0.00544 0.01576 0.06505 0.08121 0.61632 D46 0.32336 -0.00222 0.00048 0.01087 0.01116 0.33452 D47 -2.00047 0.00949 0.00206 0.01359 0.01623 -1.98424 Item Value Threshold Converged? Maximum Force 0.410995 0.000450 NO RMS Force 0.042750 0.000300 NO Maximum Displacement 0.215877 0.001800 NO RMS Displacement 0.043119 0.001200 NO Predicted change in Energy=-3.409078D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.916754 1.413102 0.176749 2 6 0 -3.709139 2.157051 0.176832 3 6 0 -2.456603 1.551489 0.015218 4 6 0 -2.401736 0.119343 -0.049261 5 6 0 -3.596242 -0.591604 -0.085460 6 6 0 -4.854410 0.041375 0.046815 7 1 0 -1.127791 2.810138 1.230536 8 1 0 -5.879048 1.913149 0.277521 9 1 0 -3.765168 3.249729 0.256608 10 6 0 -1.266831 2.414523 0.245897 11 6 0 -1.151172 -0.687038 -0.133610 12 1 0 -3.560415 -1.675656 -0.206522 13 1 0 -5.770662 -0.548036 0.043637 14 1 0 -1.158195 -1.323015 -1.012947 15 8 0 -0.059336 1.530680 -0.097593 16 16 0 0.422492 0.437375 -0.156627 17 8 0 1.386194 -0.532867 0.286460 18 1 0 -1.044468 -1.310621 0.641650 19 1 0 -1.165211 3.179877 -0.498097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418377 0.000000 3 C 2.469329 1.400597 0.000000 4 C 2.837288 2.431599 1.434647 0.000000 5 C 2.414819 2.763448 2.429354 1.390539 0.000000 6 C 1.379277 2.409281 2.833889 2.455793 1.414619 7 H 4.173537 2.863594 2.197029 3.240555 4.404196 8 H 1.089134 2.185894 3.451483 3.926350 3.408335 9 H 2.169269 1.097018 2.157459 3.428093 3.860231 10 C 3.785440 2.456813 1.487816 2.577398 3.817427 11 C 4.322790 3.837761 2.595632 1.490395 2.447405 12 H 3.395140 3.854701 3.417899 2.142262 1.091379 13 H 2.143115 3.403691 3.923239 3.435649 2.178685 14 H 4.798799 4.475908 3.317494 2.134358 2.709108 15 O 4.866579 3.713315 2.400009 2.735150 4.124796 16 S 5.437897 4.487634 3.091920 2.844106 4.148986 17 O 6.597422 5.762820 4.380091 3.858303 4.996643 18 H 4.757036 4.397872 3.252417 2.089098 2.749041 19 H 4.201307 2.823698 2.140755 3.331263 4.506023 6 7 8 9 10 6 C 0.000000 7 H 4.791131 0.000000 8 H 2.146310 4.928211 0.000000 9 H 3.394702 2.845616 2.501074 0.000000 10 C 4.306064 1.070214 4.639496 2.634268 0.000000 11 C 3.778507 3.753889 5.411360 4.741664 3.126833 12 H 2.164902 5.301428 4.299986 4.951346 4.711133 13 H 1.089464 5.851693 2.474648 4.300045 5.394642 14 H 4.080032 4.702882 5.867242 5.414616 3.945337 15 O 5.023108 2.131322 5.844317 4.100460 1.535320 16 S 5.295650 3.155567 6.486586 5.061283 2.631530 17 O 6.271549 4.288016 7.665952 6.391044 3.965765 18 H 4.086243 4.163458 5.822238 5.324214 3.752701 19 H 4.874147 1.768129 4.942311 2.708178 1.072203 11 12 13 14 15 11 C 0.000000 12 H 2.605213 0.000000 13 H 4.624979 2.493852 0.000000 14 H 1.085242 2.558386 4.794978 0.000000 15 O 2.472181 4.748685 6.079494 3.192013 0.000000 16 S 1.934232 4.508984 6.274257 2.516114 1.196227 17 O 2.576520 5.100778 7.160990 2.964239 2.548584 18 H 1.000634 2.680044 4.824528 1.658547 3.096765 19 H 3.884080 5.422012 5.949873 4.532235 2.025639 16 17 18 19 16 S 0.000000 17 O 1.437504 0.000000 18 H 2.417583 2.576660 0.000000 19 H 3.187274 4.572709 4.634454 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.255997 0.334131 0.076747 2 6 0 -2.151243 1.222952 0.040558 3 6 0 -0.830150 0.771287 -0.070726 4 6 0 -0.595258 -0.643737 -0.043456 5 6 0 -1.690524 -1.500468 -0.045287 6 6 0 -3.020136 -1.024186 0.034923 7 1 0 0.309602 2.260284 1.074170 8 1 0 -4.274921 0.714148 0.136687 9 1 0 -2.345034 2.302675 0.050139 10 6 0 0.238049 1.790051 0.115463 11 6 0 0.747710 -1.289690 -0.064877 12 1 0 -1.517147 -2.576756 -0.096803 13 1 0 -3.855166 -1.723461 0.060860 14 1 0 0.835418 -1.974734 -0.901999 15 8 0 1.552422 1.045917 -0.160029 16 16 0 2.168321 0.020539 -0.144973 17 8 0 3.238237 -0.791134 0.367750 18 1 0 0.918410 -1.845600 0.749429 19 1 0 0.255712 2.514527 -0.674754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5515091 0.6719222 0.5394641 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7252314765 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000538 0.000251 0.000922 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.550039462569E-01 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 1.0016 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 0.012686918 0.014409329 -0.000061605 2 6 -0.008824354 0.000577993 -0.008747728 3 6 -0.014920006 -0.013548825 0.028080234 4 6 0.008167827 0.012083728 -0.008647445 5 6 -0.017320441 -0.001802623 0.001094893 6 6 0.009283929 -0.011792202 -0.002975075 7 1 0.001133159 -0.000332175 0.011197204 8 1 0.002537077 0.001441267 0.000468255 9 1 -0.000817906 -0.003997009 0.001223104 10 6 0.015477211 -0.019015108 -0.025173687 11 6 -0.008453310 0.036795394 -0.031227397 12 1 -0.001613660 0.000321157 0.001284521 13 1 0.001656989 -0.001556045 -0.000169624 14 1 0.003118757 -0.002061712 -0.008212162 15 8 -0.146197202 0.318161293 0.026499092 16 16 0.138335124 -0.309286422 -0.017540284 17 8 0.000703585 -0.002101288 -0.001317658 18 1 0.006073812 -0.033641011 0.042468791 19 1 -0.001027508 0.015344257 -0.008243429 ------------------------------------------------------------------- Cartesian Forces: Max 0.318161293 RMS 0.065976086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.322463467 RMS 0.033649832 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.69D-02 DEPred=-3.41D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 2.4000D+00 1.4278D+00 Trust test= 1.08D+00 RLast= 4.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01149 0.01529 0.01843 0.02028 0.02146 Eigenvalues --- 0.02157 0.02272 0.02593 0.02843 0.03049 Eigenvalues --- 0.03644 0.05667 0.06021 0.06470 0.07154 Eigenvalues --- 0.07672 0.08091 0.09781 0.10964 0.11443 Eigenvalues --- 0.12533 0.15760 0.15974 0.16000 0.16012 Eigenvalues --- 0.17328 0.21034 0.21278 0.21856 0.22018 Eigenvalues --- 0.23140 0.23197 0.23884 0.24421 0.27397 Eigenvalues --- 0.29561 0.33653 0.33677 0.33687 0.33799 Eigenvalues --- 0.36226 0.37534 0.37847 0.41107 0.41737 Eigenvalues --- 0.47732 0.48432 0.52740 0.60489 0.74160 Eigenvalues --- 3.47619 RFO step: Lambda=-6.39523282D-02 EMin= 1.14913015D-02 Quartic linear search produced a step of 0.42556. Iteration 1 RMS(Cart)= 0.04338376 RMS(Int)= 0.00427745 Iteration 2 RMS(Cart)= 0.00393066 RMS(Int)= 0.00153001 Iteration 3 RMS(Cart)= 0.00002591 RMS(Int)= 0.00152979 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00152979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68034 -0.01746 0.01633 0.02133 0.03776 2.71810 R2 2.60646 0.00672 -0.00005 -0.00664 -0.00693 2.59952 R3 2.05817 -0.00154 -0.00018 -0.00252 -0.00270 2.05547 R4 2.64674 -0.00316 -0.00631 -0.05291 -0.05889 2.58785 R5 2.07306 -0.00385 0.00403 0.00573 0.00976 2.08282 R6 2.71109 0.01303 0.01249 -0.02269 -0.01016 2.70093 R7 2.81156 0.00998 0.01719 0.00922 0.02653 2.83810 R8 2.62774 0.01067 0.02675 0.01248 0.03913 2.66686 R9 2.81644 0.01585 0.00825 -0.02542 -0.01752 2.79892 R10 2.67324 -0.01323 0.01004 0.00262 0.01233 2.68557 R11 2.06241 -0.00051 0.00329 -0.00048 0.00281 2.06521 R12 2.05879 -0.00055 -0.00026 -0.00226 -0.00252 2.05627 R13 2.02241 0.01033 0.00952 0.03634 0.04586 2.06827 R14 2.90133 -0.02748 -0.02573 -0.12614 -0.15153 2.74980 R15 2.02617 0.01658 -0.01608 -0.00413 -0.02021 2.00596 R16 2.05081 0.00784 -0.00329 -0.00849 -0.01178 2.03903 R17 3.65517 -0.00375 0.02200 0.03696 0.05883 3.71400 R18 1.89092 0.05452 -0.10436 0.30886 0.20449 2.09542 R19 2.26054 0.32246 0.03215 0.11451 0.14697 2.40752 R20 2.71649 0.00148 -0.00567 -0.00102 -0.00669 2.70980 A1 2.07505 0.00201 -0.00095 -0.00920 -0.01011 2.06494 A2 2.10765 -0.00356 -0.00297 -0.00786 -0.01085 2.09680 A3 2.10048 0.00155 0.00393 0.01705 0.02096 2.12145 A4 2.13485 0.00266 0.00516 0.00309 0.00886 2.14371 A5 2.07026 -0.00260 -0.01027 -0.01986 -0.03048 2.03977 A6 2.07683 -0.00008 0.00526 0.01711 0.02206 2.09889 A7 2.06121 0.00124 0.00371 0.02230 0.02429 2.08550 A8 2.03359 -0.01513 0.00829 0.00974 0.01498 2.04857 A9 2.15969 0.01498 -0.00064 -0.01233 -0.01755 2.14214 A10 2.06997 -0.00922 -0.00857 -0.01361 -0.02111 2.04886 A11 2.18309 0.02905 0.00362 0.01736 0.01947 2.20255 A12 2.02940 -0.01973 0.00489 -0.00375 0.00158 2.03098 A13 2.13272 0.00264 0.00211 0.00273 0.00461 2.13733 A14 2.07434 0.00038 0.00847 0.01168 0.02025 2.09459 A15 2.07604 -0.00304 -0.01059 -0.01445 -0.02494 2.05110 A16 2.08750 0.00071 -0.00036 -0.00330 -0.00405 2.08345 A17 2.09475 0.00192 0.00515 0.01644 0.02178 2.11653 A18 2.10093 -0.00263 -0.00478 -0.01313 -0.01773 2.08320 A19 2.04988 -0.00585 -0.03184 -0.07222 -0.10625 1.94363 A20 1.83414 -0.00436 0.00159 0.02137 0.01656 1.85070 A21 1.96304 0.00585 0.02856 0.04470 0.06980 2.03285 A22 1.89279 0.00391 -0.01951 -0.04173 -0.06547 1.82733 A23 1.94145 -0.00008 -0.00240 -0.00243 -0.00186 1.93959 A24 1.75294 0.00137 0.03556 0.06994 0.10009 1.85304 A25 1.93638 -0.00255 0.01242 0.01811 0.03094 1.96733 A26 1.94853 0.01841 0.00464 0.01509 0.01870 1.96723 A27 1.96363 -0.00566 -0.04903 -0.07428 -0.12273 1.84089 A28 1.91377 -0.00897 -0.00546 -0.02909 -0.03474 1.87903 A29 1.83719 0.00299 0.00370 0.01447 0.01762 1.85482 A30 1.85953 -0.00553 0.03479 0.05644 0.09289 1.95242 A31 2.59436 -0.03098 0.03018 0.05127 0.08123 2.67560 A32 1.77523 -0.02720 -0.02240 -0.06190 -0.08276 1.69248 A33 1.72075 0.01398 0.00083 -0.00292 0.00056 1.72131 A34 2.62945 0.01217 0.02746 0.07006 0.09643 2.72588 D1 0.02923 -0.00075 -0.00391 -0.01455 -0.01851 0.01072 D2 3.11672 -0.00127 -0.00068 -0.00663 -0.00761 3.10911 D3 -3.11250 -0.00026 -0.00584 -0.01294 -0.01881 -3.13131 D4 -0.02501 -0.00078 -0.00261 -0.00502 -0.00791 -0.03292 D5 -0.00211 0.00071 -0.00058 0.00058 -0.00011 -0.00222 D6 -3.14073 0.00006 -0.00283 -0.00016 -0.00318 3.13927 D7 3.13962 0.00023 0.00132 -0.00102 0.00020 3.13982 D8 0.00100 -0.00043 -0.00093 -0.00176 -0.00288 -0.00187 D9 -0.08436 0.00039 0.00932 0.02428 0.03450 -0.04985 D10 -2.98068 -0.00631 -0.02989 -0.05648 -0.08760 -3.06827 D11 3.11154 0.00099 0.00660 0.01744 0.02482 3.13636 D12 0.21521 -0.00571 -0.03260 -0.06332 -0.09727 0.11794 D13 0.11227 -0.00074 -0.01145 -0.02239 -0.03414 0.07813 D14 -3.07211 0.00179 -0.01324 -0.02256 -0.03601 -3.10812 D15 2.98951 0.00176 0.03275 0.06849 0.10015 3.08966 D16 -0.19488 0.00429 0.03096 0.06831 0.09827 -0.09660 D17 1.10646 0.00774 0.04028 0.07626 0.11368 1.22014 D18 -3.07145 0.00581 -0.00705 -0.00595 -0.01374 -3.08519 D19 -1.18066 0.00758 0.04474 0.10531 0.15203 -1.02863 D20 -1.77460 0.00309 -0.00245 -0.01512 -0.01937 -1.79397 D21 0.33067 0.00116 -0.04978 -0.09733 -0.14679 0.18388 D22 2.22146 0.00293 0.00201 0.01393 0.01898 2.24045 D23 -0.09026 0.00054 0.00740 0.01088 0.01799 -0.07227 D24 3.06603 0.00174 0.00877 0.01469 0.02331 3.08934 D25 3.09039 -0.00295 0.00902 0.01049 0.01916 3.10955 D26 -0.03651 -0.00174 0.01039 0.01430 0.02449 -0.01202 D27 -2.14591 -0.00129 0.00384 0.02244 0.02616 -2.11975 D28 -0.00553 -0.00162 0.00867 0.00862 0.01731 0.01178 D29 2.08426 0.00031 0.02328 0.04028 0.06262 2.14688 D30 0.95378 0.00139 0.00182 0.02204 0.02380 0.97758 D31 3.09417 0.00106 0.00665 0.00822 0.01495 3.10912 D32 -1.09923 0.00299 0.02126 0.03988 0.06026 -1.03898 D33 0.03466 -0.00020 -0.00088 0.00134 0.00028 0.03494 D34 -3.10991 0.00047 0.00143 0.00213 0.00336 -3.10655 D35 -3.12164 -0.00138 -0.00213 -0.00227 -0.00456 -3.12620 D36 0.01697 -0.00072 0.00018 -0.00147 -0.00148 0.01549 D37 -0.51182 0.01007 0.02775 0.06889 0.09884 -0.41298 D38 1.69405 0.00262 -0.02349 -0.02916 -0.05008 1.64397 D39 -2.55189 0.00464 -0.01596 -0.01489 -0.03390 -2.58579 D40 -0.00330 -0.00410 -0.01772 -0.02319 -0.04190 -0.04520 D41 2.76646 0.00048 0.00020 0.01296 0.01471 2.78117 D42 2.14996 -0.00104 -0.00257 -0.01032 -0.01460 2.13535 D43 -1.36346 0.00354 0.01534 0.02582 0.04200 -1.32146 D44 -2.15345 -0.00472 0.01664 0.02184 0.03718 -2.11627 D45 0.61632 -0.00014 0.03456 0.05799 0.09379 0.71011 D46 0.33452 -0.00303 0.00475 -0.01079 -0.00618 0.32834 D47 -1.98424 0.00537 0.00691 0.02409 0.03277 -1.95147 Item Value Threshold Converged? Maximum Force 0.322463 0.000450 NO RMS Force 0.033650 0.000300 NO Maximum Displacement 0.229051 0.001800 NO RMS Displacement 0.044189 0.001200 NO Predicted change in Energy=-4.355494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.923785 1.405697 0.180223 2 6 0 -3.691017 2.146712 0.187623 3 6 0 -2.465563 1.550306 0.053799 4 6 0 -2.382413 0.126499 -0.039345 5 6 0 -3.595546 -0.593121 -0.084768 6 6 0 -4.862168 0.038147 0.044917 7 1 0 -1.114307 2.776163 1.203731 8 1 0 -5.874009 1.925467 0.280317 9 1 0 -3.769429 3.243337 0.265513 10 6 0 -1.253242 2.428420 0.175303 11 6 0 -1.139558 -0.671956 -0.146636 12 1 0 -3.582638 -1.679244 -0.205283 13 1 0 -5.764650 -0.569685 0.035360 14 1 0 -1.110301 -1.279714 -1.037720 15 8 0 -0.107240 1.569410 -0.081978 16 16 0 0.480756 0.440235 -0.130015 17 8 0 1.426780 -0.563872 0.261218 18 1 0 -1.165676 -1.376453 0.709252 19 1 0 -1.180488 3.232645 -0.513705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438358 0.000000 3 C 2.465714 1.369433 0.000000 4 C 2.853617 2.417690 1.429272 0.000000 5 C 2.414480 2.754995 2.427003 1.411244 0.000000 6 C 1.375608 2.416197 2.833799 2.482759 1.421144 7 H 4.175867 2.840444 2.156609 3.189679 4.378225 8 H 1.087706 2.196131 3.436503 3.940775 3.415840 9 H 2.171804 1.102181 2.147380 3.425118 3.856339 10 C 3.810364 2.454029 1.501856 2.572925 3.831937 11 C 4.329417 3.816617 2.595557 1.481124 2.458032 12 H 3.385875 3.847605 3.427094 2.174577 1.092865 13 H 2.151784 3.420811 3.921565 3.453951 2.172554 14 H 4.820526 4.461161 3.322223 2.143001 2.748813 15 O 4.826454 3.639976 2.362306 2.694480 4.104246 16 S 5.498857 4.518479 3.153862 2.881733 4.205486 17 O 6.649468 5.791764 4.434310 3.882898 5.034314 18 H 4.705700 4.366021 3.268829 2.073574 2.673639 19 H 4.222741 2.823804 2.191744 3.364192 4.544555 6 7 8 9 10 6 C 0.000000 7 H 4.783936 0.000000 8 H 2.154346 4.922514 0.000000 9 H 3.393521 2.854502 2.483195 0.000000 10 C 4.330676 1.094483 4.649245 2.646399 0.000000 11 C 3.794571 3.703194 5.417003 4.734513 3.119118 12 H 2.156207 5.284754 4.298851 4.948570 4.737493 13 H 1.088129 5.846835 2.509531 4.309642 5.418581 14 H 4.121331 4.634032 5.890952 5.406234 3.904115 15 O 4.997020 2.030636 5.789098 4.041586 1.455134 16 S 5.360887 3.127245 6.538908 5.106652 2.655720 17 O 6.321399 4.301311 7.713539 6.441696 4.017923 18 H 4.013289 4.182268 5.766719 5.321550 3.843153 19 H 4.906286 1.778298 4.936428 2.703685 1.061510 11 12 13 14 15 11 C 0.000000 12 H 2.643239 0.000000 13 H 4.629801 2.459716 0.000000 14 H 1.079007 2.639134 4.828934 0.000000 15 O 2.468518 4.758923 6.049445 3.168135 0.000000 16 S 1.965365 4.583561 6.328695 2.512690 1.274002 17 O 2.600791 5.153246 7.194978 2.938784 2.649885 18 H 1.108848 2.601877 4.717580 1.750524 3.228690 19 H 3.922030 5.476505 5.981114 4.543226 2.025982 16 17 18 19 16 S 0.000000 17 O 1.433965 0.000000 18 H 2.591421 2.753516 0.000000 19 H 3.271774 4.670320 4.768609 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.273261 0.323243 0.079246 2 6 0 -2.143040 1.212594 0.056211 3 6 0 -0.850548 0.768412 -0.030460 4 6 0 -0.588574 -0.636612 -0.040183 5 6 0 -1.701332 -1.504439 -0.056145 6 6 0 -3.038948 -1.031134 0.023958 7 1 0 0.316880 2.217046 1.060197 8 1 0 -4.282563 0.724225 0.139465 9 1 0 -2.359175 2.293291 0.069694 10 6 0 0.240288 1.797393 0.052269 11 6 0 0.745964 -1.277241 -0.088495 12 1 0 -1.550753 -2.585362 -0.113450 13 1 0 -3.858121 -1.747170 0.040472 14 1 0 0.866329 -1.925576 -0.942561 15 8 0 1.488906 1.076186 -0.143247 16 16 0 2.214105 0.028989 -0.119889 17 8 0 3.271250 -0.824653 0.338364 18 1 0 0.793261 -1.930245 0.806431 19 1 0 0.223908 2.564410 -0.681365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5348004 0.6637313 0.5327800 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6938727913 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002978 0.000052 -0.000808 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.106648816294E-01 A.U. after 18 cycles NFock= 17 Conv=0.57D-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 0.022210913 0.018073263 0.000825874 2 6 -0.042728169 0.008600353 -0.002766963 3 6 0.009952879 -0.012493627 0.008244199 4 6 -0.015075067 -0.002393355 -0.011831293 5 6 -0.003737509 0.007145745 0.003229139 6 6 0.014727631 -0.011252192 -0.002468122 7 1 -0.000692288 0.004892731 0.005413917 8 1 0.002577497 0.000532458 0.000055687 9 1 0.000147122 -0.005671379 0.000837247 10 6 -0.005548080 -0.020974105 0.010288429 11 6 -0.001431944 0.006324436 0.013580297 12 1 0.001493124 0.002592277 0.000606047 13 1 0.000439105 -0.000270956 -0.000336515 14 1 0.002556093 -0.003071410 -0.006142303 15 8 -0.074354777 0.193549562 0.005384799 16 16 0.078245260 -0.201182007 -0.009594850 17 8 0.000897055 0.001014680 0.001182613 18 1 0.011339868 0.000966650 -0.003159906 19 1 -0.001018713 0.013616875 -0.013348293 ------------------------------------------------------------------- Cartesian Forces: Max 0.201182007 RMS 0.040830006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200685824 RMS 0.021232937 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.43D-02 DEPred=-4.36D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-01 DXNew= 2.4013D+00 1.7146D+00 Trust test= 1.02D+00 RLast= 5.72D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01128 0.01516 0.01800 0.02024 0.02138 Eigenvalues --- 0.02161 0.02267 0.02603 0.02852 0.03056 Eigenvalues --- 0.03637 0.05883 0.06111 0.07260 0.07612 Eigenvalues --- 0.07834 0.08468 0.10846 0.11031 0.11604 Eigenvalues --- 0.12652 0.15573 0.15990 0.16001 0.16025 Eigenvalues --- 0.16419 0.21156 0.21924 0.22011 0.22732 Eigenvalues --- 0.22980 0.23934 0.24643 0.26407 0.29052 Eigenvalues --- 0.30529 0.33550 0.33673 0.33688 0.33774 Eigenvalues --- 0.35554 0.36866 0.37652 0.41132 0.41525 Eigenvalues --- 0.47510 0.48480 0.53243 0.59431 0.74207 Eigenvalues --- 1.78418 RFO step: Lambda=-3.10576901D-02 EMin= 1.12772338D-02 Quartic linear search produced a step of 0.44452. Iteration 1 RMS(Cart)= 0.03972434 RMS(Int)= 0.00162330 Iteration 2 RMS(Cart)= 0.00135540 RMS(Int)= 0.00105589 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00105588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71810 -0.02900 0.01678 -0.04887 -0.03192 2.68618 R2 2.59952 0.00725 -0.00308 0.01186 0.00862 2.60814 R3 2.05547 -0.00199 -0.00120 -0.00809 -0.00929 2.04618 R4 2.58785 0.02011 -0.02618 0.09439 0.06852 2.65637 R5 2.08282 -0.00559 0.00434 -0.01357 -0.00923 2.07359 R6 2.70093 0.01053 -0.00451 -0.00678 -0.01107 2.68986 R7 2.83810 0.00530 0.01179 0.01426 0.02623 2.86432 R8 2.66686 -0.01206 0.01739 -0.05010 -0.03289 2.63398 R9 2.79892 0.01430 -0.00779 -0.00197 -0.00985 2.78907 R10 2.68557 -0.01375 0.00548 -0.02182 -0.01665 2.66892 R11 2.06521 -0.00263 0.00125 -0.01019 -0.00894 2.05627 R12 2.05627 -0.00021 -0.00112 -0.00171 -0.00283 2.05344 R13 2.06827 0.00655 0.02039 0.03521 0.05560 2.12387 R14 2.74980 0.00070 -0.06736 -0.02189 -0.08919 2.66061 R15 2.00596 0.01891 -0.00898 0.18985 0.18087 2.18683 R16 2.03903 0.00687 -0.00524 0.01118 0.00594 2.04497 R17 3.71400 -0.01237 0.02615 -0.01689 0.00909 3.72309 R18 2.09542 -0.00332 0.09090 -0.11323 -0.02233 2.07309 R19 2.40752 0.20069 0.06533 0.08942 0.15478 2.56230 R20 2.70980 0.00020 -0.00297 -0.00746 -0.01044 2.69937 A1 2.06494 0.00217 -0.00450 0.00154 -0.00271 2.06223 A2 2.09680 -0.00285 -0.00482 -0.01624 -0.02118 2.07561 A3 2.12145 0.00068 0.00932 0.01470 0.02390 2.14534 A4 2.14371 -0.00415 0.00394 -0.03324 -0.02868 2.11503 A5 2.03977 0.00174 -0.01355 0.00455 -0.00946 2.03031 A6 2.09889 0.00242 0.00980 0.02945 0.03881 2.13770 A7 2.08550 -0.00042 0.01080 0.01148 0.02018 2.10568 A8 2.04857 -0.00810 0.00666 0.01060 0.01407 2.06264 A9 2.14214 0.00864 -0.00780 -0.01605 -0.02736 2.11478 A10 2.04886 -0.00464 -0.00939 -0.00269 -0.01165 2.03720 A11 2.20255 0.01708 0.00865 0.00317 0.01117 2.21373 A12 2.03098 -0.01232 0.00070 0.00025 0.00102 2.03200 A13 2.13733 0.00262 0.00205 0.00412 0.00590 2.14324 A14 2.09459 -0.00286 0.00900 -0.01057 -0.00145 2.09314 A15 2.05110 0.00024 -0.01109 0.00660 -0.00437 2.04673 A16 2.08345 0.00449 -0.00180 0.02101 0.01899 2.10244 A17 2.11653 -0.00173 0.00968 -0.00278 0.00701 2.12354 A18 2.08320 -0.00276 -0.00788 -0.01823 -0.02600 2.05721 A19 1.94363 -0.00016 -0.04723 -0.02058 -0.06890 1.87473 A20 1.85070 -0.00169 0.00736 0.03209 0.03623 1.88693 A21 2.03285 -0.00143 0.03103 -0.02595 0.00129 2.03413 A22 1.82733 0.00599 -0.02910 0.01219 -0.01765 1.80967 A23 1.93959 -0.00017 -0.00083 -0.00399 -0.00466 1.93494 A24 1.85304 -0.00183 0.04449 0.01510 0.05648 1.90952 A25 1.96733 -0.00182 0.01376 0.01009 0.02464 1.99196 A26 1.96723 0.01507 0.00831 0.02470 0.03230 1.99952 A27 1.84089 0.00276 -0.05456 0.03848 -0.01595 1.82495 A28 1.87903 -0.00731 -0.01544 -0.03829 -0.05393 1.82510 A29 1.85482 0.00150 0.00783 -0.00176 0.00589 1.86071 A30 1.95242 -0.01107 0.04129 -0.03409 0.00789 1.96031 A31 2.67560 -0.03210 0.03611 -0.03825 -0.00264 2.67295 A32 1.69248 -0.00882 -0.03679 -0.00425 -0.04032 1.65215 A33 1.72131 0.00581 0.00025 -0.00650 -0.00432 1.71700 A34 2.72588 0.00328 0.04286 0.01547 0.05781 2.78368 D1 0.01072 0.00002 -0.00823 -0.01149 -0.01976 -0.00903 D2 3.10911 0.00042 -0.00338 0.00951 0.00534 3.11445 D3 -3.13131 -0.00014 -0.00836 -0.01262 -0.02072 3.13116 D4 -0.03292 0.00026 -0.00352 0.00837 0.00438 -0.02854 D5 -0.00222 0.00021 -0.00005 0.00017 0.00033 -0.00189 D6 3.13927 -0.00018 -0.00141 0.00090 -0.00036 3.13891 D7 3.13982 0.00038 0.00009 0.00133 0.00134 3.14116 D8 -0.00187 -0.00001 -0.00128 0.00206 0.00065 -0.00122 D9 -0.04985 0.00050 0.01534 0.02983 0.04613 -0.00372 D10 -3.06827 -0.00119 -0.03894 -0.02195 -0.06293 -3.13120 D11 3.13636 0.00012 0.01103 0.00881 0.02075 -3.12607 D12 0.11794 -0.00158 -0.04324 -0.04297 -0.08831 0.02963 D13 0.07813 -0.00125 -0.01518 -0.03575 -0.05154 0.02659 D14 -3.10812 0.00149 -0.01601 -0.01556 -0.03196 -3.14009 D15 3.08966 -0.00074 0.04452 0.02103 0.06399 -3.12953 D16 -0.09660 0.00200 0.04369 0.04122 0.08357 -0.01303 D17 1.22014 0.00065 0.05053 0.00977 0.05931 1.27945 D18 -3.08519 0.00669 -0.00611 0.03185 0.02428 -3.06091 D19 -1.02863 0.00234 0.06758 0.05859 0.12596 -0.90267 D20 -1.79397 -0.00036 -0.00861 -0.04599 -0.05399 -1.84796 D21 0.18388 0.00568 -0.06525 -0.02392 -0.08901 0.09487 D22 2.24045 0.00133 0.00844 0.00283 0.01267 2.25311 D23 -0.07227 0.00141 0.00800 0.02633 0.03390 -0.03837 D24 3.08934 0.00139 0.01036 0.01753 0.02780 3.11714 D25 3.10955 -0.00181 0.00852 0.00806 0.01609 3.12564 D26 -0.01202 -0.00182 0.01088 -0.00074 0.00999 -0.00203 D27 -2.11975 -0.00250 0.01163 0.00403 0.01517 -2.10459 D28 0.01178 -0.00213 0.00770 -0.02026 -0.01289 -0.00110 D29 2.14688 -0.00502 0.02784 -0.02193 0.00532 2.15220 D30 0.97758 0.00038 0.01058 0.02397 0.03441 1.01198 D31 3.10912 0.00075 0.00665 -0.00032 0.00635 3.11547 D32 -1.03898 -0.00214 0.02679 -0.00199 0.02456 -1.01441 D33 0.03494 -0.00073 0.00012 -0.00841 -0.00813 0.02681 D34 -3.10655 -0.00034 0.00149 -0.00912 -0.00747 -3.11402 D35 -3.12620 -0.00074 -0.00203 0.00000 -0.00216 -3.12836 D36 0.01549 -0.00036 -0.00066 -0.00071 -0.00150 0.01400 D37 -0.41298 0.00164 0.04394 0.01069 0.05665 -0.35633 D38 1.64397 0.00348 -0.02226 0.00742 -0.01390 1.63007 D39 -2.58579 0.00525 -0.01507 0.01532 -0.00221 -2.58800 D40 -0.04520 -0.00240 -0.01862 -0.00460 -0.02388 -0.06908 D41 2.78117 -0.00067 0.00654 0.00667 0.01434 2.79551 D42 2.13535 0.00018 -0.00649 -0.00294 -0.01091 2.12444 D43 -1.32146 0.00190 0.01867 0.00833 0.02730 -1.29416 D44 -2.11627 -0.00858 0.01653 -0.04718 -0.03164 -2.14790 D45 0.71011 -0.00685 0.04169 -0.03591 0.00658 0.71668 D46 0.32834 -0.00139 -0.00275 0.00045 -0.00297 0.32537 D47 -1.95147 0.00008 0.01457 0.00214 0.01773 -1.93374 Item Value Threshold Converged? Maximum Force 0.200686 0.000450 NO RMS Force 0.021233 0.000300 NO Maximum Displacement 0.167302 0.001800 NO RMS Displacement 0.039463 0.001200 NO Predicted change in Energy=-2.107246D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.934013 1.413108 0.178180 2 6 0 -3.730071 2.168440 0.201827 3 6 0 -2.475755 1.542004 0.100626 4 6 0 -2.379194 0.127371 -0.024246 5 6 0 -3.578693 -0.580898 -0.072733 6 6 0 -4.840630 0.042875 0.041761 7 1 0 -1.104648 2.754848 1.209387 8 1 0 -5.879867 1.932362 0.268599 9 1 0 -3.840082 3.257047 0.284844 10 6 0 -1.235361 2.411898 0.147097 11 6 0 -1.141431 -0.668508 -0.137554 12 1 0 -3.566087 -1.662545 -0.190670 13 1 0 -5.723851 -0.589727 0.019313 14 1 0 -1.074294 -1.255435 -1.044228 15 8 0 -0.115101 1.589216 -0.077612 16 16 0 0.519206 0.391236 -0.109039 17 8 0 1.425922 -0.652404 0.250307 18 1 0 -1.194897 -1.381590 0.694393 19 1 0 -1.205648 3.309697 -0.582448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421465 0.000000 3 C 2.462856 1.405693 0.000000 4 C 2.867262 2.458035 1.423412 0.000000 5 C 2.424027 2.767156 2.398591 1.393841 0.000000 6 C 1.380170 2.403537 2.800623 2.463770 1.412333 7 H 4.186608 2.872611 2.140158 3.170167 4.346485 8 H 1.082793 2.163750 3.430535 3.949488 3.424672 9 H 2.146666 1.097297 2.199250 3.467651 3.863419 10 C 3.831263 2.507158 1.515735 2.560621 3.807409 11 C 4.337797 3.855451 2.592973 1.475913 2.439697 12 H 3.386283 3.854529 3.397472 2.154115 1.088131 13 H 2.158803 3.408219 3.886003 3.420944 2.147150 14 H 4.849003 4.508738 3.331733 2.157610 2.769624 15 O 4.828908 3.671729 2.367844 2.695544 4.087284 16 S 5.555566 4.616432 3.215279 2.911622 4.211786 17 O 6.687325 5.877395 4.478941 3.893885 5.015540 18 H 4.696573 4.390039 3.246623 2.048406 2.629083 19 H 4.251624 2.879282 2.281337 3.437440 4.585616 6 7 8 9 10 6 C 0.000000 7 H 4.761902 0.000000 8 H 2.168324 4.936019 0.000000 9 H 3.375069 2.930799 2.432237 0.000000 10 C 4.315244 1.123904 4.670776 2.741865 0.000000 11 C 3.771245 3.678991 5.420540 4.782376 3.094956 12 H 2.141715 5.247115 4.299751 4.950109 4.706109 13 H 1.086632 5.825762 2.539176 4.291476 5.401169 14 H 4.129197 4.600226 5.914312 5.456969 3.859344 15 O 4.973535 1.998567 5.785338 4.097380 1.407936 16 S 5.373262 3.156234 6.592861 5.231770 2.688343 17 O 6.308453 4.351206 7.749574 6.558644 4.059930 18 H 3.968174 4.169351 5.754348 5.355529 3.832979 19 H 4.926952 1.878492 4.946681 2.774024 1.157221 11 12 13 14 15 11 C 0.000000 12 H 2.621047 0.000000 13 H 4.585781 2.418879 0.000000 14 H 1.082150 2.665208 4.815877 0.000000 15 O 2.480779 4.742999 6.017912 3.153798 0.000000 16 S 1.970175 4.573216 6.320960 2.474944 1.355909 17 O 2.596536 5.112241 7.153779 2.879331 2.739917 18 H 1.097033 2.546531 4.646957 1.747359 3.253865 19 H 4.003519 5.518003 5.998482 4.590308 2.098620 16 17 18 19 16 S 0.000000 17 O 1.428443 0.000000 18 H 2.593562 2.756377 0.000000 19 H 3.422960 4.828757 4.861956 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.296909 0.281629 0.072407 2 6 0 -2.213490 1.201818 0.068165 3 6 0 -0.881117 0.757140 0.013259 4 6 0 -0.581771 -0.633595 -0.035210 5 6 0 -1.667058 -1.507904 -0.058229 6 6 0 -3.006830 -1.066270 0.010014 7 1 0 0.283306 2.208990 1.069918 8 1 0 -4.308554 0.663999 0.125403 9 1 0 -2.478951 2.266253 0.092042 10 6 0 0.221647 1.796948 0.026088 11 6 0 0.758580 -1.248735 -0.093363 12 1 0 -1.498367 -2.581198 -0.118340 13 1 0 -3.790360 -1.819160 0.012207 14 1 0 0.924727 -1.865616 -0.966805 15 8 0 1.451506 1.132786 -0.143079 16 16 0 2.250499 0.037984 -0.104261 17 8 0 3.290158 -0.845262 0.319336 18 1 0 0.792528 -1.918606 0.774739 19 1 0 0.136056 2.651224 -0.749829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5123441 0.6569470 0.5271742 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6942383761 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.002588 0.000187 -0.005674 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.118585010880E-01 A.U. after 18 cycles NFock= 17 Conv=0.72D-08 -V/T= 0.9997 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 0.019051613 0.013336863 0.001216658 2 6 -0.004990359 -0.007745833 -0.002072935 3 6 -0.004299912 0.011680001 -0.004017021 4 6 -0.005348712 0.015224776 -0.008503069 5 6 -0.016779432 -0.002568439 0.002040883 6 6 0.007489923 -0.011307695 -0.001494664 7 1 -0.001164763 0.005980365 -0.006951967 8 1 -0.001831603 -0.001099869 -0.000197920 9 1 0.005695672 -0.004896364 0.000096600 10 6 -0.027587926 0.013930773 0.011033872 11 6 0.007770871 0.007654713 0.008799511 12 1 0.000976339 -0.001462543 -0.000231497 13 1 -0.002330214 0.000766980 -0.000203551 14 1 -0.000585887 -0.002680199 -0.005701581 15 8 -0.019168477 0.112684284 -0.006778588 16 16 0.026849274 -0.119825473 -0.007654946 17 8 0.003984680 -0.000714190 0.004086488 18 1 0.012895082 -0.003946334 0.001966386 19 1 -0.000626170 -0.025011815 0.014567341 ------------------------------------------------------------------- Cartesian Forces: Max 0.119825473 RMS 0.023837376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114347926 RMS 0.013191064 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.25D-02 DEPred=-2.11D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 2.8836D+00 1.2530D+00 Trust test= 1.07D+00 RLast= 4.18D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01105 0.01508 0.01801 0.02022 0.02132 Eigenvalues --- 0.02159 0.02262 0.02574 0.02794 0.03055 Eigenvalues --- 0.03553 0.05788 0.06872 0.07510 0.07644 Eigenvalues --- 0.08743 0.09376 0.11123 0.11610 0.11957 Eigenvalues --- 0.12904 0.15918 0.16001 0.16011 0.16121 Eigenvalues --- 0.16124 0.20583 0.21655 0.22025 0.22773 Eigenvalues --- 0.23554 0.24802 0.25287 0.27422 0.29498 Eigenvalues --- 0.30528 0.33452 0.33688 0.33720 0.33799 Eigenvalues --- 0.35889 0.36663 0.38086 0.41104 0.41354 Eigenvalues --- 0.47010 0.48630 0.53403 0.58448 0.73668 Eigenvalues --- 0.95038 RFO step: Lambda=-3.65489928D-02 EMin= 1.10523772D-02 Quartic linear search produced a step of 0.22524. Iteration 1 RMS(Cart)= 0.04982253 RMS(Int)= 0.00343713 Iteration 2 RMS(Cart)= 0.00333489 RMS(Int)= 0.00071356 Iteration 3 RMS(Cart)= 0.00001474 RMS(Int)= 0.00071346 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00071346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68618 -0.01465 -0.00719 -0.05988 -0.06704 2.61914 R2 2.60814 0.00616 0.00194 0.04014 0.04212 2.65026 R3 2.04618 0.00106 -0.00209 -0.00538 -0.00747 2.03871 R4 2.65637 -0.01593 0.01543 -0.03993 -0.02448 2.63189 R5 2.07359 -0.00542 -0.00208 -0.02861 -0.03069 2.04290 R6 2.68986 0.00404 -0.00249 0.05191 0.04949 2.73935 R7 2.86432 -0.00816 0.00591 0.05394 0.06030 2.92463 R8 2.63398 0.01020 -0.00741 0.04235 0.03491 2.66889 R9 2.78907 0.01550 -0.00222 0.08133 0.07881 2.86788 R10 2.66892 -0.00975 -0.00375 -0.03596 -0.03970 2.62922 R11 2.05627 0.00149 -0.00201 -0.00047 -0.00248 2.05379 R12 2.05344 0.00145 -0.00064 0.00142 0.00079 2.05422 R13 2.12387 -0.00488 0.01252 0.03684 0.04936 2.17323 R14 2.66061 0.01495 -0.02009 0.02273 0.00295 2.66356 R15 2.18683 -0.02860 0.04074 -0.26644 -0.22570 1.96113 R16 2.04497 0.00619 0.00134 0.03837 0.03971 2.08467 R17 3.72309 -0.01328 0.00205 -0.01326 -0.01167 3.71142 R18 2.07309 0.00343 -0.00503 0.05125 0.04622 2.11931 R19 2.56230 0.11435 0.03486 0.16104 0.19595 2.75825 R20 2.69937 0.00408 -0.00235 -0.01186 -0.01421 2.68516 A1 2.06223 0.00444 -0.00061 0.02646 0.02597 2.08820 A2 2.07561 -0.00031 -0.00477 -0.01970 -0.02453 2.05108 A3 2.14534 -0.00412 0.00538 -0.00676 -0.00144 2.14390 A4 2.11503 0.00268 -0.00646 -0.01439 -0.02084 2.09419 A5 2.03031 0.00402 -0.00213 0.02219 0.01991 2.05022 A6 2.13770 -0.00669 0.00874 -0.00752 0.00107 2.13877 A7 2.10568 0.00017 0.00455 0.01885 0.02209 2.12777 A8 2.06264 -0.00997 0.00317 -0.00575 -0.00389 2.05875 A9 2.11478 0.00978 -0.00616 -0.01263 -0.01919 2.09558 A10 2.03720 -0.00110 -0.00262 -0.01167 -0.01431 2.02289 A11 2.21373 0.00680 0.00252 -0.01429 -0.01215 2.20158 A12 2.03200 -0.00566 0.00023 0.02646 0.02671 2.05871 A13 2.14324 -0.00352 0.00133 -0.02323 -0.02191 2.12132 A14 2.09314 0.00078 -0.00033 0.01293 0.01258 2.10572 A15 2.04673 0.00275 -0.00098 0.01043 0.00941 2.05614 A16 2.10244 -0.00262 0.00428 0.00478 0.00915 2.11159 A17 2.12354 -0.00069 0.00158 -0.00032 0.00121 2.12475 A18 2.05721 0.00332 -0.00586 -0.00446 -0.01036 2.04684 A19 1.87473 0.00463 -0.01552 0.00194 -0.01524 1.85950 A20 1.88693 0.00182 0.00816 0.04124 0.05008 1.93701 A21 2.03413 -0.00399 0.00029 -0.04791 -0.04900 1.98513 A22 1.80967 0.00653 -0.00398 0.03570 0.03126 1.84093 A23 1.93494 -0.00156 -0.00105 -0.01441 -0.01694 1.91799 A24 1.90952 -0.00597 0.01272 -0.00548 0.00737 1.91689 A25 1.99196 -0.00242 0.00555 0.00082 0.00694 1.99890 A26 1.99952 0.00872 0.00727 0.03371 0.04007 2.03959 A27 1.82495 0.00614 -0.00359 0.06659 0.06370 1.88865 A28 1.82510 -0.00352 -0.01215 -0.04868 -0.06095 1.76415 A29 1.86071 0.00044 0.00133 -0.00196 -0.00360 1.85711 A30 1.96031 -0.01041 0.00178 -0.05529 -0.05535 1.90496 A31 2.67295 -0.03002 -0.00060 -0.06961 -0.07041 2.60255 A32 1.65215 0.00098 -0.00908 0.01619 0.00667 1.65882 A33 1.71700 0.00056 -0.00097 -0.02016 -0.02042 1.69657 A34 2.78368 -0.00165 0.01302 0.00829 0.02109 2.80478 D1 -0.00903 0.00038 -0.00445 -0.00746 -0.01183 -0.02086 D2 3.11445 0.00091 0.00120 0.00884 0.00983 3.12428 D3 3.13116 0.00005 -0.00467 -0.00770 -0.01220 3.11896 D4 -0.02854 0.00057 0.00099 0.00860 0.00946 -0.01908 D5 -0.00189 -0.00010 0.00007 -0.00002 0.00027 -0.00162 D6 3.13891 -0.00028 -0.00008 0.00078 0.00065 3.13956 D7 3.14116 0.00024 0.00030 0.00024 0.00068 -3.14134 D8 -0.00122 0.00006 0.00015 0.00103 0.00107 -0.00016 D9 -0.00372 0.00007 0.01039 0.02540 0.03606 0.03234 D10 -3.13120 0.00152 -0.01417 -0.01252 -0.02803 3.12395 D11 -3.12607 -0.00061 0.00467 0.00777 0.01308 -3.11299 D12 0.02963 0.00084 -0.01989 -0.03015 -0.05100 -0.02138 D13 0.02659 -0.00091 -0.01161 -0.03484 -0.04689 -0.02030 D14 -3.14009 0.00151 -0.00720 -0.00989 -0.01807 3.12503 D15 -3.12953 -0.00256 0.01441 0.00428 0.01865 -3.11088 D16 -0.01303 -0.00014 0.01882 0.02923 0.04747 0.03444 D17 1.27945 -0.00308 0.01336 -0.01472 -0.00116 1.27830 D18 -3.06091 0.00746 0.00547 0.04640 0.05153 -3.00938 D19 -0.90267 -0.00191 0.02837 0.03806 0.06521 -0.83746 D20 -1.84796 -0.00155 -0.01216 -0.05311 -0.06436 -1.91231 D21 0.09487 0.00899 -0.02005 0.00801 -0.01167 0.08319 D22 2.25311 -0.00037 0.00285 -0.00033 0.00200 2.25512 D23 -0.03837 0.00134 0.00763 0.02893 0.03590 -0.00247 D24 3.11714 0.00084 0.00626 0.01757 0.02349 3.14063 D25 3.12564 -0.00100 0.00362 0.00717 0.01007 3.13571 D26 -0.00203 -0.00149 0.00225 -0.00420 -0.00234 -0.00437 D27 -2.10459 -0.00309 0.00342 0.00526 0.00905 -2.09554 D28 -0.00110 -0.00289 -0.00290 -0.03337 -0.03677 -0.03787 D29 2.15220 -0.00624 0.00120 -0.03448 -0.03252 2.11969 D30 1.01198 -0.00062 0.00775 0.02967 0.03787 1.04986 D31 3.11547 -0.00042 0.00143 -0.00896 -0.00794 3.10753 D32 -1.01441 -0.00377 0.00553 -0.01007 -0.00369 -1.01811 D33 0.02681 -0.00086 -0.00183 -0.01152 -0.01350 0.01331 D34 -3.11402 -0.00069 -0.00168 -0.01228 -0.01387 -3.12789 D35 -3.12836 -0.00039 -0.00049 -0.00041 -0.00139 -3.12975 D36 0.01400 -0.00022 -0.00034 -0.00117 -0.00177 0.01223 D37 -0.35633 -0.00326 0.01276 -0.01699 -0.00442 -0.36075 D38 1.63007 0.00575 -0.00313 0.01873 0.01628 1.64636 D39 -2.58800 0.00462 -0.00050 0.01846 0.01713 -2.57087 D40 -0.06908 -0.00070 -0.00538 0.00701 0.00186 -0.06723 D41 2.79551 -0.00157 0.00323 0.01469 0.01805 2.81356 D42 2.12444 -0.00077 -0.00246 -0.00657 -0.01028 2.11416 D43 -1.29416 -0.00164 0.00615 0.00110 0.00592 -1.28824 D44 -2.14790 -0.00728 -0.00713 -0.06351 -0.06851 -2.21641 D45 0.71668 -0.00815 0.00148 -0.05583 -0.05231 0.66437 D46 0.32537 -0.00054 -0.00067 0.00618 0.00546 0.33083 D47 -1.93374 -0.00228 0.00399 0.00389 0.00824 -1.92550 Item Value Threshold Converged? Maximum Force 0.114348 0.000450 NO RMS Force 0.013191 0.000300 NO Maximum Displacement 0.208948 0.001800 NO RMS Displacement 0.050363 0.001200 NO Predicted change in Energy=-2.209518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.919599 1.440974 0.164765 2 6 0 -3.752568 2.187945 0.197069 3 6 0 -2.516100 1.550842 0.126639 4 6 0 -2.402085 0.113269 -0.020769 5 6 0 -3.619668 -0.601139 -0.062620 6 6 0 -4.847217 0.046345 0.035705 7 1 0 -1.126784 2.818517 1.219353 8 1 0 -5.854573 1.973444 0.243453 9 1 0 -3.849725 3.261352 0.280992 10 6 0 -1.243898 2.432011 0.142575 11 6 0 -1.110175 -0.675886 -0.127386 12 1 0 -3.624115 -1.682412 -0.172173 13 1 0 -5.740464 -0.572562 0.008572 14 1 0 -1.001991 -1.253368 -1.061075 15 8 0 -0.091711 1.659505 -0.107183 16 16 0 0.561819 0.354509 -0.125073 17 8 0 1.430069 -0.715403 0.221998 18 1 0 -1.084326 -1.420818 0.710558 19 1 0 -1.281384 3.231868 -0.517595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385991 0.000000 3 C 2.406311 1.392736 0.000000 4 C 2.852209 2.485063 1.449602 0.000000 5 C 2.431409 2.804299 2.425841 1.412316 0.000000 6 C 1.402456 2.410548 2.775947 2.446699 1.391323 7 H 4.170759 2.887461 2.175138 3.237694 4.421761 8 H 1.078838 2.113430 3.367141 3.930615 3.423004 9 H 2.114690 1.081057 2.174447 3.478095 3.884563 10 C 3.807023 2.521104 1.547647 2.597045 3.858288 11 C 4.367855 3.910121 2.645652 1.517618 2.511441 12 H 3.398139 3.890052 3.430878 2.177327 1.086818 13 H 2.180032 3.407001 3.862551 3.408224 2.122182 14 H 4.910175 4.581620 3.400998 2.215897 2.876552 15 O 4.840477 3.711293 2.438061 2.781392 4.190343 16 S 5.595566 4.698851 3.311822 2.975535 4.289756 17 O 6.706081 5.940520 4.551616 3.928236 5.059042 18 H 4.816332 4.517339 3.349881 2.150523 2.774461 19 H 4.112120 2.776198 2.182983 3.350891 4.512929 6 7 8 9 10 6 C 0.000000 7 H 4.788276 0.000000 8 H 2.184407 4.900869 0.000000 9 H 3.375118 2.913938 2.383177 0.000000 10 C 4.322815 1.150024 4.634521 2.738120 0.000000 11 C 3.809685 3.744975 5.446630 4.813912 3.122465 12 H 2.127862 5.332108 4.302670 4.969614 4.763715 13 H 1.087047 5.852474 2.559362 4.283456 5.409669 14 H 4.204515 4.668637 5.971738 5.503946 3.884496 15 O 5.023697 2.043130 5.782048 4.103567 1.409496 16 S 5.420193 3.275698 6.627733 5.298712 2.765549 17 O 6.326079 4.474461 7.765073 6.610165 4.130692 18 H 4.094794 4.269969 5.873198 5.454784 3.897737 19 H 4.813405 1.792136 4.803841 2.689793 1.037787 11 12 13 14 15 11 C 0.000000 12 H 2.708320 0.000000 13 H 4.633436 2.396533 0.000000 14 H 1.103161 2.801742 4.905177 0.000000 15 O 2.547887 4.863179 6.074860 3.197397 0.000000 16 S 1.963997 4.655461 6.371506 2.430405 1.459601 17 O 2.564463 5.160935 7.175130 2.801891 2.839782 18 H 1.121490 2.701513 4.784552 1.781432 3.338019 19 H 3.930919 5.455077 5.885060 4.526674 2.013973 16 17 18 19 16 S 0.000000 17 O 1.420925 0.000000 18 H 2.561222 2.656781 0.000000 19 H 3.439574 4.845609 4.816085 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.294437 0.276471 0.054831 2 6 0 -2.256834 1.195309 0.064262 3 6 0 -0.936020 0.754036 0.043251 4 6 0 -0.599613 -0.654167 -0.028452 5 6 0 -1.691953 -1.549140 -0.049768 6 6 0 -3.006139 -1.094884 -0.001317 7 1 0 0.218843 2.272749 1.087771 8 1 0 -4.301512 0.661433 0.093505 9 1 0 -2.519349 2.243653 0.091534 10 6 0 0.185232 1.820736 0.030837 11 6 0 0.800077 -1.238694 -0.077034 12 1 0 -1.528066 -2.622181 -0.103588 13 1 0 -3.793029 -1.844833 -0.008512 14 1 0 1.015332 -1.837406 -0.978240 15 8 0 1.447357 1.224089 -0.163407 16 16 0 2.293677 0.036313 -0.105383 17 8 0 3.308325 -0.868532 0.307863 18 1 0 0.922239 -1.928933 0.798401 19 1 0 0.039385 2.572053 -0.670058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4276455 0.6455046 0.5159525 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 337.5366533538 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000542 0.000121 -0.003678 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.268446233546E-01 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006923222 -0.014356508 -0.000659046 2 6 0.009537470 -0.001839653 0.001065928 3 6 0.034672024 -0.019312214 -0.011408123 4 6 0.006606362 0.017714246 -0.001363943 5 6 0.013690259 0.002621282 0.000301088 6 6 -0.005890673 0.007133751 0.001040198 7 1 0.000066579 -0.003198121 -0.015875425 8 1 -0.007365824 -0.002732164 -0.000375524 9 1 0.004870724 0.005045827 0.000516140 10 6 -0.035604298 -0.034205706 0.050853434 11 6 -0.007251328 0.013412076 0.008637779 12 1 0.003338792 -0.001474668 -0.000265447 13 1 -0.003923994 0.002948618 0.000152071 14 1 -0.007045019 0.002235317 0.003257350 15 8 0.006089116 0.051736340 -0.003862962 16 16 -0.020876193 -0.048561322 -0.008923479 17 8 0.010451727 -0.005774046 0.008045700 18 1 0.003704656 0.008076839 -0.008452131 19 1 0.001852842 0.020530107 -0.022683609 ------------------------------------------------------------------- Cartesian Forces: Max 0.051736340 RMS 0.016438191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040289879 RMS 0.009015757 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.50D-02 DEPred=-2.21D-02 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 2.8836D+00 1.2909D+00 Trust test= 6.78D-01 RLast= 4.30D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01116 0.01517 0.01820 0.02021 0.02131 Eigenvalues --- 0.02154 0.02260 0.02541 0.02816 0.03055 Eigenvalues --- 0.03556 0.05685 0.06922 0.07547 0.08201 Eigenvalues --- 0.08558 0.10907 0.11296 0.11621 0.12990 Eigenvalues --- 0.15712 0.15895 0.15986 0.16001 0.16068 Eigenvalues --- 0.16612 0.18492 0.22008 0.22536 0.22820 Eigenvalues --- 0.24421 0.24706 0.25408 0.28676 0.29465 Eigenvalues --- 0.31812 0.33649 0.33687 0.33733 0.33992 Eigenvalues --- 0.36521 0.37413 0.38796 0.41283 0.42970 Eigenvalues --- 0.47740 0.49137 0.53437 0.57403 0.66568 Eigenvalues --- 0.77270 RFO step: Lambda=-2.30357425D-02 EMin= 1.11631050D-02 Quartic linear search produced a step of -0.16729. Iteration 1 RMS(Cart)= 0.04138940 RMS(Int)= 0.00138725 Iteration 2 RMS(Cart)= 0.00156950 RMS(Int)= 0.00039372 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00039371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61914 0.01646 0.01121 -0.00813 0.00308 2.62222 R2 2.65026 -0.01203 -0.00705 0.00463 -0.00238 2.64788 R3 2.03871 0.00501 0.00125 0.00977 0.01102 2.04973 R4 2.63189 0.00079 0.00410 -0.05658 -0.05252 2.57937 R5 2.04290 0.00461 0.00513 -0.00773 -0.00259 2.04031 R6 2.73935 -0.03004 -0.00828 -0.06797 -0.07654 2.66281 R7 2.92463 -0.02356 -0.01009 -0.03977 -0.04958 2.87505 R8 2.66889 -0.00755 -0.00584 0.01645 0.01061 2.67950 R9 2.86788 -0.02824 -0.01318 -0.05939 -0.07311 2.79478 R10 2.62922 0.00611 0.00664 -0.01014 -0.00346 2.62575 R11 2.05379 0.00148 0.00042 0.00831 0.00873 2.06252 R12 2.05422 0.00154 -0.00013 0.00679 0.00666 2.06088 R13 2.17323 -0.01593 -0.00826 -0.00774 -0.01600 2.15723 R14 2.66356 0.00456 -0.00049 -0.00471 -0.00462 2.65894 R15 1.96113 0.03019 0.03776 0.11540 0.15316 2.11429 R16 2.08467 -0.00462 -0.00664 0.00665 0.00001 2.08468 R17 3.71142 -0.01863 0.00195 -0.07067 -0.06905 3.64237 R18 2.11931 -0.01159 -0.00773 -0.02413 -0.03186 2.08745 R19 2.75825 0.04029 -0.03278 0.12424 0.09181 2.85006 R20 2.68516 0.01270 0.00238 0.02998 0.03236 2.71752 A1 2.08820 -0.00422 -0.00434 0.00938 0.00500 2.09320 A2 2.05108 0.00828 0.00410 0.01855 0.02267 2.07376 A3 2.14390 -0.00406 0.00024 -0.02793 -0.02767 2.11623 A4 2.09419 0.00294 0.00349 0.00522 0.00862 2.10281 A5 2.05022 0.00394 -0.00333 0.03470 0.03142 2.08164 A6 2.13877 -0.00689 -0.00018 -0.03994 -0.04007 2.09870 A7 2.12777 -0.00430 -0.00370 -0.00063 -0.00439 2.12339 A8 2.05875 -0.00765 0.00065 -0.01974 -0.01896 2.03979 A9 2.09558 0.01206 0.00321 0.02011 0.02353 2.11911 A10 2.02289 0.00845 0.00239 0.02416 0.02682 2.04971 A11 2.20158 0.00453 0.00203 -0.01410 -0.01279 2.18880 A12 2.05871 -0.01298 -0.00447 -0.01012 -0.01418 2.04453 A13 2.12132 0.00276 0.00367 -0.01647 -0.01284 2.10849 A14 2.10572 -0.00482 -0.00210 -0.00041 -0.00250 2.10322 A15 2.05614 0.00205 -0.00157 0.01690 0.01533 2.07147 A16 2.11159 -0.00562 -0.00153 -0.02181 -0.02334 2.08825 A17 2.12475 -0.00197 -0.00020 -0.00824 -0.00845 2.11630 A18 2.04684 0.00759 0.00173 0.03006 0.03179 2.07863 A19 1.85950 0.00330 0.00255 0.02242 0.02396 1.88346 A20 1.93701 0.00055 -0.00838 0.05089 0.04299 1.98000 A21 1.98513 0.00034 0.00820 -0.03581 -0.02743 1.95770 A22 1.84093 0.00234 -0.00523 0.02321 0.01621 1.85715 A23 1.91799 0.00007 0.00283 -0.01176 -0.00841 1.90959 A24 1.91689 -0.00612 -0.00123 -0.04286 -0.04417 1.87272 A25 1.99890 -0.00443 -0.00116 -0.02912 -0.03039 1.96851 A26 2.03959 0.00554 -0.00670 0.03860 0.03098 2.07057 A27 1.88865 -0.00047 -0.01066 0.04538 0.03572 1.92437 A28 1.76415 0.00202 0.01020 -0.00660 0.00437 1.76852 A29 1.85711 0.00091 0.00060 0.00110 0.00210 1.85921 A30 1.90496 -0.00391 0.00926 -0.05845 -0.04918 1.85579 A31 2.60255 -0.02617 0.01178 -0.13316 -0.12073 2.48181 A32 1.65882 0.00201 -0.00112 0.03024 0.02935 1.68817 A33 1.69657 0.00152 0.00342 -0.00548 -0.00186 1.69471 A34 2.80478 -0.00494 -0.00353 -0.04174 -0.04579 2.75898 D1 -0.02086 0.00078 0.00198 0.00032 0.00223 -0.01863 D2 3.12428 0.00088 -0.00164 0.00892 0.00726 3.13154 D3 3.11896 0.00046 0.00204 -0.00008 0.00198 3.12094 D4 -0.01908 0.00056 -0.00158 0.00851 0.00701 -0.01207 D5 -0.00162 0.00000 -0.00004 -0.00082 -0.00074 -0.00236 D6 3.13956 -0.00029 -0.00011 -0.00020 -0.00011 3.13945 D7 -3.14134 0.00033 -0.00011 -0.00044 -0.00054 3.14131 D8 -0.00016 0.00003 -0.00018 0.00018 0.00009 -0.00007 D9 0.03234 -0.00081 -0.00603 0.01067 0.00456 0.03690 D10 3.12395 0.00197 0.00469 0.00505 0.00965 3.13361 D11 -3.11299 -0.00090 -0.00219 0.00178 -0.00037 -3.11336 D12 -0.02138 0.00189 0.00853 -0.00383 0.00473 -0.01665 D13 -0.02030 0.00008 0.00784 -0.02048 -0.01256 -0.03286 D14 3.12503 0.00216 0.00302 0.00017 0.00330 3.12833 D15 -3.11088 -0.00219 -0.00312 -0.01362 -0.01666 -3.12754 D16 0.03444 -0.00012 -0.00794 0.00704 -0.00079 0.03365 D17 1.27830 -0.00027 0.00019 -0.02275 -0.02326 1.25504 D18 -3.00938 0.00461 -0.00862 0.04254 0.03426 -2.97512 D19 -0.83746 -0.00285 -0.01091 -0.00160 -0.01217 -0.84963 D20 -1.91231 0.00199 0.01077 -0.02885 -0.01901 -1.93132 D21 0.08319 0.00687 0.00195 0.03644 0.03851 0.12170 D22 2.25512 -0.00060 -0.00034 -0.00770 -0.00791 2.24720 D23 -0.00247 0.00070 -0.00601 0.01988 0.01397 0.01150 D24 3.14063 0.00050 -0.00393 0.01167 0.00790 -3.13466 D25 3.13571 -0.00117 -0.00168 0.00098 -0.00057 3.13514 D26 -0.00437 -0.00136 0.00039 -0.00723 -0.00664 -0.01101 D27 -2.09554 -0.00547 -0.00151 -0.02350 -0.02440 -2.11994 D28 -0.03787 -0.00197 0.00615 -0.02597 -0.01956 -0.05743 D29 2.11969 -0.00353 0.00544 -0.03844 -0.03235 2.08734 D30 1.04986 -0.00340 -0.00634 -0.00253 -0.00866 1.04120 D31 3.10753 0.00011 0.00133 -0.00500 -0.00381 3.10371 D32 -1.01811 -0.00146 0.00062 -0.01747 -0.01660 -1.03471 D33 0.01331 -0.00074 0.00226 -0.01033 -0.00786 0.00545 D34 -3.12789 -0.00045 0.00232 -0.01092 -0.00846 -3.13635 D35 -3.12975 -0.00056 0.00023 -0.00236 -0.00191 -3.13166 D36 0.01223 -0.00027 0.00030 -0.00295 -0.00251 0.00972 D37 -0.36075 -0.00136 0.00074 -0.01076 -0.01042 -0.37117 D38 1.64636 0.00409 -0.00272 0.05307 0.05073 1.69709 D39 -2.57087 0.00236 -0.00287 0.03035 0.02746 -2.54341 D40 -0.06723 -0.00138 -0.00031 0.00557 0.00584 -0.06139 D41 2.81356 -0.00489 -0.00302 -0.02821 -0.03102 2.78254 D42 2.11416 -0.00219 0.00172 -0.01343 -0.01104 2.10312 D43 -1.28824 -0.00570 -0.00099 -0.04721 -0.04789 -1.33613 D44 -2.21641 -0.00163 0.01146 -0.03568 -0.02355 -2.23996 D45 0.66437 -0.00514 0.00875 -0.06946 -0.06041 0.60397 D46 0.33083 -0.00158 -0.00091 -0.01420 -0.01414 0.31669 D47 -1.92550 -0.00296 -0.00138 -0.00435 -0.00548 -1.93098 Item Value Threshold Converged? Maximum Force 0.040290 0.000450 NO RMS Force 0.009016 0.000300 NO Maximum Displacement 0.173651 0.001800 NO RMS Displacement 0.041536 0.001200 NO Predicted change in Energy=-1.341081D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.887320 1.425098 0.162855 2 6 0 -3.709035 2.157119 0.198675 3 6 0 -2.500141 1.527131 0.129671 4 6 0 -2.401958 0.129814 -0.023396 5 6 0 -3.611103 -0.609738 -0.062822 6 6 0 -4.840471 0.030757 0.032585 7 1 0 -1.150028 2.815939 1.226233 8 1 0 -5.832514 1.951697 0.239098 9 1 0 -3.757833 3.231835 0.289919 10 6 0 -1.261604 2.409999 0.165138 11 6 0 -1.139898 -0.634698 -0.123220 12 1 0 -3.593163 -1.695425 -0.173265 13 1 0 -5.752926 -0.565868 0.004100 14 1 0 -1.063416 -1.212711 -1.059717 15 8 0 -0.071449 1.716683 -0.122335 16 16 0 0.527251 0.332508 -0.138030 17 8 0 1.370627 -0.760848 0.263557 18 1 0 -1.068318 -1.364321 0.703058 19 1 0 -1.331198 3.264021 -0.554300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387622 0.000000 3 C 2.389589 1.364944 0.000000 4 C 2.808821 2.422340 1.409100 0.000000 5 C 2.412513 2.780911 2.416092 1.417930 0.000000 6 C 1.401197 2.414363 2.779515 2.441166 1.389489 7 H 4.127052 2.835214 2.164781 3.216234 4.410647 8 H 1.084671 2.133775 3.361092 3.893184 3.403935 9 H 2.134523 1.079686 2.124496 3.399867 3.860523 10 C 3.757107 2.460689 1.521410 2.556403 3.832874 11 C 4.285764 3.807667 2.566656 1.478932 2.472069 12 H 3.394920 3.872190 3.416333 2.184703 1.091437 13 H 2.176792 3.410280 3.870016 3.422531 2.143317 14 H 4.803641 4.465267 3.314447 2.160563 2.801443 15 O 4.833112 3.678188 2.449078 2.821207 4.236145 16 S 5.531896 4.624792 3.265562 2.938450 4.244934 17 O 6.629510 5.858474 4.498402 3.886903 4.994697 18 H 4.759985 4.430387 3.277100 2.130439 2.760747 19 H 4.067180 2.728794 2.202506 3.354346 4.521673 6 7 8 9 10 6 C 0.000000 7 H 4.775081 0.000000 8 H 2.171822 4.862821 0.000000 9 H 3.388986 2.801838 2.438368 0.000000 10 C 4.299610 1.141559 4.594424 2.630996 0.000000 11 C 3.763156 3.705134 5.370416 4.687680 3.060743 12 H 2.139592 5.317885 4.299562 4.951721 4.733412 13 H 1.090572 5.840967 2.529762 4.299377 5.390148 14 H 4.123770 4.632827 5.868961 5.369860 3.829306 15 O 5.060624 2.047029 5.777174 4.006877 1.407053 16 S 5.378904 3.292705 6.573479 5.191453 2.758240 17 O 6.265598 4.480385 7.696996 6.499486 4.122208 18 H 4.077366 4.213663 5.823126 5.341238 3.817356 19 H 4.807643 1.844965 4.755368 2.569494 1.118833 11 12 13 14 15 11 C 0.000000 12 H 2.673229 0.000000 13 H 4.615298 2.443754 0.000000 14 H 1.103167 2.723679 4.851970 0.000000 15 O 2.582746 4.903829 6.124150 3.231724 0.000000 16 S 1.927458 4.592555 6.345700 2.401548 1.508187 17 O 2.543275 5.069858 7.130943 2.807099 2.892517 18 H 1.104630 2.693030 4.803293 1.769290 3.341797 19 H 3.927141 5.464227 5.876355 4.513124 2.041523 16 17 18 19 16 S 0.000000 17 O 1.438048 0.000000 18 H 2.476388 2.550646 0.000000 19 H 3.495838 4.916129 4.803291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.254814 0.278966 0.058060 2 6 0 -2.202021 1.182773 0.073923 3 6 0 -0.910489 0.741800 0.050236 4 6 0 -0.598668 -0.629721 -0.034966 5 6 0 -1.680747 -1.545827 -0.054463 6 6 0 -2.994625 -1.096409 -0.005162 7 1 0 0.206811 2.269308 1.101253 8 1 0 -4.270217 0.658353 0.097227 9 1 0 -2.414924 2.240525 0.113340 10 6 0 0.178993 1.803701 0.059335 11 6 0 0.766400 -1.196802 -0.082369 12 1 0 -1.496297 -2.619976 -0.112924 13 1 0 -3.805376 -1.825720 -0.016777 14 1 0 0.948052 -1.798039 -0.989282 15 8 0 1.465912 1.287503 -0.179783 16 16 0 2.267669 0.011382 -0.122079 17 8 0 3.258923 -0.921537 0.341667 18 1 0 0.931424 -1.869016 0.778505 19 1 0 -0.005028 2.603853 -0.700718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4110666 0.6597333 0.5249984 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7304690671 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001914 -0.000118 0.002391 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.414120730179E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011966672 -0.007272910 -0.000121470 2 6 -0.024487618 0.014453003 0.003341299 3 6 0.049303119 -0.011317231 -0.009709163 4 6 -0.006851296 -0.004966219 0.000462822 5 6 0.009679538 -0.000198370 -0.000965293 6 6 -0.004596299 0.004405661 0.000692625 7 1 0.000678090 -0.002725306 -0.013846483 8 1 -0.003337192 -0.001466315 -0.000352028 9 1 -0.001154162 0.007199002 0.000739656 10 6 -0.021163612 0.003190587 0.021883413 11 6 0.011798953 0.004132593 0.000296631 12 1 0.002474710 0.001424181 0.000162311 13 1 -0.000517628 0.002553912 0.000159478 14 1 -0.004367716 -0.001331784 0.000558205 15 8 0.009263900 0.032377509 -0.001808078 16 16 -0.010895286 -0.036668126 -0.010532545 17 8 0.001886153 0.004262132 0.006856445 18 1 0.000853603 -0.000549071 -0.000794613 19 1 0.003399415 -0.007503249 0.002976788 ------------------------------------------------------------------- Cartesian Forces: Max 0.049303119 RMS 0.011943857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041083205 RMS 0.006325806 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -1.46D-02 DEPred=-1.34D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 2.8836D+00 9.9951D-01 Trust test= 1.09D+00 RLast= 3.33D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01146 0.01526 0.01874 0.02025 0.02139 Eigenvalues --- 0.02153 0.02265 0.02510 0.02841 0.03059 Eigenvalues --- 0.03540 0.05292 0.05940 0.06997 0.07520 Eigenvalues --- 0.08497 0.09967 0.11585 0.11893 0.13068 Eigenvalues --- 0.13973 0.15949 0.16001 0.16032 0.16197 Eigenvalues --- 0.16804 0.21972 0.22213 0.22748 0.23506 Eigenvalues --- 0.24574 0.25260 0.25539 0.29244 0.29604 Eigenvalues --- 0.33089 0.33656 0.33689 0.33754 0.35635 Eigenvalues --- 0.37197 0.37469 0.40614 0.41773 0.45257 Eigenvalues --- 0.48815 0.49210 0.53376 0.55738 0.61755 Eigenvalues --- 0.76430 RFO step: Lambda=-1.98561105D-02 EMin= 1.14628717D-02 Quartic linear search produced a step of 0.21964. Iteration 1 RMS(Cart)= 0.04566423 RMS(Int)= 0.00307227 Iteration 2 RMS(Cart)= 0.00393520 RMS(Int)= 0.00106178 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00106174 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62222 0.01254 0.00068 0.00397 0.00467 2.62690 R2 2.64788 -0.00379 -0.00052 0.01191 0.01142 2.65930 R3 2.04973 0.00217 0.00242 0.01163 0.01405 2.06378 R4 2.57937 0.04108 -0.01154 0.15464 0.14309 2.72246 R5 2.04031 0.00728 -0.00057 0.00881 0.00824 2.04855 R6 2.66281 0.00139 -0.01681 -0.03338 -0.05105 2.61177 R7 2.87505 -0.00790 -0.01089 -0.02090 -0.03103 2.84402 R8 2.67950 -0.00521 0.00233 0.02266 0.02496 2.70446 R9 2.79478 -0.00061 -0.01606 -0.02108 -0.03878 2.75599 R10 2.62575 0.00911 -0.00076 0.00232 0.00156 2.62732 R11 2.06252 -0.00139 0.00192 0.00149 0.00341 2.06592 R12 2.06088 -0.00097 0.00146 0.00118 0.00264 2.06353 R13 2.15723 -0.01377 -0.00351 -0.03346 -0.03698 2.12026 R14 2.65894 0.00782 -0.00101 0.03556 0.03631 2.69526 R15 2.11429 -0.00785 0.03364 -0.05994 -0.02630 2.08799 R16 2.08468 -0.00008 0.00000 0.01995 0.01995 2.10464 R17 3.64237 -0.01000 -0.01517 -0.08596 -0.10211 3.54026 R18 2.08745 -0.00018 -0.00700 0.03504 0.02805 2.11550 R19 2.85006 0.02701 0.02017 0.14655 0.16780 3.01786 R20 2.71752 -0.00022 0.00711 0.00687 0.01398 2.73149 A1 2.09320 -0.00306 0.00110 0.00359 0.00456 2.09775 A2 2.07376 0.00453 0.00498 0.02879 0.03383 2.10759 A3 2.11623 -0.00148 -0.00608 -0.03238 -0.03839 2.07784 A4 2.10281 -0.00195 0.00189 -0.01024 -0.00852 2.09429 A5 2.08164 0.00013 0.00690 0.02770 0.03468 2.11632 A6 2.09870 0.00182 -0.00880 -0.01747 -0.02619 2.07251 A7 2.12339 -0.00729 -0.00096 -0.02778 -0.02907 2.09432 A8 2.03979 0.00221 -0.00416 0.00292 -0.00120 2.03859 A9 2.11911 0.00517 0.00517 0.02541 0.03075 2.14986 A10 2.04971 0.00248 0.00589 0.02006 0.02683 2.07653 A11 2.18880 0.00188 -0.00281 -0.01621 -0.02129 2.16750 A12 2.04453 -0.00438 -0.00311 -0.00408 -0.00594 2.03859 A13 2.10849 0.00607 -0.00282 0.00740 0.00436 2.11285 A14 2.10322 -0.00561 -0.00055 -0.02161 -0.02206 2.08116 A15 2.07147 -0.00046 0.00337 0.01420 0.01766 2.08914 A16 2.08825 0.00377 -0.00513 0.00698 0.00170 2.08995 A17 2.11630 -0.00438 -0.00186 -0.02921 -0.03099 2.08532 A18 2.07863 0.00061 0.00698 0.02223 0.02928 2.10792 A19 1.88346 0.00347 0.00526 0.03838 0.04060 1.92405 A20 1.98000 0.00049 0.00944 0.05198 0.06290 2.04290 A21 1.95770 0.00085 -0.00603 -0.02634 -0.03214 1.92555 A22 1.85715 0.00067 0.00356 0.01223 0.01069 1.86784 A23 1.90959 -0.00055 -0.00185 -0.01575 -0.01706 1.89253 A24 1.87272 -0.00497 -0.00970 -0.06029 -0.06985 1.80287 A25 1.96851 -0.00128 -0.00667 -0.02693 -0.03366 1.93485 A26 2.07057 -0.00055 0.00680 0.02524 0.02897 2.09954 A27 1.92437 -0.00067 0.00785 0.04053 0.05058 1.97495 A28 1.76852 0.00270 0.00096 0.01447 0.01712 1.78564 A29 1.85921 -0.00060 0.00046 -0.00964 -0.00918 1.85002 A30 1.85579 0.00064 -0.01080 -0.05080 -0.06157 1.79422 A31 2.48181 -0.01376 -0.02652 -0.15658 -0.18025 2.30156 A32 1.68817 0.00587 0.00645 0.06143 0.06808 1.75625 A33 1.69471 0.00028 -0.00041 -0.01066 -0.01117 1.68354 A34 2.75898 -0.00867 -0.01006 -0.09204 -0.10299 2.65599 D1 -0.01863 0.00056 0.00049 0.00775 0.00804 -0.01059 D2 3.13154 0.00048 0.00159 0.00970 0.01115 -3.14049 D3 3.12094 0.00042 0.00044 0.00604 0.00639 3.12734 D4 -0.01207 0.00034 0.00154 0.00800 0.00951 -0.00256 D5 -0.00236 0.00006 -0.00016 -0.00091 -0.00102 -0.00338 D6 3.13945 -0.00013 -0.00003 -0.00233 -0.00214 3.13731 D7 3.14131 0.00019 -0.00012 0.00076 0.00051 -3.14137 D8 -0.00007 0.00001 0.00002 -0.00065 -0.00061 -0.00068 D9 0.03690 -0.00084 0.00100 -0.00407 -0.00296 0.03394 D10 3.13361 0.00127 0.00212 0.01039 0.01203 -3.13755 D11 -3.11336 -0.00076 -0.00008 -0.00582 -0.00569 -3.11906 D12 -0.01665 0.00135 0.00104 0.00864 0.00929 -0.00736 D13 -0.03286 0.00044 -0.00276 -0.00638 -0.00910 -0.04197 D14 3.12833 0.00158 0.00073 0.00816 0.00848 3.13681 D15 -3.12754 -0.00167 -0.00366 -0.02083 -0.02414 3.13150 D16 0.03365 -0.00053 -0.00017 -0.00630 -0.00655 0.02710 D17 1.25504 -0.00033 -0.00511 -0.02855 -0.03566 1.21937 D18 -2.97512 0.00308 0.00752 0.04267 0.05082 -2.92430 D19 -0.84963 -0.00247 -0.00267 -0.01824 -0.02076 -0.87039 D20 -1.93132 0.00143 -0.00417 -0.01560 -0.02183 -1.95315 D21 0.12170 0.00484 0.00846 0.05562 0.06465 0.18636 D22 2.24720 -0.00071 -0.00174 -0.00528 -0.00693 2.24027 D23 0.01150 0.00035 0.00307 0.01368 0.01678 0.02828 D24 -3.13466 0.00035 0.00173 0.00964 0.01149 -3.12317 D25 3.13514 -0.00063 -0.00012 0.00020 0.00027 3.13541 D26 -0.01101 -0.00063 -0.00146 -0.00384 -0.00502 -0.01603 D27 -2.11994 -0.00392 -0.00536 -0.04157 -0.04548 -2.16542 D28 -0.05743 -0.00171 -0.00430 -0.02500 -0.02873 -0.08615 D29 2.08734 -0.00185 -0.00710 -0.03947 -0.04531 2.04203 D30 1.04120 -0.00285 -0.00190 -0.02732 -0.02858 1.01262 D31 3.10371 -0.00064 -0.00084 -0.01075 -0.01183 3.09188 D32 -1.03471 -0.00079 -0.00365 -0.02523 -0.02841 -1.06312 D33 0.00545 -0.00033 -0.00173 -0.00917 -0.01069 -0.00524 D34 -3.13635 -0.00015 -0.00186 -0.00779 -0.00956 3.13727 D35 -3.13166 -0.00032 -0.00042 -0.00511 -0.00527 -3.13693 D36 0.00972 -0.00014 -0.00055 -0.00374 -0.00415 0.00558 D37 -0.37117 -0.00144 -0.00229 -0.01406 -0.01783 -0.38900 D38 1.69709 0.00354 0.01114 0.07081 0.08215 1.77924 D39 -2.54341 0.00081 0.00603 0.02920 0.03507 -2.50834 D40 -0.06139 0.00031 0.00128 0.01143 0.01438 -0.04701 D41 2.78254 -0.00591 -0.00681 -0.06638 -0.07291 2.70963 D42 2.10312 0.00046 -0.00242 0.00352 0.00250 2.10563 D43 -1.33613 -0.00576 -0.01052 -0.07429 -0.08478 -1.42091 D44 -2.23996 0.00107 -0.00517 -0.01802 -0.02108 -2.26105 D45 0.60397 -0.00515 -0.01327 -0.09583 -0.10837 0.49560 D46 0.31669 -0.00057 -0.00311 -0.01907 -0.01976 0.29693 D47 -1.93098 -0.00218 -0.00120 0.01361 0.01267 -1.91831 Item Value Threshold Converged? Maximum Force 0.041083 0.000450 NO RMS Force 0.006326 0.000300 NO Maximum Displacement 0.167648 0.001800 NO RMS Displacement 0.045109 0.001200 NO Predicted change in Energy=-1.209337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.906136 1.419037 0.162022 2 6 0 -3.737824 2.171045 0.205492 3 6 0 -2.456783 1.516724 0.126033 4 6 0 -2.390018 0.145535 -0.033816 5 6 0 -3.605811 -0.608777 -0.065680 6 6 0 -4.842465 0.019677 0.027643 7 1 0 -1.121985 2.830433 1.214467 8 1 0 -5.883497 1.900903 0.234585 9 1 0 -3.766738 3.249690 0.309615 10 6 0 -1.239147 2.399248 0.185284 11 6 0 -1.145490 -0.608608 -0.130615 12 1 0 -3.557350 -1.695512 -0.174460 13 1 0 -5.767396 -0.560042 -0.001199 14 1 0 -1.117307 -1.208606 -1.068481 15 8 0 0.009904 1.805399 -0.163219 16 16 0 0.500054 0.285575 -0.178928 17 8 0 1.293996 -0.806945 0.336207 18 1 0 -1.006715 -1.338419 0.706843 19 1 0 -1.333789 3.232635 -0.533988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390093 0.000000 3 C 2.451565 1.440665 0.000000 4 C 2.826838 2.444696 1.382088 0.000000 5 C 2.419655 2.796136 2.423793 1.431138 0.000000 6 C 1.407239 2.424922 2.818211 2.456443 1.390316 7 H 4.173665 2.880180 2.166150 3.220993 4.431291 8 H 1.092105 2.162808 3.449891 3.918896 3.402427 9 H 2.161319 1.084045 2.180105 3.413075 3.880015 10 C 3.795809 2.509157 1.504991 2.540026 3.835661 11 C 4.282458 3.815709 2.510457 1.458408 2.461178 12 H 3.410698 3.889370 3.408812 2.184468 1.093240 13 H 2.164524 3.408917 3.910153 3.450447 2.163095 14 H 4.772198 4.462304 3.263201 2.126975 2.749192 15 O 4.941914 3.783531 2.500309 2.920876 4.348696 16 S 5.534246 4.654287 3.217392 2.897099 4.203667 17 O 6.589915 5.848480 4.417233 3.823100 4.920253 18 H 4.806857 4.475113 3.254515 2.159681 2.807929 19 H 4.066353 2.730052 2.154320 3.300905 4.487521 6 7 8 9 10 6 C 0.000000 7 H 4.811536 0.000000 8 H 2.159996 4.949363 0.000000 9 H 3.416092 2.826527 2.511081 0.000000 10 C 4.321008 1.121992 4.671270 2.669724 0.000000 11 C 3.753320 3.692805 5.373986 4.685212 3.025850 12 H 2.152728 5.323937 4.302613 4.973248 4.719167 13 H 1.091971 5.878181 2.474938 4.314313 5.412689 14 H 4.072710 4.639581 5.838115 5.366101 3.821438 15 O 5.174043 2.056669 5.907584 4.070943 1.426268 16 S 5.353119 3.323984 6.597727 5.218253 2.761356 17 O 6.199570 4.454080 7.671973 6.485987 4.088920 18 H 4.125374 4.201226 5.873604 5.369009 3.781032 19 H 4.790546 1.806578 4.802505 2.575111 1.104917 11 12 13 14 15 11 C 0.000000 12 H 2.645818 0.000000 13 H 4.623972 2.490706 0.000000 14 H 1.113725 2.643891 4.814878 0.000000 15 O 2.676458 4.998180 6.244898 3.342802 0.000000 16 S 1.873423 4.515224 6.326735 2.374813 1.596984 17 O 2.491656 4.958416 7.073758 2.819373 2.953415 18 H 1.119472 2.722121 4.875579 1.783495 3.416740 19 H 3.866952 5.418497 5.858765 4.478523 1.994990 16 17 18 19 16 S 0.000000 17 O 1.445444 0.000000 18 H 2.385854 2.390211 0.000000 19 H 3.489156 4.897009 4.747754 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.270674 0.271528 0.062275 2 6 0 -2.231580 1.194485 0.090423 3 6 0 -0.864521 0.741171 0.056165 4 6 0 -0.586584 -0.608880 -0.045231 5 6 0 -1.672478 -1.540920 -0.062345 6 6 0 -2.992016 -1.105815 -0.012539 7 1 0 0.232587 2.285247 1.107064 8 1 0 -4.311260 0.600723 0.101067 9 1 0 -2.426458 2.259265 0.148911 10 6 0 0.203123 1.801171 0.095300 11 6 0 0.759940 -1.167029 -0.093142 12 1 0 -1.456959 -2.610880 -0.124877 13 1 0 -3.817138 -1.820849 -0.029910 14 1 0 0.897964 -1.791990 -1.004601 15 8 0 1.534767 1.392120 -0.210715 16 16 0 2.250802 -0.034295 -0.156026 17 8 0 3.191313 -0.971478 0.415319 18 1 0 0.991362 -1.833603 0.775961 19 1 0 -0.002832 2.581408 -0.659455 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3396737 0.6623407 0.5248302 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 337.7740997673 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001467 0.000391 0.002498 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.497806733319E-01 A.U. after 18 cycles NFock= 17 Conv=0.75D-08 -V/T= 0.9986 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 0.003640210 0.006001120 0.000642002 2 6 0.013977864 -0.015654798 -0.000054798 3 6 -0.013095336 0.019520502 -0.002027945 4 6 -0.018630071 -0.007845392 0.005096290 5 6 -0.000893274 0.004440640 -0.001513728 6 6 0.006726189 -0.003374770 -0.000335287 7 1 0.000740226 -0.003198154 -0.005214702 8 1 0.002230341 0.000272920 -0.000285134 9 1 -0.000966444 0.000742447 0.000046251 10 6 -0.006264491 0.004019311 0.010132564 11 6 0.018211558 -0.010057168 -0.001714617 12 1 0.000548453 0.002766337 0.000454133 13 1 0.002083694 0.000423160 0.000037450 14 1 -0.002166672 -0.001512909 0.002406689 15 8 -0.001972286 -0.000366129 0.006896194 16 16 -0.001297557 -0.006545567 -0.019339485 17 8 0.002557497 0.007050114 0.010169572 18 1 -0.006408555 0.000649599 -0.003320354 19 1 0.000978655 0.002668735 -0.002075096 ------------------------------------------------------------------- Cartesian Forces: Max 0.019520502 RMS 0.007156752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021614259 RMS 0.004217061 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -8.37D-03 DEPred=-1.21D-02 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 2.8836D+00 1.3423D+00 Trust test= 6.92D-01 RLast= 4.47D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01170 0.01542 0.01962 0.02033 0.02150 Eigenvalues --- 0.02153 0.02274 0.02486 0.02849 0.03055 Eigenvalues --- 0.03517 0.04910 0.05656 0.06929 0.07456 Eigenvalues --- 0.08328 0.11173 0.11877 0.12538 0.13260 Eigenvalues --- 0.13584 0.15984 0.16001 0.16048 0.16280 Eigenvalues --- 0.19573 0.22013 0.22264 0.22771 0.23674 Eigenvalues --- 0.24545 0.25251 0.26290 0.29229 0.29704 Eigenvalues --- 0.33507 0.33665 0.33687 0.33806 0.36754 Eigenvalues --- 0.37180 0.38006 0.40699 0.42412 0.44394 Eigenvalues --- 0.48482 0.49172 0.52989 0.58153 0.64931 Eigenvalues --- 0.75981 RFO step: Lambda=-6.03042464D-03 EMin= 1.16994048D-02 Quartic linear search produced a step of -0.14910. Iteration 1 RMS(Cart)= 0.02733337 RMS(Int)= 0.00140046 Iteration 2 RMS(Cart)= 0.00127294 RMS(Int)= 0.00046404 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00046404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62690 -0.00841 -0.00070 -0.00957 -0.01026 2.61664 R2 2.65930 0.00085 -0.00170 0.00221 0.00052 2.65982 R3 2.06378 -0.00189 -0.00209 -0.00018 -0.00227 2.06151 R4 2.72246 -0.02161 -0.02133 -0.01426 -0.03559 2.68687 R5 2.04855 0.00077 -0.00123 0.00723 0.00600 2.05455 R6 2.61177 0.01036 0.00761 0.00968 0.01720 2.62896 R7 2.84402 -0.00513 0.00463 -0.01040 -0.00606 2.83796 R8 2.70446 -0.00932 -0.00372 -0.01595 -0.01968 2.68478 R9 2.75599 0.01365 0.00578 0.02101 0.02699 2.78298 R10 2.62732 -0.00827 -0.00023 -0.01194 -0.01217 2.61515 R11 2.06592 -0.00277 -0.00051 -0.00748 -0.00799 2.05794 R12 2.06353 -0.00199 -0.00039 -0.00504 -0.00543 2.05809 R13 2.12026 -0.00594 0.00551 -0.03049 -0.02498 2.09528 R14 2.69526 -0.00041 -0.00541 0.02144 0.01571 2.71097 R15 2.08799 0.00328 0.00392 0.00975 0.01367 2.10166 R16 2.10464 -0.00127 -0.00297 0.00449 0.00151 2.10615 R17 3.54026 0.00288 0.01522 -0.02071 -0.00515 3.53511 R18 2.11550 -0.00370 -0.00418 -0.01563 -0.01981 2.09568 R19 3.01786 0.00271 -0.02502 0.04032 0.01534 3.03321 R20 2.73149 -0.00030 -0.00208 -0.00062 -0.00270 2.72879 A1 2.09775 -0.00014 -0.00068 -0.00343 -0.00410 2.09365 A2 2.10759 -0.00118 -0.00504 0.00792 0.00287 2.11046 A3 2.07784 0.00132 0.00572 -0.00449 0.00123 2.07907 A4 2.09429 0.00194 0.00127 0.00588 0.00713 2.10142 A5 2.11632 -0.00194 -0.00517 -0.00090 -0.00608 2.11025 A6 2.07251 0.00000 0.00390 -0.00489 -0.00099 2.07152 A7 2.09432 0.00046 0.00433 -0.00736 -0.00304 2.09128 A8 2.03859 -0.00302 0.00018 -0.00977 -0.00956 2.02904 A9 2.14986 0.00259 -0.00458 0.01801 0.01301 2.16287 A10 2.07653 -0.00112 -0.00400 0.00527 0.00112 2.07766 A11 2.16750 0.00030 0.00317 -0.00211 0.00128 2.16878 A12 2.03859 0.00081 0.00089 -0.00297 -0.00218 2.03641 A13 2.11285 -0.00168 -0.00065 -0.00197 -0.00264 2.11020 A14 2.08116 0.00015 0.00329 -0.01137 -0.00808 2.07308 A15 2.08914 0.00153 -0.00263 0.01340 0.01076 2.09990 A16 2.08995 0.00056 -0.00025 0.00232 0.00207 2.09202 A17 2.08532 0.00049 0.00462 -0.00785 -0.00324 2.08208 A18 2.10792 -0.00105 -0.00437 0.00553 0.00116 2.10908 A19 1.92405 0.00190 -0.00605 0.02176 0.01633 1.94038 A20 2.04290 -0.00388 -0.00938 -0.00178 -0.01163 2.03127 A21 1.92555 0.00186 0.00479 0.00555 0.00998 1.93554 A22 1.86784 0.00013 -0.00159 -0.00314 -0.00387 1.86397 A23 1.89253 -0.00017 0.00254 0.00039 0.00266 1.89519 A24 1.80287 0.00018 0.01041 -0.02555 -0.01509 1.78778 A25 1.93485 0.00197 0.00502 -0.01112 -0.00586 1.92899 A26 2.09954 -0.00630 -0.00432 -0.01515 -0.01852 2.08102 A27 1.97495 -0.00436 -0.00754 -0.01414 -0.02231 1.95264 A28 1.78564 0.00298 -0.00255 0.03054 0.02742 1.81306 A29 1.85002 -0.00150 0.00137 -0.01406 -0.01339 1.83663 A30 1.79422 0.00830 0.00918 0.02826 0.03724 1.83146 A31 2.30156 0.00609 0.02688 -0.03382 -0.00665 2.29491 A32 1.75625 0.00125 -0.01015 0.03041 0.01922 1.77547 A33 1.68354 0.00686 0.00166 0.02392 0.02299 1.70654 A34 2.65599 -0.01340 0.01535 -0.12042 -0.10419 2.55180 D1 -0.01059 0.00023 -0.00120 0.01078 0.00963 -0.00096 D2 -3.14049 0.00005 -0.00166 0.00205 0.00040 -3.14009 D3 3.12734 0.00024 -0.00095 0.01192 0.01102 3.13836 D4 -0.00256 0.00006 -0.00142 0.00319 0.00179 -0.00077 D5 -0.00338 -0.00001 0.00015 0.00085 0.00106 -0.00232 D6 3.13731 -0.00013 0.00032 -0.00217 -0.00184 3.13547 D7 -3.14137 -0.00002 -0.00008 -0.00029 -0.00031 3.14151 D8 -0.00068 -0.00013 0.00009 -0.00332 -0.00321 -0.00389 D9 0.03394 -0.00056 0.00044 -0.02254 -0.02204 0.01190 D10 -3.13755 0.00043 -0.00179 0.00977 0.00785 -3.12970 D11 -3.11906 -0.00040 0.00085 -0.01401 -0.01304 -3.13210 D12 -0.00736 0.00059 -0.00139 0.01831 0.01684 0.00948 D13 -0.04197 0.00051 0.00136 0.02156 0.02286 -0.01911 D14 3.13681 0.00047 -0.00126 0.01550 0.01438 -3.13200 D15 3.13150 -0.00044 0.00360 -0.01237 -0.00901 3.12250 D16 0.02710 -0.00048 0.00098 -0.01843 -0.01749 0.00960 D17 1.21937 0.00093 0.00532 -0.00575 -0.00012 1.21926 D18 -2.92430 -0.00026 -0.00758 0.00694 -0.00064 -2.92494 D19 -0.87039 -0.00125 0.00310 -0.02363 -0.02075 -0.89114 D20 -1.95315 0.00191 0.00325 0.02719 0.03081 -1.92235 D21 0.18636 0.00072 -0.00964 0.03988 0.03029 0.21665 D22 2.24027 -0.00027 0.00103 0.00932 0.01017 2.25044 D23 0.02828 -0.00030 -0.00250 -0.00979 -0.01226 0.01602 D24 -3.12317 -0.00008 -0.00171 -0.00300 -0.00468 -3.12785 D25 3.13541 -0.00028 -0.00004 -0.00418 -0.00435 3.13107 D26 -0.01603 -0.00006 0.00075 0.00262 0.00323 -0.01280 D27 -2.16542 -0.00254 0.00678 -0.03470 -0.02834 -2.19376 D28 -0.08615 -0.00146 0.00428 -0.01370 -0.00969 -0.09585 D29 2.04203 0.00092 0.00676 0.00056 0.00691 2.04895 D30 1.01262 -0.00254 0.00426 -0.04080 -0.03671 0.97591 D31 3.09188 -0.00146 0.00176 -0.01980 -0.01806 3.07383 D32 -1.06312 0.00093 0.00424 -0.00555 -0.00145 -1.06457 D33 -0.00524 -0.00008 0.00159 -0.00159 0.00001 -0.00522 D34 3.13727 0.00003 0.00143 0.00148 0.00296 3.14023 D35 -3.13693 -0.00030 0.00079 -0.00828 -0.00758 3.13868 D36 0.00558 -0.00018 0.00062 -0.00521 -0.00463 0.00095 D37 -0.38900 -0.00062 0.00266 -0.01430 -0.01191 -0.40092 D38 1.77924 -0.00076 -0.01225 0.01082 -0.00171 1.77753 D39 -2.50834 -0.00082 -0.00523 -0.00131 -0.00682 -2.51516 D40 -0.04701 0.00264 -0.00214 0.02178 0.01944 -0.02757 D41 2.70963 -0.00811 0.01087 -0.08960 -0.07990 2.62973 D42 2.10563 0.00371 -0.00037 0.02300 0.02252 2.12815 D43 -1.42091 -0.00705 0.01264 -0.08837 -0.07682 -1.49773 D44 -2.26105 0.00566 0.00314 0.02656 0.03010 -2.23094 D45 0.49560 -0.00509 0.01616 -0.08481 -0.06924 0.42636 D46 0.29693 -0.00034 0.00295 -0.01068 -0.00779 0.28914 D47 -1.91831 0.00015 -0.00189 0.04787 0.04388 -1.87443 Item Value Threshold Converged? Maximum Force 0.021614 0.000450 NO RMS Force 0.004217 0.000300 NO Maximum Displacement 0.143547 0.001800 NO RMS Displacement 0.027278 0.001200 NO Predicted change in Energy=-3.548885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.891766 1.421291 0.169187 2 6 0 -3.721988 2.160864 0.213327 3 6 0 -2.458738 1.515846 0.114584 4 6 0 -2.397418 0.134805 -0.041534 5 6 0 -3.606924 -0.609760 -0.075825 6 6 0 -4.833861 0.022418 0.024613 7 1 0 -1.120203 2.818536 1.209588 8 1 0 -5.865398 1.907116 0.247190 9 1 0 -3.748652 3.241904 0.325975 10 6 0 -1.251005 2.405333 0.189031 11 6 0 -1.144998 -0.633406 -0.142111 12 1 0 -3.553469 -1.691950 -0.185169 13 1 0 -5.760439 -0.549262 -0.003058 14 1 0 -1.142515 -1.257515 -1.065501 15 8 0 0.001449 1.812109 -0.181735 16 16 0 0.484872 0.281890 -0.214694 17 8 0 1.305615 -0.730983 0.406308 18 1 0 -1.032393 -1.351667 0.695310 19 1 0 -1.336665 3.251424 -0.527680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384665 0.000000 3 C 2.435477 1.421829 0.000000 4 C 2.814466 2.433999 1.391188 0.000000 5 C 2.415786 2.788048 2.423383 1.420725 0.000000 6 C 1.407516 2.417608 2.807068 2.439930 1.383875 7 H 4.154445 2.862578 2.165113 3.224747 4.425978 8 H 1.090903 2.158643 3.431618 3.905295 3.397015 9 H 2.155441 1.087220 2.165142 3.408073 3.875158 10 C 3.771455 2.483166 1.501782 2.553961 3.835530 11 C 4.284502 3.817743 2.532012 1.472692 2.462932 12 H 3.407180 3.877032 3.402681 2.166592 1.089012 13 H 2.160403 3.398072 3.896118 3.432104 2.155593 14 H 4.770465 4.469273 3.288856 2.135848 2.733561 15 O 4.921325 3.760543 2.495616 2.930455 4.347071 16 S 5.509432 4.627248 3.208725 2.891231 4.190122 17 O 6.564758 5.803173 4.393598 3.829179 4.937630 18 H 4.781303 4.450180 3.254893 2.148449 2.788061 19 H 4.058787 2.725468 2.164205 3.327889 4.501887 6 7 8 9 10 6 C 0.000000 7 H 4.797260 0.000000 8 H 2.160023 4.926842 0.000000 9 H 3.410805 2.805131 2.503693 0.000000 10 C 4.306063 1.108775 4.641576 2.637583 0.000000 11 C 3.750415 3.707237 5.374754 4.692137 3.058566 12 H 2.149992 5.311367 4.299445 4.964099 4.714774 13 H 1.089096 5.860406 2.471322 4.304474 5.394583 14 H 4.056181 4.668053 5.834695 5.382651 3.873251 15 O 5.160019 2.051043 5.883272 4.045410 1.434581 16 S 5.330433 3.322562 6.571197 5.193913 2.772233 17 O 6.197295 4.373664 7.642533 6.429300 4.052159 18 H 4.097450 4.202711 5.846230 5.349333 3.797256 19 H 4.791856 1.803426 4.787171 2.558612 1.112152 11 12 13 14 15 11 C 0.000000 12 H 2.631179 0.000000 13 H 4.618302 2.491910 0.000000 14 H 1.114526 2.603155 4.791203 0.000000 15 O 2.701195 4.991582 6.229555 3.392977 0.000000 16 S 1.870698 4.495011 6.303929 2.396253 1.605103 17 O 2.513124 4.988387 7.080235 2.904617 2.917870 18 H 1.108988 2.691999 4.846234 1.766762 3.442022 19 H 3.908619 5.428488 5.855785 4.545050 1.995459 16 17 18 19 16 S 0.000000 17 O 1.444013 0.000000 18 H 2.408051 2.436197 0.000000 19 H 3.497727 4.869656 4.772497 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.253497 0.290819 0.074141 2 6 0 -2.206026 1.195950 0.103102 3 6 0 -0.860099 0.740862 0.048551 4 6 0 -0.593704 -0.621110 -0.048767 5 6 0 -1.679925 -1.536645 -0.068218 6 6 0 -2.988087 -1.088826 -0.010944 7 1 0 0.251080 2.268820 1.106066 8 1 0 -4.289227 0.630465 0.118556 9 1 0 -2.393265 2.264833 0.170021 10 6 0 0.202313 1.800942 0.102027 11 6 0 0.759630 -1.199616 -0.100139 12 1 0 -1.466085 -2.602584 -0.131425 13 1 0 -3.820003 -1.791522 -0.027191 14 1 0 0.871735 -1.852446 -0.996473 15 8 0 1.535277 1.384728 -0.226598 16 16 0 2.238612 -0.057582 -0.188920 17 8 0 3.186833 -0.913090 0.484991 18 1 0 0.960048 -1.859848 0.768066 19 1 0 0.007421 2.596238 -0.650571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3353297 0.6656054 0.5283401 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0120350886 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002606 -0.000171 0.001224 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.553369475180E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 0.9984 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 -0.003112277 0.000109563 0.000158079 2 6 0.008048013 -0.003803373 -0.000492536 3 6 -0.002603225 0.007644915 -0.000287327 4 6 -0.004161313 -0.002479025 0.002875142 5 6 0.002920293 0.000050440 -0.001375583 6 6 -0.001637176 0.001548595 0.000443054 7 1 0.000480671 -0.001183729 0.000069400 8 1 0.001472733 0.000400592 -0.000049331 9 1 -0.001433350 0.000650067 0.000158766 10 6 0.001693116 0.000290735 0.001782870 11 6 0.008086705 -0.001672178 -0.003716254 12 1 -0.000646286 -0.000174249 0.000028479 13 1 0.000408363 -0.000580724 -0.000109668 14 1 -0.000578689 0.000575324 0.002436949 15 8 -0.005307641 0.000650184 0.007004770 16 16 -0.003614793 -0.006517856 -0.021333187 17 8 0.002416308 0.005647878 0.011837164 18 1 -0.002933602 -0.001171353 0.000538296 19 1 0.000502148 0.000014193 0.000030919 ------------------------------------------------------------------- Cartesian Forces: Max 0.021333187 RMS 0.004354461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012677982 RMS 0.002520582 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -5.56D-03 DEPred=-3.55D-03 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 2.8836D+00 6.6998D-01 Trust test= 1.57D+00 RLast= 2.23D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01156 0.01246 0.01545 0.01989 0.02036 Eigenvalues --- 0.02151 0.02154 0.02276 0.02631 0.02896 Eigenvalues --- 0.03080 0.03564 0.05644 0.06961 0.07509 Eigenvalues --- 0.08184 0.10672 0.12052 0.12506 0.13184 Eigenvalues --- 0.13454 0.15377 0.16000 0.16046 0.16220 Eigenvalues --- 0.17173 0.22007 0.22502 0.23094 0.23571 Eigenvalues --- 0.24577 0.25385 0.26780 0.29604 0.31557 Eigenvalues --- 0.33446 0.33679 0.33730 0.34060 0.36678 Eigenvalues --- 0.37416 0.37935 0.40807 0.42103 0.45884 Eigenvalues --- 0.48680 0.49151 0.53442 0.58921 0.73253 Eigenvalues --- 0.76093 RFO step: Lambda=-1.12185284D-02 EMin= 1.15604984D-02 Quartic linear search produced a step of 1.86390. Iteration 1 RMS(Cart)= 0.06511292 RMS(Int)= 0.03685252 Iteration 2 RMS(Cart)= 0.04763417 RMS(Int)= 0.00831216 Iteration 3 RMS(Cart)= 0.00419073 RMS(Int)= 0.00705044 Iteration 4 RMS(Cart)= 0.00002552 RMS(Int)= 0.00705041 Iteration 5 RMS(Cart)= 0.00000054 RMS(Int)= 0.00705041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61664 0.00080 -0.01912 0.00804 -0.01087 2.60577 R2 2.65982 -0.00007 0.00098 0.00380 0.00499 2.66481 R3 2.06151 -0.00114 -0.00423 -0.00083 -0.00507 2.05644 R4 2.68687 -0.00588 -0.06635 0.01860 -0.04775 2.63912 R5 2.05455 0.00070 0.01119 0.00765 0.01884 2.07338 R6 2.62896 0.00456 0.03205 -0.01316 0.01695 2.64591 R7 2.83796 -0.00277 -0.01130 -0.02546 -0.03743 2.80053 R8 2.68478 -0.00100 -0.03668 0.01005 -0.02683 2.65795 R9 2.78298 0.00488 0.05031 -0.00354 0.04558 2.82857 R10 2.61515 0.00180 -0.02268 0.01269 -0.00999 2.60515 R11 2.05794 0.00014 -0.01489 0.00426 -0.01063 2.04730 R12 2.05809 -0.00004 -0.01013 0.00229 -0.00783 2.05026 R13 2.09528 -0.00032 -0.04655 -0.01651 -0.06306 2.03222 R14 2.71097 -0.00506 0.02928 -0.01667 0.01189 2.72285 R15 2.10166 -0.00005 0.02548 -0.01068 0.01480 2.11646 R16 2.10615 -0.00234 0.00282 -0.00546 -0.00264 2.10351 R17 3.53511 -0.00080 -0.00960 -0.05686 -0.06492 3.47019 R18 2.09568 0.00087 -0.03693 0.01524 -0.02169 2.07399 R19 3.03321 0.00040 0.02860 0.07721 0.10788 3.14109 R20 2.72879 0.00250 -0.00504 0.02039 0.01535 2.74414 A1 2.09365 -0.00047 -0.00765 -0.00521 -0.01287 2.08079 A2 2.11046 -0.00081 0.00536 0.00422 0.00958 2.12004 A3 2.07907 0.00128 0.00230 0.00099 0.00329 2.08235 A4 2.10142 0.00137 0.01328 0.00925 0.02226 2.12368 A5 2.11025 -0.00214 -0.01133 -0.01077 -0.02200 2.08824 A6 2.07152 0.00077 -0.00185 0.00149 -0.00027 2.07125 A7 2.09128 0.00023 -0.00566 -0.00906 -0.01524 2.07604 A8 2.02904 -0.00075 -0.01781 -0.00745 -0.02469 2.00435 A9 2.16287 0.00053 0.02424 0.01651 0.03760 2.20047 A10 2.07766 -0.00077 0.00210 0.00651 0.00912 2.08678 A11 2.16878 0.00002 0.00239 -0.00626 -0.00622 2.16257 A12 2.03641 0.00074 -0.00406 -0.00049 -0.00283 2.03358 A13 2.11020 -0.00024 -0.00493 0.00176 -0.00385 2.10635 A14 2.07308 0.00079 -0.01506 0.00145 -0.01334 2.05974 A15 2.09990 -0.00055 0.02006 -0.00321 0.01710 2.11700 A16 2.09202 -0.00012 0.00386 -0.00323 0.00040 2.09242 A17 2.08208 0.00079 -0.00603 -0.00167 -0.00760 2.07448 A18 2.10908 -0.00068 0.00216 0.00490 0.00717 2.11625 A19 1.94038 0.00063 0.03043 0.01396 0.04925 1.98962 A20 2.03127 -0.00184 -0.02168 0.01194 -0.01432 2.01695 A21 1.93554 0.00067 0.01861 -0.00169 0.01168 1.94722 A22 1.86397 0.00046 -0.00721 0.00241 -0.00313 1.86084 A23 1.89519 0.00024 0.00497 0.00292 0.00612 1.90131 A24 1.78778 -0.00013 -0.02813 -0.03297 -0.06022 1.72755 A25 1.92899 0.00216 -0.01092 0.00275 -0.00417 1.92482 A26 2.08102 -0.00285 -0.03452 -0.00511 -0.03583 2.04519 A27 1.95264 -0.00317 -0.04159 -0.01800 -0.06430 1.88834 A28 1.81306 0.00020 0.05111 0.00959 0.05808 1.87114 A29 1.83663 -0.00061 -0.02496 -0.01122 -0.04095 1.79568 A30 1.83146 0.00470 0.06942 0.02303 0.09102 1.92248 A31 2.29491 0.00394 -0.01239 -0.05409 -0.05974 2.23517 A32 1.77547 0.00011 0.03582 0.02954 0.05422 1.82969 A33 1.70654 0.00613 0.04286 0.04973 0.04890 1.75543 A34 2.55180 -0.01268 -0.19420 -0.26457 -0.45019 2.10161 D1 -0.00096 0.00012 0.01795 -0.00231 0.01559 0.01463 D2 -3.14009 0.00015 0.00075 0.00777 0.00804 -3.13206 D3 3.13836 0.00006 0.02054 -0.00256 0.01820 -3.12663 D4 -0.00077 0.00008 0.00334 0.00751 0.01064 0.00987 D5 -0.00232 -0.00001 0.00198 0.00187 0.00422 0.00190 D6 3.13547 -0.00006 -0.00343 0.00356 0.00026 3.13574 D7 3.14151 0.00005 -0.00057 0.00211 0.00166 -3.14001 D8 -0.00389 0.00001 -0.00598 0.00380 -0.00229 -0.00618 D9 0.01190 -0.00017 -0.04107 0.00061 -0.03967 -0.02777 D10 -3.12970 0.00038 0.01463 0.01701 0.02902 -3.10068 D11 -3.13210 -0.00020 -0.02431 -0.00926 -0.03222 3.11887 D12 0.00948 0.00035 0.03139 0.00714 0.03648 0.04596 D13 -0.01911 0.00011 0.04261 0.00148 0.04342 0.02432 D14 -3.13200 0.00046 0.02679 0.01190 0.04000 -3.09200 D15 3.12250 -0.00048 -0.01679 -0.01624 -0.03372 3.08877 D16 0.00960 -0.00013 -0.03261 -0.00583 -0.03715 -0.02754 D17 1.21926 0.00074 -0.00022 0.01276 0.01222 1.23148 D18 -2.92494 0.00046 -0.00119 0.03697 0.03836 -2.88658 D19 -0.89114 -0.00045 -0.03868 0.00076 -0.04008 -0.93122 D20 -1.92235 0.00131 0.05742 0.02991 0.08661 -1.83574 D21 0.21665 0.00103 0.05645 0.05412 0.11274 0.32939 D22 2.25044 0.00013 0.01896 0.01791 0.03430 2.28474 D23 0.01602 -0.00001 -0.02286 -0.00181 -0.02449 -0.00848 D24 -3.12785 0.00007 -0.00873 0.00045 -0.00784 -3.13569 D25 3.13107 -0.00034 -0.00810 -0.01155 -0.02139 3.10967 D26 -0.01280 -0.00026 0.00602 -0.00929 -0.00474 -0.01754 D27 -2.19376 -0.00191 -0.05282 -0.06292 -0.11855 -2.31230 D28 -0.09585 -0.00192 -0.01806 -0.05124 -0.07004 -0.16589 D29 2.04895 -0.00056 0.01289 -0.03948 -0.02973 2.01922 D30 0.97591 -0.00154 -0.06842 -0.05283 -0.12206 0.85386 D31 3.07383 -0.00156 -0.03366 -0.04116 -0.07355 3.00027 D32 -1.06457 -0.00020 -0.00271 -0.02939 -0.03324 -1.09781 D33 -0.00522 -0.00006 0.00003 0.00030 0.00041 -0.00481 D34 3.14023 -0.00002 0.00552 -0.00141 0.00449 -3.13846 D35 3.13868 -0.00014 -0.01412 -0.00200 -0.01676 3.12192 D36 0.00095 -0.00010 -0.00862 -0.00371 -0.01268 -0.01173 D37 -0.40092 -0.00069 -0.02220 -0.01439 -0.04705 -0.44797 D38 1.77753 -0.00080 -0.00319 0.01457 0.00544 1.78297 D39 -2.51516 -0.00042 -0.01271 0.00457 -0.01356 -2.52873 D40 -0.02757 0.00281 0.03624 0.05820 0.09053 0.06296 D41 2.62973 -0.00840 -0.14893 -0.21218 -0.37454 2.25519 D42 2.12815 0.00394 0.04198 0.06644 0.10848 2.23663 D43 -1.49773 -0.00727 -0.14319 -0.20395 -0.35659 -1.85432 D44 -2.23094 0.00506 0.05611 0.06606 0.12593 -2.10501 D45 0.42636 -0.00615 -0.12906 -0.20432 -0.33914 0.08722 D46 0.28914 -0.00079 -0.01452 -0.03339 -0.03786 0.25128 D47 -1.87443 0.00148 0.08178 0.13267 0.16978 -1.70466 Item Value Threshold Converged? Maximum Force 0.012678 0.000450 NO RMS Force 0.002521 0.000300 NO Maximum Displacement 0.671732 0.001800 NO RMS Displacement 0.105394 0.001200 NO Predicted change in Energy=-1.228428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.855409 1.427568 0.195340 2 6 0 -3.669968 2.130872 0.233965 3 6 0 -2.435303 1.496035 0.082414 4 6 0 -2.403534 0.105670 -0.079805 5 6 0 -3.609967 -0.616475 -0.116404 6 6 0 -4.820746 0.029334 0.015678 7 1 0 -1.079808 2.743941 1.202416 8 1 0 -5.816277 1.927556 0.300075 9 1 0 -3.688354 3.217813 0.382436 10 6 0 -1.257775 2.387674 0.203469 11 6 0 -1.142737 -0.693537 -0.189843 12 1 0 -3.555923 -1.691735 -0.237317 13 1 0 -5.756680 -0.518910 -0.008306 14 1 0 -1.207985 -1.401245 -1.046548 15 8 0 -0.011238 1.838615 -0.266414 16 16 0 0.428308 0.239213 -0.374128 17 8 0 1.227484 -0.375518 0.670918 18 1 0 -1.085035 -1.363713 0.677373 19 1 0 -1.333546 3.265835 -0.487514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378912 0.000000 3 C 2.423706 1.396562 0.000000 4 C 2.799073 2.409098 1.400157 0.000000 5 C 2.413798 2.770248 2.425296 1.406525 0.000000 6 C 1.410155 2.405909 2.801072 2.420301 1.378587 7 H 4.123372 2.832433 2.156163 3.218201 4.408331 8 H 1.088221 2.156930 3.415344 3.887209 3.393133 9 H 2.145227 1.097188 2.150505 3.398509 3.867396 10 C 3.723552 2.426016 1.481974 2.569154 3.828843 11 C 4.293179 3.813633 2.557161 1.496813 2.469526 12 H 3.406745 3.853238 3.394097 2.140905 1.083386 13 H 2.154655 3.381480 3.885843 3.411568 2.151645 14 H 4.779976 4.491874 3.342917 2.152841 2.692685 15 O 4.883459 3.704336 2.472880 2.959900 4.358993 16 S 5.445562 4.554560 3.160426 2.850226 4.135975 17 O 6.362301 5.518873 4.155124 3.738906 4.907022 18 H 4.715859 4.369281 3.217974 2.114437 2.750224 19 H 4.031009 2.695838 2.161222 3.361212 4.515766 6 7 8 9 10 6 C 0.000000 7 H 4.772007 0.000000 8 H 2.162223 4.890280 0.000000 9 H 3.403413 2.775146 2.489900 0.000000 10 C 4.276891 1.075404 4.582683 2.574660 0.000000 11 C 3.754002 3.709259 5.380718 4.701737 3.108342 12 H 2.150782 5.280076 4.300844 4.950282 4.702910 13 H 1.084951 5.829680 2.466546 4.288793 5.360338 14 H 4.028266 4.717715 5.842146 5.434144 3.990104 15 O 5.146304 2.029513 5.833293 3.980500 1.440872 16 S 5.267690 3.321681 6.503836 5.137251 2.791483 17 O 6.097076 3.916262 7.419989 6.095959 3.745697 18 H 4.041529 4.141077 5.775765 5.277749 3.785146 19 H 4.784214 1.786790 4.744066 2.510824 1.119984 11 12 13 14 15 11 C 0.000000 12 H 2.611919 0.000000 13 H 4.620813 2.504255 0.000000 14 H 1.113127 2.500411 4.748377 0.000000 15 O 2.774517 5.002901 6.215677 3.540834 0.000000 16 S 1.836346 4.429602 6.242006 2.412614 1.662193 17 O 2.541651 5.043640 7.018579 3.151716 2.704700 18 H 1.097510 2.655098 4.796677 1.728708 3.506947 19 H 3.975128 5.438664 5.841065 4.702119 1.958148 16 17 18 19 16 S 0.000000 17 O 1.452135 0.000000 18 H 2.442382 2.514819 0.000000 19 H 3.503915 4.600031 4.780317 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.196824 0.389763 0.105401 2 6 0 -2.102594 1.228659 0.123101 3 6 0 -0.799360 0.736319 0.025284 4 6 0 -0.602197 -0.647279 -0.059711 5 6 0 -1.715117 -1.507219 -0.074668 6 6 0 -2.995496 -1.002218 0.003467 7 1 0 0.377090 2.192438 1.095200 8 1 0 -4.211464 0.778107 0.168013 9 1 0 -2.250788 2.312212 0.211262 10 6 0 0.263287 1.765404 0.114800 11 6 0 0.745267 -1.297348 -0.106648 12 1 0 -1.533468 -2.573539 -0.135423 13 1 0 -3.860376 -1.657230 -0.004393 14 1 0 0.781332 -2.052112 -0.924011 15 8 0 1.575111 1.342693 -0.305371 16 16 0 2.200388 -0.197355 -0.318319 17 8 0 3.043275 -0.657715 0.770859 18 1 0 0.862178 -1.909295 0.796890 19 1 0 0.100409 2.590792 -0.624503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3128882 0.6826938 0.5478263 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4370882208 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.016943 0.000828 0.010288 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.675340112138E-01 A.U. after 19 cycles NFock= 18 Conv=0.31D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009264665 -0.010229368 -0.001320921 2 6 -0.006948232 0.016896881 0.000372240 3 6 0.001759645 -0.012458064 0.004458542 4 6 0.016499014 0.001536133 -0.002309965 5 6 0.004442360 -0.004813570 -0.001161904 6 6 -0.010113957 0.009084031 0.001640280 7 1 0.001252068 0.002950559 0.015904970 8 1 0.000455401 0.000811804 0.000404304 9 1 -0.001509464 -0.001594111 -0.000202706 10 6 0.021162237 -0.002983664 -0.020106092 11 6 -0.012030672 0.007992629 -0.008131790 12 1 -0.002861380 -0.004002938 -0.000643405 13 1 -0.001488981 -0.002324724 -0.000294418 14 1 0.001378237 0.002912890 -0.000172411 15 8 -0.003624371 -0.004906208 0.001454801 16 16 -0.006313723 -0.000905368 -0.008060593 17 8 0.005107848 0.004089141 0.008744948 18 1 0.004493351 -0.002928689 0.007507579 19 1 -0.002394716 0.000872635 0.001916539 ------------------------------------------------------------------- Cartesian Forces: Max 0.021162237 RMS 0.007282731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019502472 RMS 0.004279241 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.22D-02 DEPred=-1.23D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 8.94D-01 DXNew= 2.8836D+00 2.6824D+00 Trust test= 9.93D-01 RLast= 8.94D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01157 0.01337 0.01540 0.02018 0.02045 Eigenvalues --- 0.02150 0.02158 0.02277 0.02726 0.02964 Eigenvalues --- 0.03154 0.03713 0.05854 0.07098 0.07411 Eigenvalues --- 0.08068 0.10702 0.11974 0.12593 0.13123 Eigenvalues --- 0.14054 0.15989 0.16035 0.16087 0.16254 Eigenvalues --- 0.17300 0.21990 0.22305 0.22826 0.23491 Eigenvalues --- 0.24535 0.25387 0.26867 0.29586 0.31471 Eigenvalues --- 0.33525 0.33680 0.33737 0.34079 0.36663 Eigenvalues --- 0.37692 0.38492 0.41225 0.41983 0.45852 Eigenvalues --- 0.48768 0.49150 0.53437 0.59048 0.75765 Eigenvalues --- 0.83445 RFO step: Lambda=-4.61857863D-03 EMin= 1.15654651D-02 Quartic linear search produced a step of 0.08013. Iteration 1 RMS(Cart)= 0.04012838 RMS(Int)= 0.00303788 Iteration 2 RMS(Cart)= 0.00294030 RMS(Int)= 0.00057676 Iteration 3 RMS(Cart)= 0.00001006 RMS(Int)= 0.00057672 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00057672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60577 0.01143 -0.00087 0.00868 0.00783 2.61360 R2 2.66481 -0.00268 0.00040 -0.00513 -0.00469 2.66011 R3 2.05644 0.00001 -0.00041 -0.00162 -0.00203 2.05441 R4 2.63912 0.01950 -0.00383 0.01927 0.01544 2.65456 R5 2.07338 -0.00158 0.00151 -0.00277 -0.00126 2.07212 R6 2.64591 -0.00039 0.00136 0.00414 0.00541 2.65133 R7 2.80053 0.01282 -0.00300 0.01061 0.00762 2.80815 R8 2.65795 0.01064 -0.00215 0.00958 0.00741 2.66536 R9 2.82857 -0.00620 0.00365 0.00373 0.00731 2.83588 R10 2.60515 0.01181 -0.00080 0.00742 0.00663 2.61178 R11 2.04730 0.00390 -0.00085 0.00457 0.00371 2.05102 R12 2.05026 0.00247 -0.00063 0.00266 0.00203 2.05229 R13 2.03222 0.01596 -0.00505 0.02302 0.01797 2.05019 R14 2.72285 -0.00656 0.00095 -0.00749 -0.00661 2.71625 R15 2.11646 -0.00034 0.00119 0.00175 0.00293 2.11940 R16 2.10351 -0.00180 -0.00021 -0.00407 -0.00428 2.09923 R17 3.47019 -0.00102 -0.00520 -0.00855 -0.01369 3.45651 R18 2.07399 0.00796 -0.00174 0.01806 0.01632 2.09032 R19 3.14109 -0.00759 0.00864 0.01417 0.02291 3.16400 R20 2.74414 0.00737 0.00123 0.01717 0.01840 2.76254 A1 2.08079 0.00076 -0.00103 0.00179 0.00077 2.08156 A2 2.12004 -0.00137 0.00077 -0.00570 -0.00494 2.11510 A3 2.08235 0.00061 0.00026 0.00391 0.00417 2.08652 A4 2.12368 -0.00158 0.00178 -0.00150 0.00025 2.12392 A5 2.08824 -0.00080 -0.00176 -0.00472 -0.00647 2.08177 A6 2.07125 0.00238 -0.00002 0.00621 0.00621 2.07746 A7 2.07604 -0.00032 -0.00122 -0.00149 -0.00273 2.07331 A8 2.00435 0.00586 -0.00198 0.01105 0.00922 2.01357 A9 2.20047 -0.00548 0.00301 -0.00877 -0.00608 2.19440 A10 2.08678 -0.00103 0.00073 -0.00281 -0.00201 2.08476 A11 2.16257 -0.00046 -0.00050 0.00161 0.00080 2.16337 A12 2.03358 0.00147 -0.00023 0.00109 0.00108 2.03467 A13 2.10635 0.00189 -0.00031 0.00344 0.00306 2.10941 A14 2.05974 0.00218 -0.00107 0.00909 0.00805 2.06779 A15 2.11700 -0.00406 0.00137 -0.01249 -0.01109 2.10591 A16 2.09242 0.00028 0.00003 0.00059 0.00062 2.09304 A17 2.07448 0.00116 -0.00061 0.00560 0.00500 2.07948 A18 2.11625 -0.00145 0.00057 -0.00619 -0.00561 2.11064 A19 1.98962 -0.00219 0.00395 -0.01266 -0.00828 1.98134 A20 2.01695 0.00187 -0.00115 0.00315 0.00135 2.01829 A21 1.94722 -0.00210 0.00094 -0.00086 -0.00026 1.94696 A22 1.86084 0.00043 -0.00025 0.00144 0.00149 1.86233 A23 1.90131 0.00089 0.00049 0.00105 0.00140 1.90272 A24 1.72755 0.00168 -0.00483 0.01111 0.00633 1.73388 A25 1.92482 0.00096 -0.00033 0.00391 0.00400 1.92883 A26 2.04519 0.00338 -0.00287 -0.00111 -0.00392 2.04127 A27 1.88834 0.00034 -0.00515 -0.00213 -0.00767 1.88067 A28 1.87114 -0.00311 0.00465 0.00091 0.00547 1.87661 A29 1.79568 0.00201 -0.00328 0.00525 0.00169 1.79737 A30 1.92248 -0.00375 0.00729 -0.00593 0.00127 1.92375 A31 2.23517 0.00066 -0.00479 -0.01088 -0.01543 2.21975 A32 1.82969 -0.00044 0.00434 0.00238 0.00587 1.83557 A33 1.75543 0.00619 0.00392 0.04063 0.04112 1.79655 A34 2.10161 -0.00723 -0.03607 -0.11335 -0.14856 1.95305 D1 0.01463 -0.00010 0.00125 -0.00046 0.00079 0.01542 D2 -3.13206 -0.00002 0.00064 -0.00303 -0.00244 -3.13449 D3 -3.12663 -0.00025 0.00146 -0.00193 -0.00045 -3.12708 D4 0.00987 -0.00016 0.00085 -0.00451 -0.00368 0.00619 D5 0.00190 -0.00008 0.00034 0.00012 0.00049 0.00240 D6 3.13574 -0.00004 0.00002 0.00113 0.00115 3.13689 D7 -3.14001 0.00006 0.00013 0.00156 0.00172 -3.13830 D8 -0.00618 0.00010 -0.00018 0.00258 0.00237 -0.00381 D9 -0.02777 0.00036 -0.00318 0.00085 -0.00231 -0.03009 D10 -3.10068 -0.00027 0.00233 -0.01048 -0.00840 -3.10908 D11 3.11887 0.00028 -0.00258 0.00343 0.00094 3.11981 D12 0.04596 -0.00034 0.00292 -0.00790 -0.00514 0.04082 D13 0.02432 -0.00052 0.00348 -0.00096 0.00251 0.02683 D14 -3.09200 0.00020 0.00321 0.00482 0.00823 -3.08377 D15 3.08877 0.00071 -0.00270 0.01266 0.00996 3.09873 D16 -0.02754 0.00142 -0.00298 0.01844 0.01567 -0.01187 D17 1.23148 0.00057 0.00098 0.03530 0.03635 1.26783 D18 -2.88658 0.00087 0.00307 0.02891 0.03235 -2.85423 D19 -0.93122 0.00275 -0.00321 0.04440 0.04106 -0.89016 D20 -1.83574 -0.00040 0.00694 0.02262 0.02957 -1.80617 D21 0.32939 -0.00010 0.00903 0.01623 0.02557 0.35496 D22 2.28474 0.00178 0.00275 0.03171 0.03428 2.31902 D23 -0.00848 0.00034 -0.00196 0.00061 -0.00136 -0.00984 D24 -3.13569 0.00016 -0.00063 -0.00242 -0.00302 -3.13870 D25 3.10967 -0.00034 -0.00171 -0.00473 -0.00666 3.10301 D26 -0.01754 -0.00052 -0.00038 -0.00776 -0.00832 -0.02585 D27 -2.31230 -0.00029 -0.00950 -0.03008 -0.03983 -2.35214 D28 -0.16589 -0.00109 -0.00561 -0.02636 -0.03199 -0.19788 D29 2.01922 -0.00331 -0.00238 -0.03710 -0.03975 1.97947 D30 0.85386 0.00044 -0.00978 -0.02441 -0.03423 0.81963 D31 3.00027 -0.00037 -0.00589 -0.02069 -0.02639 2.97389 D32 -1.09781 -0.00259 -0.00266 -0.03143 -0.03415 -1.13195 D33 -0.00481 -0.00010 0.00003 -0.00025 -0.00023 -0.00504 D34 -3.13846 -0.00016 0.00036 -0.00134 -0.00095 -3.13940 D35 3.12192 0.00014 -0.00134 0.00306 0.00162 3.12354 D36 -0.01173 0.00008 -0.00102 0.00197 0.00090 -0.01082 D37 -0.44797 -0.00180 -0.00377 -0.03895 -0.04347 -0.49144 D38 1.78297 -0.00296 0.00044 -0.05233 -0.05229 1.73068 D39 -2.52873 -0.00120 -0.00109 -0.04641 -0.04782 -2.57655 D40 0.06296 0.00063 0.00725 0.00563 0.01241 0.07537 D41 2.25519 -0.00478 -0.03001 -0.10122 -0.13237 2.12282 D42 2.23663 0.00179 0.00869 0.01084 0.01949 2.25612 D43 -1.85432 -0.00363 -0.02857 -0.09602 -0.12529 -1.97961 D44 -2.10501 0.00075 0.01009 0.01461 0.02491 -2.08010 D45 0.08722 -0.00467 -0.02718 -0.09224 -0.11987 -0.03265 D46 0.25128 0.00131 -0.00303 0.02613 0.02389 0.27517 D47 -1.70466 -0.00246 0.01360 0.03204 0.04187 -1.66279 Item Value Threshold Converged? Maximum Force 0.019502 0.000450 NO RMS Force 0.004279 0.000300 NO Maximum Displacement 0.304814 0.001800 NO RMS Displacement 0.040965 0.001200 NO Predicted change in Energy=-2.908163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.858580 1.428570 0.199471 2 6 0 -3.667400 2.130000 0.243397 3 6 0 -2.427467 1.489446 0.083633 4 6 0 -2.403343 0.097278 -0.088867 5 6 0 -3.618570 -0.617465 -0.130382 6 6 0 -4.829455 0.034269 0.008122 7 1 0 -1.032534 2.692662 1.214369 8 1 0 -5.814307 1.934617 0.310797 9 1 0 -3.689545 3.215174 0.399160 10 6 0 -1.236268 2.370371 0.198665 11 6 0 -1.144323 -0.712048 -0.197975 12 1 0 -3.581401 -1.694199 -0.261728 13 1 0 -5.765751 -0.515203 -0.021644 14 1 0 -1.221618 -1.441660 -1.032065 15 8 0 -0.009119 1.827450 -0.316497 16 16 0 0.418888 0.211929 -0.417654 17 8 0 1.215198 -0.214218 0.731852 18 1 0 -1.082329 -1.361481 0.695309 19 1 0 -1.326569 3.273501 -0.460156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383056 0.000000 3 C 2.434632 1.404730 0.000000 4 C 2.807786 2.416650 1.403022 0.000000 5 C 2.415096 2.773204 2.429733 1.410445 0.000000 6 C 1.407671 2.407865 2.809411 2.428867 1.382094 7 H 4.155307 2.863894 2.161511 3.211474 4.410542 8 H 1.087148 2.156833 3.423517 3.894897 3.395442 9 H 2.144405 1.096519 2.161142 3.407897 3.869699 10 C 3.742745 2.443396 1.486008 2.571322 3.835467 11 C 4.305335 3.825958 2.563656 1.500681 2.476976 12 H 3.405228 3.858373 3.403885 2.151067 1.085352 13 H 2.156410 3.386801 3.895361 3.418397 2.152363 14 H 4.793995 4.512804 3.360094 2.157411 2.690299 15 O 4.893117 3.713224 2.474421 2.962705 4.363529 16 S 5.450938 4.562207 3.159917 2.843631 4.131766 17 O 6.314504 5.438171 4.073287 3.723500 4.926598 18 H 4.721262 4.367751 3.211126 2.118487 2.769087 19 H 4.039057 2.698531 2.165765 3.374270 4.527874 6 7 8 9 10 6 C 0.000000 7 H 4.789436 0.000000 8 H 2.161681 4.925082 0.000000 9 H 3.401538 2.827948 2.482388 0.000000 10 C 4.290068 1.084912 4.600098 2.602395 0.000000 11 C 3.765590 3.687717 5.391886 4.717816 3.109193 12 H 2.148968 5.283951 4.299065 4.954837 4.715119 13 H 1.086027 5.849912 2.472750 4.289920 5.375062 14 H 4.034457 4.709016 5.856220 5.461242 4.005807 15 O 5.153302 2.034581 5.839965 3.997934 1.437375 16 S 5.268582 3.305172 6.507766 5.154210 2.788953 17 O 6.092895 3.706086 7.362657 5.993989 3.601954 18 H 4.057253 4.087540 5.779596 5.275514 3.767901 19 H 4.793967 1.796626 4.746238 2.515051 1.121536 11 12 13 14 15 11 C 0.000000 12 H 2.628314 0.000000 13 H 4.628978 2.493804 0.000000 14 H 1.110863 2.495149 4.746411 0.000000 15 O 2.784202 5.016593 6.222039 3.559392 0.000000 16 S 1.829104 4.433954 6.239816 2.408966 1.674315 17 O 2.584522 5.117119 7.027944 3.249014 2.601229 18 H 1.106148 2.696662 4.812967 1.734835 3.513518 19 H 3.998319 5.459092 5.852598 4.750878 1.961474 16 17 18 19 16 S 0.000000 17 O 1.461873 0.000000 18 H 2.442941 2.568303 0.000000 19 H 3.524437 4.477237 4.783076 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.193097 0.428150 0.106299 2 6 0 -2.082623 1.252411 0.123215 3 6 0 -0.779476 0.737037 0.025920 4 6 0 -0.606790 -0.653006 -0.054270 5 6 0 -1.739844 -1.492855 -0.068291 6 6 0 -3.014784 -0.964683 0.007525 7 1 0 0.456512 2.149939 1.097447 8 1 0 -4.198558 0.836863 0.168692 9 1 0 -2.221040 2.336933 0.206920 10 6 0 0.310724 1.743961 0.101977 11 6 0 0.731722 -1.330634 -0.089621 12 1 0 -1.587926 -2.565866 -0.127949 13 1 0 -3.887945 -1.610414 -0.001144 14 1 0 0.749842 -2.115965 -0.875077 15 8 0 1.599153 1.301496 -0.356525 16 16 0 2.195015 -0.263154 -0.344339 17 8 0 3.004761 -0.529043 0.843384 18 1 0 0.840414 -1.911714 0.845310 19 1 0 0.142134 2.588766 -0.616164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3163733 0.6821013 0.5510578 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4025958486 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.010619 0.000321 0.004649 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.710857911320E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004464767 -0.007226430 -0.000935840 2 6 -0.002439916 0.011038983 -0.000758627 3 6 -0.003483100 -0.010780231 0.004216397 4 6 0.013151063 0.001200877 -0.001913700 5 6 0.005021592 -0.002447996 -0.001020873 6 6 -0.006628731 0.006254244 0.001113102 7 1 0.000962736 0.001202598 0.011597908 8 1 -0.000067552 0.000879328 0.000394495 9 1 -0.000360699 -0.001905130 -0.000218993 10 6 0.016912040 -0.002360168 -0.016212955 11 6 -0.011996790 0.006553767 -0.003562856 12 1 -0.001795474 -0.002549683 -0.000464141 13 1 -0.001113712 -0.001739434 -0.000237368 14 1 0.000926684 0.002540080 -0.000787663 15 8 -0.004781196 -0.003780731 -0.002768407 16 16 -0.002527183 0.002127410 0.003492854 17 8 0.000538686 0.001681376 0.001061152 18 1 0.003999451 -0.000387969 0.004386218 19 1 -0.001853132 -0.000300892 0.002619297 ------------------------------------------------------------------- Cartesian Forces: Max 0.016912040 RMS 0.005425609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011396106 RMS 0.002820148 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.55D-03 DEPred=-2.91D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 4.5113D+00 9.4736D-01 Trust test= 1.22D+00 RLast= 3.16D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01155 0.01530 0.01709 0.02031 0.02058 Eigenvalues --- 0.02151 0.02155 0.02277 0.02697 0.03001 Eigenvalues --- 0.03309 0.03786 0.05743 0.07111 0.07347 Eigenvalues --- 0.07990 0.10821 0.11900 0.12035 0.13007 Eigenvalues --- 0.13832 0.15652 0.16002 0.16070 0.16240 Eigenvalues --- 0.17826 0.20911 0.21989 0.22690 0.23308 Eigenvalues --- 0.24505 0.25448 0.26464 0.29128 0.30253 Eigenvalues --- 0.33181 0.33676 0.33681 0.33840 0.34978 Eigenvalues --- 0.37002 0.37840 0.40939 0.41933 0.46824 Eigenvalues --- 0.48646 0.49521 0.53467 0.59374 0.62397 Eigenvalues --- 0.76057 RFO step: Lambda=-3.33118662D-03 EMin= 1.15467128D-02 Quartic linear search produced a step of 0.53644. Iteration 1 RMS(Cart)= 0.03038774 RMS(Int)= 0.00095641 Iteration 2 RMS(Cart)= 0.00098132 RMS(Int)= 0.00023505 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00023505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61360 0.00670 0.00420 0.01113 0.01535 2.62895 R2 2.66011 -0.00193 -0.00252 -0.00650 -0.00901 2.65110 R3 2.05441 0.00051 -0.00109 0.00090 -0.00019 2.05423 R4 2.65456 0.00901 0.00828 0.01392 0.02222 2.67677 R5 2.07212 -0.00191 -0.00068 -0.01020 -0.01088 2.06124 R6 2.65133 -0.00399 0.00290 -0.00836 -0.00536 2.64597 R7 2.80815 0.00881 0.00409 0.02005 0.02421 2.83236 R8 2.66536 0.00459 0.00397 0.00718 0.01114 2.67649 R9 2.83588 -0.00937 0.00392 -0.02417 -0.02022 2.81566 R10 2.61178 0.00753 0.00356 0.01258 0.01612 2.62790 R11 2.05102 0.00252 0.00199 0.00719 0.00918 2.06020 R12 2.05229 0.00185 0.00109 0.00537 0.00646 2.05875 R13 2.05019 0.01140 0.00964 0.04420 0.05383 2.10402 R14 2.71625 -0.00671 -0.00354 -0.02905 -0.03268 2.68356 R15 2.11940 -0.00163 0.00157 -0.01468 -0.01311 2.10629 R16 2.09923 -0.00114 -0.00230 -0.00537 -0.00766 2.09156 R17 3.45651 -0.00229 -0.00734 0.00796 0.00059 3.45710 R18 2.09032 0.00399 0.00876 0.01339 0.02214 2.11246 R19 3.16400 -0.00744 0.01229 -0.02943 -0.01721 3.14678 R20 2.76254 0.00064 0.00987 -0.00510 0.00477 2.76731 A1 2.08156 0.00038 0.00041 0.00481 0.00524 2.08680 A2 2.11510 -0.00099 -0.00265 -0.01283 -0.01548 2.09962 A3 2.08652 0.00061 0.00224 0.00801 0.01024 2.09677 A4 2.12392 -0.00148 0.00013 -0.01020 -0.01004 2.11388 A5 2.08177 0.00032 -0.00347 0.00311 -0.00038 2.08139 A6 2.07746 0.00116 0.00333 0.00714 0.01045 2.08791 A7 2.07331 0.00097 -0.00147 0.00976 0.00819 2.08150 A8 2.01357 0.00308 0.00494 0.01488 0.01971 2.03327 A9 2.19440 -0.00400 -0.00326 -0.02276 -0.02638 2.16802 A10 2.08476 -0.00005 -0.00108 -0.00473 -0.00575 2.07901 A11 2.16337 -0.00032 0.00043 0.00343 0.00369 2.16706 A12 2.03467 0.00036 0.00058 0.00114 0.00179 2.03646 A13 2.10941 0.00072 0.00164 0.00192 0.00351 2.11293 A14 2.06779 0.00156 0.00432 0.01463 0.01897 2.08676 A15 2.10591 -0.00228 -0.00595 -0.01651 -0.02245 2.08347 A16 2.09304 -0.00053 0.00033 -0.00125 -0.00095 2.09209 A17 2.07948 0.00124 0.00268 0.01215 0.01484 2.09432 A18 2.11064 -0.00071 -0.00301 -0.01089 -0.01389 2.09675 A19 1.98134 -0.00214 -0.00444 -0.03553 -0.03995 1.94140 A20 2.01829 0.00224 0.00072 0.00865 0.00874 2.02703 A21 1.94696 -0.00184 -0.00014 -0.00167 -0.00231 1.94465 A22 1.86233 0.00026 0.00080 0.00177 0.00260 1.86493 A23 1.90272 0.00081 0.00075 0.00221 0.00252 1.90523 A24 1.73388 0.00114 0.00340 0.03324 0.03654 1.77043 A25 1.92883 -0.00011 0.00215 0.00103 0.00335 1.93218 A26 2.04127 0.00308 -0.00210 0.01021 0.00793 2.04920 A27 1.88067 0.00101 -0.00412 0.01962 0.01539 1.89606 A28 1.87661 -0.00226 0.00293 -0.02231 -0.01937 1.85724 A29 1.79737 0.00201 0.00091 0.02611 0.02664 1.82401 A30 1.92375 -0.00387 0.00068 -0.03276 -0.03204 1.89171 A31 2.21975 -0.00145 -0.00828 0.00567 -0.00310 2.21664 A32 1.83557 0.00000 0.00315 -0.01522 -0.01270 1.82287 A33 1.79655 0.00215 0.02206 0.02139 0.04278 1.83932 A34 1.95305 -0.00139 -0.07969 0.05357 -0.02545 1.92760 D1 0.01542 -0.00023 0.00043 -0.01132 -0.01098 0.00445 D2 -3.13449 -0.00013 -0.00131 -0.00366 -0.00517 -3.13966 D3 -3.12708 -0.00024 -0.00024 -0.01078 -0.01100 -3.13808 D4 0.00619 -0.00014 -0.00197 -0.00312 -0.00519 0.00100 D5 0.00240 0.00003 0.00027 0.00333 0.00366 0.00605 D6 3.13689 0.00005 0.00062 0.00388 0.00456 3.14145 D7 -3.13830 0.00004 0.00092 0.00281 0.00369 -3.13461 D8 -0.00381 0.00006 0.00127 0.00335 0.00459 0.00079 D9 -0.03009 0.00030 -0.00124 0.01397 0.01284 -0.01724 D10 -3.10908 -0.00042 -0.00450 -0.01584 -0.02094 -3.13002 D11 3.11981 0.00020 0.00051 0.00635 0.00706 3.12687 D12 0.04082 -0.00052 -0.00276 -0.02346 -0.02672 0.01410 D13 0.02683 -0.00024 0.00135 -0.00888 -0.00759 0.01924 D14 -3.08377 0.00017 0.00441 -0.00278 0.00168 -3.08209 D15 3.09873 0.00086 0.00534 0.02595 0.03091 3.12964 D16 -0.01187 0.00128 0.00841 0.03205 0.04018 0.02831 D17 1.26783 0.00066 0.01950 0.04521 0.06475 1.33258 D18 -2.85423 0.00106 0.01735 0.02411 0.04148 -2.81275 D19 -0.89016 0.00266 0.02203 0.07074 0.09251 -0.79765 D20 -1.80617 -0.00035 0.01586 0.01155 0.02756 -1.77861 D21 0.35496 0.00005 0.01371 -0.00955 0.00430 0.35925 D22 2.31902 0.00165 0.01839 0.03708 0.05532 2.37435 D23 -0.00984 0.00009 -0.00073 0.00157 0.00076 -0.00909 D24 -3.13870 0.00004 -0.00162 -0.00161 -0.00326 3.14122 D25 3.10301 -0.00030 -0.00357 -0.00404 -0.00778 3.09523 D26 -0.02585 -0.00035 -0.00446 -0.00722 -0.01180 -0.03765 D27 -2.35214 0.00036 -0.02137 0.01003 -0.01138 -2.36351 D28 -0.19788 -0.00041 -0.01716 -0.01163 -0.02883 -0.22671 D29 1.97947 -0.00249 -0.02132 -0.03162 -0.05317 1.92630 D30 0.81963 0.00077 -0.01836 0.01607 -0.00219 0.81744 D31 2.97389 0.00000 -0.01415 -0.00559 -0.01965 2.95424 D32 -1.13195 -0.00208 -0.01832 -0.02558 -0.04398 -1.17593 D33 -0.00504 -0.00001 -0.00012 0.00134 0.00130 -0.00374 D34 -3.13940 -0.00004 -0.00051 0.00069 0.00028 -3.13913 D35 3.12354 0.00007 0.00087 0.00483 0.00562 3.12916 D36 -0.01082 0.00004 0.00049 0.00417 0.00459 -0.00623 D37 -0.49144 -0.00157 -0.02332 -0.03890 -0.06224 -0.55367 D38 1.73068 -0.00254 -0.02805 -0.07844 -0.10680 1.62388 D39 -2.57655 -0.00113 -0.02565 -0.06229 -0.08818 -2.66473 D40 0.07537 -0.00038 0.00666 -0.01968 -0.01313 0.06223 D41 2.12282 -0.00101 -0.07101 0.04279 -0.02866 2.09415 D42 2.25612 -0.00015 0.01046 -0.02950 -0.01909 2.23703 D43 -1.97961 -0.00078 -0.06721 0.03297 -0.03462 -2.01423 D44 -2.08010 -0.00084 0.01336 -0.02644 -0.01288 -2.09299 D45 -0.03265 -0.00148 -0.06430 0.03603 -0.02842 -0.06107 D46 0.27517 0.00163 0.01282 0.04617 0.05877 0.33394 D47 -1.66279 -0.00026 0.02246 0.00552 0.02705 -1.63574 Item Value Threshold Converged? Maximum Force 0.011396 0.000450 NO RMS Force 0.002820 0.000300 NO Maximum Displacement 0.131678 0.001800 NO RMS Displacement 0.030525 0.001200 NO Predicted change in Energy=-2.353273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.873042 1.427424 0.196181 2 6 0 -3.678679 2.139121 0.244854 3 6 0 -2.430810 1.486213 0.093305 4 6 0 -2.402226 0.098094 -0.087885 5 6 0 -3.624520 -0.615658 -0.138627 6 6 0 -4.843792 0.038748 -0.000934 7 1 0 -0.982119 2.624743 1.233458 8 1 0 -5.823436 1.942477 0.310845 9 1 0 -3.707232 3.218393 0.400160 10 6 0 -1.209203 2.350431 0.178544 11 6 0 -1.152557 -0.707446 -0.185259 12 1 0 -3.610716 -1.696603 -0.279790 13 1 0 -5.774886 -0.525540 -0.040076 14 1 0 -1.221354 -1.437824 -1.014016 15 8 0 -0.018175 1.806121 -0.370827 16 16 0 0.417798 0.199912 -0.424960 17 8 0 1.246116 -0.144536 0.732496 18 1 0 -1.059916 -1.335687 0.734718 19 1 0 -1.325746 3.280610 -0.424381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391180 0.000000 3 C 2.445104 1.416486 0.000000 4 C 2.820061 2.430194 1.400187 0.000000 5 C 2.417662 2.781870 2.428291 1.416340 0.000000 6 C 1.402901 2.414429 2.815407 2.443835 1.390623 7 H 4.201047 2.912834 2.166773 3.185374 4.400579 8 H 1.087050 2.154764 3.430074 3.907098 3.403133 9 H 2.146692 1.090763 2.173444 3.417235 3.872606 10 C 3.778355 2.479387 1.498821 2.562677 3.838234 11 C 4.306411 3.830044 2.554148 1.489983 2.474106 12 H 3.402876 3.872035 3.414923 2.172144 1.090211 13 H 2.164073 3.402307 3.904841 3.430166 2.154509 14 H 4.796775 4.518600 3.352453 2.147376 2.686536 15 O 4.902514 3.726828 2.477614 2.946373 4.350248 16 S 5.466771 4.581518 3.168239 2.841923 4.133700 17 O 6.340567 5.450367 4.072800 3.747305 4.970302 18 H 4.739698 4.378605 3.202169 2.129366 2.803278 19 H 4.050024 2.699475 2.170028 3.376455 4.532871 6 7 8 9 10 6 C 0.000000 7 H 4.808702 0.000000 8 H 2.163583 4.975445 0.000000 9 H 3.400410 2.910850 2.472703 0.000000 10 C 4.311187 1.113400 4.634121 2.653793 0.000000 11 C 3.770411 3.625643 5.393081 4.720307 3.079963 12 H 2.147017 5.279533 4.299754 4.962745 4.728194 13 H 1.089445 5.875099 2.493313 4.299539 5.400414 14 H 4.040874 4.648960 5.861814 5.464417 3.971553 15 O 5.152379 2.042807 5.846737 4.024683 1.420081 16 S 5.281108 3.254216 6.521576 5.177637 2.763346 17 O 6.136652 3.589555 7.383223 5.996282 3.544054 18 H 4.092429 3.992467 5.798030 5.278244 3.730829 19 H 4.802668 1.815674 4.749776 2.520955 1.114600 11 12 13 14 15 11 C 0.000000 12 H 2.651398 0.000000 13 H 4.628185 2.472344 0.000000 14 H 1.106808 2.512987 4.745048 0.000000 15 O 2.763924 5.018338 6.219788 3.519164 0.000000 16 S 1.829418 4.454971 6.246900 2.390813 1.665206 17 O 2.629215 5.198312 7.073649 3.288055 2.573095 18 H 1.117867 2.768766 4.846400 1.759138 3.489758 19 H 3.998970 5.478562 5.867650 4.756279 1.971478 16 17 18 19 16 S 0.000000 17 O 1.464397 0.000000 18 H 2.426222 2.595501 0.000000 19 H 3.539865 4.436718 4.767008 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.205231 0.439005 0.106668 2 6 0 -2.088937 1.268954 0.128021 3 6 0 -0.779184 0.736563 0.041187 4 6 0 -0.608627 -0.650404 -0.046869 5 6 0 -1.752454 -1.485338 -0.070619 6 6 0 -3.033584 -0.949474 0.002771 7 1 0 0.522194 2.086201 1.127373 8 1 0 -4.204507 0.862093 0.170864 9 1 0 -2.228180 2.347622 0.210776 10 6 0 0.348207 1.723038 0.089346 11 6 0 0.716813 -1.330661 -0.069484 12 1 0 -1.628047 -2.566241 -0.139401 13 1 0 -3.902850 -1.605958 -0.014442 14 1 0 0.740302 -2.116121 -0.848923 15 8 0 1.599930 1.267117 -0.402545 16 16 0 2.194442 -0.287187 -0.342504 17 8 0 3.025591 -0.471227 0.849042 18 1 0 0.849866 -1.885808 0.891628 19 1 0 0.153971 2.595978 -0.575922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3421819 0.6763936 0.5495717 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2049053424 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004603 -0.000630 0.001735 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.735035858547E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002279295 -0.000194194 -0.000091601 2 6 0.003386246 -0.001791427 -0.001710946 3 6 -0.006119528 0.000302019 0.001352385 4 6 0.000424863 -0.001565735 0.000149011 5 6 0.001092901 0.001095758 -0.000476724 6 6 0.000862270 -0.000272530 -0.000066791 7 1 -0.000782290 -0.000896228 -0.000612307 8 1 -0.000543671 0.000195148 0.000132220 9 1 0.000733503 -0.000494929 -0.000142633 10 6 0.002117893 -0.000554504 0.004697655 11 6 -0.001888890 0.001534786 0.003167025 12 1 0.000439972 0.000647420 -0.000003481 13 1 0.000137104 0.000226740 -0.000025649 14 1 -0.000011248 -0.000103588 -0.001084969 15 8 -0.000946943 -0.000712746 -0.007239822 16 16 0.002036952 0.000919046 0.002643166 17 8 -0.003745722 -0.000077650 -0.000764693 18 1 0.000711810 0.001460931 -0.000797519 19 1 -0.000184515 0.000281683 0.000875673 ------------------------------------------------------------------- Cartesian Forces: Max 0.007239822 RMS 0.001875610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006000731 RMS 0.001166442 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -2.42D-03 DEPred=-2.35D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 4.5113D+00 8.4032D-01 Trust test= 1.03D+00 RLast= 2.80D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01148 0.01273 0.01531 0.02025 0.02057 Eigenvalues --- 0.02147 0.02152 0.02274 0.02648 0.03000 Eigenvalues --- 0.03307 0.03823 0.05796 0.07285 0.07360 Eigenvalues --- 0.08100 0.10744 0.11719 0.12054 0.13023 Eigenvalues --- 0.14029 0.15960 0.16009 0.16131 0.16336 Eigenvalues --- 0.18243 0.21571 0.21984 0.22733 0.23340 Eigenvalues --- 0.24609 0.25479 0.26460 0.29672 0.31015 Eigenvalues --- 0.33355 0.33681 0.33733 0.33868 0.34762 Eigenvalues --- 0.37308 0.37966 0.41255 0.42210 0.47031 Eigenvalues --- 0.48417 0.49711 0.53532 0.58220 0.69096 Eigenvalues --- 0.76459 RFO step: Lambda=-1.10034857D-03 EMin= 1.14812633D-02 Quartic linear search produced a step of 0.12390. Iteration 1 RMS(Cart)= 0.03014530 RMS(Int)= 0.00102365 Iteration 2 RMS(Cart)= 0.00099185 RMS(Int)= 0.00018220 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00018220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62895 -0.00145 0.00190 -0.00012 0.00180 2.63075 R2 2.65110 -0.00037 -0.00112 -0.00116 -0.00222 2.64888 R3 2.05423 0.00058 -0.00002 0.00179 0.00176 2.05599 R4 2.67677 -0.00600 0.00275 -0.01048 -0.00776 2.66901 R5 2.06124 -0.00053 -0.00135 -0.00081 -0.00216 2.05908 R6 2.64597 -0.00184 -0.00066 -0.00279 -0.00345 2.64252 R7 2.83236 0.00015 0.00300 0.00090 0.00385 2.83621 R8 2.67649 -0.00307 0.00138 -0.00647 -0.00511 2.67138 R9 2.81566 -0.00369 -0.00250 -0.00547 -0.00786 2.80780 R10 2.62790 -0.00131 0.00200 0.00003 0.00205 2.62995 R11 2.06020 -0.00064 0.00114 -0.00130 -0.00017 2.06003 R12 2.05875 -0.00023 0.00080 -0.00044 0.00036 2.05911 R13 2.10402 -0.00096 0.00667 0.00022 0.00689 2.11091 R14 2.68356 0.00073 -0.00405 0.00036 -0.00380 2.67977 R15 2.10629 -0.00022 -0.00162 -0.00048 -0.00210 2.10419 R16 2.09156 0.00088 -0.00095 0.00235 0.00140 2.09297 R17 3.45710 -0.00187 0.00007 -0.01535 -0.01522 3.44188 R18 2.11246 -0.00142 0.00274 -0.00422 -0.00148 2.11098 R19 3.14678 -0.00164 -0.00213 0.01465 0.01243 3.15922 R20 2.76731 -0.00270 0.00059 -0.00353 -0.00294 2.76437 A1 2.08680 0.00000 0.00065 0.00073 0.00139 2.08819 A2 2.09962 0.00008 -0.00192 -0.00063 -0.00256 2.09706 A3 2.09677 -0.00008 0.00127 -0.00009 0.00117 2.09794 A4 2.11388 -0.00032 -0.00124 -0.00263 -0.00395 2.10993 A5 2.08139 0.00090 -0.00005 0.00367 0.00366 2.08505 A6 2.08791 -0.00059 0.00129 -0.00104 0.00029 2.08820 A7 2.08150 0.00116 0.00101 0.00338 0.00446 2.08596 A8 2.03327 -0.00111 0.00244 0.00140 0.00414 2.03741 A9 2.16802 -0.00004 -0.00327 -0.00467 -0.00841 2.15962 A10 2.07901 0.00031 -0.00071 0.00122 0.00053 2.07954 A11 2.16706 -0.00029 0.00046 -0.00396 -0.00377 2.16329 A12 2.03646 -0.00002 0.00022 0.00264 0.00308 2.03954 A13 2.11293 -0.00067 0.00044 -0.00240 -0.00203 2.11090 A14 2.08676 -0.00013 0.00235 0.00014 0.00253 2.08928 A15 2.08347 0.00080 -0.00278 0.00226 -0.00049 2.08298 A16 2.09209 -0.00048 -0.00012 -0.00033 -0.00043 2.09167 A17 2.09432 0.00012 0.00184 0.00039 0.00222 2.09654 A18 2.09675 0.00036 -0.00172 -0.00006 -0.00179 2.09496 A19 1.94140 -0.00052 -0.00495 -0.00776 -0.01260 1.92879 A20 2.02703 0.00042 0.00108 0.00138 0.00163 2.02867 A21 1.94465 -0.00045 -0.00029 0.00063 0.00050 1.94515 A22 1.86493 0.00089 0.00032 0.00937 0.01010 1.87503 A23 1.90523 0.00006 0.00031 -0.00018 -0.00001 1.90523 A24 1.77043 -0.00034 0.00453 -0.00265 0.00194 1.77236 A25 1.93218 0.00001 0.00042 -0.00328 -0.00269 1.92949 A26 2.04920 0.00065 0.00098 -0.00043 0.00039 2.04959 A27 1.89606 0.00004 0.00191 0.00243 0.00422 1.90028 A28 1.85724 -0.00074 -0.00240 -0.00370 -0.00606 1.85118 A29 1.82401 0.00056 0.00330 0.00720 0.01043 1.83444 A30 1.89171 -0.00054 -0.00397 -0.00129 -0.00523 1.88649 A31 2.21664 -0.00246 -0.00038 -0.02901 -0.02989 2.18675 A32 1.82287 0.00098 -0.00157 0.00676 0.00458 1.82745 A33 1.83932 -0.00312 0.00530 -0.00060 0.00438 1.84370 A34 1.92760 0.00049 -0.00315 -0.05751 -0.06035 1.86725 D1 0.00445 -0.00008 -0.00136 -0.00181 -0.00317 0.00128 D2 -3.13966 -0.00007 -0.00064 -0.00197 -0.00267 3.14085 D3 -3.13808 -0.00006 -0.00136 -0.00181 -0.00315 -3.14122 D4 0.00100 -0.00004 -0.00064 -0.00197 -0.00264 -0.00165 D5 0.00605 0.00004 0.00045 0.00238 0.00287 0.00893 D6 3.14145 0.00005 0.00056 0.00227 0.00284 -3.13890 D7 -3.13461 0.00001 0.00046 0.00238 0.00285 -3.13176 D8 0.00079 0.00003 0.00057 0.00227 0.00282 0.00360 D9 -0.01724 0.00009 0.00159 -0.00070 0.00085 -0.01639 D10 -3.13002 -0.00010 -0.00259 -0.00483 -0.00760 -3.13762 D11 3.12687 0.00007 0.00088 -0.00055 0.00035 3.12722 D12 0.01410 -0.00012 -0.00331 -0.00468 -0.00810 0.00600 D13 0.01924 -0.00003 -0.00094 0.00260 0.00172 0.02096 D14 -3.08209 0.00007 0.00021 0.00595 0.00634 -3.07575 D15 3.12964 0.00015 0.00383 0.00720 0.01103 3.14068 D16 0.02831 0.00026 0.00498 0.01055 0.01566 0.04397 D17 1.33258 0.00034 0.00802 0.04150 0.04973 1.38232 D18 -2.81275 0.00144 0.00514 0.04884 0.05422 -2.75853 D19 -0.79765 0.00095 0.01146 0.04677 0.05820 -0.73945 D20 -1.77861 0.00013 0.00341 0.03699 0.04064 -1.73796 D21 0.35925 0.00122 0.00053 0.04432 0.04513 0.40438 D22 2.37435 0.00073 0.00685 0.04226 0.04911 2.42346 D23 -0.00909 0.00001 0.00009 -0.00198 -0.00192 -0.01100 D24 3.14122 0.00000 -0.00040 -0.00242 -0.00281 3.13841 D25 3.09523 -0.00010 -0.00096 -0.00523 -0.00637 3.08886 D26 -0.03765 -0.00011 -0.00146 -0.00567 -0.00727 -0.04492 D27 -2.36351 -0.00021 -0.00141 -0.02539 -0.02690 -2.39041 D28 -0.22671 -0.00071 -0.00357 -0.03360 -0.03714 -0.26386 D29 1.92630 -0.00091 -0.00659 -0.03361 -0.04035 1.88595 D30 0.81744 -0.00011 -0.00027 -0.02209 -0.02232 0.79512 D31 2.95424 -0.00061 -0.00243 -0.03030 -0.03256 2.92168 D32 -1.17593 -0.00081 -0.00545 -0.03032 -0.03577 -1.21170 D33 -0.00374 0.00001 0.00016 -0.00049 -0.00034 -0.00408 D34 -3.13913 -0.00001 0.00003 -0.00038 -0.00032 -3.13945 D35 3.12916 0.00001 0.00070 -0.00006 0.00057 3.12973 D36 -0.00623 0.00000 0.00057 0.00006 0.00059 -0.00564 D37 -0.55367 -0.00130 -0.00771 -0.06524 -0.07277 -0.62645 D38 1.62388 -0.00098 -0.01323 -0.06695 -0.08011 1.54377 D39 -2.66473 -0.00073 -0.01093 -0.06491 -0.07561 -2.74034 D40 0.06223 -0.00009 -0.00163 0.00856 0.00660 0.06883 D41 2.09415 -0.00044 -0.00355 -0.05320 -0.05706 2.03710 D42 2.23703 -0.00023 -0.00236 0.00078 -0.00171 2.23533 D43 -2.01423 -0.00058 -0.00429 -0.06098 -0.06536 -2.07960 D44 -2.09299 -0.00018 -0.00160 0.00669 0.00502 -2.08797 D45 -0.06107 -0.00053 -0.00352 -0.05507 -0.05864 -0.11971 D46 0.33394 0.00085 0.00728 0.03784 0.04485 0.37879 D47 -1.63574 0.00373 0.00335 0.06017 0.06308 -1.57266 Item Value Threshold Converged? Maximum Force 0.006001 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.176227 0.001800 NO RMS Displacement 0.030529 0.001200 NO Predicted change in Energy=-5.985559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.868100 1.428287 0.192914 2 6 0 -3.671134 2.137069 0.247127 3 6 0 -2.430828 1.478069 0.098212 4 6 0 -2.404828 0.092228 -0.086675 5 6 0 -3.625929 -0.617513 -0.146173 6 6 0 -4.844133 0.041621 -0.010611 7 1 0 -0.948746 2.559753 1.242179 8 1 0 -5.816794 1.948150 0.308793 9 1 0 -3.693209 3.214997 0.404771 10 6 0 -1.198900 2.331657 0.177668 11 6 0 -1.157214 -0.710069 -0.173033 12 1 0 -3.616366 -1.697659 -0.293015 13 1 0 -5.776443 -0.520485 -0.056873 14 1 0 -1.230423 -1.456226 -0.988238 15 8 0 -0.030859 1.804608 -0.429644 16 16 0 0.401535 0.189863 -0.451956 17 8 0 1.214735 -0.051281 0.739873 18 1 0 -1.048276 -1.310737 0.762493 19 1 0 -1.328582 3.286662 -0.380007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392135 0.000000 3 C 2.439620 1.412379 0.000000 4 C 2.816191 2.428236 1.398362 0.000000 5 C 2.417285 2.782885 2.424759 1.413634 0.000000 6 C 1.401727 2.415214 2.810564 2.441015 1.391710 7 H 4.212186 2.929196 2.162237 3.158276 4.380623 8 H 1.087982 2.154843 3.424921 3.904145 3.404337 9 H 2.148858 1.089619 2.168987 3.413669 3.872494 10 C 3.778802 2.480853 1.500857 2.557183 3.833138 11 C 4.298506 3.821324 2.546294 1.485826 2.470595 12 H 3.402132 3.872969 3.412302 2.171196 1.090123 13 H 2.164530 3.404017 3.900181 3.426965 2.154553 14 H 4.790431 4.516078 3.351333 2.142371 2.674128 15 O 4.891636 3.717546 2.478933 2.947135 4.344141 16 S 5.451477 4.568037 3.159816 2.831720 4.118959 17 O 6.284041 5.376187 4.005092 3.715510 4.953557 18 H 4.734737 4.362608 3.182791 2.128293 2.819669 19 H 4.038563 2.683731 2.171324 3.383602 4.535975 6 7 8 9 10 6 C 0.000000 7 H 4.804635 0.000000 8 H 2.164010 4.994312 0.000000 9 H 3.401101 2.943242 2.474616 0.000000 10 C 4.308995 1.117044 4.635646 2.655832 0.000000 11 C 3.766270 3.569036 5.386090 4.708638 3.062160 12 H 2.147617 5.253434 4.300695 4.962560 4.722401 13 H 1.089635 5.872143 2.495896 4.301954 5.398483 14 H 4.032146 4.602411 5.857206 5.461329 3.963381 15 O 5.143085 2.051281 5.834632 4.012263 1.418072 16 S 5.266289 3.210877 6.506760 5.162591 2.746835 17 O 6.105877 3.427894 7.322974 5.904979 3.438037 18 H 4.103059 3.901371 5.793527 5.254133 3.692119 19 H 4.798526 1.817735 4.733931 2.492483 1.113487 11 12 13 14 15 11 C 0.000000 12 H 2.652764 0.000000 13 H 4.624576 2.471322 0.000000 14 H 1.107551 2.496867 4.733851 0.000000 15 O 2.767332 5.014020 6.209408 3.519094 0.000000 16 S 1.821366 4.442018 6.231219 2.379179 1.671785 17 O 2.625555 5.207394 7.052058 3.307421 2.522617 18 H 1.117085 2.803371 4.863273 1.766183 3.487363 19 H 4.005754 5.484978 5.863638 4.782737 1.970541 16 17 18 19 16 S 0.000000 17 O 1.462840 0.000000 18 H 2.414257 2.589972 0.000000 19 H 3.548048 4.343323 4.745520 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.191682 0.462238 0.099611 2 6 0 -2.066515 1.281540 0.127588 3 6 0 -0.767568 0.732385 0.050248 4 6 0 -0.609877 -0.654381 -0.035949 5 6 0 -1.758841 -1.477246 -0.069611 6 6 0 -3.035447 -0.926809 -0.005157 7 1 0 0.578521 2.023131 1.144454 8 1 0 -4.186728 0.898112 0.159624 9 1 0 -2.191378 2.360961 0.208396 10 6 0 0.378472 1.700506 0.093892 11 6 0 0.707820 -1.340917 -0.040655 12 1 0 -1.646514 -2.559296 -0.139738 13 1 0 -3.910806 -1.575207 -0.030266 14 1 0 0.724787 -2.144604 -0.802540 15 8 0 1.605487 1.244358 -0.451355 16 16 0 2.184400 -0.320790 -0.351178 17 8 0 2.984553 -0.403081 0.870659 18 1 0 0.846607 -1.863479 0.936866 19 1 0 0.176616 2.598917 -0.532180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3509327 0.6815472 0.5551532 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8493781230 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005716 0.000303 0.002700 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.742494809148E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001271996 0.000648824 0.000166961 2 6 0.001370085 -0.001604126 -0.001414546 3 6 -0.002394941 0.002448922 -0.000129479 4 6 -0.000871613 -0.002216373 0.000679799 5 6 -0.000745805 0.000321284 -0.000555608 6 6 0.000789281 -0.000734045 -0.000113554 7 1 -0.000239708 -0.000924716 -0.002221232 8 1 -0.000262663 -0.000102403 0.000007736 9 1 0.000323649 0.000078292 -0.000046618 10 6 0.000799291 0.000737578 0.007460714 11 6 -0.000442710 -0.000647792 0.001367121 12 1 0.000433289 0.000598301 0.000063941 13 1 0.000163144 0.000415484 0.000015051 14 1 -0.000295155 -0.001002525 -0.000596796 15 8 -0.002902333 -0.001130577 -0.009124715 16 16 0.003406481 0.005386723 0.003236297 17 8 -0.000407585 -0.003488308 0.000967018 18 1 0.000003739 0.000669728 -0.000461021 19 1 0.000001560 0.000545728 0.000698932 ------------------------------------------------------------------- Cartesian Forces: Max 0.009124715 RMS 0.002114631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003541647 RMS 0.000903576 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 DE= -7.46D-04 DEPred=-5.99D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 4.5113D+00 7.5017D-01 Trust test= 1.25D+00 RLast= 2.50D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00606 0.01155 0.01534 0.02029 0.02147 Eigenvalues --- 0.02152 0.02191 0.02281 0.02618 0.03020 Eigenvalues --- 0.03465 0.04516 0.05817 0.07188 0.07849 Eigenvalues --- 0.08196 0.10694 0.11956 0.12187 0.13328 Eigenvalues --- 0.14113 0.15999 0.16048 0.16161 0.16772 Eigenvalues --- 0.17725 0.21939 0.22125 0.22738 0.23373 Eigenvalues --- 0.24569 0.25440 0.26652 0.29664 0.31552 Eigenvalues --- 0.33457 0.33681 0.33740 0.34058 0.35949 Eigenvalues --- 0.37268 0.38361 0.41217 0.42426 0.47073 Eigenvalues --- 0.49087 0.50241 0.53786 0.58821 0.68829 Eigenvalues --- 0.76565 RFO step: Lambda=-1.23121237D-03 EMin= 6.05659711D-03 Quartic linear search produced a step of 0.37150. Iteration 1 RMS(Cart)= 0.03748021 RMS(Int)= 0.00154941 Iteration 2 RMS(Cart)= 0.00171127 RMS(Int)= 0.00045982 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00045980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63075 -0.00106 0.00067 0.00500 0.00573 2.63648 R2 2.64888 0.00010 -0.00082 -0.00366 -0.00434 2.64454 R3 2.05599 0.00018 0.00065 0.00146 0.00211 2.05810 R4 2.66901 -0.00297 -0.00288 -0.00227 -0.00524 2.66377 R5 2.05908 0.00006 -0.00080 -0.00349 -0.00430 2.05478 R6 2.64252 0.00111 -0.00128 0.00310 0.00184 2.64436 R7 2.83621 -0.00021 0.00143 0.01151 0.01272 2.84893 R8 2.67138 -0.00092 -0.00190 0.00030 -0.00165 2.66973 R9 2.80780 -0.00011 -0.00292 -0.00571 -0.00824 2.79956 R10 2.62995 -0.00099 0.00076 0.00546 0.00631 2.63626 R11 2.06003 -0.00060 -0.00006 0.00077 0.00071 2.06074 R12 2.05911 -0.00035 0.00013 0.00090 0.00103 2.06014 R13 2.11091 -0.00236 0.00256 0.01150 0.01406 2.12497 R14 2.67977 0.00168 -0.00141 -0.00221 -0.00407 2.67570 R15 2.10419 0.00012 -0.00078 -0.00184 -0.00262 2.10156 R16 2.09297 0.00113 0.00052 0.00263 0.00315 2.09612 R17 3.44188 0.00138 -0.00565 0.00712 0.00176 3.44364 R18 2.11098 -0.00075 -0.00055 0.00358 0.00303 2.11401 R19 3.15922 -0.00005 0.00462 -0.01285 -0.00845 3.15076 R20 2.76437 0.00114 -0.00109 0.00303 0.00193 2.76630 A1 2.08819 0.00015 0.00052 0.00254 0.00308 2.09127 A2 2.09706 0.00015 -0.00095 -0.00356 -0.00452 2.09254 A3 2.09794 -0.00030 0.00043 0.00102 0.00145 2.09938 A4 2.10993 0.00007 -0.00147 -0.00559 -0.00727 2.10266 A5 2.08505 0.00030 0.00136 0.00351 0.00497 2.09002 A6 2.08820 -0.00037 0.00011 0.00209 0.00231 2.09051 A7 2.08596 0.00026 0.00166 0.00663 0.00853 2.09449 A8 2.03741 -0.00067 0.00154 0.00942 0.01182 2.04923 A9 2.15962 0.00041 -0.00312 -0.01580 -0.02016 2.13946 A10 2.07954 -0.00015 0.00020 -0.00374 -0.00354 2.07600 A11 2.16329 -0.00029 -0.00140 -0.00238 -0.00436 2.15893 A12 2.03954 0.00045 0.00115 0.00604 0.00774 2.04728 A13 2.11090 -0.00036 -0.00075 -0.00045 -0.00134 2.10956 A14 2.08928 -0.00027 0.00094 0.00367 0.00468 2.09396 A15 2.08298 0.00063 -0.00018 -0.00322 -0.00333 2.07965 A16 2.09167 0.00002 -0.00016 0.00064 0.00054 2.09221 A17 2.09654 -0.00029 0.00082 0.00221 0.00300 2.09955 A18 2.09496 0.00027 -0.00067 -0.00284 -0.00353 2.09143 A19 1.92879 0.00081 -0.00468 -0.01247 -0.01670 1.91210 A20 2.02867 -0.00046 0.00061 -0.00886 -0.01054 2.01813 A21 1.94515 -0.00041 0.00019 0.00086 0.00165 1.94680 A22 1.87503 0.00022 0.00375 0.01294 0.01736 1.89239 A23 1.90523 -0.00022 0.00000 -0.00062 -0.00090 1.90433 A24 1.77236 0.00001 0.00072 0.01054 0.01193 1.78430 A25 1.92949 -0.00028 -0.00100 -0.00091 -0.00165 1.92784 A26 2.04959 -0.00007 0.00015 0.00140 0.00110 2.05069 A27 1.90028 0.00018 0.00157 0.00922 0.01071 1.91099 A28 1.85118 0.00026 -0.00225 -0.01160 -0.01375 1.83743 A29 1.83444 -0.00001 0.00388 0.01337 0.01711 1.85156 A30 1.88649 -0.00007 -0.00194 -0.01049 -0.01231 1.87418 A31 2.18675 -0.00057 -0.01110 -0.01464 -0.02806 2.15870 A32 1.82745 0.00012 0.00170 -0.00891 -0.00881 1.81864 A33 1.84370 -0.00267 0.00163 0.00037 0.00176 1.84546 A34 1.86725 0.00312 -0.02242 0.02379 0.00196 1.86921 D1 0.00128 -0.00011 -0.00118 -0.00751 -0.00872 -0.00744 D2 3.14085 -0.00012 -0.00099 -0.00614 -0.00722 3.13364 D3 -3.14122 -0.00003 -0.00117 -0.00542 -0.00658 3.13538 D4 -0.00165 -0.00003 -0.00098 -0.00406 -0.00508 -0.00673 D5 0.00893 0.00005 0.00107 0.00333 0.00443 0.01335 D6 -3.13890 0.00009 0.00105 0.00514 0.00622 -3.13267 D7 -3.13176 -0.00004 0.00106 0.00124 0.00229 -3.12947 D8 0.00360 0.00000 0.00105 0.00306 0.00408 0.00769 D9 -0.01639 0.00007 0.00032 0.00650 0.00684 -0.00954 D10 -3.13762 -0.00015 -0.00282 -0.00673 -0.00981 3.13576 D11 3.12722 0.00007 0.00013 0.00513 0.00534 3.13256 D12 0.00600 -0.00014 -0.00301 -0.00810 -0.01131 -0.00531 D13 0.02096 0.00005 0.00064 -0.00139 -0.00077 0.02019 D14 -3.07575 -0.00016 0.00236 0.00081 0.00322 -3.07253 D15 3.14068 0.00027 0.00410 0.01316 0.01719 -3.12532 D16 0.04397 0.00006 0.00582 0.01535 0.02117 0.06514 D17 1.38232 0.00050 0.01848 0.06634 0.08510 1.46741 D18 -2.75853 0.00112 0.02014 0.06677 0.08690 -2.67163 D19 -0.73945 0.00051 0.02162 0.07516 0.09652 -0.64293 D20 -1.73796 0.00028 0.01510 0.05219 0.06760 -1.67036 D21 0.40438 0.00089 0.01676 0.05262 0.06941 0.47378 D22 2.42346 0.00028 0.01824 0.06102 0.07903 2.50248 D23 -0.01100 -0.00011 -0.00071 -0.00263 -0.00336 -0.01436 D24 3.13841 -0.00007 -0.00104 -0.00373 -0.00474 3.13366 D25 3.08886 0.00007 -0.00237 -0.00487 -0.00738 3.08148 D26 -0.04492 0.00010 -0.00270 -0.00597 -0.00876 -0.05368 D27 -2.39041 -0.00009 -0.00999 -0.01832 -0.02836 -2.41877 D28 -0.26386 -0.00003 -0.01380 -0.03381 -0.04755 -0.31141 D29 1.88595 -0.00003 -0.01499 -0.03917 -0.05435 1.83160 D30 0.79512 -0.00028 -0.00829 -0.01594 -0.02418 0.77094 D31 2.92168 -0.00022 -0.01210 -0.03143 -0.04337 2.87831 D32 -1.21170 -0.00022 -0.01329 -0.03679 -0.05016 -1.26187 D33 -0.00408 0.00007 -0.00013 0.00175 0.00165 -0.00243 D34 -3.13945 0.00003 -0.00012 -0.00008 -0.00016 -3.13961 D35 3.12973 0.00004 0.00021 0.00288 0.00305 3.13278 D36 -0.00564 -0.00001 0.00022 0.00105 0.00125 -0.00440 D37 -0.62645 -0.00193 -0.02704 -0.10498 -0.13166 -0.75811 D38 1.54377 -0.00100 -0.02976 -0.11735 -0.14735 1.39642 D39 -2.74034 -0.00117 -0.02809 -0.10866 -0.13631 -2.87665 D40 0.06883 -0.00085 0.00245 -0.00763 -0.00555 0.06329 D41 2.03710 0.00161 -0.02120 0.01532 -0.00631 2.03079 D42 2.23533 -0.00105 -0.00063 -0.01740 -0.01815 2.21717 D43 -2.07960 0.00140 -0.02428 0.00555 -0.01891 -2.09851 D44 -2.08797 -0.00097 0.00186 -0.01226 -0.01043 -2.09840 D45 -0.11971 0.00148 -0.02178 0.01069 -0.01118 -0.13089 D46 0.37879 0.00186 0.01666 0.07667 0.09241 0.47120 D47 -1.57266 0.00354 0.02343 0.07050 0.09347 -1.47919 Item Value Threshold Converged? Maximum Force 0.003542 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.177256 0.001800 NO RMS Displacement 0.037981 0.001200 NO Predicted change in Energy=-7.408746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.871659 1.429622 0.183594 2 6 0 -3.672959 2.140821 0.245259 3 6 0 -2.438436 1.474267 0.108718 4 6 0 -2.408709 0.087875 -0.078828 5 6 0 -3.629991 -0.618467 -0.152594 6 6 0 -4.849959 0.045865 -0.024127 7 1 0 -0.896776 2.465953 1.254138 8 1 0 -5.819926 1.953332 0.296080 9 1 0 -3.691433 3.217044 0.399277 10 6 0 -1.186364 2.311072 0.178677 11 6 0 -1.159588 -0.705706 -0.147127 12 1 0 -3.626556 -1.698137 -0.305860 13 1 0 -5.782255 -0.516252 -0.081923 14 1 0 -1.229457 -1.470520 -0.947467 15 8 0 -0.065760 1.795946 -0.516825 16 16 0 0.391221 0.193004 -0.475869 17 8 0 1.216515 0.011166 0.719423 18 1 0 -1.022795 -1.269545 0.809344 19 1 0 -1.329609 3.301653 -0.306085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395166 0.000000 3 C 2.434784 1.409605 0.000000 4 C 2.816962 2.432683 1.399336 0.000000 5 C 2.418560 2.788154 2.422317 1.412759 0.000000 6 C 1.399429 2.418003 2.805962 2.442224 1.395050 7 H 4.244966 2.971656 2.161514 3.117370 4.354653 8 H 1.089099 2.155738 3.420393 3.906007 3.407533 9 H 2.152749 1.087345 2.166033 3.415504 3.875498 10 C 3.789245 2.493305 1.507588 2.550106 3.829262 11 C 4.295169 3.817554 2.540313 1.481466 2.471949 12 H 3.401871 3.878593 3.412865 2.173598 1.090499 13 H 2.164743 3.408257 3.896105 3.427213 2.155848 14 H 4.791218 4.520518 3.353943 2.138637 2.668405 15 O 4.870467 3.702917 2.474747 2.932365 4.320393 16 S 5.446285 4.564162 3.160749 2.829894 4.114989 17 O 6.274153 5.354177 3.984004 3.712861 4.964420 18 H 4.742449 4.355704 3.165978 2.133587 2.854242 19 H 4.036137 2.672602 2.177361 3.397716 4.547819 6 7 8 9 10 6 C 0.000000 7 H 4.808164 0.000000 8 H 2.163746 5.041633 0.000000 9 H 3.402621 3.017455 2.477519 0.000000 10 C 4.312101 1.124484 4.648834 2.672980 0.000000 11 C 3.768134 3.477360 5.383835 4.700720 3.034438 12 H 2.148867 5.217752 4.301910 4.965927 4.718375 13 H 1.090180 5.877628 2.498630 4.305879 5.402211 14 H 4.032372 4.522562 5.860170 5.463361 3.945947 15 O 5.118017 2.067802 5.813434 4.000533 1.415921 16 S 5.262669 3.133393 6.501770 5.155459 2.720921 17 O 6.111970 3.282970 7.311821 5.870954 3.369836 18 H 4.131847 3.763996 5.801969 5.236340 3.639410 19 H 4.803386 1.822096 4.726894 2.466355 1.112099 11 12 13 14 15 11 C 0.000000 12 H 2.663841 0.000000 13 H 4.627007 2.468610 0.000000 14 H 1.109219 2.491898 4.731571 0.000000 15 O 2.755250 4.993235 6.181724 3.494202 0.000000 16 S 1.822295 4.443855 6.226559 2.369877 1.667313 17 O 2.628817 5.237199 7.064213 3.310090 2.521503 18 H 1.118688 2.864776 4.900435 1.780305 3.474460 19 H 4.014113 5.502169 5.869642 4.816123 1.977088 16 17 18 19 16 S 0.000000 17 O 1.463864 0.000000 18 H 2.406296 2.581243 0.000000 19 H 3.557215 4.285057 4.715311 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.188069 0.473871 0.090676 2 6 0 -2.058135 1.291197 0.132087 3 6 0 -0.766794 0.729280 0.071475 4 6 0 -0.611027 -0.658382 -0.019471 5 6 0 -1.763506 -1.473690 -0.073829 6 6 0 -3.039918 -0.913225 -0.020766 7 1 0 0.647724 1.927792 1.182714 8 1 0 -4.181226 0.917639 0.144013 9 1 0 -2.174724 2.369374 0.211205 10 6 0 0.405116 1.676727 0.113802 11 6 0 0.703845 -1.340714 -0.002932 12 1 0 -1.661616 -2.556577 -0.152321 13 1 0 -3.917655 -1.558482 -0.062166 14 1 0 0.724795 -2.160173 -0.750204 15 8 0 1.586636 1.218067 -0.517445 16 16 0 2.179813 -0.331703 -0.355317 17 8 0 2.981533 -0.359764 0.869165 18 1 0 0.860365 -1.825405 0.993079 19 1 0 0.190908 2.616287 -0.441272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3673194 0.6821041 0.5578546 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1439326649 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003139 -0.000509 0.001098 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.753468207248E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001440946 0.002792719 0.000432134 2 6 0.000660653 -0.004228651 -0.001227087 3 6 0.002245661 0.004975174 -0.002299539 4 6 -0.004542306 -0.001878377 0.001703511 5 6 -0.001960269 0.001004892 -0.000404056 6 6 0.002480576 -0.002260156 -0.000421895 7 1 -0.000078537 -0.000804103 -0.005891314 8 1 0.000099581 -0.000440910 -0.000137494 9 1 0.000013906 0.000871761 0.000108875 10 6 -0.003776109 0.000902743 0.013087612 11 6 0.002984499 -0.002717402 0.000719116 12 1 0.000739173 0.000963310 0.000219488 13 1 0.000388037 0.000708222 0.000126056 14 1 -0.000656015 -0.001611874 0.000783261 15 8 -0.003857124 0.000843506 -0.008673826 16 16 0.005226163 0.003885303 0.002144288 17 8 -0.000660896 -0.003541696 0.000996284 18 1 -0.001470533 0.000459536 -0.001569129 19 1 0.000722595 0.000076003 0.000303715 ------------------------------------------------------------------- Cartesian Forces: Max 0.013087612 RMS 0.002994448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005765451 RMS 0.001376989 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -1.10D-03 DEPred=-7.41D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 4.5113D+00 1.0907D+00 Trust test= 1.48D+00 RLast= 3.64D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01156 0.01536 0.02028 0.02145 Eigenvalues --- 0.02152 0.02208 0.02283 0.02653 0.03024 Eigenvalues --- 0.03500 0.04591 0.05835 0.07057 0.07803 Eigenvalues --- 0.08359 0.10640 0.11975 0.12268 0.13765 Eigenvalues --- 0.14188 0.15999 0.16061 0.16171 0.16551 Eigenvalues --- 0.17462 0.21903 0.22240 0.22723 0.23650 Eigenvalues --- 0.24518 0.25496 0.26932 0.29598 0.31179 Eigenvalues --- 0.33482 0.33682 0.33729 0.33993 0.37202 Eigenvalues --- 0.37992 0.38743 0.41185 0.42621 0.47457 Eigenvalues --- 0.49116 0.52763 0.53814 0.63771 0.73137 Eigenvalues --- 0.79848 RFO step: Lambda=-1.37724618D-03 EMin= 2.36719013D-03 Quartic linear search produced a step of 1.24526. Iteration 1 RMS(Cart)= 0.07216761 RMS(Int)= 0.01502481 Iteration 2 RMS(Cart)= 0.01588153 RMS(Int)= 0.00254173 Iteration 3 RMS(Cart)= 0.00031349 RMS(Int)= 0.00252718 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00252718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63648 -0.00245 0.00713 -0.00172 0.00571 2.64219 R2 2.64454 0.00059 -0.00541 0.00030 -0.00426 2.64028 R3 2.05810 -0.00031 0.00263 0.00015 0.00277 2.06087 R4 2.66377 -0.00300 -0.00653 -0.00833 -0.01541 2.64835 R5 2.05478 0.00088 -0.00535 0.00212 -0.00324 2.05155 R6 2.64436 0.00212 0.00229 0.00222 0.00451 2.64887 R7 2.84893 -0.00356 0.01584 -0.00393 0.01044 2.85936 R8 2.66973 -0.00168 -0.00206 -0.00605 -0.00840 2.66133 R9 2.79956 0.00254 -0.01026 0.00142 -0.00663 2.79293 R10 2.63626 -0.00277 0.00786 -0.00186 0.00655 2.64281 R11 2.06074 -0.00098 0.00089 -0.00229 -0.00140 2.05935 R12 2.06014 -0.00070 0.00128 -0.00138 -0.00010 2.06004 R13 2.12497 -0.00577 0.01751 -0.01405 0.00346 2.12842 R14 2.67570 0.00256 -0.00506 0.00506 -0.00266 2.67304 R15 2.10156 -0.00016 -0.00327 -0.00183 -0.00510 2.09647 R16 2.09612 0.00059 0.00393 0.00261 0.00653 2.10265 R17 3.44364 0.00236 0.00219 -0.00067 0.00339 3.44703 R18 2.11401 -0.00175 0.00377 -0.00696 -0.00319 2.11083 R19 3.15076 0.00305 -0.01052 0.01024 -0.00141 3.14936 R20 2.76630 0.00088 0.00241 -0.00053 0.00188 2.76818 A1 2.09127 -0.00013 0.00383 -0.00063 0.00334 2.09461 A2 2.09254 0.00042 -0.00563 0.00227 -0.00344 2.08910 A3 2.09938 -0.00029 0.00180 -0.00164 0.00009 2.09947 A4 2.10266 0.00075 -0.00906 0.00032 -0.01002 2.09264 A5 2.09002 -0.00034 0.00619 0.00011 0.00694 2.09696 A6 2.09051 -0.00040 0.00287 -0.00043 0.00308 2.09359 A7 2.09449 -0.00078 0.01062 -0.00021 0.01192 2.10641 A8 2.04923 -0.00117 0.01472 0.00407 0.02397 2.07321 A9 2.13946 0.00195 -0.02510 -0.00389 -0.03596 2.10350 A10 2.07600 0.00012 -0.00441 0.00176 -0.00275 2.07325 A11 2.15893 -0.00010 -0.00543 -0.00682 -0.01536 2.14357 A12 2.04728 -0.00001 0.00964 0.00499 0.01779 2.06507 A13 2.10956 -0.00022 -0.00167 -0.00206 -0.00449 2.10507 A14 2.09396 -0.00065 0.00583 -0.00258 0.00363 2.09759 A15 2.07965 0.00087 -0.00415 0.00463 0.00086 2.08051 A16 2.09221 0.00026 0.00067 0.00076 0.00184 2.09404 A17 2.09955 -0.00056 0.00374 -0.00254 0.00100 2.10054 A18 2.09143 0.00030 -0.00440 0.00177 -0.00283 2.08859 A19 1.91210 0.00234 -0.02079 0.01531 -0.00319 1.90891 A20 2.01813 -0.00152 -0.01312 -0.01931 -0.04496 1.97317 A21 1.94680 0.00019 0.00205 0.00454 0.01036 1.95716 A22 1.89239 -0.00034 0.02162 0.00860 0.03348 1.92587 A23 1.90433 -0.00049 -0.00112 -0.00052 -0.00268 1.90165 A24 1.78430 -0.00037 0.01486 -0.00954 0.00957 1.79386 A25 1.92784 -0.00003 -0.00206 0.00045 -0.00040 1.92743 A26 2.05069 -0.00141 0.00137 -0.00641 -0.00732 2.04337 A27 1.91099 -0.00036 0.01334 -0.00464 0.00848 1.91948 A28 1.83743 0.00130 -0.01712 0.00567 -0.01074 1.82670 A29 1.85156 -0.00083 0.02131 -0.00278 0.01816 1.86972 A30 1.87418 0.00143 -0.01533 0.00839 -0.00635 1.86783 A31 2.15870 0.00005 -0.03494 -0.03160 -0.07910 2.07960 A32 1.81864 -0.00014 -0.01097 -0.00156 -0.02097 1.79767 A33 1.84546 -0.00287 0.00219 -0.01219 -0.01126 1.83420 A34 1.86921 0.00310 0.00244 -0.01583 -0.01078 1.85843 D1 -0.00744 0.00001 -0.01085 0.00081 -0.01018 -0.01762 D2 3.13364 -0.00001 -0.00899 -0.00028 -0.00951 3.12413 D3 3.13538 0.00004 -0.00820 -0.00003 -0.00825 3.12713 D4 -0.00673 0.00002 -0.00633 -0.00113 -0.00757 -0.01430 D5 0.01335 0.00000 0.00552 0.00099 0.00655 0.01991 D6 -3.13267 0.00001 0.00775 -0.00061 0.00723 -3.12545 D7 -3.12947 -0.00003 0.00285 0.00184 0.00461 -3.12486 D8 0.00769 -0.00002 0.00509 0.00024 0.00528 0.01297 D9 -0.00954 -0.00004 0.00852 -0.00315 0.00561 -0.00393 D10 3.13576 0.00004 -0.01221 0.00216 -0.01085 3.12491 D11 3.13256 -0.00002 0.00665 -0.00205 0.00494 3.13750 D12 -0.00531 0.00006 -0.01408 0.00326 -0.01153 -0.01684 D13 0.02019 0.00009 -0.00096 0.00368 0.00254 0.02273 D14 -3.07253 -0.00019 0.00400 0.00551 0.00923 -3.06330 D15 -3.12532 -0.00001 0.02141 -0.00190 0.01943 -3.10589 D16 0.06514 -0.00029 0.02637 -0.00007 0.02612 0.09127 D17 1.46741 0.00074 0.10597 0.06339 0.17081 1.63822 D18 -2.67163 0.00104 0.10821 0.07294 0.18001 -2.49161 D19 -0.64293 -0.00033 0.12019 0.05079 0.16959 -0.47334 D20 -1.67036 0.00084 0.08418 0.06884 0.15427 -1.51610 D21 0.47378 0.00114 0.08643 0.07838 0.16347 0.63725 D22 2.50248 -0.00024 0.09841 0.05623 0.15305 2.65553 D23 -0.01436 -0.00009 -0.00418 -0.00189 -0.00606 -0.02042 D24 3.13366 -0.00004 -0.00591 0.00003 -0.00577 3.12790 D25 3.08148 0.00017 -0.00919 -0.00393 -0.01335 3.06813 D26 -0.05368 0.00021 -0.01091 -0.00201 -0.01306 -0.06674 D27 -2.41877 -0.00061 -0.03531 -0.03964 -0.07492 -2.49369 D28 -0.31141 0.00008 -0.05921 -0.03638 -0.09501 -0.40642 D29 1.83160 0.00064 -0.06768 -0.03376 -0.10200 1.72960 D30 0.77094 -0.00088 -0.03010 -0.03776 -0.06773 0.70322 D31 2.87831 -0.00020 -0.05400 -0.03450 -0.08781 2.79049 D32 -1.26187 0.00036 -0.06247 -0.03189 -0.09481 -1.35668 D33 -0.00243 0.00005 0.00205 -0.00044 0.00171 -0.00072 D34 -3.13961 0.00005 -0.00020 0.00116 0.00103 -3.13858 D35 3.13278 0.00000 0.00380 -0.00237 0.00143 3.13421 D36 -0.00440 -0.00001 0.00155 -0.00077 0.00075 -0.00365 D37 -0.75811 -0.00200 -0.16395 -0.11296 -0.27375 -1.03186 D38 1.39642 -0.00027 -0.18349 -0.09973 -0.28433 1.11209 D39 -2.87665 -0.00114 -0.16974 -0.10139 -0.26875 3.13779 D40 0.06329 -0.00084 -0.00691 0.00133 -0.00702 0.05626 D41 2.03079 0.00143 -0.00786 -0.02168 -0.03139 1.99940 D42 2.21717 -0.00078 -0.02261 0.00218 -0.02081 2.19637 D43 -2.09851 0.00149 -0.02355 -0.02084 -0.04517 -2.14368 D44 -2.09840 -0.00052 -0.01298 0.00519 -0.00782 -2.10622 D45 -0.13089 0.00175 -0.01393 -0.01782 -0.03219 -0.16308 D46 0.47120 0.00192 0.11507 0.07133 0.18090 0.65211 D47 -1.47919 0.00396 0.11640 0.09189 0.20617 -1.27302 Item Value Threshold Converged? Maximum Force 0.005765 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.376557 0.001800 NO RMS Displacement 0.082050 0.001200 NO Predicted change in Energy=-1.374555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.872912 1.434075 0.162945 2 6 0 -3.671189 2.144334 0.242430 3 6 0 -2.450091 1.466554 0.125851 4 6 0 -2.417857 0.078354 -0.065673 5 6 0 -3.636177 -0.620794 -0.166822 6 6 0 -4.855948 0.053869 -0.053506 7 1 0 -0.783601 2.266688 1.253364 8 1 0 -5.820953 1.962836 0.267654 9 1 0 -3.682178 3.219228 0.394346 10 6 0 -1.165321 2.262961 0.193714 11 6 0 -1.159875 -0.696744 -0.098263 12 1 0 -3.637639 -1.698472 -0.328628 13 1 0 -5.789853 -0.503021 -0.131425 14 1 0 -1.225523 -1.512309 -0.852314 15 8 0 -0.168117 1.781700 -0.686525 16 16 0 0.362973 0.209789 -0.530036 17 8 0 1.187604 0.168279 0.679949 18 1 0 -0.983070 -1.179190 0.893542 19 1 0 -1.304769 3.310857 -0.142800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398186 0.000000 3 C 2.423323 1.401449 0.000000 4 C 2.813813 2.435989 1.401721 0.000000 5 C 2.420898 2.795469 2.418570 1.408313 0.000000 6 C 1.397178 2.421006 2.795710 2.438244 1.398517 7 H 4.313320 3.061883 2.165338 3.033060 4.300194 8 H 1.090566 2.157559 3.410149 3.904286 3.411328 9 H 2.158279 1.085632 2.159165 3.416901 3.881082 10 C 3.799241 2.509148 1.513110 2.531529 3.814599 11 C 4.288970 3.807164 2.528783 1.477957 2.478416 12 H 3.402998 3.885150 3.410897 2.171204 1.089758 13 H 2.163279 3.411303 3.885799 3.422379 2.157184 14 H 4.797434 4.533297 3.366006 2.137913 2.660066 15 O 4.793489 3.642249 2.442678 2.889321 4.250825 16 S 5.421586 4.540224 3.150075 2.822397 4.100609 17 O 6.212841 5.263468 3.901970 3.682851 4.960698 18 H 4.742762 4.323857 3.121132 2.135444 2.911212 19 H 4.043197 2.666295 2.187553 3.419648 4.570988 6 7 8 9 10 6 C 0.000000 7 H 4.815442 0.000000 8 H 2.162992 5.141874 0.000000 9 H 3.405555 3.169699 2.483734 0.000000 10 C 4.308356 1.126314 4.665882 2.699864 0.000000 11 C 3.771787 3.278781 5.378933 4.683963 2.974077 12 H 2.151899 5.135244 4.304369 4.970760 4.698740 13 H 1.090128 5.886552 2.498136 4.309741 5.398395 14 H 4.033731 4.348562 5.869322 5.475103 3.917967 15 O 5.036057 2.092176 5.735663 3.947580 1.414513 16 S 5.242950 2.953976 6.476915 5.125861 2.659890 17 O 6.088971 2.935604 7.246399 5.753663 3.187534 18 H 4.173310 3.470351 5.802515 5.184637 3.517297 19 H 4.819421 1.819665 4.730915 2.439056 1.109402 11 12 13 14 15 11 C 0.000000 12 H 2.682507 0.000000 13 H 4.634148 2.469822 0.000000 14 H 1.112677 2.475319 4.729847 0.000000 15 O 2.733554 4.927197 6.093604 3.463537 0.000000 16 S 1.824087 4.436995 6.206792 2.364912 1.666568 17 O 2.620026 5.271144 7.056478 3.315930 2.511645 18 H 1.117001 2.968179 4.961142 1.793812 3.453640 19 H 4.010467 5.529032 5.887426 4.875718 1.981397 16 17 18 19 16 S 0.000000 17 O 1.464856 0.000000 18 H 2.401597 2.563810 0.000000 19 H 3.542307 4.094464 4.619310 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167766 0.506147 0.069212 2 6 0 -2.026074 1.310387 0.137479 3 6 0 -0.754398 0.722154 0.107827 4 6 0 -0.611758 -0.669188 0.014858 5 6 0 -1.770008 -1.465107 -0.076319 6 6 0 -3.040007 -0.880090 -0.049660 7 1 0 0.804622 1.721947 1.229681 8 1 0 -4.155794 0.966327 0.106212 9 1 0 -2.122734 2.389030 0.213522 10 6 0 0.464072 1.617693 0.161159 11 6 0 0.700784 -1.345752 0.076928 12 1 0 -1.685178 -2.548141 -0.162428 13 1 0 -3.926291 -1.511077 -0.118470 14 1 0 0.724246 -2.212777 -0.620042 15 8 0 1.526512 1.156424 -0.650813 16 16 0 2.166959 -0.355944 -0.367936 17 8 0 2.946637 -0.252549 0.867870 18 1 0 0.875865 -1.745437 1.105173 19 1 0 0.259646 2.626782 -0.252026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3974918 0.6890415 0.5680931 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2949472246 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008156 -0.001040 0.002626 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.769213827886E-01 A.U. after 18 cycles NFock= 17 Conv=0.25D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041029 0.003827869 0.000535823 2 6 -0.002098175 -0.004522669 -0.000823607 3 6 0.008509347 0.006341244 -0.002979371 4 6 -0.006334343 -0.001050546 0.002499963 5 6 -0.003386606 0.000785703 -0.000429283 6 6 0.003038313 -0.002726985 -0.000470193 7 1 0.000141417 0.000253158 -0.007451535 8 1 0.000662928 -0.000780140 -0.000328160 9 1 -0.000513600 0.001548074 0.000252878 10 6 -0.008776438 0.002697135 0.014981454 11 6 0.005066429 -0.005502028 -0.002514461 12 1 0.000590304 0.000739676 0.000280365 13 1 0.000397752 0.000702104 0.000199751 14 1 -0.000840726 -0.001419612 0.002990642 15 8 -0.002338274 0.001797949 -0.007135425 16 16 0.006311634 0.001009980 -0.000357853 17 8 0.001418710 -0.003541955 0.002128502 18 1 -0.002335423 -0.000584936 -0.001424749 19 1 0.000445720 0.000425979 0.000045259 ------------------------------------------------------------------- Cartesian Forces: Max 0.014981454 RMS 0.003770466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007689073 RMS 0.001993506 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.57D-03 DEPred=-1.37D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 4.5113D+00 2.1948D+00 Trust test= 1.15D+00 RLast= 7.32D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.01158 0.01539 0.02028 0.02144 Eigenvalues --- 0.02152 0.02200 0.02280 0.02654 0.03032 Eigenvalues --- 0.03510 0.04626 0.05912 0.07199 0.07737 Eigenvalues --- 0.08404 0.10323 0.11674 0.12092 0.13292 Eigenvalues --- 0.14183 0.15996 0.16035 0.16129 0.16211 Eigenvalues --- 0.17626 0.21512 0.22048 0.22554 0.23373 Eigenvalues --- 0.24559 0.25326 0.26770 0.29449 0.30856 Eigenvalues --- 0.33464 0.33682 0.33730 0.33951 0.37130 Eigenvalues --- 0.37653 0.38268 0.41187 0.42710 0.47445 Eigenvalues --- 0.49076 0.53078 0.54008 0.65307 0.69170 Eigenvalues --- 0.79175 RFO step: Lambda=-9.62708342D-04 EMin= 3.18431678D-03 Quartic linear search produced a step of 0.14840. Iteration 1 RMS(Cart)= 0.02361404 RMS(Int)= 0.00085965 Iteration 2 RMS(Cart)= 0.00074783 RMS(Int)= 0.00051210 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00051210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64219 -0.00230 0.00085 -0.00153 -0.00062 2.64157 R2 2.64028 0.00075 -0.00063 0.00046 0.00000 2.64029 R3 2.06087 -0.00099 0.00041 -0.00092 -0.00051 2.06037 R4 2.64835 0.00079 -0.00229 -0.00005 -0.00245 2.64590 R5 2.05155 0.00157 -0.00048 0.00218 0.00170 2.05325 R6 2.64887 0.00441 0.00067 0.00442 0.00505 2.65392 R7 2.85936 -0.00528 0.00155 -0.00416 -0.00293 2.85643 R8 2.66133 -0.00013 -0.00125 -0.00149 -0.00279 2.65853 R9 2.79293 0.00607 -0.00098 0.00608 0.00552 2.79845 R10 2.64281 -0.00311 0.00097 -0.00233 -0.00125 2.64157 R11 2.05935 -0.00077 -0.00021 -0.00115 -0.00135 2.05799 R12 2.06004 -0.00071 -0.00001 -0.00076 -0.00077 2.05927 R13 2.12842 -0.00696 0.00051 -0.01202 -0.01150 2.11692 R14 2.67304 0.00625 -0.00039 0.01699 0.01604 2.68908 R15 2.09647 0.00033 -0.00076 0.00119 0.00043 2.09690 R16 2.10265 -0.00094 0.00097 -0.00121 -0.00024 2.10241 R17 3.44703 0.00441 0.00050 0.00764 0.00857 3.45559 R18 2.11083 -0.00138 -0.00047 -0.00160 -0.00207 2.10876 R19 3.14936 0.00769 -0.00021 0.00445 0.00407 3.15342 R20 2.76818 0.00266 0.00028 0.00246 0.00274 2.77092 A1 2.09461 -0.00025 0.00050 -0.00114 -0.00061 2.09400 A2 2.08910 0.00052 -0.00051 0.00318 0.00266 2.09176 A3 2.09947 -0.00027 0.00001 -0.00205 -0.00205 2.09742 A4 2.09264 0.00146 -0.00149 0.00263 0.00088 2.09352 A5 2.09696 -0.00124 0.00103 -0.00130 -0.00014 2.09682 A6 2.09359 -0.00022 0.00046 -0.00133 -0.00075 2.09284 A7 2.10641 -0.00232 0.00177 -0.00342 -0.00133 2.10508 A8 2.07321 -0.00064 0.00356 0.00275 0.00739 2.08059 A9 2.10350 0.00297 -0.00534 0.00063 -0.00615 2.09735 A10 2.07325 -0.00009 -0.00041 0.00089 0.00046 2.07371 A11 2.14357 0.00099 -0.00228 -0.00046 -0.00339 2.14018 A12 2.06507 -0.00087 0.00264 -0.00012 0.00318 2.06826 A13 2.10507 0.00043 -0.00067 0.00023 -0.00059 2.10448 A14 2.09759 -0.00082 0.00054 -0.00299 -0.00237 2.09522 A15 2.08051 0.00039 0.00013 0.00276 0.00297 2.08348 A16 2.09404 0.00076 0.00027 0.00087 0.00123 2.09527 A17 2.10054 -0.00081 0.00015 -0.00299 -0.00288 2.09766 A18 2.08859 0.00005 -0.00042 0.00212 0.00166 2.09025 A19 1.90891 0.00352 -0.00047 0.01468 0.01461 1.92352 A20 1.97317 -0.00311 -0.00667 -0.01784 -0.02693 1.94625 A21 1.95716 0.00061 0.00154 0.00193 0.00417 1.96133 A22 1.92587 -0.00132 0.00497 -0.00122 0.00436 1.93023 A23 1.90165 -0.00075 -0.00040 -0.00144 -0.00208 1.89957 A24 1.79386 0.00082 0.00142 0.00323 0.00557 1.79943 A25 1.92743 0.00006 -0.00006 0.00184 0.00202 1.92945 A26 2.04337 -0.00236 -0.00109 -0.00412 -0.00570 2.03767 A27 1.91948 -0.00059 0.00126 -0.00377 -0.00250 1.91698 A28 1.82670 0.00234 -0.00159 0.00867 0.00723 1.83393 A29 1.86972 -0.00164 0.00270 -0.00769 -0.00506 1.86466 A30 1.86783 0.00232 -0.00094 0.00506 0.00425 1.87208 A31 2.07960 0.00194 -0.01174 -0.00799 -0.02240 2.05720 A32 1.79767 -0.00111 -0.00311 -0.00557 -0.01032 1.78735 A33 1.83420 -0.00146 -0.00167 -0.01146 -0.01332 1.82088 A34 1.85843 0.00321 -0.00160 0.01871 0.01750 1.87593 D1 -0.01762 0.00010 -0.00151 0.00242 0.00087 -0.01675 D2 3.12413 0.00009 -0.00141 0.00055 -0.00088 3.12325 D3 3.12713 0.00009 -0.00122 0.00230 0.00106 3.12819 D4 -0.01430 0.00009 -0.00112 0.00044 -0.00069 -0.01499 D5 0.01991 -0.00011 0.00097 -0.00277 -0.00181 0.01810 D6 -3.12545 -0.00005 0.00107 -0.00131 -0.00023 -3.12567 D7 -3.12486 -0.00011 0.00068 -0.00264 -0.00199 -3.12685 D8 0.01297 -0.00004 0.00078 -0.00119 -0.00041 0.01256 D9 -0.00393 -0.00001 0.00083 -0.00001 0.00091 -0.00302 D10 3.12491 0.00014 -0.00161 -0.00373 -0.00542 3.11949 D11 3.13750 0.00000 0.00073 0.00185 0.00265 3.14016 D12 -0.01684 0.00014 -0.00171 -0.00187 -0.00368 -0.02052 D13 0.02273 -0.00003 0.00038 -0.00196 -0.00166 0.02107 D14 -3.06330 -0.00060 0.00137 -0.00869 -0.00747 -3.07077 D15 -3.10589 -0.00015 0.00288 0.00181 0.00464 -3.10125 D16 0.09127 -0.00072 0.00388 -0.00492 -0.00118 0.09009 D17 1.63822 0.00111 0.02535 0.03259 0.05825 1.69648 D18 -2.49161 -0.00017 0.02671 0.02939 0.05565 -2.43597 D19 -0.47334 -0.00076 0.02517 0.02308 0.04792 -0.42542 D20 -1.51610 0.00121 0.02289 0.02885 0.05198 -1.46411 D21 0.63725 -0.00007 0.02426 0.02564 0.04938 0.68663 D22 2.65553 -0.00066 0.02271 0.01934 0.04165 2.69718 D23 -0.02042 -0.00002 -0.00090 0.00157 0.00069 -0.01973 D24 3.12790 -0.00006 -0.00086 0.00034 -0.00050 3.12739 D25 3.06813 0.00058 -0.00198 0.00798 0.00606 3.07419 D26 -0.06674 0.00054 -0.00194 0.00676 0.00486 -0.06188 D27 -2.49369 -0.00097 -0.01112 -0.01736 -0.02843 -2.52213 D28 -0.40642 0.00050 -0.01410 -0.00728 -0.02129 -0.42771 D29 1.72960 0.00137 -0.01514 -0.00670 -0.02191 1.70769 D30 0.70322 -0.00156 -0.01005 -0.02409 -0.03415 0.66907 D31 2.79049 -0.00009 -0.01303 -0.01402 -0.02701 2.76349 D32 -1.35668 0.00078 -0.01407 -0.01344 -0.02762 -1.38430 D33 -0.00072 0.00009 0.00025 0.00075 0.00103 0.00031 D34 -3.13858 0.00002 0.00015 -0.00068 -0.00053 -3.13911 D35 3.13421 0.00012 0.00021 0.00195 0.00220 3.13641 D36 -0.00365 0.00006 0.00011 0.00051 0.00064 -0.00301 D37 -1.03186 -0.00096 -0.04063 -0.04060 -0.08055 -1.11241 D38 1.11209 0.00040 -0.04220 -0.03517 -0.07759 1.03450 D39 3.13779 -0.00060 -0.03988 -0.03567 -0.07514 3.06265 D40 0.05626 -0.00096 -0.00104 -0.00528 -0.00653 0.04973 D41 1.99940 0.00161 -0.00466 0.00903 0.00410 2.00350 D42 2.19637 -0.00058 -0.00309 0.00118 -0.00199 2.19438 D43 -2.14368 0.00200 -0.00670 0.01549 0.00865 -2.13503 D44 -2.10622 -0.00041 -0.00116 -0.00148 -0.00263 -2.10886 D45 -0.16308 0.00217 -0.00478 0.01283 0.00800 -0.15508 D46 0.65211 0.00170 0.02685 0.02961 0.05535 0.70746 D47 -1.27302 0.00262 0.03060 0.03782 0.06810 -1.20492 Item Value Threshold Converged? Maximum Force 0.007689 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.103174 0.001800 NO RMS Displacement 0.023836 0.001200 NO Predicted change in Energy=-5.667285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.874126 1.436152 0.152658 2 6 0 -3.672814 2.145237 0.242376 3 6 0 -2.451857 1.468108 0.136611 4 6 0 -2.419725 0.077348 -0.055931 5 6 0 -3.636454 -0.620177 -0.166426 6 6 0 -4.855598 0.055758 -0.062473 7 1 0 -0.744557 2.219788 1.245535 8 1 0 -5.823794 1.963249 0.247785 9 1 0 -3.684369 3.221277 0.392581 10 6 0 -1.163328 2.255208 0.207132 11 6 0 -1.156855 -0.695461 -0.086237 12 1 0 -3.634854 -1.696973 -0.329280 13 1 0 -5.790188 -0.498090 -0.147791 14 1 0 -1.226949 -1.529595 -0.819090 15 8 0 -0.208515 1.778533 -0.734165 16 16 0 0.356972 0.219363 -0.550218 17 8 0 1.183765 0.190592 0.660420 18 1 0 -0.971579 -1.157412 0.912521 19 1 0 -1.299671 3.316088 -0.088203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397857 0.000000 3 C 2.422534 1.400152 0.000000 4 C 2.813173 2.436264 1.404392 0.000000 5 C 2.421185 2.795704 2.419925 1.406834 0.000000 6 C 1.397179 2.420296 2.795056 2.435978 1.397858 7 H 4.343019 3.096220 2.170163 3.014971 4.292098 8 H 1.090298 2.158673 3.409910 3.903403 3.410296 9 H 2.158647 1.086534 2.158288 3.418300 3.882210 10 C 3.800506 2.512141 1.511557 2.528005 3.811002 11 C 4.291731 3.808885 2.531348 1.480876 2.482037 12 H 3.403606 3.884690 3.410906 2.167828 1.089043 13 H 2.161187 3.409206 3.884749 3.420466 2.157272 14 H 4.800193 4.540194 3.376387 2.141820 2.656827 15 O 4.761471 3.617937 2.426355 2.871146 4.222192 16 S 5.416549 4.536118 3.149701 2.823921 4.098728 17 O 6.205424 5.251833 3.888980 3.675748 4.957371 18 H 4.746982 4.318941 3.112333 2.135336 2.924774 19 H 4.045850 2.666829 2.189315 3.427097 4.578303 6 7 8 9 10 6 C 0.000000 7 H 4.826445 0.000000 8 H 2.161524 5.182661 0.000000 9 H 3.405783 3.220716 2.486109 0.000000 10 C 4.306173 1.120226 4.669779 2.706165 0.000000 11 C 3.774334 3.231453 5.381509 4.685983 2.965225 12 H 2.152549 5.116140 4.303683 4.971189 4.692113 13 H 1.089718 5.898018 2.493151 4.308151 5.395781 14 H 4.031490 4.307349 5.871045 5.484328 3.921979 15 O 5.001450 2.097918 5.703482 3.928439 1.423000 16 S 5.237895 2.905133 6.471462 5.121796 2.651332 17 O 6.083967 2.859794 7.240060 5.740690 3.158632 18 H 4.184256 3.401165 5.807271 5.177112 3.490032 19 H 4.824420 1.813528 4.733999 2.434528 1.109630 11 12 13 14 15 11 C 0.000000 12 H 2.683762 0.000000 13 H 4.637943 2.472998 0.000000 14 H 1.112550 2.462913 4.726288 0.000000 15 O 2.727601 4.897232 6.056560 3.462389 0.000000 16 S 1.828620 4.433490 6.201956 2.374858 1.668720 17 O 2.611721 5.268918 7.054325 3.310519 2.530785 18 H 1.115905 2.987680 4.977746 1.789473 3.451611 19 H 4.014091 5.535520 5.892049 4.901034 1.992979 16 17 18 19 16 S 0.000000 17 O 1.466308 0.000000 18 H 2.408353 2.554638 0.000000 19 H 3.542264 4.061603 4.595791 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.163883 0.508008 0.058196 2 6 0 -2.022376 1.310624 0.140489 3 6 0 -0.751785 0.722602 0.124535 4 6 0 -0.610041 -0.671415 0.029970 5 6 0 -1.766928 -1.465081 -0.074374 6 6 0 -3.035553 -0.878229 -0.060080 7 1 0 0.850066 1.673703 1.237678 8 1 0 -4.152702 0.966649 0.083400 9 1 0 -2.118835 2.390276 0.215348 10 6 0 0.471677 1.608181 0.185331 11 6 0 0.706318 -1.346435 0.097334 12 1 0 -1.679830 -2.547081 -0.162140 13 1 0 -3.922834 -1.505862 -0.139423 14 1 0 0.726962 -2.230315 -0.578016 15 8 0 1.495755 1.143890 -0.686808 16 16 0 2.166291 -0.352187 -0.375740 17 8 0 2.943901 -0.237637 0.862105 18 1 0 0.884903 -1.725626 1.131533 19 1 0 0.269792 2.633684 -0.187315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3987863 0.6905880 0.5704955 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4661771364 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000883 -0.000582 -0.000363 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.777358607517E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329347 0.003095877 0.000515068 2 6 -0.001992793 -0.003194370 -0.000657385 3 6 0.007949182 0.004129061 -0.002218045 4 6 -0.003905661 0.000011232 0.002100051 5 6 -0.002702276 0.000349955 -0.000504277 6 6 0.002070112 -0.002087076 -0.000390550 7 1 0.000475633 0.000206388 -0.005363447 8 1 0.000688712 -0.000515545 -0.000267759 9 1 -0.000552977 0.001190482 0.000236579 10 6 -0.006859705 0.001743140 0.009161557 11 6 0.003370744 -0.004398277 -0.002838545 12 1 0.000253271 0.000305848 0.000246180 13 1 0.000266289 0.000352510 0.000174274 14 1 -0.000545233 -0.000710474 0.002880309 15 8 -0.002711777 0.002614369 -0.002548327 16 16 0.004422399 -0.000397229 -0.000291569 17 8 0.001187445 -0.001993460 0.001067432 18 1 -0.001796949 -0.000451867 -0.001077260 19 1 0.000712932 -0.000250563 -0.000224285 ------------------------------------------------------------------- Cartesian Forces: Max 0.009161557 RMS 0.002688648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006109019 RMS 0.001443216 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -8.14D-04 DEPred=-5.67D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 4.5113D+00 6.6619D-01 Trust test= 1.44D+00 RLast= 2.22D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.01158 0.01539 0.02021 0.02141 Eigenvalues --- 0.02146 0.02157 0.02267 0.02658 0.03029 Eigenvalues --- 0.03331 0.04727 0.05818 0.07075 0.07406 Eigenvalues --- 0.08339 0.10116 0.10722 0.11634 0.12069 Eigenvalues --- 0.13914 0.15527 0.16002 0.16069 0.16169 Eigenvalues --- 0.17710 0.19855 0.21949 0.22476 0.23164 Eigenvalues --- 0.24513 0.25173 0.26503 0.29220 0.30212 Eigenvalues --- 0.33386 0.33662 0.33705 0.33748 0.34636 Eigenvalues --- 0.37253 0.38250 0.41153 0.42318 0.46878 Eigenvalues --- 0.47641 0.49445 0.53630 0.56702 0.66345 Eigenvalues --- 0.75992 RFO step: Lambda=-7.50084874D-04 EMin= 4.60313523D-03 Quartic linear search produced a step of 1.03369. Iteration 1 RMS(Cart)= 0.01569305 RMS(Int)= 0.00037228 Iteration 2 RMS(Cart)= 0.00029079 RMS(Int)= 0.00025111 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64157 -0.00161 -0.00064 -0.00499 -0.00561 2.63595 R2 2.64029 0.00080 0.00000 0.00363 0.00370 2.64399 R3 2.06037 -0.00087 -0.00052 -0.00286 -0.00339 2.05698 R4 2.64590 0.00140 -0.00253 0.00629 0.00371 2.64962 R5 2.05325 0.00122 0.00176 0.00406 0.00582 2.05907 R6 2.65392 0.00295 0.00522 0.00041 0.00561 2.65953 R7 2.85643 -0.00453 -0.00303 -0.01193 -0.01514 2.84129 R8 2.65853 0.00065 -0.00289 0.00373 0.00082 2.65935 R9 2.79845 0.00418 0.00570 0.00625 0.01216 2.81061 R10 2.64157 -0.00212 -0.00129 -0.00530 -0.00654 2.63503 R11 2.05799 -0.00034 -0.00140 -0.00010 -0.00150 2.05649 R12 2.05927 -0.00042 -0.00080 -0.00073 -0.00153 2.05774 R13 2.11692 -0.00480 -0.01189 -0.01403 -0.02593 2.09099 R14 2.68908 0.00238 0.01658 0.00159 0.01790 2.70698 R15 2.09690 -0.00027 0.00044 -0.00167 -0.00122 2.09567 R16 2.10241 -0.00133 -0.00025 -0.00600 -0.00624 2.09617 R17 3.45559 0.00321 0.00885 0.00544 0.01452 3.47011 R18 2.10876 -0.00108 -0.00214 -0.00368 -0.00582 2.10293 R19 3.15342 0.00611 0.00420 0.00907 0.01320 3.16662 R20 2.77092 0.00159 0.00284 -0.00035 0.00248 2.77340 A1 2.09400 -0.00023 -0.00063 -0.00317 -0.00380 2.09020 A2 2.09176 0.00026 0.00275 0.00285 0.00559 2.09735 A3 2.09742 -0.00003 -0.00212 0.00032 -0.00180 2.09563 A4 2.09352 0.00129 0.00091 0.00860 0.00940 2.10292 A5 2.09682 -0.00120 -0.00014 -0.00696 -0.00704 2.08978 A6 2.09284 -0.00009 -0.00077 -0.00164 -0.00236 2.09049 A7 2.10508 -0.00193 -0.00137 -0.00963 -0.01083 2.09425 A8 2.08059 -0.00047 0.00763 -0.00964 -0.00152 2.07908 A9 2.09735 0.00241 -0.00635 0.01940 0.01237 2.10972 A10 2.07371 0.00000 0.00048 0.00286 0.00331 2.07702 A11 2.14018 0.00081 -0.00351 0.00537 0.00155 2.14173 A12 2.06826 -0.00079 0.00329 -0.00793 -0.00438 2.06388 A13 2.10448 0.00038 -0.00061 0.00196 0.00129 2.10576 A14 2.09522 -0.00045 -0.00245 -0.00296 -0.00538 2.08984 A15 2.08348 0.00007 0.00307 0.00097 0.00407 2.08755 A16 2.09527 0.00050 0.00127 -0.00054 0.00075 2.09602 A17 2.09766 -0.00044 -0.00298 -0.00159 -0.00458 2.09308 A18 2.09025 -0.00006 0.00172 0.00213 0.00383 2.09408 A19 1.92352 0.00278 0.01510 0.02131 0.03629 1.95980 A20 1.94625 -0.00226 -0.02784 0.00381 -0.02492 1.92133 A21 1.96133 0.00082 0.00431 0.00291 0.00721 1.96854 A22 1.93023 -0.00140 0.00451 -0.02137 -0.01636 1.91388 A23 1.89957 -0.00047 -0.00215 0.00171 -0.00102 1.89855 A24 1.79943 0.00030 0.00576 -0.01121 -0.00506 1.79438 A25 1.92945 0.00016 0.00209 0.00442 0.00658 1.93603 A26 2.03767 -0.00206 -0.00590 -0.00309 -0.00921 2.02846 A27 1.91698 -0.00038 -0.00259 -0.01029 -0.01283 1.90414 A28 1.83393 0.00198 0.00747 0.01616 0.02362 1.85754 A29 1.86466 -0.00136 -0.00523 -0.01787 -0.02328 1.84138 A30 1.87208 0.00175 0.00440 0.01003 0.01446 1.88654 A31 2.05720 0.00193 -0.02315 0.02941 0.00497 2.06217 A32 1.78735 -0.00101 -0.01066 0.00543 -0.00593 1.78143 A33 1.82088 -0.00023 -0.01377 -0.00145 -0.01511 1.80577 A34 1.87593 0.00174 0.01809 0.01068 0.02890 1.90483 D1 -0.01675 0.00005 0.00090 0.00319 0.00406 -0.01269 D2 3.12325 0.00008 -0.00091 0.00601 0.00510 3.12835 D3 3.12819 0.00006 0.00109 0.00407 0.00515 3.13333 D4 -0.01499 0.00009 -0.00071 0.00689 0.00618 -0.00882 D5 0.01810 -0.00009 -0.00187 -0.00386 -0.00574 0.01236 D6 -3.12567 -0.00006 -0.00023 -0.00547 -0.00570 -3.13137 D7 -3.12685 -0.00010 -0.00206 -0.00473 -0.00681 -3.13366 D8 0.01256 -0.00007 -0.00042 -0.00635 -0.00676 0.00580 D9 -0.00302 0.00001 0.00094 -0.00010 0.00088 -0.00214 D10 3.11949 0.00010 -0.00561 0.00766 0.00206 3.12154 D11 3.14016 -0.00002 0.00274 -0.00291 -0.00015 3.14001 D12 -0.02052 0.00007 -0.00380 0.00485 0.00103 -0.01949 D13 0.02107 -0.00002 -0.00171 -0.00225 -0.00401 0.01706 D14 -3.07077 -0.00047 -0.00772 -0.00940 -0.01725 -3.08803 D15 -3.10125 -0.00008 0.00480 -0.00977 -0.00505 -3.10631 D16 0.09009 -0.00053 -0.00122 -0.01692 -0.01829 0.07179 D17 1.69648 0.00111 0.06021 -0.02760 0.03305 1.72952 D18 -2.43597 -0.00027 0.05752 -0.03715 0.01994 -2.41603 D19 -0.42542 -0.00083 0.04953 -0.04690 0.00229 -0.42313 D20 -1.46411 0.00115 0.05373 -0.02019 0.03398 -1.43014 D21 0.68663 -0.00023 0.05104 -0.02974 0.02086 0.70749 D22 2.69718 -0.00078 0.04305 -0.03949 0.00321 2.70039 D23 -0.01973 -0.00004 0.00072 0.00152 0.00227 -0.01745 D24 3.12739 -0.00002 -0.00052 0.00616 0.00565 3.13304 D25 3.07419 0.00044 0.00626 0.00875 0.01508 3.08927 D26 -0.06188 0.00046 0.00502 0.01339 0.01846 -0.04342 D27 -2.52213 -0.00074 -0.02939 0.00323 -0.02615 -2.54827 D28 -0.42771 0.00055 -0.02201 0.02607 0.00399 -0.42372 D29 1.70769 0.00106 -0.02264 0.02878 0.00611 1.71380 D30 0.66907 -0.00121 -0.03530 -0.00420 -0.03950 0.62957 D31 2.76349 0.00008 -0.02792 0.01865 -0.00936 2.75412 D32 -1.38430 0.00059 -0.02855 0.02136 -0.00725 -1.39155 D33 0.00031 0.00008 0.00107 0.00140 0.00249 0.00280 D34 -3.13911 0.00005 -0.00055 0.00301 0.00246 -3.13665 D35 3.13641 0.00006 0.00228 -0.00322 -0.00091 3.13551 D36 -0.00301 0.00003 0.00066 -0.00161 -0.00094 -0.00395 D37 -1.11241 -0.00040 -0.08326 0.06071 -0.02219 -1.13460 D38 1.03450 0.00058 -0.08020 0.07552 -0.00461 1.02989 D39 3.06265 -0.00042 -0.07767 0.06202 -0.01550 3.04715 D40 0.04973 -0.00049 -0.00675 0.00484 -0.00201 0.04772 D41 2.00350 0.00095 0.00424 0.01793 0.02209 2.02559 D42 2.19438 -0.00008 -0.00205 0.02108 0.01892 2.21330 D43 -2.13503 0.00136 0.00894 0.03417 0.04302 -2.09201 D44 -2.10886 0.00004 -0.00272 0.01251 0.00985 -2.09901 D45 -0.15508 0.00149 0.00827 0.02561 0.03395 -0.12113 D46 0.70746 0.00111 0.05722 -0.03960 0.01724 0.72469 D47 -1.20492 0.00118 0.07040 -0.04393 0.02653 -1.17839 Item Value Threshold Converged? Maximum Force 0.006109 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.056181 0.001800 NO RMS Displacement 0.015696 0.001200 NO Predicted change in Energy=-6.766460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.874616 1.437900 0.142470 2 6 0 -3.674870 2.142730 0.240112 3 6 0 -2.446655 1.473043 0.145578 4 6 0 -2.418361 0.079162 -0.046671 5 6 0 -3.635022 -0.618589 -0.161901 6 6 0 -4.852402 0.054633 -0.066488 7 1 0 -0.720167 2.229566 1.238232 8 1 0 -5.825157 1.961946 0.224286 9 1 0 -3.692676 3.221776 0.390444 10 6 0 -1.172250 2.266513 0.228969 11 6 0 -1.152716 -0.700870 -0.088851 12 1 0 -3.626985 -1.695439 -0.318795 13 1 0 -5.787392 -0.496808 -0.152666 14 1 0 -1.234561 -1.550803 -0.796903 15 8 0 -0.230615 1.787944 -0.738640 16 16 0 0.357656 0.228488 -0.565374 17 8 0 1.194475 0.160862 0.638400 18 1 0 -0.975062 -1.160853 0.908764 19 1 0 -1.307118 3.327791 -0.063161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394887 0.000000 3 C 2.428217 1.402116 0.000000 4 C 2.813385 2.432977 1.407361 0.000000 5 C 2.420410 2.790715 2.425219 1.407266 0.000000 6 C 1.399137 2.416761 2.800799 2.434245 1.394399 7 H 4.368853 3.119945 2.178757 3.026396 4.309146 8 H 1.088506 2.157931 3.414601 3.901866 3.406611 9 H 2.154225 1.089613 2.161156 3.419206 3.880311 10 C 3.794943 2.505704 1.503548 2.532444 3.813376 11 C 4.298882 3.815172 2.540695 1.487308 2.484743 12 H 3.403992 3.878945 3.412931 2.164263 1.088249 13 H 2.159482 3.403555 3.889703 3.419554 2.155833 14 H 4.802579 4.546724 3.391326 2.149655 2.652256 15 O 4.739793 3.598156 2.406624 2.860942 4.208802 16 S 5.416677 4.535901 3.149370 2.828007 4.101440 17 O 6.221788 5.272282 3.901606 3.678122 4.957022 18 H 4.748394 4.318532 3.112145 2.129226 2.918177 19 H 4.042402 2.665069 2.186826 3.433471 4.582882 6 7 8 9 10 6 C 0.000000 7 H 4.848504 0.000000 8 H 2.160704 5.211586 0.000000 9 H 3.403607 3.246388 2.482389 0.000000 10 C 4.303861 1.106506 4.662867 2.700213 0.000000 11 C 3.776104 3.245874 5.387054 4.697688 2.984418 12 H 2.151292 5.126362 4.301553 4.968535 4.692849 13 H 1.088909 5.919838 2.487768 4.302403 5.392692 14 H 4.024885 4.324068 5.869907 5.498148 3.953252 15 O 4.981673 2.083918 5.679473 3.913640 1.432471 16 S 5.236775 2.901553 6.469592 5.126261 2.669296 17 O 6.088750 2.881873 7.258832 5.771909 3.194181 18 H 4.178790 3.415912 5.808942 5.182810 3.499691 19 H 4.825206 1.801176 4.728725 2.430614 1.108982 11 12 13 14 15 11 C 0.000000 12 H 2.676575 0.000000 13 H 4.639606 2.476222 0.000000 14 H 1.109245 2.444013 4.717438 0.000000 15 O 2.732524 4.883192 6.036658 3.486909 0.000000 16 S 1.836301 4.431666 6.201452 2.398883 1.675705 17 O 2.603993 5.254385 7.057251 3.300017 2.564082 18 H 1.112825 2.970754 4.972535 1.768814 3.458835 19 H 4.031700 5.538951 5.891386 4.933997 1.996562 16 17 18 19 16 S 0.000000 17 O 1.467621 0.000000 18 H 2.424766 2.554784 0.000000 19 H 3.553783 4.096291 4.604652 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.165137 0.499442 0.047182 2 6 0 -2.027644 1.301447 0.139966 3 6 0 -0.749137 0.725831 0.136223 4 6 0 -0.606818 -0.671070 0.040941 5 6 0 -1.760969 -1.468515 -0.070478 6 6 0 -3.028989 -0.888472 -0.065705 7 1 0 0.867799 1.685801 1.236657 8 1 0 -4.155400 0.951219 0.058313 9 1 0 -2.133798 2.383251 0.215377 10 6 0 0.456577 1.620958 0.211451 11 6 0 0.715204 -1.350079 0.098306 12 1 0 -1.664443 -2.549334 -0.152937 13 1 0 -3.914881 -1.516292 -0.147920 14 1 0 0.727828 -2.248290 -0.552450 15 8 0 1.471339 1.155800 -0.686245 16 16 0 2.168931 -0.337803 -0.385408 17 8 0 2.957686 -0.260457 0.849823 18 1 0 0.885728 -1.728425 1.130854 19 1 0 0.253555 2.646938 -0.157313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3864267 0.6905756 0.5697804 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2656083549 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002262 -0.000542 -0.001507 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.784106978492E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308614 0.000365727 -0.000007435 2 6 -0.000569165 0.000176344 -0.000054361 3 6 0.001585249 -0.000704952 -0.000159050 4 6 0.000732288 0.001268411 0.000348801 5 6 -0.000386934 -0.000181470 -0.000199022 6 6 -0.000095634 -0.000226785 -0.000058906 7 1 0.000529130 -0.000446450 0.000814035 8 1 0.000109240 0.000047238 -0.000035987 9 1 -0.000114569 0.000069741 0.000007024 10 6 -0.000611440 -0.000577049 -0.000860707 11 6 -0.000333846 -0.000107174 -0.001598487 12 1 -0.000118908 -0.000256173 -0.000021415 13 1 -0.000073527 -0.000146445 0.000015441 14 1 0.000141783 0.000213349 0.000794656 15 8 -0.000934437 0.000670003 0.000534211 16 16 -0.000203885 -0.000399201 0.001098789 17 8 0.000203599 0.000090249 -0.000721512 18 1 0.000215992 -0.000037703 0.000431903 19 1 0.000233679 0.000182339 -0.000327977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598487 RMS 0.000534707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001041862 RMS 0.000286646 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 DE= -6.75D-04 DEPred=-6.77D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 4.5113D+00 4.2859D-01 Trust test= 9.97D-01 RLast= 1.43D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.01156 0.01535 0.02009 0.02084 Eigenvalues --- 0.02147 0.02153 0.02266 0.02672 0.03022 Eigenvalues --- 0.03302 0.04738 0.05826 0.07023 0.07452 Eigenvalues --- 0.08227 0.10045 0.11081 0.11580 0.12106 Eigenvalues --- 0.13920 0.15865 0.16004 0.16072 0.16169 Eigenvalues --- 0.17731 0.19944 0.21943 0.22491 0.23158 Eigenvalues --- 0.24495 0.25236 0.26503 0.29345 0.31140 Eigenvalues --- 0.33276 0.33625 0.33695 0.33741 0.34358 Eigenvalues --- 0.37239 0.38358 0.41154 0.42188 0.47167 Eigenvalues --- 0.47969 0.49414 0.53617 0.56339 0.66624 Eigenvalues --- 0.76065 RFO step: Lambda=-6.81752069D-05 EMin= 4.48791734D-03 Quartic linear search produced a step of 0.02564. Iteration 1 RMS(Cart)= 0.01134627 RMS(Int)= 0.00010037 Iteration 2 RMS(Cart)= 0.00011442 RMS(Int)= 0.00002822 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63595 0.00013 -0.00014 0.00019 0.00005 2.63601 R2 2.64399 0.00033 0.00009 0.00079 0.00090 2.64488 R3 2.05698 -0.00008 -0.00009 -0.00023 -0.00032 2.05666 R4 2.64962 0.00092 0.00010 0.00111 0.00120 2.65082 R5 2.05907 0.00007 0.00015 -0.00005 0.00010 2.05917 R6 2.65953 -0.00068 0.00014 -0.00094 -0.00081 2.65872 R7 2.84129 -0.00065 -0.00039 -0.00133 -0.00174 2.83955 R8 2.65935 0.00084 0.00002 0.00145 0.00147 2.66081 R9 2.81061 -0.00008 0.00031 -0.00073 -0.00040 2.81020 R10 2.63503 0.00012 -0.00017 0.00030 0.00014 2.63517 R11 2.05649 0.00026 -0.00004 0.00062 0.00059 2.05708 R12 2.05774 0.00014 -0.00004 0.00035 0.00031 2.05805 R13 2.09099 0.00097 -0.00066 0.00234 0.00168 2.09267 R14 2.70698 -0.00104 0.00046 -0.00278 -0.00235 2.70463 R15 2.09567 0.00023 -0.00003 0.00049 0.00046 2.09613 R16 2.09617 -0.00068 -0.00016 -0.00188 -0.00204 2.09413 R17 3.47011 -0.00034 0.00037 0.00013 0.00052 3.47063 R18 2.10293 0.00044 -0.00015 0.00160 0.00145 2.10439 R19 3.16662 0.00019 0.00034 0.00017 0.00051 3.16713 R20 2.77340 -0.00048 0.00006 -0.00090 -0.00083 2.77257 A1 2.09020 -0.00009 -0.00010 0.00002 -0.00007 2.09013 A2 2.09735 -0.00005 0.00014 -0.00083 -0.00069 2.09666 A3 2.09563 0.00014 -0.00005 0.00081 0.00077 2.09639 A4 2.10292 0.00018 0.00024 -0.00007 0.00015 2.10307 A5 2.08978 -0.00021 -0.00018 -0.00052 -0.00069 2.08909 A6 2.09049 0.00002 -0.00006 0.00059 0.00054 2.09102 A7 2.09425 -0.00017 -0.00028 0.00015 -0.00011 2.09414 A8 2.07908 0.00007 -0.00004 0.00363 0.00366 2.08273 A9 2.10972 0.00010 0.00032 -0.00381 -0.00357 2.10615 A10 2.07702 0.00009 0.00008 0.00018 0.00026 2.07728 A11 2.14173 0.00008 0.00004 -0.00168 -0.00169 2.14004 A12 2.06388 -0.00017 -0.00011 0.00152 0.00145 2.06533 A13 2.10576 0.00009 0.00003 -0.00022 -0.00020 2.10557 A14 2.08984 0.00008 -0.00014 0.00104 0.00090 2.09074 A15 2.08755 -0.00017 0.00010 -0.00081 -0.00070 2.08685 A16 2.09602 -0.00010 0.00002 -0.00001 0.00001 2.09604 A17 2.09308 0.00014 -0.00012 0.00077 0.00065 2.09373 A18 2.09408 -0.00003 0.00010 -0.00076 -0.00067 2.09342 A19 1.95980 0.00008 0.00093 0.00171 0.00265 1.96245 A20 1.92133 -0.00012 -0.00064 -0.00902 -0.00979 1.91154 A21 1.96854 0.00017 0.00018 0.00387 0.00407 1.97261 A22 1.91388 -0.00001 -0.00042 0.00218 0.00180 1.91567 A23 1.89855 0.00018 -0.00003 0.00246 0.00240 1.90095 A24 1.79438 -0.00034 -0.00013 -0.00140 -0.00147 1.79291 A25 1.93603 0.00013 0.00017 0.00309 0.00327 1.93930 A26 2.02846 -0.00019 -0.00024 -0.00235 -0.00262 2.02584 A27 1.90414 0.00015 -0.00033 0.00050 0.00017 1.90432 A28 1.85754 0.00012 0.00061 0.00140 0.00202 1.85956 A29 1.84138 -0.00014 -0.00060 -0.00114 -0.00174 1.83964 A30 1.88654 -0.00008 0.00037 -0.00151 -0.00114 1.88540 A31 2.06217 0.00008 0.00013 -0.00776 -0.00777 2.05439 A32 1.78143 -0.00019 -0.00015 -0.00401 -0.00424 1.77719 A33 1.80577 0.00080 -0.00039 0.00302 0.00263 1.80839 A34 1.90483 -0.00010 0.00074 0.00124 0.00201 1.90684 D1 -0.01269 0.00004 0.00010 0.00212 0.00222 -0.01047 D2 3.12835 0.00001 0.00013 -0.00035 -0.00022 3.12813 D3 3.13333 0.00003 0.00013 0.00157 0.00170 3.13503 D4 -0.00882 0.00000 0.00016 -0.00090 -0.00074 -0.00956 D5 0.01236 -0.00004 -0.00015 -0.00166 -0.00181 0.01055 D6 -3.13137 -0.00004 -0.00015 -0.00175 -0.00190 -3.13327 D7 -3.13366 -0.00002 -0.00017 -0.00111 -0.00129 -3.13494 D8 0.00580 -0.00002 -0.00017 -0.00120 -0.00138 0.00442 D9 -0.00214 -0.00002 0.00002 -0.00067 -0.00064 -0.00278 D10 3.12154 -0.00003 0.00005 -0.00234 -0.00230 3.11925 D11 3.14001 0.00001 0.00000 0.00180 0.00180 -3.14138 D12 -0.01949 0.00000 0.00003 0.00012 0.00014 -0.01935 D13 0.01706 -0.00002 -0.00010 -0.00123 -0.00134 0.01572 D14 -3.08803 -0.00005 -0.00044 -0.00167 -0.00212 -3.09015 D15 -3.10631 -0.00001 -0.00013 0.00040 0.00026 -3.10604 D16 0.07179 -0.00004 -0.00047 -0.00004 -0.00052 0.07127 D17 1.72952 0.00028 0.00085 0.02339 0.02426 1.75379 D18 -2.41603 0.00024 0.00051 0.02090 0.02138 -2.39465 D19 -0.42313 -0.00014 0.00006 0.01582 0.01584 -0.40729 D20 -1.43014 0.00027 0.00087 0.02174 0.02263 -1.40751 D21 0.70749 0.00023 0.00053 0.01925 0.01975 0.72724 D22 2.70039 -0.00016 0.00008 0.01417 0.01421 2.71460 D23 -0.01745 0.00003 0.00006 0.00170 0.00176 -0.01570 D24 3.13304 0.00001 0.00014 0.00096 0.00110 3.13414 D25 3.08927 0.00006 0.00039 0.00205 0.00244 3.09171 D26 -0.04342 0.00004 0.00047 0.00131 0.00179 -0.04164 D27 -2.54827 -0.00015 -0.00067 -0.01404 -0.01470 -2.56298 D28 -0.42372 -0.00002 0.00010 -0.01141 -0.01130 -0.43502 D29 1.71380 -0.00015 0.00016 -0.01472 -0.01456 1.69924 D30 0.62957 -0.00018 -0.00101 -0.01445 -0.01546 0.61411 D31 2.75412 -0.00006 -0.00024 -0.01182 -0.01205 2.74207 D32 -1.39155 -0.00018 -0.00019 -0.01512 -0.01531 -1.40686 D33 0.00280 0.00000 0.00006 -0.00026 -0.00019 0.00261 D34 -3.13665 0.00000 0.00006 -0.00017 -0.00010 -3.13675 D35 3.13551 0.00001 -0.00002 0.00049 0.00047 3.13598 D36 -0.00395 0.00001 -0.00002 0.00058 0.00056 -0.00339 D37 -1.13460 -0.00027 -0.00057 -0.02770 -0.02823 -1.16283 D38 1.02989 -0.00025 -0.00012 -0.03016 -0.03028 0.99960 D39 3.04715 -0.00022 -0.00040 -0.02713 -0.02752 3.01963 D40 0.04772 0.00005 -0.00005 0.00359 0.00354 0.05126 D41 2.02559 0.00014 0.00057 0.00453 0.00509 2.03068 D42 2.21330 0.00019 0.00048 0.00713 0.00762 2.22092 D43 -2.09201 0.00028 0.00110 0.00808 0.00917 -2.08284 D44 -2.09901 0.00005 0.00025 0.00581 0.00607 -2.09294 D45 -0.12113 0.00014 0.00087 0.00675 0.00762 -0.11352 D46 0.72469 0.00015 0.00044 0.01531 0.01569 0.74039 D47 -1.17839 -0.00062 0.00068 0.01328 0.01395 -1.16444 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.047827 0.001800 NO RMS Displacement 0.011382 0.001200 NO Predicted change in Energy=-3.434579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.875981 1.439246 0.136755 2 6 0 -3.676141 2.143162 0.240075 3 6 0 -2.447346 1.472635 0.149690 4 6 0 -2.419167 0.079282 -0.043263 5 6 0 -3.636317 -0.618603 -0.161947 6 6 0 -4.853737 0.055340 -0.071151 7 1 0 -0.705943 2.204257 1.239096 8 1 0 -5.825979 1.964638 0.213860 9 1 0 -3.694574 3.222400 0.389329 10 6 0 -1.170771 2.260585 0.235560 11 6 0 -1.152563 -0.698886 -0.083458 12 1 0 -3.629051 -1.695823 -0.318489 13 1 0 -5.788480 -0.496407 -0.160090 14 1 0 -1.233501 -1.557534 -0.779304 15 8 0 -0.249163 1.787201 -0.751839 16 16 0 0.351891 0.232726 -0.575129 17 8 0 1.200018 0.174974 0.620681 18 1 0 -0.968058 -1.147036 0.919143 19 1 0 -1.299632 3.326836 -0.041714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394915 0.000000 3 C 2.428899 1.402752 0.000000 4 C 2.813866 2.433077 1.406932 0.000000 5 C 2.420895 2.791156 2.425705 1.408043 0.000000 6 C 1.399612 2.417145 2.801466 2.434847 1.394473 7 H 4.380596 3.134303 2.180496 3.015808 4.303319 8 H 1.088337 2.157397 3.414871 3.902185 3.407196 9 H 2.153870 1.089666 2.162101 3.419501 3.880799 10 C 3.796439 2.508125 1.502626 2.528699 3.811385 11 C 4.299297 3.814493 2.538962 1.487094 2.486291 12 H 3.404517 3.879692 3.413904 2.165772 1.088558 13 H 2.160446 3.404326 3.890536 3.420137 2.155631 14 H 4.804947 4.549810 3.393873 2.150983 2.652592 15 O 4.724206 3.585357 2.396605 2.850962 4.196270 16 S 5.412312 4.532038 3.146182 2.825807 4.098936 17 O 6.224977 5.272149 3.899874 3.680826 4.963105 18 H 4.751089 4.315119 3.105322 2.129741 2.927047 19 H 4.047854 2.669885 2.189052 3.435108 4.587052 6 7 8 9 10 6 C 0.000000 7 H 4.851679 0.000000 8 H 2.161459 5.227169 0.000000 9 H 3.403817 3.269654 2.481057 0.000000 10 C 4.303651 1.107394 4.664656 2.705238 0.000000 11 C 3.777261 3.221313 5.387354 4.697002 2.976672 12 H 2.151186 5.116762 4.302192 4.969327 4.690765 13 H 1.089074 5.923133 2.489576 4.303003 5.392661 14 H 4.026034 4.301549 5.872216 5.501849 3.951192 15 O 4.966365 2.084803 5.662591 3.902937 1.431227 16 S 5.232974 2.880514 6.464371 5.122714 2.662317 17 O 6.094333 2.851861 7.261751 5.770386 3.180995 18 H 4.186274 3.376720 5.811999 5.177505 3.481416 19 H 4.830654 1.803643 4.733785 2.435662 1.109224 11 12 13 14 15 11 C 0.000000 12 H 2.679948 0.000000 13 H 4.640970 2.475241 0.000000 14 H 1.108165 2.443386 4.717759 0.000000 15 O 2.728276 4.872668 6.020720 3.486679 0.000000 16 S 1.836578 4.430921 6.197423 2.400038 1.675973 17 O 2.606545 5.263253 7.063955 3.299024 2.565776 18 H 1.113593 2.985596 4.982422 1.767397 3.452352 19 H 4.028624 5.543456 5.897539 4.940191 1.994553 16 17 18 19 16 S 0.000000 17 O 1.467180 0.000000 18 H 2.424635 2.556823 0.000000 19 H 3.547616 4.076917 4.587888 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.163662 0.502079 0.040789 2 6 0 -2.025604 1.302558 0.140019 3 6 0 -0.747176 0.725213 0.142572 4 6 0 -0.606191 -0.671434 0.047926 5 6 0 -1.761289 -1.468280 -0.067690 6 6 0 -3.028659 -0.886623 -0.069642 7 1 0 0.886175 1.660772 1.243233 8 1 0 -4.152866 0.955874 0.045535 9 1 0 -2.131417 2.384599 0.213257 10 6 0 0.461763 1.614103 0.221461 11 6 0 0.715845 -1.349587 0.109398 12 1 0 -1.666442 -2.549665 -0.148752 13 1 0 -3.914657 -1.514141 -0.155137 14 1 0 0.729459 -2.256159 -0.527761 15 8 0 1.457699 1.149496 -0.695417 16 16 0 2.165712 -0.338330 -0.388863 17 8 0 2.963875 -0.250493 0.839078 18 1 0 0.890454 -1.714570 1.146889 19 1 0 0.265148 2.646357 -0.133748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3925519 0.6910954 0.5706361 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3825509319 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000697 -0.000450 0.000029 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.784452473787E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009465 0.000098027 0.000052191 2 6 -0.000292018 -0.000014845 -0.000289191 3 6 0.000155486 -0.000312202 0.000486976 4 6 -0.000021197 0.000440099 0.000133429 5 6 -0.000133339 0.000095958 -0.000206492 6 6 0.000129667 -0.000102689 -0.000014625 7 1 0.000174134 -0.000177634 0.000486775 8 1 0.000013380 -0.000016226 -0.000031974 9 1 0.000015234 -0.000001217 0.000061463 10 6 -0.000940542 0.000364129 -0.000583986 11 6 0.000027639 -0.000143625 -0.000441552 12 1 0.000012375 -0.000036127 0.000007724 13 1 -0.000021435 -0.000006297 0.000012832 14 1 0.000041206 0.000056549 0.000424770 15 8 0.000848647 0.000376425 0.000243232 16 16 -0.000123642 -0.000957445 -0.000326919 17 8 0.000134049 0.000176261 -0.000274738 18 1 0.000062880 0.000055706 0.000178711 19 1 -0.000091990 0.000105151 0.000081376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957445 RMS 0.000298107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710766 RMS 0.000163445 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -3.45D-05 DEPred=-3.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.44D-02 DXNew= 4.5113D+00 2.5309D-01 Trust test= 1.01D+00 RLast= 8.44D-02 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00559 0.01159 0.01508 0.01620 0.02032 Eigenvalues --- 0.02147 0.02152 0.02264 0.02686 0.02990 Eigenvalues --- 0.03276 0.04810 0.06133 0.07047 0.07995 Eigenvalues --- 0.08180 0.10076 0.11118 0.11420 0.12029 Eigenvalues --- 0.13867 0.15824 0.16004 0.16067 0.16161 Eigenvalues --- 0.17352 0.19939 0.21935 0.22486 0.23144 Eigenvalues --- 0.24417 0.25181 0.26612 0.29360 0.31749 Eigenvalues --- 0.33465 0.33555 0.33695 0.33738 0.34201 Eigenvalues --- 0.36820 0.37643 0.41143 0.42124 0.47176 Eigenvalues --- 0.48607 0.49418 0.53593 0.56261 0.66484 Eigenvalues --- 0.76095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-7.27059645D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99040 0.00960 Iteration 1 RMS(Cart)= 0.00452609 RMS(Int)= 0.00001464 Iteration 2 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63601 -0.00007 0.00000 -0.00051 -0.00051 2.63550 R2 2.64488 0.00001 -0.00001 0.00068 0.00068 2.64556 R3 2.05666 -0.00002 0.00000 -0.00027 -0.00026 2.05640 R4 2.65082 0.00022 -0.00001 0.00146 0.00145 2.65227 R5 2.05917 0.00001 0.00000 0.00031 0.00031 2.05948 R6 2.65872 -0.00020 0.00001 -0.00091 -0.00090 2.65782 R7 2.83955 -0.00003 0.00002 -0.00137 -0.00135 2.83820 R8 2.66081 0.00006 -0.00001 0.00093 0.00092 2.66173 R9 2.81020 0.00025 0.00000 0.00052 0.00052 2.81072 R10 2.63517 -0.00013 0.00000 -0.00070 -0.00070 2.63447 R11 2.05708 0.00003 -0.00001 0.00029 0.00029 2.05736 R12 2.05805 0.00002 0.00000 0.00013 0.00013 2.05818 R13 2.09267 0.00052 -0.00002 0.00130 0.00129 2.09396 R14 2.70463 0.00071 0.00002 0.00176 0.00178 2.70641 R15 2.09613 0.00009 0.00000 0.00090 0.00089 2.09702 R16 2.09413 -0.00031 0.00002 -0.00174 -0.00172 2.09240 R17 3.47063 0.00002 -0.00001 -0.00041 -0.00042 3.47021 R18 2.10439 0.00015 -0.00001 0.00125 0.00123 2.10562 R19 3.16713 0.00053 0.00000 0.00168 0.00167 3.16880 R20 2.77257 -0.00015 0.00001 -0.00065 -0.00064 2.77192 A1 2.09013 -0.00004 0.00000 -0.00032 -0.00032 2.08981 A2 2.09666 0.00003 0.00001 0.00030 0.00030 2.09696 A3 2.09639 0.00001 -0.00001 0.00003 0.00002 2.09641 A4 2.10307 0.00003 0.00000 0.00078 0.00078 2.10385 A5 2.08909 0.00000 0.00001 -0.00041 -0.00041 2.08868 A6 2.09102 -0.00003 -0.00001 -0.00037 -0.00037 2.09065 A7 2.09414 -0.00004 0.00000 -0.00095 -0.00095 2.09319 A8 2.08273 0.00013 -0.00004 0.00047 0.00044 2.08317 A9 2.10615 -0.00009 0.00003 0.00046 0.00049 2.10664 A10 2.07728 -0.00002 0.00000 0.00041 0.00041 2.07769 A11 2.14004 0.00025 0.00002 0.00043 0.00044 2.14048 A12 2.06533 -0.00023 -0.00001 -0.00081 -0.00082 2.06451 A13 2.10557 0.00007 0.00000 0.00024 0.00024 2.10581 A14 2.09074 -0.00005 -0.00001 -0.00027 -0.00028 2.09046 A15 2.08685 -0.00002 0.00001 0.00002 0.00003 2.08688 A16 2.09604 -0.00001 0.00000 -0.00014 -0.00014 2.09590 A17 2.09373 0.00000 -0.00001 -0.00006 -0.00007 2.09366 A18 2.09342 0.00001 0.00001 0.00020 0.00021 2.09363 A19 1.96245 -0.00020 -0.00003 0.00008 0.00006 1.96251 A20 1.91154 -0.00001 0.00009 -0.00079 -0.00070 1.91084 A21 1.97261 0.00006 -0.00004 0.00076 0.00072 1.97333 A22 1.91567 0.00001 -0.00002 -0.00064 -0.00065 1.91502 A23 1.90095 0.00005 -0.00002 0.00136 0.00134 1.90228 A24 1.79291 0.00013 0.00001 -0.00089 -0.00088 1.79203 A25 1.93930 -0.00002 -0.00003 0.00154 0.00151 1.94081 A26 2.02584 0.00009 0.00003 -0.00030 -0.00028 2.02556 A27 1.90432 0.00001 0.00000 -0.00065 -0.00065 1.90367 A28 1.85956 -0.00004 -0.00002 0.00141 0.00139 1.86095 A29 1.83964 -0.00005 0.00002 -0.00248 -0.00247 1.83718 A30 1.88540 0.00000 0.00001 0.00025 0.00026 1.88566 A31 2.05439 0.00021 0.00007 0.00315 0.00322 2.05761 A32 1.77719 -0.00020 0.00004 -0.00027 -0.00025 1.77695 A33 1.80839 0.00028 -0.00003 0.00174 0.00171 1.81011 A34 1.90684 -0.00021 -0.00002 0.00000 -0.00001 1.90683 D1 -0.01047 -0.00001 -0.00002 0.00082 0.00080 -0.00967 D2 3.12813 0.00004 0.00000 0.00226 0.00227 3.13040 D3 3.13503 -0.00001 -0.00002 0.00067 0.00065 3.13568 D4 -0.00956 0.00004 0.00001 0.00211 0.00212 -0.00744 D5 0.01055 -0.00002 0.00002 -0.00118 -0.00117 0.00939 D6 -3.13327 0.00000 0.00002 -0.00128 -0.00126 -3.13453 D7 -3.13494 -0.00002 0.00001 -0.00103 -0.00101 -3.13596 D8 0.00442 -0.00001 0.00001 -0.00113 -0.00111 0.00331 D9 -0.00278 0.00005 0.00001 0.00064 0.00065 -0.00213 D10 3.11925 0.00002 0.00002 -0.00027 -0.00024 3.11901 D11 -3.14138 0.00000 -0.00002 -0.00080 -0.00082 3.14099 D12 -0.01935 -0.00003 0.00000 -0.00171 -0.00171 -0.02106 D13 0.01572 -0.00005 0.00001 -0.00173 -0.00171 0.01400 D14 -3.09015 -0.00010 0.00002 -0.00273 -0.00271 -3.09286 D15 -3.10604 -0.00002 0.00000 -0.00080 -0.00081 -3.10685 D16 0.07127 -0.00007 0.00000 -0.00181 -0.00181 0.06947 D17 1.75379 0.00008 -0.00023 0.00379 0.00356 1.75734 D18 -2.39465 -0.00006 -0.00021 0.00246 0.00226 -2.39240 D19 -0.40729 0.00012 -0.00015 0.00131 0.00116 -0.40613 D20 -1.40751 0.00005 -0.00022 0.00285 0.00264 -1.40487 D21 0.72724 -0.00009 -0.00019 0.00153 0.00134 0.72858 D22 2.71460 0.00009 -0.00014 0.00038 0.00024 2.71484 D23 -0.01570 0.00002 -0.00002 0.00137 0.00135 -0.01434 D24 3.13414 0.00001 -0.00001 0.00127 0.00126 3.13540 D25 3.09171 0.00007 -0.00002 0.00236 0.00233 3.09404 D26 -0.04164 0.00006 -0.00002 0.00226 0.00224 -0.03940 D27 -2.56298 -0.00016 0.00014 -0.00726 -0.00712 -2.57009 D28 -0.43502 -0.00016 0.00011 -0.00433 -0.00422 -0.43924 D29 1.69924 -0.00009 0.00014 -0.00473 -0.00460 1.69464 D30 0.61411 -0.00021 0.00015 -0.00828 -0.00813 0.60598 D31 2.74207 -0.00021 0.00012 -0.00535 -0.00524 2.73683 D32 -1.40686 -0.00014 0.00015 -0.00576 -0.00561 -1.41248 D33 0.00261 0.00002 0.00000 0.00007 0.00007 0.00269 D34 -3.13675 0.00000 0.00000 0.00017 0.00017 -3.13658 D35 3.13598 0.00003 0.00000 0.00017 0.00017 3.13614 D36 -0.00339 0.00001 -0.00001 0.00027 0.00026 -0.00313 D37 -1.16283 0.00023 0.00027 0.00375 0.00403 -1.15881 D38 0.99960 -0.00003 0.00029 0.00290 0.00319 1.00279 D39 3.01963 0.00010 0.00026 0.00373 0.00400 3.02363 D40 0.05126 0.00023 -0.00003 0.00811 0.00808 0.05933 D41 2.03068 0.00003 -0.00005 0.00860 0.00855 2.03923 D42 2.22092 0.00023 -0.00007 0.01105 0.01097 2.23189 D43 -2.08284 0.00003 -0.00009 0.01153 0.01144 -2.07140 D44 -2.09294 0.00016 -0.00006 0.00898 0.00892 -2.08402 D45 -0.11352 -0.00004 -0.00007 0.00947 0.00939 -0.10412 D46 0.74039 -0.00038 -0.00015 -0.00777 -0.00792 0.73247 D47 -1.16444 -0.00053 -0.00013 -0.00958 -0.00972 -1.17415 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.026166 0.001800 NO RMS Displacement 0.004527 0.001200 NO Predicted change in Energy=-1.444837D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.876961 1.439658 0.133741 2 6 0 -3.677514 2.143394 0.239181 3 6 0 -2.447387 1.473333 0.151598 4 6 0 -2.419156 0.080480 -0.041497 5 6 0 -3.636392 -0.618073 -0.161122 6 6 0 -4.853943 0.055183 -0.072691 7 1 0 -0.706704 2.202790 1.243473 8 1 0 -5.827112 1.964880 0.208088 9 1 0 -3.696624 3.222651 0.389386 10 6 0 -1.171813 2.261325 0.239442 11 6 0 -1.152595 -0.698251 -0.082402 12 1 0 -3.628348 -1.695585 -0.316663 13 1 0 -5.788471 -0.496982 -0.162155 14 1 0 -1.234905 -1.560699 -0.771906 15 8 0 -0.249329 1.788644 -0.748841 16 16 0 0.350279 0.231648 -0.581265 17 8 0 1.208250 0.169013 0.606834 18 1 0 -0.965814 -1.142637 0.922176 19 1 0 -1.299956 3.328221 -0.037572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394646 0.000000 3 C 2.429874 1.403519 0.000000 4 C 2.814050 2.432664 1.406457 0.000000 5 C 2.420787 2.790633 2.426007 1.408528 0.000000 6 C 1.399970 2.416997 2.802315 2.435118 1.394103 7 H 4.382342 3.136533 2.180430 3.014604 4.302700 8 H 1.088197 2.157222 3.415751 3.902233 3.406937 9 H 2.153513 1.089827 2.162695 3.419185 3.880445 10 C 3.796635 2.508474 1.501911 2.528018 3.811238 11 C 4.299800 3.814915 2.539098 1.487372 2.486338 12 H 3.404651 3.879322 3.414086 2.166164 1.088710 13 H 2.160782 3.404232 3.891456 3.420571 2.155483 14 H 4.804884 4.550708 3.395339 2.151609 2.651178 15 O 4.723952 3.585315 2.396178 2.850668 4.196414 16 S 5.412445 4.533323 3.147349 2.825593 4.097816 17 O 6.234433 5.282427 3.907963 3.685953 4.967879 18 H 4.752573 4.314835 3.103570 2.129996 2.929282 19 H 4.048578 2.670803 2.189290 3.435178 4.587748 6 7 8 9 10 6 C 0.000000 7 H 4.852226 0.000000 8 H 2.161676 5.229455 0.000000 9 H 3.403787 3.272491 2.480693 0.000000 10 C 4.303786 1.108075 4.664834 2.705790 0.000000 11 C 3.777266 3.220684 5.387743 4.697674 2.977086 12 H 2.150998 5.115404 4.302201 4.969126 4.690517 13 H 1.089143 5.923590 2.489847 4.302987 5.392872 14 H 4.024601 4.301698 5.871837 5.503554 3.954070 15 O 4.966340 2.085671 5.662017 3.903303 1.432168 16 S 5.231990 2.886569 6.464313 5.125006 2.666442 17 O 6.101221 2.865067 7.271895 5.781849 3.190211 18 H 4.188327 3.370795 5.813674 5.176575 3.477861 19 H 4.831650 1.805441 4.734363 2.436689 1.109696 11 12 13 14 15 11 C 0.000000 12 H 2.679348 0.000000 13 H 4.640929 2.475209 0.000000 14 H 1.107252 2.440084 4.715746 0.000000 15 O 2.728493 4.872822 6.020829 3.491417 0.000000 16 S 1.836357 4.428737 6.196032 2.400346 1.676857 17 O 2.607831 5.265192 7.070290 3.295730 2.566242 18 H 1.114245 2.988237 4.985044 1.765531 3.449356 19 H 4.029417 5.544179 5.898684 4.944190 1.994998 16 17 18 19 16 S 0.000000 17 O 1.466839 0.000000 18 H 2.425097 2.558597 0.000000 19 H 3.550724 4.084967 4.584903 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.165264 0.499823 0.036521 2 6 0 -2.028468 1.301306 0.138282 3 6 0 -0.748361 0.725854 0.145027 4 6 0 -0.606040 -0.670234 0.051181 5 6 0 -1.760332 -1.468911 -0.065765 6 6 0 -3.028190 -0.889233 -0.071407 7 1 0 0.882614 1.661496 1.249005 8 1 0 -4.154894 0.952377 0.037452 9 1 0 -2.136017 2.383326 0.211689 10 6 0 0.458638 1.615960 0.226263 11 6 0 0.716579 -1.347785 0.113461 12 1 0 -1.663704 -2.550423 -0.145036 13 1 0 -3.913293 -1.518024 -0.157710 14 1 0 0.730154 -2.258200 -0.516593 15 8 0 1.456579 1.152383 -0.690425 16 16 0 2.164817 -0.337856 -0.391370 17 8 0 2.972429 -0.253152 0.830189 18 1 0 0.892574 -1.707919 1.153111 19 1 0 0.262047 2.648535 -0.129497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3936249 0.6905278 0.5700117 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3220869969 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000183 -0.000147 -0.000300 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.784682492557E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173504 -0.000062429 0.000040909 2 6 0.000036910 0.000002110 -0.000157050 3 6 -0.000653853 -0.000169280 0.000453117 4 6 0.000004922 -0.000045921 -0.000080348 5 6 0.000070438 0.000074294 -0.000205187 6 6 0.000048483 0.000012639 0.000005588 7 1 0.000031600 -0.000096912 0.000110477 8 1 -0.000036932 0.000002881 -0.000014893 9 1 0.000066006 -0.000066331 -0.000013520 10 6 -0.000058265 0.000175738 -0.000755481 11 6 -0.000002372 0.000081228 0.000440004 12 1 0.000027514 0.000039632 0.000005180 13 1 0.000003330 0.000026387 -0.000000095 14 1 -0.000011885 -0.000129688 0.000054340 15 8 0.000662762 0.000327041 0.000559575 16 16 -0.000448782 -0.000311184 -0.000549445 17 8 0.000085817 0.000085298 -0.000095298 18 1 0.000046742 0.000213871 -0.000003865 19 1 -0.000045938 -0.000159374 0.000205991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755481 RMS 0.000238759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379152 RMS 0.000106234 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -2.30D-05 DEPred=-1.44D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 4.5113D+00 9.9509D-02 Trust test= 1.59D+00 RLast= 3.32D-02 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00376 0.00762 0.01171 0.01543 0.02035 Eigenvalues --- 0.02147 0.02153 0.02263 0.02678 0.02904 Eigenvalues --- 0.03356 0.04693 0.05779 0.07346 0.07392 Eigenvalues --- 0.08479 0.10038 0.10875 0.11482 0.11953 Eigenvalues --- 0.13845 0.15883 0.16007 0.16092 0.16191 Eigenvalues --- 0.17874 0.20128 0.21941 0.22473 0.23182 Eigenvalues --- 0.24649 0.26059 0.26490 0.29355 0.31980 Eigenvalues --- 0.33559 0.33668 0.33711 0.33760 0.35345 Eigenvalues --- 0.37649 0.40370 0.41248 0.45289 0.47274 Eigenvalues --- 0.48957 0.50605 0.53740 0.57902 0.68600 Eigenvalues --- 0.76246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-6.20276787D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.46783 -1.26824 -0.19960 Iteration 1 RMS(Cart)= 0.01568750 RMS(Int)= 0.00014760 Iteration 2 RMS(Cart)= 0.00017842 RMS(Int)= 0.00003145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63550 -0.00011 -0.00074 -0.00050 -0.00123 2.63427 R2 2.64556 -0.00005 0.00117 0.00036 0.00155 2.64711 R3 2.05640 0.00003 -0.00045 0.00002 -0.00043 2.05596 R4 2.65227 -0.00024 0.00237 -0.00028 0.00208 2.65435 R5 2.05948 -0.00007 0.00047 -0.00018 0.00029 2.05977 R6 2.65782 -0.00012 -0.00148 -0.00095 -0.00244 2.65538 R7 2.83820 0.00028 -0.00233 0.00020 -0.00212 2.83608 R8 2.66173 -0.00017 0.00164 0.00002 0.00165 2.66338 R9 2.81072 -0.00007 0.00069 -0.00044 0.00025 2.81097 R10 2.63447 -0.00006 -0.00100 -0.00034 -0.00133 2.63314 R11 2.05736 -0.00004 0.00054 -0.00003 0.00051 2.05787 R12 2.05818 -0.00002 0.00025 -0.00002 0.00023 2.05841 R13 2.09396 0.00012 0.00222 0.00094 0.00316 2.09712 R14 2.70641 0.00003 0.00214 -0.00116 0.00098 2.70738 R15 2.09702 -0.00020 0.00140 -0.00143 -0.00003 2.09699 R16 2.09240 0.00007 -0.00294 -0.00021 -0.00315 2.08926 R17 3.47021 -0.00001 -0.00051 -0.00031 -0.00083 3.46938 R18 2.10562 -0.00008 0.00210 -0.00036 0.00174 2.10735 R19 3.16880 -0.00002 0.00255 0.00186 0.00441 3.17321 R20 2.77192 -0.00003 -0.00111 0.00003 -0.00108 2.77084 A1 2.08981 0.00001 -0.00048 0.00018 -0.00030 2.08951 A2 2.09696 0.00001 0.00031 0.00006 0.00037 2.09733 A3 2.09641 -0.00003 0.00018 -0.00025 -0.00007 2.09633 A4 2.10385 -0.00007 0.00118 -0.00041 0.00075 2.10460 A5 2.08868 0.00010 -0.00073 0.00071 -0.00001 2.08867 A6 2.09065 -0.00003 -0.00044 -0.00030 -0.00073 2.08992 A7 2.09319 0.00011 -0.00141 0.00035 -0.00106 2.09213 A8 2.08317 0.00007 0.00137 0.00140 0.00284 2.08601 A9 2.10664 -0.00018 0.00001 -0.00177 -0.00183 2.10481 A10 2.07769 -0.00002 0.00065 0.00033 0.00100 2.07869 A11 2.14048 0.00005 0.00031 -0.00121 -0.00100 2.13948 A12 2.06451 -0.00003 -0.00091 0.00086 0.00003 2.06454 A13 2.10581 -0.00003 0.00032 -0.00049 -0.00019 2.10562 A14 2.09046 -0.00001 -0.00022 0.00004 -0.00018 2.09029 A15 2.08688 0.00005 -0.00009 0.00045 0.00037 2.08725 A16 2.09590 0.00000 -0.00020 0.00005 -0.00015 2.09575 A17 2.09366 -0.00002 0.00003 -0.00025 -0.00022 2.09344 A18 2.09363 0.00002 0.00018 0.00020 0.00037 2.09400 A19 1.96251 -0.00020 0.00061 -0.00106 -0.00046 1.96205 A20 1.91084 0.00020 -0.00299 0.00002 -0.00303 1.90781 A21 1.97333 0.00001 0.00187 0.00090 0.00280 1.97613 A22 1.91502 -0.00002 -0.00060 -0.00058 -0.00117 1.91385 A23 1.90228 0.00002 0.00244 0.00058 0.00300 1.90529 A24 1.79203 0.00001 -0.00158 0.00021 -0.00134 1.79069 A25 1.94081 -0.00008 0.00287 0.00055 0.00347 1.94428 A26 2.02556 0.00008 -0.00094 -0.00081 -0.00188 2.02368 A27 1.90367 0.00004 -0.00092 0.00014 -0.00076 1.90291 A28 1.86095 -0.00005 0.00244 -0.00001 0.00246 1.86341 A29 1.83718 0.00003 -0.00397 -0.00048 -0.00446 1.83271 A30 1.88566 -0.00003 0.00015 0.00064 0.00084 1.88651 A31 2.05761 -0.00003 0.00318 0.00031 0.00339 2.06101 A32 1.77695 0.00004 -0.00121 0.00035 -0.00101 1.77593 A33 1.81011 0.00001 0.00304 -0.00014 0.00291 1.81301 A34 1.90683 -0.00019 0.00038 -0.00231 -0.00188 1.90495 D1 -0.00967 -0.00002 0.00162 -0.00025 0.00136 -0.00830 D2 3.13040 -0.00002 0.00328 -0.00149 0.00180 3.13220 D3 3.13568 0.00000 0.00129 0.00134 0.00263 3.13831 D4 -0.00744 0.00000 0.00296 0.00011 0.00307 -0.00437 D5 0.00939 0.00001 -0.00207 -0.00041 -0.00248 0.00690 D6 -3.13453 0.00001 -0.00224 0.00014 -0.00210 -3.13663 D7 -3.13596 -0.00001 -0.00174 -0.00200 -0.00375 -3.13971 D8 0.00331 -0.00001 -0.00191 -0.00146 -0.00336 -0.00005 D9 -0.00213 0.00001 0.00083 0.00101 0.00184 -0.00029 D10 3.11901 -0.00002 -0.00081 -0.00037 -0.00118 3.11782 D11 3.14099 0.00001 -0.00084 0.00225 0.00141 -3.14079 D12 -0.02106 -0.00001 -0.00248 0.00086 -0.00162 -0.02268 D13 0.01400 0.00001 -0.00278 -0.00109 -0.00388 0.01012 D14 -3.09286 0.00000 -0.00441 -0.00052 -0.00494 -3.09780 D15 -3.10685 0.00003 -0.00113 0.00027 -0.00088 -3.10773 D16 0.06947 0.00002 -0.00276 0.00085 -0.00193 0.06754 D17 1.75734 0.00007 0.01006 0.00966 0.01973 1.77707 D18 -2.39240 0.00005 0.00758 0.00822 0.01578 -2.37661 D19 -0.40613 0.00019 0.00486 0.00901 0.01386 -0.39227 D20 -1.40487 0.00005 0.00839 0.00829 0.01669 -1.38818 D21 0.72858 0.00003 0.00591 0.00685 0.01274 0.74132 D22 2.71484 0.00017 0.00319 0.00764 0.01082 2.72566 D23 -0.01434 -0.00002 0.00234 0.00044 0.00279 -0.01156 D24 3.13540 -0.00001 0.00207 0.00062 0.00269 3.13809 D25 3.09404 -0.00001 0.00391 -0.00014 0.00377 3.09781 D26 -0.03940 0.00000 0.00364 0.00003 0.00368 -0.03572 D27 -2.57009 -0.00010 -0.01338 -0.01304 -0.02642 -2.59651 D28 -0.43924 -0.00017 -0.00845 -0.01322 -0.02168 -0.46092 D29 1.69464 -0.00012 -0.00965 -0.01284 -0.02252 1.67212 D30 0.60598 -0.00010 -0.01502 -0.01246 -0.02748 0.57849 D31 2.73683 -0.00018 -0.01009 -0.01265 -0.02275 2.71408 D32 -1.41248 -0.00012 -0.01129 -0.01227 -0.02358 -1.43606 D33 0.00269 0.00001 0.00007 0.00031 0.00038 0.00307 D34 -3.13658 0.00000 0.00023 -0.00024 0.00000 -3.13658 D35 3.13614 0.00000 0.00034 0.00013 0.00048 3.13662 D36 -0.00313 -0.00001 0.00050 -0.00041 0.00009 -0.00303 D37 -1.15881 0.00019 0.00027 0.00039 0.00072 -1.15809 D38 1.00279 0.00006 -0.00136 -0.00130 -0.00265 1.00014 D39 3.02363 0.00008 0.00037 -0.00078 -0.00039 3.02324 D40 0.05933 0.00027 0.01256 0.01644 0.02897 0.08831 D41 2.03923 0.00008 0.01356 0.01401 0.02755 2.06678 D42 2.23189 0.00018 0.01762 0.01658 0.03418 2.26607 D43 -2.07140 -0.00001 0.01862 0.01416 0.03276 -2.03864 D44 -2.08402 0.00018 0.01431 0.01632 0.03063 -2.05339 D45 -0.10412 -0.00001 0.01531 0.01389 0.02920 -0.07492 D46 0.73247 -0.00038 -0.00850 -0.01138 -0.01991 0.71255 D47 -1.17415 -0.00034 -0.01148 -0.01058 -0.02206 -1.19621 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.086108 0.001800 NO RMS Displacement 0.015706 0.001200 NO Predicted change in Energy=-3.164221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.879372 1.440854 0.124831 2 6 0 -3.681039 2.144123 0.237215 3 6 0 -2.449041 1.474162 0.157908 4 6 0 -2.420299 0.082741 -0.036034 5 6 0 -3.637230 -0.617275 -0.160418 6 6 0 -4.854899 0.055178 -0.078907 7 1 0 -0.702949 2.184512 1.253687 8 1 0 -5.829845 1.966200 0.190318 9 1 0 -3.700915 3.223591 0.386932 10 6 0 -1.173196 2.258939 0.251255 11 6 0 -1.152705 -0.694682 -0.074526 12 1 0 -3.627512 -1.695285 -0.314290 13 1 0 -5.789037 -0.497310 -0.171877 14 1 0 -1.237512 -1.571727 -0.742302 15 8 0 -0.256666 1.793586 -0.746745 16 16 0 0.341769 0.231196 -0.603569 17 8 0 1.229565 0.161146 0.561268 18 1 0 -0.956253 -1.120148 0.937391 19 1 0 -1.297359 3.329191 -0.014332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393994 0.000000 3 C 2.430784 1.404619 0.000000 4 C 2.813786 2.431754 1.405167 0.000000 5 C 2.420781 2.790224 2.426362 1.409402 0.000000 6 C 1.400788 2.416934 2.803167 2.435133 1.393396 7 H 4.389744 3.147041 2.180405 3.005015 4.296476 8 H 1.087968 2.156669 3.416574 3.901750 3.406599 9 H 2.153046 1.089982 2.163363 3.418160 3.880193 10 C 3.797498 2.510509 1.500790 2.524607 3.809664 11 C 4.299803 3.814246 2.537400 1.487502 2.487213 12 H 3.405194 3.879185 3.414258 2.167063 1.088980 13 H 2.161482 3.404142 3.892432 3.421009 2.155179 14 H 4.805280 4.553880 3.399357 2.152920 2.647303 15 O 4.717359 3.580138 2.393102 2.848405 4.193357 16 S 5.408711 4.533122 3.148561 2.823678 4.092519 17 O 6.256776 5.305774 3.926685 3.699246 4.981210 18 H 4.754982 4.309312 3.092969 2.130241 2.940357 19 H 4.051667 2.673873 2.190244 3.435245 4.590308 6 7 8 9 10 6 C 0.000000 7 H 4.852685 0.000000 8 H 2.162177 5.240560 0.000000 9 H 3.404045 3.289187 2.480329 0.000000 10 C 4.303546 1.109749 4.666239 2.708934 0.000000 11 C 3.777373 3.202529 5.387585 4.696720 2.971604 12 H 2.150814 5.105335 4.302484 4.969148 4.688219 13 H 1.089266 5.923908 2.490328 4.303211 5.392767 14 H 4.021492 4.287081 5.871646 5.508048 3.957941 15 O 4.961030 2.086557 5.654043 3.897819 1.432685 16 S 5.226051 2.890723 6.459823 5.126286 2.671626 17 O 6.118966 2.882371 7.295964 5.806771 3.204700 18 H 4.196866 3.329412 5.816834 5.167614 3.454863 19 H 4.835227 1.808725 4.737410 2.439108 1.109681 11 12 13 14 15 11 C 0.000000 12 H 2.680179 0.000000 13 H 4.641551 2.475402 0.000000 14 H 1.105588 2.431165 4.711278 0.000000 15 O 2.728781 4.870507 6.015464 3.505340 0.000000 16 S 1.835917 4.421561 6.189011 2.400814 1.679191 17 O 2.609959 5.272962 7.087442 3.284602 2.566055 18 H 1.115164 3.005514 4.997419 1.761931 3.437380 19 H 4.026922 5.546616 5.902720 4.955050 1.994380 16 17 18 19 16 S 0.000000 17 O 1.466265 0.000000 18 H 2.426015 2.561441 0.000000 19 H 3.554083 4.093063 4.562756 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167441 0.496054 0.023381 2 6 0 -2.033529 1.299340 0.133816 3 6 0 -0.751137 0.726607 0.153890 4 6 0 -0.606050 -0.668052 0.062398 5 6 0 -1.758174 -1.470422 -0.060995 6 6 0 -3.026591 -0.893909 -0.078463 7 1 0 0.881826 1.648603 1.266328 8 1 0 -4.157647 0.946638 0.011569 9 1 0 -2.143641 2.381462 0.204154 10 6 0 0.454568 1.615857 0.242648 11 6 0 0.718182 -1.341977 0.132379 12 1 0 -1.658097 -2.552196 -0.135997 13 1 0 -3.909930 -1.524708 -0.169587 14 1 0 0.732609 -2.266874 -0.473164 15 8 0 1.449891 1.158020 -0.680555 16 16 0 2.159800 -0.337698 -0.400306 17 8 0 2.994982 -0.255892 0.802072 18 1 0 0.899416 -1.679633 1.179629 19 1 0 0.260702 2.651856 -0.104502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3994045 0.6896629 0.5691139 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2676508984 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000181 -0.000528 -0.000584 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.785130201397E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274983 -0.000449746 -0.000071687 2 6 0.000627954 0.000140862 -0.000032540 3 6 -0.001876895 0.000435426 0.000456993 4 6 -0.000145590 -0.001315786 -0.000457328 5 6 0.000444658 0.000033886 -0.000182350 6 6 -0.000131296 0.000298509 0.000040907 7 1 -0.000355572 0.000206750 -0.000629665 8 1 -0.000140503 0.000009959 0.000070960 9 1 0.000122419 -0.000128591 -0.000049384 10 6 0.001147776 -0.000091616 -0.000358082 11 6 0.000058946 0.000345574 0.001892848 12 1 0.000059827 0.000197045 -0.000005912 13 1 0.000045023 0.000090914 -0.000010048 14 1 -0.000121186 -0.000519920 -0.000582902 15 8 0.000970771 -0.000230901 0.000558628 16 16 -0.000900044 0.000947135 -0.001047583 17 8 0.000018721 -0.000142761 0.000215228 18 1 0.000025934 0.000415059 -0.000230468 19 1 -0.000125927 -0.000241798 0.000422385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892848 RMS 0.000562596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911222 RMS 0.000262996 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -4.48D-05 DEPred=-3.16D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 4.5113D+00 3.2518D-01 Trust test= 1.41D+00 RLast= 1.08D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00193 0.00669 0.01174 0.01544 0.02038 Eigenvalues --- 0.02149 0.02153 0.02270 0.02679 0.02887 Eigenvalues --- 0.03351 0.04638 0.05501 0.07154 0.07508 Eigenvalues --- 0.08620 0.10096 0.10997 0.11580 0.11993 Eigenvalues --- 0.13870 0.15964 0.16014 0.16110 0.16243 Eigenvalues --- 0.18134 0.19830 0.21951 0.22466 0.23266 Eigenvalues --- 0.24752 0.26105 0.26604 0.29381 0.32016 Eigenvalues --- 0.33576 0.33681 0.33739 0.33761 0.35734 Eigenvalues --- 0.37685 0.41098 0.41630 0.47143 0.48668 Eigenvalues --- 0.49281 0.53145 0.54194 0.62857 0.75850 Eigenvalues --- 0.82514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-1.12349637D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01247 -1.22579 0.15437 0.05895 Iteration 1 RMS(Cart)= 0.02428716 RMS(Int)= 0.00035752 Iteration 2 RMS(Cart)= 0.00042980 RMS(Int)= 0.00008545 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63427 0.00002 -0.00114 0.00026 -0.00085 2.63341 R2 2.64711 -0.00022 0.00137 0.00018 0.00159 2.64869 R3 2.05596 0.00013 -0.00036 0.00015 -0.00021 2.05575 R4 2.65435 -0.00085 0.00173 -0.00014 0.00157 2.65592 R5 2.05977 -0.00014 0.00022 -0.00019 0.00004 2.05980 R6 2.65538 0.00051 -0.00223 0.00008 -0.00218 2.65320 R7 2.83608 0.00084 -0.00175 0.00070 -0.00100 2.83508 R8 2.66338 -0.00058 0.00139 0.00026 0.00163 2.66502 R9 2.81097 -0.00033 0.00016 -0.00025 -0.00013 2.81084 R10 2.63314 0.00013 -0.00121 0.00026 -0.00093 2.63220 R11 2.05787 -0.00019 0.00042 0.00002 0.00044 2.05831 R12 2.05841 -0.00008 0.00019 0.00009 0.00028 2.05869 R13 2.09712 -0.00073 0.00283 0.00062 0.00345 2.10057 R14 2.70738 -0.00018 0.00075 -0.00024 0.00055 2.70793 R15 2.09699 -0.00032 -0.00025 0.00045 0.00021 2.09720 R16 2.08926 0.00077 -0.00270 0.00014 -0.00256 2.08670 R17 3.46938 0.00016 -0.00078 0.00041 -0.00043 3.46895 R18 2.10735 -0.00036 0.00141 0.00021 0.00162 2.10898 R19 3.17321 -0.00091 0.00408 -0.00048 0.00361 3.17682 R20 2.77084 0.00019 -0.00091 -0.00040 -0.00132 2.76952 A1 2.08951 0.00012 -0.00023 0.00030 0.00009 2.08960 A2 2.09733 -0.00001 0.00035 -0.00005 0.00029 2.09762 A3 2.09633 -0.00011 -0.00012 -0.00025 -0.00038 2.09596 A4 2.10460 -0.00025 0.00058 -0.00059 -0.00004 2.10455 A5 2.08867 0.00025 0.00011 0.00060 0.00073 2.08940 A6 2.08992 0.00000 -0.00069 -0.00001 -0.00069 2.08923 A7 2.09213 0.00031 -0.00086 0.00050 -0.00035 2.09178 A8 2.08601 -0.00002 0.00256 0.00149 0.00421 2.09021 A9 2.10481 -0.00028 -0.00175 -0.00202 -0.00395 2.10086 A10 2.07869 -0.00009 0.00091 0.00006 0.00102 2.07971 A11 2.13948 -0.00025 -0.00100 -0.00162 -0.00288 2.13660 A12 2.06454 0.00034 0.00012 0.00156 0.00189 2.06642 A13 2.10562 -0.00015 -0.00023 -0.00041 -0.00070 2.10492 A14 2.09029 0.00001 -0.00017 0.00027 0.00012 2.09041 A15 2.08725 0.00014 0.00041 0.00014 0.00057 2.08783 A16 2.09575 0.00007 -0.00012 0.00013 0.00002 2.09576 A17 2.09344 -0.00009 -0.00025 -0.00015 -0.00040 2.09303 A18 2.09400 0.00002 0.00037 0.00001 0.00038 2.09438 A19 1.96205 -0.00018 -0.00064 -0.00064 -0.00131 1.96073 A20 1.90781 0.00039 -0.00234 -0.00107 -0.00352 1.90429 A21 1.97613 -0.00011 0.00244 0.00017 0.00268 1.97881 A22 1.91385 0.00000 -0.00115 0.00081 -0.00033 1.91352 A23 1.90529 -0.00011 0.00261 -0.00002 0.00259 1.90788 A24 1.79069 0.00004 -0.00108 0.00092 -0.00011 1.79059 A25 1.94428 -0.00019 0.00300 0.00083 0.00396 1.94824 A26 2.02368 0.00003 -0.00169 -0.00200 -0.00408 2.01960 A27 1.90291 0.00012 -0.00064 0.00115 0.00060 1.90351 A28 1.86341 -0.00006 0.00208 -0.00026 0.00195 1.86536 A29 1.83271 0.00016 -0.00389 0.00021 -0.00372 1.82899 A30 1.88651 -0.00005 0.00087 0.00024 0.00121 1.88772 A31 2.06101 -0.00032 0.00321 0.00087 0.00387 2.06488 A32 1.77593 0.00049 -0.00072 0.00091 -0.00028 1.77566 A33 1.81301 -0.00051 0.00242 -0.00043 0.00205 1.81507 A34 1.90495 -0.00012 -0.00202 0.00029 -0.00161 1.90334 D1 -0.00830 -0.00003 0.00108 -0.00036 0.00072 -0.00758 D2 3.13220 -0.00005 0.00135 0.00219 0.00354 3.13574 D3 3.13831 -0.00002 0.00243 -0.00191 0.00052 3.13883 D4 -0.00437 -0.00004 0.00270 0.00064 0.00334 -0.00103 D5 0.00690 0.00005 -0.00216 0.00006 -0.00209 0.00481 D6 -3.13663 0.00003 -0.00174 -0.00073 -0.00247 -3.13910 D7 -3.13971 0.00004 -0.00350 0.00161 -0.00189 3.14159 D8 -0.00005 0.00002 -0.00309 0.00082 -0.00227 -0.00232 D9 -0.00029 -0.00004 0.00177 0.00070 0.00247 0.00218 D10 3.11782 -0.00004 -0.00101 -0.00080 -0.00182 3.11600 D11 -3.14079 -0.00002 0.00149 -0.00185 -0.00036 -3.14114 D12 -0.02268 -0.00002 -0.00128 -0.00335 -0.00464 -0.02732 D13 0.01012 0.00009 -0.00349 -0.00074 -0.00422 0.00590 D14 -3.09780 0.00012 -0.00429 -0.00086 -0.00517 -3.10297 D15 -3.10773 0.00009 -0.00073 0.00073 -0.00002 -3.10775 D16 0.06754 0.00012 -0.00154 0.00060 -0.00097 0.06657 D17 1.77707 -0.00005 0.01779 0.01017 0.02798 1.80505 D18 -2.37661 0.00011 0.01424 0.01001 0.02421 -2.35240 D19 -0.39227 0.00033 0.01285 0.01058 0.02341 -0.36886 D20 -1.38818 -0.00005 0.01500 0.00870 0.02372 -1.36446 D21 0.74132 0.00012 0.01145 0.00853 0.01995 0.76127 D22 2.72566 0.00034 0.01006 0.00910 0.01915 2.74481 D23 -0.01156 -0.00007 0.00243 0.00045 0.00288 -0.00868 D24 3.13809 -0.00003 0.00239 0.00006 0.00245 3.14054 D25 3.09781 -0.00010 0.00318 0.00051 0.00370 3.10151 D26 -0.03572 -0.00007 0.00314 0.00012 0.00326 -0.03245 D27 -2.59651 0.00002 -0.02436 -0.01502 -0.03934 -2.63585 D28 -0.46092 -0.00020 -0.02039 -0.01623 -0.03659 -0.49752 D29 1.67212 -0.00015 -0.02096 -0.01643 -0.03743 1.63470 D30 0.57849 0.00005 -0.02518 -0.01512 -0.04026 0.53823 D31 2.71408 -0.00016 -0.02120 -0.01633 -0.03752 2.67656 D32 -1.43606 -0.00011 -0.02178 -0.01653 -0.03835 -1.47441 D33 0.00307 0.00000 0.00038 -0.00011 0.00028 0.00335 D34 -3.13658 0.00002 -0.00003 0.00068 0.00066 -3.13593 D35 3.13662 -0.00003 0.00042 0.00028 0.00071 3.13732 D36 -0.00303 -0.00001 0.00000 0.00108 0.00109 -0.00195 D37 -1.15809 0.00020 0.00153 0.00005 0.00170 -1.15639 D38 1.00014 0.00024 -0.00158 -0.00093 -0.00248 0.99766 D39 3.02324 0.00013 0.00038 -0.00015 0.00029 3.02353 D40 0.08831 0.00034 0.02740 0.02028 0.04766 0.13597 D41 2.06678 0.00022 0.02577 0.02079 0.04650 2.11328 D42 2.26607 0.00007 0.03182 0.01976 0.05155 2.31763 D43 -2.03864 -0.00005 0.03019 0.02026 0.05039 -1.98825 D44 -2.05339 0.00020 0.02875 0.01998 0.04877 -2.00462 D45 -0.07492 0.00008 0.02711 0.02048 0.04761 -0.02731 D46 0.71255 -0.00040 -0.01939 -0.01342 -0.03289 0.67966 D47 -1.19621 -0.00001 -0.02108 -0.01344 -0.03450 -1.23071 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.134281 0.001800 NO RMS Displacement 0.024334 0.001200 NO Predicted change in Energy=-3.319529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.882578 1.442486 0.111218 2 6 0 -3.685634 2.145516 0.233820 3 6 0 -2.452345 1.474840 0.166829 4 6 0 -2.422513 0.084710 -0.027859 5 6 0 -3.638709 -0.616777 -0.160649 6 6 0 -4.856526 0.055585 -0.089737 7 1 0 -0.698036 2.156628 1.267639 8 1 0 -5.833591 1.967783 0.166627 9 1 0 -3.706010 3.224845 0.384610 10 6 0 -1.174392 2.254177 0.268055 11 6 0 -1.152525 -0.688970 -0.059546 12 1 0 -3.627188 -1.695216 -0.313017 13 1 0 -5.790283 -0.496862 -0.188339 14 1 0 -1.239312 -1.587800 -0.695082 15 8 0 -0.267027 1.800741 -0.744120 16 16 0 0.326738 0.231608 -0.637544 17 8 0 1.259016 0.148409 0.490209 18 1 0 -0.939776 -1.082393 0.962934 19 1 0 -1.293806 3.329681 0.021755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393542 0.000000 3 C 2.431085 1.405452 0.000000 4 C 2.813329 2.431229 1.404014 0.000000 5 C 2.421092 2.790711 2.426842 1.410266 0.000000 6 C 1.401627 2.417331 2.803604 2.434973 1.392902 7 H 4.399739 3.161431 2.180417 2.990816 4.287113 8 H 1.087856 2.156345 3.416989 3.901184 3.406547 9 H 2.153105 1.090002 2.163705 3.417301 3.880708 10 C 3.799222 2.513825 1.500260 2.520310 3.807758 11 C 4.299485 3.812745 2.534335 1.487432 2.489287 12 H 3.406047 3.879906 3.414639 2.168108 1.089210 13 H 2.162114 3.404399 3.893017 3.421383 2.155091 14 H 4.806885 4.559057 3.405011 2.154632 2.643031 15 O 4.707788 3.572410 2.389907 2.846737 4.189639 16 S 5.400356 4.530060 3.148959 2.819871 4.083130 17 O 6.287882 5.338889 3.954517 3.718348 4.999684 18 H 4.758795 4.300086 3.075888 2.131269 2.960317 19 H 4.055711 2.677323 2.191733 3.436027 4.594167 6 7 8 9 10 6 C 0.000000 7 H 4.852823 0.000000 8 H 2.162609 5.255646 0.000000 9 H 3.404836 3.311908 2.480791 0.000000 10 C 4.303479 1.111575 4.669094 2.713830 0.000000 11 C 3.778214 3.172603 5.387195 4.694200 2.961405 12 H 2.150913 5.090688 4.303002 4.969899 4.685249 13 H 1.089414 5.923839 2.490452 4.303902 5.392863 14 H 4.018879 4.262158 5.872998 5.514697 3.961393 15 O 4.953513 2.087965 5.643048 3.889564 1.432973 16 S 5.215103 2.895787 6.450631 5.125165 2.676618 17 O 6.143680 2.909879 7.329386 5.841840 3.225692 18 H 4.212367 3.262290 5.821263 5.151583 3.416226 19 H 4.839949 1.811967 4.741877 2.441594 1.109789 11 12 13 14 15 11 C 0.000000 12 H 2.683418 0.000000 13 H 4.643522 2.476001 0.000000 14 H 1.104234 2.420633 4.707258 0.000000 15 O 2.729728 4.868085 6.007848 3.525614 0.000000 16 S 1.835692 4.410385 6.176601 2.401263 1.681099 17 O 2.611315 5.283854 7.111219 3.265115 2.565654 18 H 1.116023 3.037398 5.019532 1.759026 3.417468 19 H 4.021956 5.550345 5.908035 4.969753 1.994617 16 17 18 19 16 S 0.000000 17 O 1.465569 0.000000 18 H 2.427382 2.563792 0.000000 19 H 3.557934 4.105709 4.525213 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.169641 0.490752 0.003576 2 6 0 -2.039802 1.297095 0.127004 3 6 0 -0.755629 0.727369 0.167069 4 6 0 -0.606218 -0.665928 0.079575 5 6 0 -1.754821 -1.473055 -0.054993 6 6 0 -3.023926 -0.900097 -0.090576 7 1 0 0.880444 1.628676 1.291850 8 1 0 -4.160725 0.938424 -0.024197 9 1 0 -2.153014 2.379086 0.194694 10 6 0 0.449937 1.614712 0.267121 11 6 0 0.720804 -1.332485 0.164263 12 1 0 -1.650412 -2.555005 -0.124724 13 1 0 -3.904865 -1.533327 -0.189509 14 1 0 0.738027 -2.278635 -0.404801 15 8 0 1.441124 1.166305 -0.665559 16 16 0 2.150584 -0.336815 -0.413780 17 8 0 3.027259 -0.261793 0.758271 18 1 0 0.911044 -1.632727 1.222171 19 1 0 0.258859 2.656275 -0.064947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4074662 0.6886779 0.5680839 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2037277845 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000324 -0.000765 -0.000776 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.785704273180E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364938 -0.000804752 -0.000103608 2 6 0.001119499 0.000086561 0.000258306 3 6 -0.002622452 0.001161783 0.000333018 4 6 -0.000472921 -0.002651509 -0.000803370 5 6 0.000850105 0.000150086 -0.000182267 6 6 -0.000200891 0.000598096 0.000111098 7 1 -0.000723369 0.000557446 -0.001474505 8 1 -0.000188538 0.000014860 0.000087429 9 1 0.000129627 -0.000138037 -0.000166491 10 6 0.001890691 -0.000308270 0.000290336 11 6 0.000081988 0.000603090 0.003104205 12 1 0.000097433 0.000360067 0.000002705 13 1 0.000110690 0.000154744 -0.000042474 14 1 -0.000236990 -0.000881979 -0.001010313 15 8 0.001158101 -0.000655643 0.000515861 16 16 -0.001181888 0.002005650 -0.001568999 17 8 0.000033702 -0.000379843 0.000581129 18 1 -0.000060410 0.000576707 -0.000517171 19 1 -0.000149314 -0.000449057 0.000585112 ------------------------------------------------------------------- Cartesian Forces: Max 0.003104205 RMS 0.000936816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001684863 RMS 0.000447256 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -5.74D-05 DEPred=-3.32D-05 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 4.5113D+00 5.1047D-01 Trust test= 1.73D+00 RLast= 1.70D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00083 0.00640 0.01180 0.01541 0.02040 Eigenvalues --- 0.02149 0.02153 0.02269 0.02685 0.02877 Eigenvalues --- 0.03362 0.04686 0.05327 0.07090 0.07579 Eigenvalues --- 0.08561 0.10144 0.11097 0.11603 0.12037 Eigenvalues --- 0.13960 0.15987 0.16027 0.16118 0.16264 Eigenvalues --- 0.18227 0.19916 0.21951 0.22444 0.23195 Eigenvalues --- 0.24775 0.26090 0.26747 0.29360 0.32092 Eigenvalues --- 0.33586 0.33678 0.33733 0.33753 0.35677 Eigenvalues --- 0.37684 0.41156 0.41682 0.47160 0.48871 Eigenvalues --- 0.49537 0.53336 0.55145 0.63821 0.75623 Eigenvalues --- 1.16919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.29563266D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.84665 -1.74131 -0.88444 0.53075 0.24835 Iteration 1 RMS(Cart)= 0.05579150 RMS(Int)= 0.00191933 Iteration 2 RMS(Cart)= 0.00230653 RMS(Int)= 0.00046970 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00046970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63341 0.00003 -0.00132 0.00021 -0.00101 2.63241 R2 2.64869 -0.00047 0.00234 -0.00021 0.00232 2.65101 R3 2.05575 0.00018 -0.00015 -0.00003 -0.00019 2.05556 R4 2.65592 -0.00140 0.00170 -0.00013 0.00149 2.65741 R5 2.05980 -0.00016 -0.00016 0.00002 -0.00014 2.05966 R6 2.65320 0.00113 -0.00338 0.00032 -0.00322 2.64998 R7 2.83508 0.00105 -0.00059 -0.00021 -0.00052 2.83456 R8 2.66502 -0.00115 0.00211 -0.00039 0.00161 2.66663 R9 2.81084 -0.00061 -0.00052 -0.00075 -0.00149 2.80935 R10 2.63220 0.00019 -0.00136 0.00019 -0.00109 2.63112 R11 2.05831 -0.00036 0.00049 -0.00006 0.00043 2.05874 R12 2.05869 -0.00017 0.00036 0.00002 0.00038 2.05907 R13 2.10057 -0.00168 0.00529 -0.00073 0.00455 2.10512 R14 2.70793 -0.00030 0.00031 0.00000 0.00061 2.70854 R15 2.09720 -0.00055 -0.00043 0.00016 -0.00027 2.09692 R16 2.08670 0.00132 -0.00321 -0.00018 -0.00338 2.08331 R17 3.46895 0.00041 -0.00068 0.00148 0.00047 3.46942 R18 2.10898 -0.00069 0.00186 -0.00025 0.00161 2.11059 R19 3.17682 -0.00153 0.00569 -0.00099 0.00475 3.18156 R20 2.76952 0.00049 -0.00184 -0.00034 -0.00217 2.76735 A1 2.08960 0.00019 0.00040 0.00014 0.00061 2.09021 A2 2.09762 -0.00003 0.00051 -0.00017 0.00030 2.09792 A3 2.09596 -0.00017 -0.00091 0.00002 -0.00092 2.09503 A4 2.10455 -0.00038 -0.00065 -0.00035 -0.00120 2.10335 A5 2.08940 0.00032 0.00184 -0.00013 0.00180 2.09120 A6 2.08923 0.00006 -0.00119 0.00049 -0.00060 2.08863 A7 2.09178 0.00040 0.00000 0.00013 0.00019 2.09197 A8 2.09021 -0.00012 0.00682 0.00178 0.00941 2.09962 A9 2.10086 -0.00029 -0.00698 -0.00194 -0.00983 2.09103 A10 2.07971 -0.00016 0.00161 0.00020 0.00208 2.08179 A11 2.13660 -0.00049 -0.00535 -0.00273 -0.00945 2.12716 A12 2.06642 0.00065 0.00376 0.00254 0.00740 2.07382 A13 2.10492 -0.00022 -0.00145 -0.00034 -0.00206 2.10287 A14 2.09041 0.00001 0.00020 0.00032 0.00065 2.09106 A15 2.08783 0.00021 0.00125 0.00003 0.00141 2.08924 A16 2.09576 0.00016 0.00012 0.00023 0.00039 2.09616 A17 2.09303 -0.00015 -0.00087 0.00000 -0.00090 2.09214 A18 2.09438 -0.00001 0.00075 -0.00023 0.00051 2.09489 A19 1.96073 -0.00007 -0.00318 0.00110 -0.00221 1.95852 A20 1.90429 0.00050 -0.00385 -0.00221 -0.00659 1.89769 A21 1.97881 -0.00020 0.00368 0.00039 0.00445 1.98326 A22 1.91352 -0.00001 -0.00067 0.00052 -0.00005 1.91348 A23 1.90788 -0.00025 0.00346 -0.00030 0.00314 1.91101 A24 1.79059 0.00005 0.00071 0.00041 0.00135 1.79194 A25 1.94824 -0.00029 0.00569 0.00175 0.00811 1.95635 A26 2.01960 -0.00002 -0.00686 -0.00340 -0.01237 2.00724 A27 1.90351 0.00017 0.00149 0.00117 0.00320 1.90671 A28 1.86536 -0.00002 0.00227 0.00057 0.00370 1.86906 A29 1.82899 0.00024 -0.00499 -0.00065 -0.00587 1.82312 A30 1.88772 -0.00004 0.00241 0.00077 0.00367 1.89138 A31 2.06488 -0.00051 0.00693 0.00259 0.00831 2.07319 A32 1.77566 0.00080 0.00062 0.00057 -0.00143 1.77423 A33 1.81507 -0.00098 0.00211 -0.00110 0.00138 1.81644 A34 1.90334 -0.00002 -0.00366 0.00200 -0.00110 1.90224 D1 -0.00758 -0.00003 0.00030 0.00146 0.00173 -0.00585 D2 3.13574 -0.00014 0.00502 -0.00480 0.00016 3.13590 D3 3.13883 0.00001 0.00031 0.00290 0.00321 -3.14114 D4 -0.00103 -0.00010 0.00503 -0.00336 0.00164 0.00061 D5 0.00481 0.00009 -0.00277 -0.00128 -0.00403 0.00078 D6 -3.13910 0.00007 -0.00333 0.00031 -0.00300 3.14109 D7 3.14159 0.00004 -0.00278 -0.00272 -0.00550 3.13609 D8 -0.00232 0.00003 -0.00333 -0.00114 -0.00447 -0.00680 D9 0.00218 -0.00009 0.00440 -0.00055 0.00386 0.00604 D10 3.11600 -0.00008 -0.00273 -0.00183 -0.00468 3.11132 D11 -3.14114 0.00001 -0.00032 0.00572 0.00542 -3.13572 D12 -0.02732 0.00002 -0.00745 0.00444 -0.00311 -0.03043 D13 0.00590 0.00017 -0.00654 -0.00055 -0.00705 -0.00116 D14 -3.10297 0.00021 -0.00743 -0.00089 -0.00839 -3.11137 D15 -3.10775 0.00015 0.00044 0.00068 0.00113 -3.10662 D16 0.06657 0.00019 -0.00046 0.00034 -0.00021 0.06636 D17 1.80505 -0.00015 0.04495 0.01286 0.05793 1.86297 D18 -2.35240 0.00014 0.03931 0.01271 0.05186 -2.30054 D19 -0.36886 0.00040 0.03986 0.01207 0.05192 -0.31694 D20 -1.36446 -0.00012 0.03788 0.01161 0.04956 -1.31491 D21 0.76127 0.00017 0.03224 0.01146 0.04349 0.80476 D22 2.74481 0.00043 0.03279 0.01081 0.04355 2.78836 D23 -0.00868 -0.00012 0.00412 0.00073 0.00480 -0.00388 D24 3.14054 -0.00006 0.00355 -0.00002 0.00349 -3.13916 D25 3.10151 -0.00018 0.00480 0.00096 0.00578 3.10729 D26 -0.03245 -0.00013 0.00423 0.00021 0.00447 -0.02798 D27 -2.63585 0.00009 -0.06623 -0.02272 -0.08858 -2.72443 D28 -0.49752 -0.00020 -0.06377 -0.02314 -0.08657 -0.58408 D29 1.63470 -0.00013 -0.06429 -0.02362 -0.08802 1.54668 D30 0.53823 0.00015 -0.06707 -0.02302 -0.08982 0.44841 D31 2.67656 -0.00014 -0.06461 -0.02344 -0.08781 2.58876 D32 -1.47441 -0.00008 -0.06513 -0.02392 -0.08926 -1.56367 D33 0.00335 -0.00001 0.00054 0.00018 0.00075 0.00409 D34 -3.13593 0.00001 0.00110 -0.00140 -0.00028 -3.13621 D35 3.13732 -0.00006 0.00111 0.00094 0.00205 3.13938 D36 -0.00195 -0.00004 0.00167 -0.00065 0.00102 -0.00093 D37 -1.15639 0.00020 0.00709 0.00172 0.00941 -1.14698 D38 0.99766 0.00044 0.00018 0.00198 0.00235 1.00001 D39 3.02353 0.00018 0.00422 0.00207 0.00660 3.03013 D40 0.13597 0.00041 0.08389 0.03001 0.11382 0.24979 D41 2.11328 0.00035 0.08085 0.03201 0.11257 2.22585 D42 2.31763 -0.00001 0.08836 0.03037 0.11867 2.43630 D43 -1.98825 -0.00008 0.08532 0.03237 0.11742 -1.87083 D44 -2.00462 0.00023 0.08483 0.03025 0.11540 -1.88922 D45 -0.02731 0.00017 0.08179 0.03225 0.11415 0.08684 D46 0.67966 -0.00039 -0.06056 -0.02056 -0.08149 0.59818 D47 -1.23071 0.00035 -0.06193 -0.02027 -0.08201 -1.31272 Item Value Threshold Converged? Maximum Force 0.001685 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.316490 0.001800 NO RMS Displacement 0.056058 0.001200 NO Predicted change in Energy=-5.134505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.888394 1.445329 0.082352 2 6 0 -3.694562 2.148113 0.228416 3 6 0 -2.460377 1.475340 0.187435 4 6 0 -2.428033 0.087242 -0.009079 5 6 0 -3.641516 -0.616545 -0.162046 6 6 0 -4.859358 0.056612 -0.114167 7 1 0 -0.688882 2.095442 1.297263 8 1 0 -5.840211 1.970907 0.114454 9 1 0 -3.715830 3.227818 0.375817 10 6 0 -1.176420 2.241670 0.306364 11 6 0 -1.151313 -0.674280 -0.022244 12 1 0 -3.626579 -1.695384 -0.312893 13 1 0 -5.792115 -0.494959 -0.228157 14 1 0 -1.237958 -1.619220 -0.583457 15 8 0 -0.288217 1.815974 -0.734896 16 16 0 0.286874 0.233776 -0.713418 17 8 0 1.314820 0.114399 0.322730 18 1 0 -0.900483 -0.990469 1.019158 19 1 0 -1.285940 3.327227 0.104173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393010 0.000000 3 C 2.430476 1.406242 0.000000 4 C 2.811785 2.430573 1.402312 0.000000 5 C 2.421934 2.792599 2.427593 1.411119 0.000000 6 C 1.402854 2.418365 2.803367 2.433788 1.392327 7 H 4.419792 3.190505 2.180468 2.960412 4.266439 8 H 1.087758 2.155968 3.416752 3.899540 3.406703 9 H 2.153670 1.089928 2.163985 3.416106 3.882518 10 C 3.803037 2.521084 1.499983 2.511493 3.803353 11 C 4.297611 3.807472 2.525564 1.486642 2.494792 12 H 3.407709 3.882024 3.415238 2.169464 1.089437 13 H 2.162833 3.404999 3.892977 3.421111 2.155048 14 H 4.812530 4.570211 3.415389 2.158287 2.638187 15 O 4.686886 3.555484 2.384324 2.845020 4.182095 16 S 5.374432 4.517031 3.146491 2.808610 4.057007 17 O 6.348939 5.407290 4.015292 3.757630 5.033343 18 H 4.765937 4.275844 3.034014 2.133574 3.008042 19 H 4.064442 2.684624 2.194475 3.437252 4.601407 6 7 8 9 10 6 C 0.000000 7 H 4.851993 0.000000 8 H 2.163069 5.286846 0.000000 9 H 3.406507 3.360618 2.482162 0.000000 10 C 4.302947 1.113983 4.675584 2.725052 0.000000 11 C 3.780509 3.102628 5.385301 4.686317 2.934515 12 H 2.151448 5.058956 4.304008 4.971942 4.678371 13 H 1.089614 5.922843 2.490019 4.305207 5.392540 14 H 4.017858 4.199679 5.878505 5.527552 3.962580 15 O 4.937205 2.090049 5.618722 3.869821 1.433298 16 S 5.184033 2.908735 6.422162 5.115893 2.685670 17 O 6.189886 2.981454 7.394894 5.916387 3.275947 18 H 4.248940 3.105634 5.830021 5.112143 3.321286 19 H 4.849115 1.815830 4.751956 2.447046 1.109644 11 12 13 14 15 11 C 0.000000 12 H 2.693339 0.000000 13 H 4.648828 2.477447 0.000000 14 H 1.102443 2.405102 4.704311 0.000000 15 O 2.730233 4.863372 5.990834 3.567282 0.000000 16 S 1.835938 4.381461 6.141713 2.403247 1.683610 17 O 2.612055 5.300637 7.154251 3.216097 2.565864 18 H 1.116874 3.114942 5.072414 1.754307 3.365664 19 H 4.005766 5.556902 5.918206 4.994244 1.995839 16 17 18 19 16 S 0.000000 17 O 1.464419 0.000000 18 H 2.431133 2.571636 0.000000 19 H 3.565339 4.139322 4.430381 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.171514 0.477785 -0.041774 2 6 0 -2.051615 1.291951 0.111310 3 6 0 -0.765764 0.728970 0.195896 4 6 0 -0.606142 -0.662081 0.118580 5 6 0 -1.745067 -1.479513 -0.042387 6 6 0 -3.015130 -0.914172 -0.119228 7 1 0 0.874962 1.587641 1.347043 8 1 0 -4.163765 0.918683 -0.107076 9 1 0 -2.171562 2.373865 0.166242 10 6 0 0.440205 1.612013 0.321689 11 6 0 0.727624 -1.307268 0.240656 12 1 0 -1.631273 -2.561394 -0.101172 13 1 0 -3.889924 -1.552740 -0.238496 14 1 0 0.755070 -2.297421 -0.243309 15 8 0 1.424314 1.185234 -0.628959 16 16 0 2.126136 -0.333757 -0.442798 17 8 0 3.093298 -0.280470 0.655511 18 1 0 0.937878 -1.517213 1.317283 19 1 0 0.253965 2.664458 0.023386 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4217190 0.6875186 0.5668224 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1228121812 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000673 -0.001549 -0.001691 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.786824816898E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399091 -0.001313383 -0.000164982 2 6 0.001819612 0.000050612 0.000320632 3 6 -0.003317802 0.002593488 0.000220552 4 6 -0.001050594 -0.004766090 -0.001146354 5 6 0.001419269 0.000315094 -0.000177000 6 6 -0.000330669 0.001064521 0.000151222 7 1 -0.001220366 0.001159811 -0.002604917 8 1 -0.000241861 0.000015769 0.000182691 9 1 0.000109891 -0.000152873 -0.000118196 10 6 0.002588949 -0.000734591 0.001314175 11 6 0.000215280 0.000867797 0.004384289 12 1 0.000148175 0.000562008 0.000026699 13 1 0.000197523 0.000219032 -0.000048177 14 1 -0.000427824 -0.001421677 -0.001415054 15 8 0.001346785 -0.001031829 0.000291302 16 16 -0.001463461 0.003270662 -0.001979693 17 8 0.000148178 -0.000692843 0.001011398 18 1 -0.000181855 0.000702668 -0.000922784 19 1 -0.000158322 -0.000708177 0.000674197 ------------------------------------------------------------------- Cartesian Forces: Max 0.004766090 RMS 0.001442749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003003442 RMS 0.000697089 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= -1.12D-04 DEPred=-5.13D-05 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 4.5113D+00 1.1865D+00 Trust test= 2.18D+00 RLast= 3.96D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00057 0.00635 0.01186 0.01546 0.02038 Eigenvalues --- 0.02150 0.02153 0.02270 0.02693 0.02874 Eigenvalues --- 0.03349 0.04709 0.05294 0.07131 0.07627 Eigenvalues --- 0.08520 0.10198 0.11095 0.11566 0.11990 Eigenvalues --- 0.13955 0.15989 0.16029 0.16117 0.16262 Eigenvalues --- 0.18138 0.19989 0.21956 0.22398 0.23135 Eigenvalues --- 0.24775 0.26038 0.26786 0.29280 0.32107 Eigenvalues --- 0.33586 0.33677 0.33726 0.33757 0.35646 Eigenvalues --- 0.37669 0.41163 0.41702 0.47115 0.48901 Eigenvalues --- 0.49611 0.53294 0.55368 0.63427 0.75453 Eigenvalues --- 1.20205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.81676156D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.99736 -3.46431 -1.60772 5.36006 -2.28539 Iteration 1 RMS(Cart)= 0.04720205 RMS(Int)= 0.00151273 Iteration 2 RMS(Cart)= 0.00182756 RMS(Int)= 0.00021483 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00021483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63241 0.00012 0.00187 -0.00067 0.00113 2.63354 R2 2.65101 -0.00081 -0.00091 -0.00033 -0.00134 2.64967 R3 2.05556 0.00022 0.00067 -0.00016 0.00052 2.05608 R4 2.65741 -0.00209 -0.00241 -0.00108 -0.00344 2.65397 R5 2.05966 -0.00017 -0.00053 0.00006 -0.00047 2.05919 R6 2.64998 0.00234 0.00222 0.00069 0.00307 2.65305 R7 2.83456 0.00113 0.00385 -0.00122 0.00252 2.83708 R8 2.66663 -0.00191 -0.00216 -0.00139 -0.00349 2.66314 R9 2.80935 -0.00081 -0.00235 -0.00055 -0.00273 2.80662 R10 2.63112 0.00034 0.00170 -0.00026 0.00140 2.63252 R11 2.05874 -0.00056 -0.00069 -0.00024 -0.00094 2.05780 R12 2.05907 -0.00027 -0.00007 -0.00019 -0.00026 2.05881 R13 2.10512 -0.00300 -0.00276 -0.00206 -0.00481 2.10031 R14 2.70854 -0.00036 0.00149 -0.00277 -0.00122 2.70732 R15 2.09692 -0.00080 0.00127 -0.00269 -0.00142 2.09550 R16 2.08331 0.00197 0.00273 0.00000 0.00272 2.08604 R17 3.46942 0.00084 0.00315 0.00087 0.00399 3.47341 R18 2.11059 -0.00110 -0.00169 -0.00181 -0.00350 2.10709 R19 3.18156 -0.00205 -0.00556 0.00227 -0.00340 3.17816 R20 2.76735 0.00088 -0.00055 0.00033 -0.00022 2.76713 A1 2.09021 0.00031 0.00128 0.00013 0.00137 2.09159 A2 2.09792 -0.00007 -0.00026 -0.00025 -0.00049 2.09743 A3 2.09503 -0.00023 -0.00102 0.00012 -0.00088 2.09415 A4 2.10335 -0.00052 -0.00285 0.00000 -0.00274 2.10061 A5 2.09120 0.00037 0.00165 -0.00032 0.00126 2.09246 A6 2.08863 0.00016 0.00121 0.00032 0.00145 2.09008 A7 2.09197 0.00046 0.00199 -0.00035 0.00164 2.09360 A8 2.09962 -0.00025 0.00491 0.00027 0.00470 2.10432 A9 2.09103 -0.00021 -0.00708 0.00008 -0.00645 2.08458 A10 2.08179 -0.00027 0.00052 0.00053 0.00089 2.08268 A11 2.12716 -0.00080 -0.01058 -0.00268 -0.01243 2.11473 A12 2.07382 0.00107 0.01006 0.00219 0.01158 2.08540 A13 2.10287 -0.00028 -0.00194 -0.00049 -0.00226 2.10060 A14 2.09106 -0.00002 0.00104 -0.00018 0.00078 2.09185 A15 2.08924 0.00030 0.00090 0.00065 0.00147 2.09071 A16 2.09616 0.00030 0.00090 0.00017 0.00106 2.09722 A17 2.09214 -0.00023 -0.00067 -0.00005 -0.00072 2.09142 A18 2.09489 -0.00007 -0.00023 -0.00012 -0.00034 2.09455 A19 1.95852 0.00015 -0.00093 0.00204 0.00129 1.95981 A20 1.89769 0.00059 -0.00029 0.00202 0.00194 1.89964 A21 1.98326 -0.00029 -0.00200 0.00094 -0.00123 1.98203 A22 1.91348 -0.00006 0.00248 -0.00282 -0.00026 1.91322 A23 1.91101 -0.00042 -0.00371 0.00043 -0.00325 1.90776 A24 1.79194 0.00004 0.00497 -0.00321 0.00160 1.79354 A25 1.95635 -0.00043 0.00318 0.00131 0.00395 1.96030 A26 2.00724 -0.00019 -0.01358 -0.00330 -0.01608 1.99116 A27 1.90671 0.00028 0.00636 0.00050 0.00687 1.91357 A28 1.86906 0.00015 0.00014 0.00269 0.00270 1.87176 A29 1.82312 0.00031 0.00181 -0.00134 0.00051 1.82363 A30 1.89138 -0.00007 0.00355 0.00031 0.00348 1.89486 A31 2.07319 -0.00070 0.00785 0.00245 0.01040 2.08359 A32 1.77423 0.00122 0.00011 0.00163 0.00212 1.77635 A33 1.81644 -0.00151 -0.00529 -0.00010 -0.00539 1.81106 A34 1.90224 0.00009 0.00591 -0.00182 0.00371 1.90595 D1 -0.00585 -0.00009 0.00003 -0.00531 -0.00528 -0.01113 D2 3.13590 -0.00016 -0.00523 0.00722 0.00196 3.13786 D3 -3.14114 -0.00004 -0.00096 -0.00542 -0.00636 3.13568 D4 0.00061 -0.00012 -0.00622 0.00711 0.00087 0.00148 D5 0.00078 0.00016 -0.00001 0.00382 0.00383 0.00461 D6 3.14109 0.00010 0.00119 0.00096 0.00216 -3.13994 D7 3.13609 0.00012 0.00098 0.00393 0.00492 3.14100 D8 -0.00680 0.00006 0.00219 0.00107 0.00324 -0.00355 D9 0.00604 -0.00014 -0.00010 0.00234 0.00220 0.00823 D10 3.11132 -0.00011 -0.00359 0.00234 -0.00131 3.11001 D11 -3.13572 -0.00006 0.00516 -0.01016 -0.00502 -3.14074 D12 -0.03043 -0.00004 0.00167 -0.01017 -0.00853 -0.03896 D13 -0.00116 0.00029 0.00013 0.00208 0.00230 0.00115 D14 -3.11137 0.00032 -0.00020 0.00055 0.00044 -3.11093 D15 -3.10662 0.00027 0.00314 0.00208 0.00554 -3.10108 D16 0.06636 0.00030 0.00281 0.00055 0.00367 0.07003 D17 1.86297 -0.00027 0.02212 0.00568 0.02783 1.89081 D18 -2.30054 0.00016 0.02469 0.00483 0.02968 -2.27086 D19 -0.31694 0.00041 0.02939 0.00269 0.03217 -0.28477 D20 -1.31491 -0.00023 0.01891 0.00567 0.02451 -1.29039 D21 0.80476 0.00020 0.02148 0.00482 0.02636 0.83112 D22 2.78836 0.00045 0.02617 0.00267 0.02885 2.81721 D23 -0.00388 -0.00022 -0.00012 -0.00356 -0.00375 -0.00763 D24 -3.13916 -0.00011 -0.00201 0.00011 -0.00195 -3.14110 D25 3.10729 -0.00029 -0.00015 -0.00216 -0.00235 3.10495 D26 -0.02798 -0.00017 -0.00204 0.00151 -0.00054 -0.02853 D27 -2.72443 0.00023 -0.05427 -0.01753 -0.07169 -2.79612 D28 -0.58408 -0.00007 -0.06220 -0.01542 -0.07734 -0.66143 D29 1.54668 -0.00008 -0.06217 -0.01695 -0.07888 1.46780 D30 0.44841 0.00028 -0.05443 -0.01903 -0.07337 0.37504 D31 2.58876 -0.00002 -0.06237 -0.01691 -0.07903 2.50973 D32 -1.56367 -0.00003 -0.06234 -0.01845 -0.08057 -1.64423 D33 0.00409 0.00000 0.00008 0.00061 0.00069 0.00479 D34 -3.13621 0.00006 -0.00112 0.00348 0.00237 -3.13384 D35 3.13938 -0.00012 0.00198 -0.00305 -0.00111 3.13827 D36 -0.00093 -0.00006 0.00077 -0.00019 0.00057 -0.00036 D37 -1.14698 0.00020 0.02330 0.01044 0.03342 -1.11356 D38 1.00001 0.00072 0.02377 0.01247 0.03611 1.03612 D39 3.03013 0.00024 0.02309 0.01012 0.03309 3.06322 D40 0.24979 0.00046 0.08680 0.02406 0.11135 0.36114 D41 2.22585 0.00049 0.09146 0.02265 0.11434 2.34019 D42 2.43630 -0.00012 0.08137 0.02556 0.10734 2.54364 D43 -1.87083 -0.00008 0.08602 0.02414 0.11033 -1.76050 D44 -1.88922 0.00027 0.08518 0.02546 0.11088 -1.77834 D45 0.08684 0.00031 0.08983 0.02404 0.11387 0.20071 D46 0.59818 -0.00032 -0.07139 -0.02251 -0.09375 0.50442 D47 -1.31272 0.00080 -0.06758 -0.02250 -0.08996 -1.40269 Item Value Threshold Converged? Maximum Force 0.003003 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.280265 0.001800 NO RMS Displacement 0.047478 0.001200 NO Predicted change in Energy=-1.501730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.890836 1.445898 0.061597 2 6 0 -3.698880 2.149509 0.223830 3 6 0 -2.467541 1.474445 0.201697 4 6 0 -2.433427 0.084716 0.005418 5 6 0 -3.642661 -0.617665 -0.169125 6 6 0 -4.860293 0.058391 -0.138137 7 1 0 -0.690915 2.064432 1.319956 8 1 0 -5.843420 1.971121 0.084745 9 1 0 -3.721484 3.228328 0.375616 10 6 0 -1.178641 2.232592 0.335507 11 6 0 -1.149443 -0.661671 0.015707 12 1 0 -3.626189 -1.695761 -0.321537 13 1 0 -5.792140 -0.491289 -0.266489 14 1 0 -1.230992 -1.642929 -0.483333 15 8 0 -0.292870 1.828413 -0.715465 16 16 0 0.246657 0.236540 -0.773316 17 8 0 1.349971 0.067199 0.174420 18 1 0 -0.866207 -0.905672 1.066190 19 1 0 -1.285184 3.322396 0.160525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393609 0.000000 3 C 2.427509 1.404421 0.000000 4 C 2.809774 2.431552 1.403935 0.000000 5 C 2.422698 2.795501 2.428032 1.409274 0.000000 6 C 1.402142 2.419230 2.801064 2.431251 1.393068 7 H 4.427797 3.202591 2.180594 2.946801 4.257207 8 H 1.088031 2.156436 3.414223 3.897803 3.407286 9 H 2.154773 1.089679 2.163036 3.417372 3.885179 10 C 3.804511 2.524080 1.501318 2.509346 3.801317 11 C 4.294412 3.800747 2.516935 1.485198 2.500448 12 H 3.408247 3.884432 3.415618 2.167875 1.088941 13 H 2.161639 3.405284 3.890535 3.418577 2.155391 14 H 4.819986 4.579644 3.422914 2.160900 2.639326 15 O 4.678828 3.547715 2.386561 2.853442 4.183645 16 S 5.343544 4.496778 3.138460 2.795054 4.027593 17 O 6.392278 5.461626 4.068720 3.787211 5.051083 18 H 4.768304 4.250616 2.996093 2.135951 3.052483 19 H 4.065926 2.684325 2.194217 3.438763 4.603308 6 7 8 9 10 6 C 0.000000 7 H 4.851181 0.000000 8 H 2.162118 5.299317 0.000000 9 H 3.407246 3.380943 2.483503 0.000000 10 C 4.301866 1.111437 4.678826 2.731144 0.000000 11 C 3.783195 3.056624 5.382358 4.677287 2.912023 12 H 2.152603 5.044739 4.304324 4.974108 4.674843 13 H 1.089477 5.922079 2.487862 4.305283 5.391317 14 H 4.023118 4.157892 5.887153 5.538004 3.961427 15 O 4.932305 2.087362 5.609751 3.860779 1.432652 16 S 5.149381 2.932919 6.390154 5.100684 2.691688 17 O 6.218131 3.076753 7.441629 5.979370 3.332980 18 H 4.281652 2.986075 5.831965 5.071435 3.237316 19 H 4.850189 1.811052 4.754913 2.447584 1.108893 11 12 13 14 15 11 C 0.000000 12 H 2.705060 0.000000 13 H 4.654385 2.478937 0.000000 14 H 1.103884 2.401237 4.709286 0.000000 15 O 2.732918 4.866826 5.985362 3.603356 0.000000 16 S 1.838052 4.351647 6.103579 2.408307 1.681812 17 O 2.608354 5.302468 7.177469 3.165209 2.567625 18 H 1.115022 3.188656 5.119821 1.754319 3.313341 19 H 3.989008 5.558290 5.919390 5.007190 1.996004 16 17 18 19 16 S 0.000000 17 O 1.464303 0.000000 18 H 2.434522 2.579375 0.000000 19 H 3.569468 4.188144 4.344230 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.170265 0.463605 -0.077322 2 6 0 -2.059175 1.286775 0.095927 3 6 0 -0.775268 0.730262 0.215397 4 6 0 -0.605858 -0.661901 0.150456 5 6 0 -1.733330 -1.486522 -0.036252 6 6 0 -3.004346 -0.926985 -0.146131 7 1 0 0.857317 1.577371 1.386747 8 1 0 -4.164214 0.897608 -0.164032 9 1 0 -2.186790 2.367796 0.146012 10 6 0 0.429441 1.614143 0.361631 11 6 0 0.734228 -1.281462 0.312098 12 1 0 -1.611825 -2.567453 -0.087420 13 1 0 -3.872898 -1.570268 -0.283121 14 1 0 0.775025 -2.305237 -0.098730 15 8 0 1.420966 1.205765 -0.588420 16 16 0 2.100131 -0.327828 -0.464643 17 8 0 3.142384 -0.311432 0.563766 18 1 0 0.960764 -1.406895 1.396636 19 1 0 0.241163 2.670180 0.080596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258756 0.6877181 0.5664882 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0641214269 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000713 -0.001023 -0.001412 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.788788107681E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042392 -0.001079363 -0.000244766 2 6 0.001432274 -0.000006686 0.000941661 3 6 -0.001774621 0.002289923 -0.000146642 4 6 -0.000716265 -0.003557126 -0.000883293 5 6 0.001214338 0.000231930 -0.000036596 6 6 -0.000423669 0.000888862 0.000200349 7 1 -0.000802101 0.000803458 -0.001645247 8 1 -0.000148382 0.000051772 0.000062039 9 1 0.000044869 -0.000020013 -0.000333739 10 6 0.001492279 -0.000862721 0.001230978 11 6 -0.000046802 0.000608620 0.002646820 12 1 0.000064301 0.000329006 -0.000022491 13 1 0.000131662 0.000100221 -0.000097435 14 1 -0.000226366 -0.000836875 -0.000774944 15 8 0.000575462 -0.000550623 -0.000238855 16 16 -0.000612858 0.002056858 -0.001114705 17 8 0.000080694 -0.000526834 0.000660921 18 1 -0.000124195 0.000393387 -0.000534189 19 1 -0.000118229 -0.000313798 0.000330136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003557126 RMS 0.000977897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001930811 RMS 0.000454000 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 DE= -1.96D-04 DEPred=-1.50D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 4.5113D+00 1.1082D+00 Trust test= 1.31D+00 RLast= 3.69D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00066 0.00576 0.01222 0.01593 0.01999 Eigenvalues --- 0.02145 0.02152 0.02272 0.02676 0.02757 Eigenvalues --- 0.03193 0.04731 0.05298 0.07041 0.07410 Eigenvalues --- 0.08074 0.10226 0.10927 0.11460 0.11813 Eigenvalues --- 0.13280 0.15976 0.16012 0.16108 0.16265 Eigenvalues --- 0.17625 0.19862 0.21942 0.22197 0.23036 Eigenvalues --- 0.23541 0.25368 0.26228 0.28305 0.30225 Eigenvalues --- 0.32223 0.33587 0.33686 0.33752 0.33878 Eigenvalues --- 0.36589 0.37664 0.41174 0.42603 0.47149 Eigenvalues --- 0.48957 0.49742 0.53406 0.56104 0.66406 Eigenvalues --- 0.75799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.83010905D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45852 0.66412 -4.39497 3.37767 -0.10532 Iteration 1 RMS(Cart)= 0.01149102 RMS(Int)= 0.00077738 Iteration 2 RMS(Cart)= 0.00012025 RMS(Int)= 0.00077140 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00077140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63354 0.00040 0.00206 0.00115 0.00300 2.63654 R2 2.64967 -0.00060 -0.00304 -0.00025 -0.00363 2.64604 R3 2.05608 0.00016 0.00068 0.00015 0.00083 2.05691 R4 2.65397 -0.00133 -0.00483 -0.00067 -0.00537 2.64860 R5 2.05919 -0.00007 -0.00047 0.00017 -0.00030 2.05890 R6 2.65305 0.00183 0.00467 0.00168 0.00665 2.65970 R7 2.83708 0.00039 0.00363 -0.00072 0.00241 2.83949 R8 2.66314 -0.00132 -0.00496 -0.00051 -0.00527 2.65787 R9 2.80662 -0.00062 -0.00247 0.00060 -0.00144 2.80518 R10 2.63252 0.00044 0.00234 0.00084 0.00305 2.63557 R11 2.05780 -0.00032 -0.00132 0.00012 -0.00121 2.05659 R12 2.05881 -0.00015 -0.00059 0.00015 -0.00044 2.05838 R13 2.10031 -0.00193 -0.00805 -0.00037 -0.00843 2.09189 R14 2.70732 -0.00005 -0.00155 0.00133 -0.00062 2.70670 R15 2.09550 -0.00035 -0.00163 0.00126 -0.00037 2.09513 R16 2.08604 0.00111 0.00549 -0.00058 0.00492 2.09095 R17 3.47341 0.00063 0.00366 0.00085 0.00500 3.47842 R18 2.10709 -0.00062 -0.00493 0.00048 -0.00445 2.10264 R19 3.17816 -0.00109 -0.00756 0.00157 -0.00610 3.17207 R20 2.76713 0.00055 0.00165 -0.00038 0.00127 2.76840 A1 2.09159 0.00017 0.00100 -0.00001 0.00085 2.09244 A2 2.09743 -0.00007 -0.00080 -0.00013 -0.00086 2.09657 A3 2.09415 -0.00010 -0.00021 0.00015 0.00001 2.09416 A4 2.10061 -0.00030 -0.00238 0.00015 -0.00188 2.09874 A5 2.09246 0.00018 0.00021 -0.00020 -0.00016 2.09231 A6 2.09008 0.00012 0.00216 0.00006 0.00206 2.09214 A7 2.09360 0.00023 0.00200 -0.00021 0.00171 2.09531 A8 2.10432 -0.00013 -0.00074 0.00093 -0.00125 2.10307 A9 2.08458 -0.00009 -0.00127 -0.00071 -0.00037 2.08421 A10 2.08268 -0.00017 -0.00049 0.00004 -0.00096 2.08172 A11 2.11473 -0.00057 -0.00698 -0.00120 -0.00571 2.10901 A12 2.08540 0.00074 0.00745 0.00120 0.00669 2.09209 A13 2.10060 -0.00012 -0.00109 0.00006 -0.00055 2.10006 A14 2.09185 0.00000 0.00067 0.00001 0.00044 2.09229 A15 2.09071 0.00013 0.00041 -0.00007 0.00011 2.09081 A16 2.09722 0.00019 0.00086 -0.00001 0.00078 2.09800 A17 2.09142 -0.00010 -0.00005 0.00025 0.00024 2.09165 A18 2.09455 -0.00009 -0.00081 -0.00024 -0.00101 2.09354 A19 1.95981 0.00016 0.00236 0.00090 0.00354 1.96335 A20 1.89964 0.00036 0.00470 -0.00103 0.00452 1.90415 A21 1.98203 -0.00025 -0.00406 -0.00026 -0.00495 1.97708 A22 1.91322 -0.00001 0.00078 0.00050 0.00116 1.91438 A23 1.90776 -0.00025 -0.00612 0.00038 -0.00568 1.90208 A24 1.79354 0.00000 0.00246 -0.00061 0.00146 1.79500 A25 1.96030 -0.00025 -0.00168 0.00105 -0.00203 1.95826 A26 1.99116 -0.00008 -0.00811 -0.00140 -0.00609 1.98507 A27 1.91357 0.00016 0.00469 0.00015 0.00419 1.91777 A28 1.87176 0.00006 -0.00072 0.00090 -0.00115 1.87061 A29 1.82363 0.00020 0.00535 -0.00021 0.00549 1.82913 A30 1.89486 -0.00006 0.00183 -0.00042 0.00052 1.89538 A31 2.08359 -0.00052 0.00179 -0.00177 0.00188 2.08547 A32 1.77635 0.00072 0.00018 -0.00006 0.00411 1.78046 A33 1.81106 -0.00101 -0.00734 -0.00017 -0.00806 1.80299 A34 1.90595 0.00012 0.00553 -0.00030 0.00413 1.91008 D1 -0.01113 0.00003 -0.00269 0.00264 0.00000 -0.01113 D2 3.13786 -0.00023 -0.01032 0.00087 -0.00941 3.12845 D3 3.13568 0.00009 -0.00073 0.00013 -0.00059 3.13509 D4 0.00148 -0.00017 -0.00836 -0.00165 -0.00999 -0.00851 D5 0.00461 0.00008 0.00383 -0.00011 0.00371 0.00833 D6 -3.13994 0.00009 0.00549 -0.00046 0.00500 -3.13494 D7 3.14100 0.00001 0.00186 0.00240 0.00429 -3.13789 D8 -0.00355 0.00002 0.00353 0.00205 0.00558 0.00203 D9 0.00823 -0.00019 -0.00254 -0.00396 -0.00652 0.00171 D10 3.11001 -0.00015 -0.00002 -0.00390 -0.00377 3.10624 D11 -3.14074 0.00008 0.00510 -0.00218 0.00287 -3.13787 D12 -0.03896 0.00011 0.00762 -0.00212 0.00562 -0.03334 D13 0.00115 0.00024 0.00655 0.00271 0.00927 0.01042 D14 -3.11093 0.00026 0.00719 0.00112 0.00845 -3.10248 D15 -3.10108 0.00020 0.00378 0.00261 0.00657 -3.09451 D16 0.07003 0.00023 0.00441 0.00102 0.00575 0.07578 D17 1.89081 -0.00022 -0.01169 0.00324 -0.00860 1.88221 D18 -2.27086 0.00012 -0.00575 0.00375 -0.00165 -2.27252 D19 -0.28477 0.00020 -0.00213 0.00221 0.00015 -0.28462 D20 -1.29039 -0.00017 -0.00898 0.00332 -0.00582 -1.29622 D21 0.83112 0.00017 -0.00304 0.00382 0.00113 0.83225 D22 2.81721 0.00024 0.00058 0.00228 0.00293 2.82014 D23 -0.00763 -0.00013 -0.00547 -0.00019 -0.00561 -0.01324 D24 -3.14110 -0.00010 -0.00470 -0.00177 -0.00643 3.13565 D25 3.10495 -0.00018 -0.00629 0.00133 -0.00501 3.09994 D26 -0.02853 -0.00015 -0.00552 -0.00025 -0.00583 -0.03436 D27 -2.79612 0.00015 -0.00638 -0.00628 -0.01309 -2.80921 D28 -0.66143 -0.00004 -0.01518 -0.00532 -0.02084 -0.68226 D29 1.46780 -0.00005 -0.01488 -0.00674 -0.02130 1.44650 D30 0.37504 0.00019 -0.00562 -0.00785 -0.01379 0.36125 D31 2.50973 0.00000 -0.01442 -0.00690 -0.02153 2.48820 D32 -1.64423 -0.00001 -0.01412 -0.00831 -0.02199 -1.66623 D33 0.00479 -0.00002 0.00029 -0.00112 -0.00086 0.00393 D34 -3.13384 -0.00003 -0.00137 -0.00077 -0.00216 -3.13599 D35 3.13827 -0.00005 -0.00047 0.00046 -0.00003 3.13823 D36 -0.00036 -0.00007 -0.00214 0.00081 -0.00133 -0.00169 D37 -1.11356 -0.00001 0.02040 -0.00298 0.01635 -1.09721 D38 1.03612 0.00041 0.02701 -0.00221 0.02446 1.06057 D39 3.06322 0.00012 0.02160 -0.00187 0.01919 3.08241 D40 0.36114 0.00027 0.02593 0.00475 0.03130 0.39244 D41 2.34019 0.00032 0.02954 0.00434 0.03452 2.37471 D42 2.54364 -0.00007 0.01735 0.00582 0.02363 2.56727 D43 -1.76050 -0.00002 0.02095 0.00542 0.02685 -1.73365 D44 -1.77834 0.00016 0.02403 0.00583 0.02966 -1.74867 D45 0.20071 0.00021 0.02763 0.00542 0.03289 0.23360 D46 0.50442 -0.00008 -0.02893 -0.00129 -0.02967 0.47475 D47 -1.40269 0.00068 -0.02274 -0.00097 -0.02393 -1.42662 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.058608 0.001800 NO RMS Displacement 0.011514 0.001200 NO Predicted change in Energy=-7.905071D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.890177 1.444614 0.061604 2 6 0 -3.697257 2.148526 0.229013 3 6 0 -2.469449 1.473015 0.204563 4 6 0 -2.435330 0.079690 0.008599 5 6 0 -3.642322 -0.618925 -0.173892 6 6 0 -4.860237 0.060030 -0.144930 7 1 0 -0.694134 2.071049 1.320999 8 1 0 -5.842904 1.970385 0.086992 9 1 0 -3.720023 3.227649 0.377445 10 6 0 -1.179147 2.231210 0.338903 11 6 0 -1.148642 -0.660298 0.028841 12 1 0 -3.627038 -1.695607 -0.331764 13 1 0 -5.791663 -0.487859 -0.281751 14 1 0 -1.227760 -1.649913 -0.459740 15 8 0 -0.289171 1.831262 -0.709684 16 16 0 0.236012 0.238738 -0.785188 17 8 0 1.353127 0.049210 0.143406 18 1 0 -0.857472 -0.884290 1.079118 19 1 0 -1.290909 3.320509 0.165271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395197 0.000000 3 C 2.425111 1.401579 0.000000 4 C 2.809288 2.433336 1.407453 0.000000 5 C 2.422972 2.797165 2.427977 1.406483 0.000000 6 C 1.400223 2.419540 2.799025 2.429842 1.394681 7 H 4.425525 3.196432 2.180784 2.952909 4.261745 8 H 1.088471 2.157709 3.411949 3.897748 3.408101 9 H 2.155976 1.089522 2.161611 3.419961 3.886662 10 C 3.803600 2.521863 1.502594 2.513193 3.801771 11 C 4.293112 3.798026 2.515241 1.484439 2.502250 12 H 3.407528 3.885455 3.415820 2.165108 1.088302 13 H 2.159866 3.405575 3.888269 3.416341 2.156033 14 H 4.822986 4.582678 3.425752 2.160808 2.640976 15 O 4.681201 3.549206 2.391193 2.861806 4.187375 16 S 5.333761 4.488486 3.134098 2.791320 4.018799 17 O 6.397865 5.469994 4.079589 3.790977 5.049909 18 H 4.766743 4.240876 2.986672 2.136564 3.065264 19 H 4.060106 2.677334 2.191742 3.440517 4.600360 6 7 8 9 10 6 C 0.000000 7 H 4.852789 0.000000 8 H 2.160759 5.295540 0.000000 9 H 3.406872 3.374022 2.484291 0.000000 10 C 4.300994 1.106979 4.677833 2.729548 0.000000 11 C 3.784840 3.055570 5.381448 4.674362 2.908245 12 H 2.153590 5.051855 4.304058 4.974945 4.675667 13 H 1.089246 5.924662 2.486275 4.304792 5.390163 14 H 4.027146 4.159489 5.891098 5.541017 3.962741 15 O 4.934659 2.084507 5.612308 3.860375 1.432324 16 S 5.139419 2.942543 6.380637 5.092693 2.690019 17 O 6.220060 3.108993 7.448286 5.991169 3.348396 18 H 4.290940 2.969716 5.829925 5.059110 3.218344 19 H 4.844281 1.803607 4.748644 2.440130 1.108698 11 12 13 14 15 11 C 0.000000 12 H 2.710046 0.000000 13 H 4.656592 2.479266 0.000000 14 H 1.106485 2.403123 4.712883 0.000000 15 O 2.737148 4.870624 5.986557 3.614139 0.000000 16 S 1.840700 4.344012 6.092148 2.411545 1.678586 17 O 2.602954 5.298321 7.177550 3.148297 2.569166 18 H 1.112670 3.212370 5.133748 1.758231 3.301061 19 H 3.985685 5.555714 5.912722 5.009963 1.996719 16 17 18 19 16 S 0.000000 17 O 1.464975 0.000000 18 H 2.435680 2.575601 0.000000 19 H 3.568218 4.206281 4.324734 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168980 0.459704 -0.081701 2 6 0 -2.058813 1.285528 0.097520 3 6 0 -0.777719 0.729976 0.218274 4 6 0 -0.606018 -0.665619 0.156987 5 6 0 -1.729503 -1.488845 -0.038648 6 6 0 -3.001414 -0.928545 -0.154588 7 1 0 0.849368 1.589177 1.388821 8 1 0 -4.163678 0.892941 -0.169180 9 1 0 -2.187911 2.366463 0.141910 10 6 0 0.426849 1.615968 0.366000 11 6 0 0.735922 -1.275609 0.332111 12 1 0 -1.607348 -2.568896 -0.093142 13 1 0 -3.867922 -1.572171 -0.300753 14 1 0 0.781327 -2.307245 -0.065350 15 8 0 1.424558 1.211917 -0.578919 16 16 0 2.092628 -0.324083 -0.469215 17 8 0 3.149593 -0.324732 0.545169 18 1 0 0.966449 -1.378107 1.415802 19 1 0 0.232522 2.670340 0.083606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4233978 0.6883067 0.5667149 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0548499660 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000350 -0.000142 -0.000241 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789548553137E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290191 -0.000321231 0.000041733 2 6 0.000240023 0.000069208 0.000040253 3 6 0.000262313 0.000399816 0.000004725 4 6 0.000087570 -0.000557753 -0.000239123 5 6 0.000435062 0.000076007 -0.000099970 6 6 -0.000254270 0.000293523 0.000075884 7 1 0.000052844 -0.000026157 0.000103567 8 1 0.000047009 0.000054709 0.000000350 9 1 -0.000064609 0.000010967 -0.000011890 10 6 -0.000076573 -0.000337090 0.000151633 11 6 -0.000491839 0.000280026 0.000013437 12 1 -0.000074405 -0.000051750 0.000001261 13 1 0.000027578 -0.000062875 -0.000033761 14 1 0.000123502 0.000129867 0.000120279 15 8 -0.000317303 0.000038030 -0.000204940 16 16 0.000194265 0.000041619 -0.000107079 17 8 0.000018615 -0.000127119 0.000080399 18 1 0.000037132 0.000046000 0.000118112 19 1 0.000043277 0.000044204 -0.000054870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557753 RMS 0.000187747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403437 RMS 0.000092502 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -7.60D-05 DEPred=-7.91D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 4.5113D+00 3.2678D-01 Trust test= 9.62D-01 RLast= 1.09D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00070 0.00660 0.01216 0.01567 0.02007 Eigenvalues --- 0.02137 0.02152 0.02261 0.02644 0.02776 Eigenvalues --- 0.03149 0.04698 0.05397 0.06925 0.07337 Eigenvalues --- 0.08074 0.10263 0.10922 0.11438 0.11708 Eigenvalues --- 0.13176 0.15988 0.16019 0.16113 0.16280 Eigenvalues --- 0.17275 0.19952 0.21953 0.22141 0.23082 Eigenvalues --- 0.23707 0.25480 0.26173 0.28035 0.30636 Eigenvalues --- 0.32214 0.33588 0.33685 0.33752 0.33913 Eigenvalues --- 0.36723 0.37672 0.41178 0.42563 0.47246 Eigenvalues --- 0.48969 0.49732 0.53403 0.56272 0.66456 Eigenvalues --- 0.75742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.81456157D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.33113 1.01725 0.67340 -3.51973 2.49795 Iteration 1 RMS(Cart)= 0.00996268 RMS(Int)= 0.00041624 Iteration 2 RMS(Cart)= 0.00007486 RMS(Int)= 0.00041220 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63654 0.00026 -0.00051 0.00103 0.00041 2.63695 R2 2.64604 -0.00015 0.00037 -0.00034 -0.00016 2.64588 R3 2.05691 -0.00001 -0.00004 0.00007 0.00004 2.05695 R4 2.64860 0.00004 -0.00001 -0.00063 -0.00057 2.64803 R5 2.05890 0.00001 -0.00020 0.00017 -0.00004 2.05886 R6 2.65970 0.00014 -0.00122 0.00141 0.00035 2.66005 R7 2.83949 -0.00023 0.00124 -0.00079 0.00016 2.83965 R8 2.65787 -0.00016 -0.00012 -0.00065 -0.00066 2.65721 R9 2.80518 -0.00040 -0.00119 0.00026 -0.00068 2.80450 R10 2.63557 0.00024 -0.00033 0.00078 0.00037 2.63594 R11 2.05659 0.00005 -0.00017 0.00011 -0.00006 2.05653 R12 2.05838 0.00001 -0.00011 0.00011 0.00000 2.05837 R13 2.09189 0.00012 -0.00001 -0.00038 -0.00039 2.09150 R14 2.70670 -0.00001 -0.00075 0.00124 0.00034 2.70704 R15 2.09513 0.00005 -0.00104 0.00089 -0.00015 2.09498 R16 2.09095 -0.00018 0.00060 -0.00068 -0.00008 2.09087 R17 3.47842 0.00001 -0.00042 0.00098 0.00079 3.47921 R18 2.10264 0.00011 -0.00066 0.00042 -0.00024 2.10240 R19 3.17207 0.00001 -0.00126 0.00138 0.00006 3.17213 R20 2.76840 0.00008 0.00014 -0.00020 -0.00006 2.76834 A1 2.09244 -0.00003 0.00032 -0.00004 0.00020 2.09264 A2 2.09657 -0.00006 -0.00001 -0.00024 -0.00022 2.09636 A3 2.09416 0.00008 -0.00031 0.00029 0.00001 2.09417 A4 2.09874 0.00003 -0.00081 0.00012 -0.00050 2.09824 A5 2.09231 -0.00008 0.00056 -0.00035 0.00013 2.09243 A6 2.09214 0.00005 0.00023 0.00023 0.00037 2.09251 A7 2.09531 -0.00007 0.00050 -0.00023 0.00024 2.09555 A8 2.10307 0.00010 0.00158 0.00132 0.00211 2.10519 A9 2.08421 -0.00003 -0.00218 -0.00110 -0.00239 2.08183 A10 2.08172 0.00004 0.00053 0.00010 0.00035 2.08207 A11 2.10901 -0.00013 -0.00297 -0.00150 -0.00308 2.10594 A12 2.09209 0.00010 0.00241 0.00142 0.00272 2.09482 A13 2.10006 0.00004 -0.00079 0.00002 -0.00050 2.09956 A14 2.09229 0.00006 0.00033 0.00016 0.00036 2.09265 A15 2.09081 -0.00010 0.00044 -0.00017 0.00014 2.09095 A16 2.09800 -0.00002 0.00021 0.00001 0.00018 2.09818 A17 2.09165 0.00008 -0.00032 0.00033 0.00003 2.09169 A18 2.09354 -0.00007 0.00011 -0.00035 -0.00022 2.09332 A19 1.96335 0.00005 -0.00089 0.00114 0.00043 1.96378 A20 1.90415 0.00005 -0.00028 -0.00183 -0.00167 1.90248 A21 1.97708 -0.00004 0.00073 0.00013 0.00051 1.97759 A22 1.91438 0.00001 -0.00009 0.00056 0.00043 1.91481 A23 1.90208 0.00001 -0.00059 0.00031 -0.00025 1.90183 A24 1.79500 -0.00009 0.00123 -0.00046 0.00056 1.79556 A25 1.95826 0.00001 0.00113 0.00125 0.00153 1.95979 A26 1.98507 0.00018 -0.00398 -0.00134 -0.00351 1.98156 A27 1.91777 -0.00004 0.00135 -0.00003 0.00106 1.91882 A28 1.87061 -0.00016 0.00062 0.00074 0.00071 1.87132 A29 1.82913 0.00002 -0.00020 -0.00032 -0.00035 1.82877 A30 1.89538 -0.00002 0.00158 -0.00024 0.00080 1.89618 A31 2.08547 -0.00009 0.00119 -0.00210 -0.00001 2.08546 A32 1.78046 -0.00014 -0.00277 -0.00081 -0.00160 1.77886 A33 1.80299 -0.00007 -0.00020 -0.00042 -0.00088 1.80211 A34 1.91008 0.00008 0.00143 0.00013 0.00090 1.91098 D1 -0.01113 -0.00003 -0.00187 0.00055 -0.00130 -0.01243 D2 3.12845 -0.00002 -0.00171 0.00169 -0.00001 3.12844 D3 3.13509 0.00000 0.00016 -0.00110 -0.00092 3.13417 D4 -0.00851 0.00001 0.00032 0.00004 0.00037 -0.00814 D5 0.00833 0.00002 -0.00003 0.00065 0.00062 0.00895 D6 -3.13494 0.00002 0.00051 0.00010 0.00060 -3.13433 D7 -3.13789 0.00000 -0.00206 0.00229 0.00024 -3.13765 D8 0.00203 0.00000 -0.00151 0.00174 0.00022 0.00226 D9 0.00171 0.00000 0.00291 -0.00198 0.00090 0.00261 D10 3.10624 0.00003 0.00184 -0.00204 -0.00016 3.10607 D11 -3.13787 -0.00001 0.00276 -0.00312 -0.00038 -3.13826 D12 -0.03334 0.00002 0.00169 -0.00318 -0.00145 -0.03479 D13 0.01042 0.00003 -0.00205 0.00219 0.00017 0.01059 D14 -3.10248 0.00008 -0.00115 0.00126 0.00019 -3.10229 D15 -3.09451 0.00000 -0.00126 0.00220 0.00113 -3.09338 D16 0.07578 0.00005 -0.00036 0.00127 0.00115 0.07693 D17 1.88221 -0.00002 0.00475 0.00480 0.00948 1.89169 D18 -2.27252 0.00005 0.00395 0.00499 0.00915 -2.26337 D19 -0.28462 -0.00005 0.00566 0.00336 0.00908 -0.27555 D20 -1.29622 0.00001 0.00382 0.00475 0.00848 -1.28774 D21 0.83225 0.00008 0.00303 0.00494 0.00814 0.84039 D22 2.82014 -0.00002 0.00474 0.00332 0.00807 2.82821 D23 -0.01324 -0.00004 0.00015 -0.00100 -0.00085 -0.01409 D24 3.13565 0.00001 0.00108 -0.00121 -0.00013 3.13552 D25 3.09994 -0.00009 -0.00080 -0.00013 -0.00097 3.09898 D26 -0.03436 -0.00005 0.00013 -0.00034 -0.00024 -0.03460 D27 -2.80921 -0.00006 -0.00847 -0.00719 -0.01581 -2.82502 D28 -0.68226 -0.00013 -0.01005 -0.00625 -0.01634 -0.69860 D29 1.44650 -0.00007 -0.00968 -0.00753 -0.01697 1.42953 D30 0.36125 -0.00001 -0.00754 -0.00810 -0.01575 0.34550 D31 2.48820 -0.00008 -0.00912 -0.00716 -0.01628 2.47191 D32 -1.66623 -0.00001 -0.00875 -0.00844 -0.01691 -1.68314 D33 0.00393 0.00001 0.00089 -0.00042 0.00046 0.00439 D34 -3.13599 0.00001 0.00034 0.00013 0.00048 -3.13552 D35 3.13823 -0.00003 -0.00004 -0.00021 -0.00026 3.13797 D36 -0.00169 -0.00003 -0.00058 0.00034 -0.00025 -0.00193 D37 -1.09721 -0.00016 0.00607 -0.00537 0.00010 -1.09711 D38 1.06057 -0.00006 0.00480 -0.00479 -0.00019 1.06039 D39 3.08241 -0.00009 0.00472 -0.00443 -0.00001 3.08240 D40 0.39244 0.00006 0.01511 0.00477 0.02036 0.41280 D41 2.37471 0.00007 0.01561 0.00449 0.02048 2.39519 D42 2.56727 0.00008 0.01407 0.00603 0.02047 2.58774 D43 -1.73365 0.00009 0.01457 0.00574 0.02059 -1.71305 D44 -1.74867 0.00001 0.01488 0.00591 0.02080 -1.72787 D45 0.23360 0.00002 0.01538 0.00562 0.02092 0.25452 D46 0.47475 0.00008 -0.01391 0.00037 -0.01323 0.46152 D47 -1.42662 0.00019 -0.01295 0.00115 -0.01185 -1.43848 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.054885 0.001800 NO RMS Displacement 0.009981 0.001200 NO Predicted change in Energy=-8.922729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.890781 1.444752 0.057394 2 6 0 -3.698206 2.148899 0.228051 3 6 0 -2.470909 1.472952 0.207597 4 6 0 -2.436445 0.079482 0.011377 5 6 0 -3.642406 -0.619017 -0.175634 6 6 0 -4.860379 0.060369 -0.149838 7 1 0 -0.691875 2.059876 1.324443 8 1 0 -5.843547 1.970599 0.080495 9 1 0 -3.721386 3.227921 0.377019 10 6 0 -1.178956 2.227965 0.344929 11 6 0 -1.148122 -0.656767 0.036873 12 1 0 -3.626838 -1.695613 -0.333835 13 1 0 -5.791435 -0.487372 -0.289718 14 1 0 -1.224932 -1.653455 -0.437390 15 8 0 -0.293273 1.832570 -0.709251 16 16 0 0.227234 0.239112 -0.797101 17 8 0 1.357214 0.043059 0.114363 18 1 0 -0.850866 -0.865010 1.088551 19 1 0 -1.288588 3.318671 0.179480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395415 0.000000 3 C 2.424693 1.401278 0.000000 4 C 2.808887 2.433408 1.407640 0.000000 5 C 2.423197 2.797755 2.428087 1.406135 0.000000 6 C 1.400137 2.419794 2.798699 2.429365 1.394880 7 H 4.428838 3.201254 2.181006 2.947818 4.258208 8 H 1.088490 2.157788 3.411523 3.897364 3.408332 9 H 2.156232 1.089503 2.161553 3.420152 3.887235 10 C 3.804438 2.523199 1.502680 2.511676 3.800642 11 C 4.292353 3.796213 2.512890 1.484078 2.503605 12 H 3.407712 3.886011 3.416010 2.164987 1.088269 13 H 2.159806 3.405820 3.887940 3.415837 2.156077 14 H 4.825158 4.584516 3.426790 2.161533 2.642491 15 O 4.677096 3.545725 2.389986 2.861085 4.184701 16 S 5.327083 4.484117 3.132372 2.788244 4.012073 17 O 6.403549 5.477660 4.087520 3.795232 5.051599 18 H 4.766466 4.234555 2.977699 2.136920 3.074309 19 H 4.062299 2.678989 2.192111 3.440666 4.601299 6 7 8 9 10 6 C 0.000000 7 H 4.852624 0.000000 8 H 2.160705 5.300481 0.000000 9 H 3.407090 3.382288 2.484422 0.000000 10 C 4.300714 1.106775 4.679163 2.732195 0.000000 11 C 3.785498 3.040748 5.380703 4.672064 2.901297 12 H 2.153823 5.046542 4.304251 4.975483 4.674111 13 H 1.089243 5.924483 2.486240 4.305001 5.389878 14 H 4.029436 4.144518 5.893520 5.542867 3.959742 15 O 4.930730 2.084817 5.607877 3.857324 1.432504 16 S 5.131735 2.942940 6.373586 5.089512 2.690193 17 O 6.223228 3.119393 7.454362 6.000376 3.355464 18 H 4.297224 2.938688 5.829555 5.049579 3.197986 19 H 4.845892 1.803211 4.751289 2.442491 1.108617 11 12 13 14 15 11 C 0.000000 12 H 2.713053 0.000000 13 H 4.657865 2.479370 0.000000 14 H 1.106441 2.404507 4.715348 0.000000 15 O 2.735739 4.868436 5.982301 3.618600 0.000000 16 S 1.841119 4.337240 6.083551 2.412466 1.678616 17 O 2.602398 5.297607 7.179681 3.138482 2.569980 18 H 1.112543 3.227863 5.143098 1.757858 3.289368 19 H 3.980474 5.556433 5.914536 5.010650 1.997246 16 17 18 19 16 S 0.000000 17 O 1.464943 0.000000 18 H 2.436611 2.578614 0.000000 19 H 3.568628 4.211192 4.303626 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168161 0.457108 -0.088805 2 6 0 -2.059717 1.284740 0.094389 3 6 0 -0.779115 0.730450 0.222452 4 6 0 -0.605628 -0.665214 0.163513 5 6 0 -1.726614 -1.489987 -0.037375 6 6 0 -2.998673 -0.930917 -0.159828 7 1 0 0.849589 1.582417 1.396447 8 1 0 -4.162960 0.889147 -0.181155 9 1 0 -2.190344 2.365532 0.137315 10 6 0 0.426040 1.615068 0.374444 11 6 0 0.737427 -1.269342 0.347143 12 1 0 -1.603054 -2.569927 -0.090220 13 1 0 -3.863715 -1.575673 -0.309640 14 1 0 0.786372 -2.307085 -0.033522 15 8 0 1.421684 1.214038 -0.574205 16 16 0 2.087355 -0.323637 -0.473256 17 8 0 3.157055 -0.328441 0.527632 18 1 0 0.970513 -1.353570 1.431730 19 1 0 0.232637 2.671133 0.098126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4242833 0.6886111 0.5670671 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0790740297 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 -0.000216 -0.000274 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789624308627E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260985 -0.000285902 -0.000017978 2 6 0.000166857 0.000048965 0.000160326 3 6 0.000325278 0.000461301 0.000026121 4 6 0.000051425 -0.000507029 -0.000167015 5 6 0.000363422 0.000046029 -0.000046120 6 6 -0.000231013 0.000285061 0.000063641 7 1 0.000081590 -0.000037899 0.000148691 8 1 0.000052370 0.000049326 -0.000002625 9 1 -0.000059914 0.000012202 -0.000045716 10 6 -0.000202255 -0.000239112 0.000041656 11 6 -0.000442357 0.000084281 -0.000162109 12 1 -0.000069666 -0.000055593 -0.000014287 13 1 0.000021733 -0.000061758 -0.000031529 14 1 0.000101147 0.000155496 0.000131005 15 8 -0.000258914 0.000170359 -0.000138038 16 16 0.000241835 -0.000133679 0.000017857 17 8 0.000026810 -0.000063819 0.000023217 18 1 0.000051767 0.000028722 0.000107141 19 1 0.000040870 0.000043047 -0.000094238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507029 RMS 0.000175100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266314 RMS 0.000080826 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -7.58D-06 DEPred=-8.92D-06 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 7.07D-02 DXNew= 4.5113D+00 2.1202D-01 Trust test= 8.49D-01 RLast= 7.07D-02 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00104 0.00703 0.01219 0.01609 0.01995 Eigenvalues --- 0.02139 0.02153 0.02257 0.02592 0.02782 Eigenvalues --- 0.03077 0.04696 0.05416 0.06974 0.07330 Eigenvalues --- 0.08064 0.10276 0.10902 0.11435 0.11682 Eigenvalues --- 0.13125 0.15987 0.16021 0.16115 0.16288 Eigenvalues --- 0.17291 0.19941 0.21952 0.22081 0.23032 Eigenvalues --- 0.23508 0.25395 0.26119 0.27803 0.30433 Eigenvalues --- 0.32195 0.33589 0.33684 0.33751 0.33905 Eigenvalues --- 0.36700 0.37699 0.41174 0.42695 0.47214 Eigenvalues --- 0.48984 0.50151 0.53401 0.56171 0.66411 Eigenvalues --- 0.75719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.38278401D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06894 -0.99470 -0.30303 0.17100 0.05779 Iteration 1 RMS(Cart)= 0.00318009 RMS(Int)= 0.00022797 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00022781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 0.00023 0.00046 0.00020 0.00062 2.63757 R2 2.64588 -0.00014 -0.00027 -0.00038 -0.00073 2.64514 R3 2.05695 -0.00002 -0.00001 -0.00007 -0.00007 2.05687 R4 2.64803 0.00007 -0.00031 -0.00006 -0.00033 2.64770 R5 2.05886 0.00001 0.00006 -0.00008 -0.00003 2.05884 R6 2.66005 0.00025 0.00036 0.00040 0.00082 2.66088 R7 2.83965 -0.00024 -0.00019 -0.00003 -0.00034 2.83931 R8 2.65721 -0.00010 -0.00039 -0.00025 -0.00059 2.65662 R9 2.80450 -0.00027 -0.00013 -0.00031 -0.00034 2.80416 R10 2.63594 0.00022 0.00037 0.00028 0.00062 2.63656 R11 2.05653 0.00006 0.00003 0.00009 0.00012 2.05665 R12 2.05837 0.00002 0.00000 0.00001 0.00001 2.05838 R13 2.09150 0.00017 -0.00020 0.00049 0.00029 2.09179 R14 2.70704 0.00000 0.00056 -0.00025 0.00012 2.70716 R15 2.09498 0.00005 0.00015 -0.00015 0.00000 2.09498 R16 2.09087 -0.00020 -0.00015 -0.00029 -0.00044 2.09043 R17 3.47921 0.00004 0.00028 0.00020 0.00066 3.47988 R18 2.10240 0.00011 0.00012 0.00021 0.00033 2.10273 R19 3.17213 0.00017 0.00011 0.00031 0.00040 3.17253 R20 2.76834 0.00004 0.00021 0.00004 0.00025 2.76859 A1 2.09264 -0.00001 -0.00007 0.00005 -0.00005 2.09259 A2 2.09636 -0.00007 -0.00020 -0.00039 -0.00057 2.09578 A3 2.09417 0.00007 0.00027 0.00034 0.00062 2.09479 A4 2.09824 0.00004 0.00003 0.00007 0.00018 2.09842 A5 2.09243 -0.00008 -0.00027 -0.00029 -0.00060 2.09183 A6 2.09251 0.00005 0.00025 0.00022 0.00042 2.09293 A7 2.09555 -0.00009 0.00000 -0.00018 -0.00022 2.09534 A8 2.10519 0.00009 0.00055 0.00018 0.00037 2.10555 A9 2.08183 0.00000 -0.00054 0.00000 -0.00014 2.08168 A10 2.08207 0.00002 -0.00002 0.00005 -0.00009 2.08198 A11 2.10594 -0.00009 -0.00032 -0.00037 -0.00012 2.10582 A12 2.09482 0.00007 0.00033 0.00031 0.00019 2.09500 A13 2.09956 0.00004 0.00006 0.00002 0.00020 2.09976 A14 2.09265 0.00005 0.00020 0.00035 0.00049 2.09314 A15 2.09095 -0.00009 -0.00026 -0.00037 -0.00069 2.09026 A16 2.09818 0.00000 -0.00001 -0.00002 -0.00004 2.09814 A17 2.09169 0.00007 0.00027 0.00034 0.00061 2.09230 A18 2.09332 -0.00007 -0.00026 -0.00032 -0.00057 2.09275 A19 1.96378 0.00004 0.00056 -0.00010 0.00050 1.96428 A20 1.90248 0.00004 -0.00151 0.00070 -0.00056 1.90192 A21 1.97759 -0.00002 0.00020 0.00009 0.00013 1.97772 A22 1.91481 -0.00002 0.00061 -0.00042 0.00014 1.91495 A23 1.90183 0.00002 -0.00013 0.00014 0.00002 1.90185 A24 1.79556 -0.00008 0.00026 -0.00045 -0.00030 1.79525 A25 1.95979 0.00003 0.00011 0.00062 0.00049 1.96028 A26 1.98156 0.00013 0.00018 0.00024 0.00139 1.98295 A27 1.91882 -0.00004 -0.00032 -0.00018 -0.00077 1.91805 A28 1.87132 -0.00010 -0.00016 -0.00019 -0.00080 1.87053 A29 1.82877 0.00000 0.00025 -0.00004 0.00033 1.82911 A30 1.89618 -0.00005 -0.00011 -0.00050 -0.00076 1.89542 A31 2.08546 -0.00005 -0.00273 0.00011 -0.00193 2.08353 A32 1.77886 -0.00011 -0.00181 -0.00019 -0.00066 1.77820 A33 1.80211 0.00002 -0.00038 0.00038 -0.00023 1.80189 A34 1.91098 0.00005 0.00049 0.00032 0.00058 1.91156 D1 -0.01243 0.00000 -0.00028 -0.00009 -0.00035 -0.01278 D2 3.12844 -0.00003 -0.00117 -0.00050 -0.00162 3.12682 D3 3.13417 0.00002 0.00024 0.00011 0.00035 3.13453 D4 -0.00814 -0.00001 -0.00064 -0.00029 -0.00092 -0.00906 D5 0.00895 0.00001 0.00030 0.00042 0.00070 0.00964 D6 -3.13433 0.00002 0.00070 0.00037 0.00105 -3.13329 D7 -3.13765 -0.00001 -0.00023 0.00021 -0.00001 -3.13766 D8 0.00226 0.00000 0.00017 0.00016 0.00033 0.00259 D9 0.00261 -0.00002 -0.00024 -0.00051 -0.00074 0.00187 D10 3.10607 -0.00001 0.00011 -0.00068 -0.00048 3.10559 D11 -3.13826 0.00001 0.00064 -0.00010 0.00053 -3.13773 D12 -0.03479 0.00002 0.00100 -0.00028 0.00079 -0.03400 D13 0.01059 0.00003 0.00076 0.00077 0.00148 0.01207 D14 -3.10229 0.00006 0.00122 0.00115 0.00240 -3.09989 D15 -3.09338 0.00002 0.00037 0.00094 0.00121 -3.09217 D16 0.07693 0.00005 0.00083 0.00132 0.00213 0.07906 D17 1.89169 -0.00002 -0.00022 -0.00082 -0.00110 1.89059 D18 -2.26337 0.00001 -0.00013 -0.00092 -0.00099 -2.26436 D19 -0.27555 -0.00007 -0.00065 -0.00099 -0.00164 -0.27718 D20 -1.28774 -0.00001 0.00016 -0.00099 -0.00085 -1.28858 D21 0.84039 0.00002 0.00024 -0.00110 -0.00073 0.83966 D22 2.82821 -0.00006 -0.00027 -0.00117 -0.00138 2.82683 D23 -0.01409 -0.00002 -0.00074 -0.00045 -0.00115 -0.01523 D24 3.13552 0.00000 -0.00037 -0.00043 -0.00076 3.13476 D25 3.09898 -0.00005 -0.00120 -0.00084 -0.00206 3.09692 D26 -0.03460 -0.00004 -0.00083 -0.00082 -0.00168 -0.03628 D27 -2.82502 -0.00005 0.00364 -0.00148 0.00193 -2.82309 D28 -0.69860 -0.00006 0.00368 -0.00108 0.00229 -0.69631 D29 1.42953 -0.00005 0.00341 -0.00169 0.00171 1.43124 D30 0.34550 -0.00002 0.00411 -0.00109 0.00285 0.34835 D31 2.47191 -0.00003 0.00415 -0.00070 0.00322 2.47514 D32 -1.68314 -0.00002 0.00388 -0.00131 0.00263 -1.68051 D33 0.00439 0.00000 0.00022 -0.00014 0.00006 0.00445 D34 -3.13552 -0.00001 -0.00018 -0.00009 -0.00029 -3.13581 D35 3.13797 -0.00002 -0.00015 -0.00016 -0.00032 3.13765 D36 -0.00193 -0.00002 -0.00055 -0.00011 -0.00066 -0.00260 D37 -1.09711 -0.00010 -0.00687 0.00089 -0.00623 -1.10334 D38 1.06039 -0.00004 -0.00678 0.00096 -0.00588 1.05450 D39 3.08240 -0.00006 -0.00654 0.00071 -0.00595 3.07645 D40 0.41280 -0.00001 -0.00797 0.00082 -0.00718 0.40561 D41 2.39519 0.00002 -0.00821 0.00122 -0.00687 2.38832 D42 2.58774 0.00005 -0.00778 0.00162 -0.00621 2.58153 D43 -1.71305 0.00008 -0.00802 0.00203 -0.00589 -1.71895 D44 -1.72787 -0.00002 -0.00760 0.00124 -0.00658 -1.73445 D45 0.25452 0.00001 -0.00784 0.00165 -0.00626 0.24826 D46 0.46152 0.00009 0.00981 -0.00082 0.00911 0.47062 D47 -1.43848 0.00009 0.01087 -0.00127 0.00946 -1.42902 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.020510 0.001800 NO RMS Displacement 0.003180 0.001200 NO Predicted change in Energy=-1.345510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.890969 1.444373 0.059928 2 6 0 -3.697900 2.148578 0.229555 3 6 0 -2.470632 1.473024 0.206626 4 6 0 -2.436478 0.079194 0.009778 5 6 0 -3.642429 -0.618756 -0.176990 6 6 0 -4.860719 0.060650 -0.149110 7 1 0 -0.689820 2.060165 1.321124 8 1 0 -5.843374 1.970712 0.084749 9 1 0 -3.721502 3.227591 0.378418 10 6 0 -1.178502 2.227703 0.342143 11 6 0 -1.148460 -0.657212 0.035658 12 1 0 -3.627688 -1.695250 -0.336390 13 1 0 -5.791526 -0.487466 -0.289198 14 1 0 -1.224175 -1.652778 -0.440588 15 8 0 -0.294735 1.831324 -0.713363 16 16 0 0.230267 0.238708 -0.793470 17 8 0 1.355344 0.047240 0.125216 18 1 0 -0.853352 -0.867129 1.087791 19 1 0 -1.287845 3.318323 0.175929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395741 0.000000 3 C 2.424948 1.401102 0.000000 4 C 2.809049 2.433483 1.408076 0.000000 5 C 2.423114 2.797587 2.428129 1.405822 0.000000 6 C 1.399750 2.419706 2.798904 2.429513 1.395206 7 H 4.429387 3.201232 2.181314 2.948675 4.258974 8 H 1.088451 2.157699 3.411442 3.897487 3.408520 9 H 2.156144 1.089489 2.161641 3.420466 3.887044 10 C 3.804690 2.523153 1.502500 2.511784 3.800364 11 C 4.292274 3.796010 2.513020 1.483898 2.503313 12 H 3.407371 3.885903 3.416373 2.165056 1.088332 13 H 2.159836 3.406039 3.888148 3.415675 2.156025 14 H 4.825789 4.584617 3.426832 2.161536 2.643225 15 O 4.676867 3.545600 2.389412 2.860062 4.183019 16 S 5.330008 4.486054 3.133462 2.789656 4.014109 17 O 6.400990 5.473736 4.083819 3.793713 5.051001 18 H 4.764651 4.233499 2.977980 2.136335 3.072509 19 H 4.062960 2.679467 2.192044 3.440772 4.601000 6 7 8 9 10 6 C 0.000000 7 H 4.853457 0.000000 8 H 2.160703 5.300542 0.000000 9 H 3.406701 3.382702 2.483612 0.000000 10 C 4.300717 1.106926 4.679031 2.732753 0.000000 11 C 3.785542 3.040873 5.380577 4.672228 2.901305 12 H 2.153747 5.047927 4.304173 4.975351 4.674236 13 H 1.089246 5.925450 2.486999 4.304923 5.389872 14 H 4.030540 4.144286 5.894291 5.543051 3.958900 15 O 4.929694 2.085089 5.607478 3.858015 1.432569 16 S 5.134690 2.938669 6.376537 5.091485 2.688931 17 O 6.222127 3.108820 7.451371 5.996091 3.349904 18 H 4.295310 2.941129 5.827501 5.049379 3.199954 19 H 4.845978 1.803349 4.751548 2.443751 1.108618 11 12 13 14 15 11 C 0.000000 12 H 2.713396 0.000000 13 H 4.657510 2.478540 0.000000 14 H 1.106207 2.406146 4.716097 0.000000 15 O 2.735451 4.866972 5.980921 3.616246 0.000000 16 S 1.841471 4.339693 6.086346 2.411980 1.678830 17 O 2.602558 5.299053 7.178816 3.140718 2.570784 18 H 1.112716 3.226611 5.140604 1.758037 3.292090 19 H 3.980449 5.556370 5.914686 5.009590 1.997066 16 17 18 19 16 S 0.000000 17 O 1.465074 0.000000 18 H 2.436441 2.577005 0.000000 19 H 3.567692 4.205830 4.305611 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168549 0.458049 -0.085063 2 6 0 -2.059094 1.285156 0.096862 3 6 0 -0.778513 0.730452 0.221365 4 6 0 -0.605854 -0.665694 0.161017 5 6 0 -1.727355 -1.489348 -0.039398 6 6 0 -2.999738 -0.929530 -0.158743 7 1 0 0.853183 1.581357 1.392544 8 1 0 -4.163047 0.891209 -0.174901 9 1 0 -2.189668 2.365921 0.140271 10 6 0 0.427435 1.614034 0.371292 11 6 0 0.736751 -1.270606 0.343897 12 1 0 -1.605003 -2.569396 -0.094109 13 1 0 -3.864836 -1.574229 -0.308495 14 1 0 0.786180 -2.307139 -0.039314 15 8 0 1.420619 1.211795 -0.579521 16 16 0 2.089531 -0.324249 -0.471829 17 8 0 3.154019 -0.325261 0.534801 18 1 0 0.968452 -1.357289 1.428765 19 1 0 0.234642 2.670188 0.094883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4248720 0.6884869 0.5671182 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0887102618 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 0.000045 0.000098 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789653127302E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130618 -0.000085054 -0.000020227 2 6 0.000104563 0.000016190 0.000043984 3 6 0.000176160 0.000224627 0.000080223 4 6 0.000044213 -0.000207348 -0.000140344 5 6 0.000176200 -0.000000536 -0.000028941 6 6 -0.000117470 0.000088463 0.000017872 7 1 0.000026442 -0.000019575 0.000097107 8 1 0.000017410 0.000026096 0.000010006 9 1 -0.000024755 0.000009906 0.000004344 10 6 -0.000146636 -0.000093087 0.000031920 11 6 -0.000162542 0.000093403 -0.000113312 12 1 -0.000029051 -0.000025509 -0.000011851 13 1 0.000004633 -0.000033654 -0.000008475 14 1 0.000037642 0.000060155 0.000098043 15 8 -0.000097828 0.000001655 -0.000060090 16 16 0.000112051 -0.000110709 0.000016649 17 8 -0.000043334 -0.000013258 -0.000024750 18 1 0.000044481 0.000010975 0.000064834 19 1 0.000008440 0.000057262 -0.000056991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224627 RMS 0.000084509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159375 RMS 0.000042189 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -2.88D-06 DEPred=-1.35D-06 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 4.5113D+00 7.5169D-02 Trust test= 2.14D+00 RLast= 2.51D-02 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00102 0.00715 0.01278 0.01565 0.01804 Eigenvalues --- 0.02138 0.02149 0.02188 0.02322 0.02826 Eigenvalues --- 0.02877 0.04476 0.05144 0.06996 0.07457 Eigenvalues --- 0.08138 0.10272 0.10867 0.11455 0.11637 Eigenvalues --- 0.13108 0.15701 0.16003 0.16093 0.16199 Eigenvalues --- 0.17235 0.19789 0.21927 0.22172 0.22722 Eigenvalues --- 0.23906 0.25728 0.26059 0.27826 0.30263 Eigenvalues --- 0.32206 0.33550 0.33682 0.33766 0.33880 Eigenvalues --- 0.36646 0.37568 0.41259 0.43062 0.46028 Eigenvalues --- 0.48661 0.50211 0.53155 0.55751 0.66521 Eigenvalues --- 0.69959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.40119350D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40644 0.23258 -0.64663 0.00297 0.00465 Iteration 1 RMS(Cart)= 0.00602250 RMS(Int)= 0.00002180 Iteration 2 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 0.00012 0.00048 0.00019 0.00068 2.63825 R2 2.64514 -0.00001 -0.00037 -0.00001 -0.00037 2.64477 R3 2.05687 0.00000 -0.00002 0.00000 -0.00002 2.05686 R4 2.64770 0.00002 -0.00044 -0.00010 -0.00055 2.64715 R5 2.05884 0.00001 -0.00003 0.00003 0.00000 2.05884 R6 2.66088 0.00012 0.00050 0.00033 0.00082 2.66169 R7 2.83931 -0.00016 -0.00006 -0.00022 -0.00029 2.83903 R8 2.65662 -0.00003 -0.00060 -0.00010 -0.00071 2.65591 R9 2.80416 -0.00012 -0.00055 -0.00005 -0.00061 2.80355 R10 2.63656 0.00012 0.00046 0.00021 0.00067 2.63723 R11 2.05665 0.00003 0.00002 0.00004 0.00006 2.05671 R12 2.05838 0.00001 0.00000 0.00003 0.00004 2.05841 R13 2.09179 0.00010 -0.00004 0.00017 0.00012 2.09191 R14 2.70716 0.00005 0.00028 0.00016 0.00044 2.70760 R15 2.09498 0.00006 -0.00009 0.00023 0.00015 2.09513 R16 2.09043 -0.00010 -0.00028 -0.00021 -0.00050 2.08993 R17 3.47988 -0.00005 0.00072 -0.00017 0.00055 3.48043 R18 2.10273 0.00007 0.00003 0.00021 0.00024 2.10297 R19 3.17253 0.00007 0.00026 0.00014 0.00041 3.17294 R20 2.76859 -0.00005 0.00005 -0.00022 -0.00017 2.76842 A1 2.09259 -0.00001 0.00010 -0.00001 0.00009 2.09268 A2 2.09578 -0.00003 -0.00036 -0.00016 -0.00053 2.09526 A3 2.09479 0.00004 0.00027 0.00018 0.00044 2.09523 A4 2.09842 0.00002 -0.00022 0.00011 -0.00011 2.09831 A5 2.09183 -0.00004 -0.00017 -0.00016 -0.00033 2.09150 A6 2.09293 0.00001 0.00039 0.00005 0.00043 2.09337 A7 2.09534 -0.00003 0.00005 -0.00014 -0.00009 2.09524 A8 2.10555 0.00004 0.00149 0.00006 0.00156 2.10711 A9 2.08168 0.00000 -0.00155 0.00007 -0.00150 2.08018 A10 2.08198 0.00001 0.00019 0.00008 0.00028 2.08226 A11 2.10582 -0.00002 -0.00191 -0.00021 -0.00215 2.10367 A12 2.09500 0.00001 0.00171 0.00012 0.00185 2.09686 A13 2.09976 0.00002 -0.00022 0.00000 -0.00023 2.09953 A14 2.09314 0.00002 0.00042 0.00012 0.00054 2.09368 A15 2.09026 -0.00004 -0.00020 -0.00012 -0.00032 2.08994 A16 2.09814 -0.00001 0.00009 -0.00003 0.00005 2.09819 A17 2.09230 0.00004 0.00027 0.00017 0.00044 2.09274 A18 2.09275 -0.00003 -0.00036 -0.00013 -0.00049 2.09225 A19 1.96428 0.00001 0.00044 -0.00001 0.00043 1.96472 A20 1.90192 -0.00002 -0.00134 0.00011 -0.00123 1.90069 A21 1.97772 0.00000 0.00042 -0.00001 0.00042 1.97814 A22 1.91495 0.00001 0.00033 -0.00009 0.00024 1.91519 A23 1.90185 0.00001 -0.00009 0.00021 0.00011 1.90196 A24 1.79525 -0.00001 0.00022 -0.00024 -0.00002 1.79523 A25 1.96028 0.00001 0.00117 0.00037 0.00155 1.96183 A26 1.98295 0.00005 -0.00156 -0.00027 -0.00185 1.98109 A27 1.91805 0.00000 0.00030 0.00006 0.00036 1.91841 A28 1.87053 -0.00004 0.00013 0.00030 0.00044 1.87097 A29 1.82911 -0.00001 -0.00013 -0.00030 -0.00043 1.82868 A30 1.89542 -0.00002 0.00018 -0.00018 0.00001 1.89543 A31 2.08353 0.00002 -0.00085 0.00066 -0.00020 2.08333 A32 1.77820 -0.00007 -0.00133 -0.00021 -0.00156 1.77664 A33 1.80189 0.00001 -0.00057 0.00013 -0.00043 1.80146 A34 1.91156 0.00001 0.00076 0.00008 0.00085 1.91240 D1 -0.01278 0.00000 -0.00095 0.00099 0.00004 -0.01274 D2 3.12682 0.00000 -0.00061 -0.00010 -0.00071 3.12611 D3 3.13453 0.00000 -0.00041 0.00040 -0.00001 3.13452 D4 -0.00906 0.00000 -0.00007 -0.00069 -0.00076 -0.00982 D5 0.00964 0.00000 0.00063 -0.00023 0.00041 0.01005 D6 -3.13329 0.00000 0.00076 -0.00030 0.00047 -3.13282 D7 -3.13766 0.00000 0.00009 0.00036 0.00045 -3.13721 D8 0.00259 0.00000 0.00022 0.00029 0.00051 0.00310 D9 0.00187 0.00000 0.00032 -0.00111 -0.00079 0.00108 D10 3.10559 0.00000 -0.00026 -0.00151 -0.00178 3.10381 D11 -3.13773 0.00000 -0.00003 -0.00002 -0.00005 -3.13777 D12 -0.03400 0.00000 -0.00061 -0.00042 -0.00103 -0.03504 D13 0.01207 0.00000 0.00063 0.00047 0.00110 0.01318 D14 -3.09989 0.00002 0.00103 0.00073 0.00176 -3.09813 D15 -3.09217 0.00000 0.00114 0.00087 0.00201 -3.09016 D16 0.07906 0.00002 0.00154 0.00113 0.00266 0.08172 D17 1.89059 -0.00002 0.00555 -0.00050 0.00505 1.89564 D18 -2.26436 -0.00001 0.00532 -0.00054 0.00477 -2.25959 D19 -0.27718 -0.00004 0.00498 -0.00077 0.00422 -0.27297 D20 -1.28858 -0.00002 0.00500 -0.00090 0.00410 -1.28448 D21 0.83966 -0.00001 0.00477 -0.00094 0.00382 0.84348 D22 2.82683 -0.00004 0.00444 -0.00117 0.00327 2.83010 D23 -0.01523 0.00000 -0.00095 0.00029 -0.00066 -0.01590 D24 3.13476 0.00000 -0.00033 -0.00039 -0.00072 3.13404 D25 3.09692 -0.00002 -0.00141 0.00002 -0.00138 3.09553 D26 -0.03628 -0.00002 -0.00079 -0.00065 -0.00144 -0.03772 D27 -2.82309 -0.00005 -0.00889 -0.00231 -0.01119 -2.83428 D28 -0.69631 -0.00006 -0.00899 -0.00182 -0.01081 -0.70712 D29 1.43124 -0.00004 -0.00962 -0.00220 -0.01183 1.41941 D30 0.34835 -0.00003 -0.00846 -0.00204 -0.01050 0.33785 D31 2.47514 -0.00004 -0.00856 -0.00156 -0.01012 2.46501 D32 -1.68051 -0.00002 -0.00920 -0.00194 -0.01114 -1.69164 D33 0.00445 0.00000 0.00032 -0.00041 -0.00009 0.00436 D34 -3.13581 0.00000 0.00019 -0.00034 -0.00015 -3.13596 D35 3.13765 0.00000 -0.00029 0.00026 -0.00003 3.13763 D36 -0.00260 0.00000 -0.00042 0.00033 -0.00009 -0.00269 D37 -1.10334 -0.00004 -0.00275 0.00126 -0.00149 -1.10483 D38 1.05450 -0.00004 -0.00287 0.00126 -0.00160 1.05290 D39 3.07645 -0.00002 -0.00273 0.00134 -0.00139 3.07506 D40 0.40561 0.00002 0.00933 0.00189 0.01122 0.41684 D41 2.38832 0.00001 0.00950 0.00195 0.01145 2.39977 D42 2.58153 0.00004 0.00988 0.00241 0.01229 2.59382 D43 -1.71895 0.00003 0.01005 0.00247 0.01252 -1.70642 D44 -1.73445 0.00000 0.00988 0.00213 0.01201 -1.72244 D45 0.24826 -0.00001 0.01004 0.00219 0.01224 0.26050 D46 0.47062 0.00003 -0.00409 -0.00166 -0.00576 0.46487 D47 -1.42902 0.00005 -0.00313 -0.00175 -0.00487 -1.43389 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.030119 0.001800 NO RMS Displacement 0.006027 0.001200 NO Predicted change in Energy=-2.024405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.891505 1.444288 0.058116 2 6 0 -3.698448 2.148527 0.230632 3 6 0 -2.471428 1.473087 0.208781 4 6 0 -2.437200 0.078948 0.011042 5 6 0 -3.642396 -0.618688 -0.178928 6 6 0 -4.860955 0.061028 -0.152615 7 1 0 -0.687524 2.053817 1.322125 8 1 0 -5.843699 1.971024 0.082186 9 1 0 -3.722671 3.227438 0.380149 10 6 0 -1.178325 2.225690 0.344884 11 6 0 -1.148271 -0.655066 0.040768 12 1 0 -3.627828 -1.695017 -0.339690 13 1 0 -5.791290 -0.487233 -0.295395 14 1 0 -1.221860 -1.655162 -0.425608 15 8 0 -0.298025 1.831293 -0.714571 16 16 0 0.225417 0.238217 -0.800137 17 8 0 1.357428 0.044062 0.109278 18 1 0 -0.849734 -0.854398 1.094125 19 1 0 -1.286181 3.317137 0.182662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396101 0.000000 3 C 2.424933 1.400812 0.000000 4 C 2.808911 2.433541 1.408508 0.000000 5 C 2.423291 2.797921 2.428375 1.405447 0.000000 6 C 1.399553 2.419908 2.798992 2.429340 1.395563 7 H 4.432009 3.204058 2.181535 2.946254 4.257548 8 H 1.088441 2.157695 3.411185 3.897338 3.408889 9 H 2.156270 1.089491 2.161649 3.420769 3.887377 10 C 3.805329 2.523891 1.502348 2.510920 3.799541 11 C 4.291782 3.794678 2.511574 1.483577 2.504046 12 H 3.407398 3.886269 3.416864 2.165077 1.088365 13 H 2.159944 3.406453 3.888255 3.415316 2.156059 14 H 4.827719 4.586086 3.427799 2.162141 2.644640 15 O 4.674064 3.543574 2.388424 2.858898 4.180208 16 S 5.326734 4.484248 3.133016 2.787994 4.010007 17 O 6.404094 5.477717 4.088050 3.796060 5.051786 18 H 4.763736 4.228280 2.971685 2.136412 3.078178 19 H 4.064656 2.680854 2.192262 3.440954 4.601436 6 7 8 9 10 6 C 0.000000 7 H 4.854235 0.000000 8 H 2.160786 5.303815 0.000000 9 H 3.406711 3.387747 2.483167 0.000000 10 C 4.300585 1.106990 4.679699 2.734673 0.000000 11 C 3.786056 3.031866 5.380066 4.670820 2.896920 12 H 2.153902 5.045867 4.304407 4.975713 4.673398 13 H 1.089265 5.926359 2.487637 4.305151 5.389745 14 H 4.032723 4.134805 5.896480 5.544645 3.956838 15 O 4.926456 2.085511 5.604360 3.856921 1.432802 16 S 5.130484 2.938343 6.373012 5.090768 2.689167 17 O 6.223919 3.113188 7.454539 6.001222 3.353366 18 H 4.299100 2.921645 5.826381 5.042313 3.186892 19 H 4.847026 1.803536 4.753219 2.446126 1.108694 11 12 13 14 15 11 C 0.000000 12 H 2.715594 0.000000 13 H 4.658197 2.478159 0.000000 14 H 1.105945 2.407832 4.718125 0.000000 15 O 2.734124 4.864462 5.977226 3.618334 0.000000 16 S 1.841763 4.335539 6.081266 2.412419 1.679049 17 O 2.602307 5.298939 7.179847 3.134676 2.571662 18 H 1.112842 3.237325 5.146314 1.757637 3.284616 19 H 3.977128 5.556784 5.915891 5.009779 1.997301 16 17 18 19 16 S 0.000000 17 O 1.464985 0.000000 18 H 2.436798 2.578511 0.000000 19 H 3.567992 4.207977 4.292197 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168274 0.456262 -0.088621 2 6 0 -2.059782 1.284570 0.096443 3 6 0 -0.779325 0.731007 0.224008 4 6 0 -0.605546 -0.665475 0.164575 5 6 0 -1.725334 -1.489972 -0.039288 6 6 0 -2.998117 -0.930956 -0.162255 7 1 0 0.854286 1.578109 1.395686 8 1 0 -4.162717 0.889033 -0.180799 9 1 0 -2.191748 2.365198 0.139106 10 6 0 0.427004 1.613612 0.375100 11 6 0 0.737638 -1.266522 0.353250 12 1 0 -1.602319 -2.569977 -0.094027 13 1 0 -3.861951 -1.576714 -0.314849 14 1 0 0.789896 -2.306856 -0.018353 15 8 0 1.418163 1.212210 -0.578527 16 16 0 2.086845 -0.324382 -0.473856 17 8 0 3.158079 -0.326409 0.525462 18 1 0 0.970576 -1.340901 1.438896 19 1 0 0.234936 2.670652 0.101275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254591 0.6886266 0.5673561 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1036318499 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000204 -0.000127 -0.000192 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789672667689E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002417 -0.000025967 0.000021191 2 6 -0.000003750 -0.000006924 -0.000037097 3 6 0.000055289 0.000050543 0.000084839 4 6 0.000002119 -0.000015617 -0.000040797 5 6 0.000013073 0.000010176 -0.000036384 6 6 -0.000003162 0.000025093 0.000002436 7 1 -0.000000350 0.000004358 0.000040934 8 1 0.000003546 0.000000074 -0.000000125 9 1 -0.000003726 -0.000001834 0.000022502 10 6 -0.000070437 0.000026134 -0.000027657 11 6 0.000015361 -0.000005345 -0.000092454 12 1 -0.000001944 0.000000437 0.000002644 13 1 0.000002226 -0.000001036 0.000002070 14 1 -0.000022447 -0.000003030 0.000046903 15 8 -0.000008399 0.000023587 0.000030937 16 16 0.000007496 -0.000113877 0.000039046 17 8 -0.000004802 0.000030315 -0.000019914 18 1 0.000021515 0.000001716 0.000001562 19 1 0.000000807 0.000001196 -0.000040635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113877 RMS 0.000032258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069300 RMS 0.000018082 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -1.95D-06 DEPred=-2.02D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 4.25D-02 DXNew= 4.5113D+00 1.2753D-01 Trust test= 9.65D-01 RLast= 4.25D-02 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00105 0.00758 0.01309 0.01423 0.01811 Eigenvalues --- 0.02118 0.02144 0.02162 0.02294 0.02834 Eigenvalues --- 0.02900 0.04514 0.05103 0.06953 0.07452 Eigenvalues --- 0.08091 0.10260 0.10849 0.11439 0.11799 Eigenvalues --- 0.13129 0.15708 0.16003 0.16092 0.16199 Eigenvalues --- 0.17347 0.19816 0.21910 0.22137 0.22644 Eigenvalues --- 0.23682 0.25548 0.26086 0.27866 0.30130 Eigenvalues --- 0.32211 0.33543 0.33681 0.33765 0.33870 Eigenvalues --- 0.36558 0.37562 0.41294 0.42720 0.45793 Eigenvalues --- 0.48615 0.50306 0.53055 0.55528 0.66666 Eigenvalues --- 0.69645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-8.67282551D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08187 -0.05465 -0.12534 0.09537 0.00275 Iteration 1 RMS(Cart)= 0.00101465 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63825 0.00000 0.00002 0.00006 0.00008 2.63833 R2 2.64477 -0.00003 -0.00002 -0.00015 -0.00017 2.64460 R3 2.05686 0.00000 -0.00001 0.00000 -0.00001 2.05684 R4 2.64715 0.00000 0.00002 -0.00007 -0.00005 2.64710 R5 2.05884 0.00000 0.00000 0.00001 0.00001 2.05885 R6 2.66169 0.00004 0.00004 0.00014 0.00018 2.66187 R7 2.83903 -0.00005 -0.00006 -0.00009 -0.00015 2.83888 R8 2.65591 -0.00001 0.00000 -0.00011 -0.00011 2.65580 R9 2.80355 0.00001 0.00001 -0.00005 -0.00004 2.80351 R10 2.63723 0.00000 0.00003 0.00006 0.00009 2.63732 R11 2.05671 0.00000 0.00002 -0.00001 0.00001 2.05672 R12 2.05841 0.00000 0.00000 -0.00002 -0.00001 2.05840 R13 2.09191 0.00004 0.00008 -0.00001 0.00007 2.09198 R14 2.70760 0.00001 0.00001 -0.00001 -0.00001 2.70760 R15 2.09513 0.00001 0.00003 0.00002 0.00005 2.09517 R16 2.08993 -0.00002 -0.00006 0.00000 -0.00006 2.08987 R17 3.48043 -0.00004 -0.00003 -0.00015 -0.00018 3.48025 R18 2.10297 0.00001 0.00006 0.00002 0.00008 2.10305 R19 3.17294 0.00007 0.00006 0.00007 0.00012 3.17306 R20 2.76842 -0.00002 0.00000 0.00001 0.00000 2.76843 A1 2.09268 0.00000 -0.00002 0.00000 -0.00002 2.09266 A2 2.09526 0.00000 -0.00004 -0.00005 -0.00009 2.09517 A3 2.09523 0.00000 0.00005 0.00006 0.00011 2.09534 A4 2.09831 0.00001 0.00005 0.00004 0.00009 2.09840 A5 2.09150 -0.00001 -0.00006 -0.00008 -0.00014 2.09137 A6 2.09337 0.00000 0.00000 0.00004 0.00005 2.09342 A7 2.09524 -0.00001 -0.00004 -0.00006 -0.00011 2.09514 A8 2.10711 0.00000 -0.00007 -0.00005 -0.00012 2.10699 A9 2.08018 0.00001 0.00011 0.00011 0.00023 2.08041 A10 2.08226 -0.00001 -0.00001 -0.00001 -0.00002 2.08224 A11 2.10367 0.00002 0.00014 -0.00001 0.00014 2.10381 A12 2.09686 -0.00002 -0.00013 0.00001 -0.00012 2.09673 A13 2.09953 0.00001 0.00004 0.00003 0.00007 2.09960 A14 2.09368 0.00000 0.00002 0.00004 0.00006 2.09374 A15 2.08994 -0.00001 -0.00006 -0.00007 -0.00013 2.08982 A16 2.09819 0.00000 -0.00002 -0.00001 -0.00003 2.09817 A17 2.09274 0.00000 0.00005 0.00006 0.00011 2.09285 A18 2.09225 0.00000 -0.00003 -0.00005 -0.00008 2.09217 A19 1.96472 0.00000 0.00000 0.00003 0.00003 1.96475 A20 1.90069 -0.00003 0.00004 0.00014 0.00018 1.90087 A21 1.97814 0.00001 0.00000 -0.00008 -0.00008 1.97806 A22 1.91519 0.00001 -0.00002 0.00004 0.00002 1.91521 A23 1.90196 0.00001 0.00005 0.00005 0.00010 1.90206 A24 1.79523 0.00001 -0.00007 -0.00020 -0.00027 1.79497 A25 1.96183 0.00000 0.00000 -0.00001 -0.00002 1.96182 A26 1.98109 -0.00001 0.00025 -0.00001 0.00025 1.98134 A27 1.91841 0.00001 -0.00011 -0.00002 -0.00013 1.91828 A28 1.87097 0.00003 -0.00005 0.00024 0.00019 1.87116 A29 1.82868 -0.00001 -0.00001 -0.00009 -0.00010 1.82858 A30 1.89543 -0.00001 -0.00010 -0.00012 -0.00022 1.89521 A31 2.08333 0.00004 -0.00007 0.00025 0.00018 2.08351 A32 1.77664 -0.00002 0.00000 -0.00004 -0.00003 1.77661 A33 1.80146 0.00004 0.00007 0.00011 0.00017 1.80163 A34 1.91240 -0.00001 -0.00001 -0.00017 -0.00019 1.91222 D1 -0.01274 -0.00001 0.00012 -0.00092 -0.00080 -0.01355 D2 3.12611 0.00001 -0.00007 0.00038 0.00030 3.12641 D3 3.13452 -0.00001 0.00010 -0.00058 -0.00048 3.13404 D4 -0.00982 0.00001 -0.00010 0.00073 0.00063 -0.00919 D5 0.01005 0.00000 -0.00002 0.00055 0.00053 0.01058 D6 -3.13282 0.00000 -0.00001 0.00042 0.00042 -3.13241 D7 -3.13721 0.00000 0.00000 0.00020 0.00021 -3.13700 D8 0.00310 0.00000 0.00001 0.00007 0.00009 0.00319 D9 0.00108 0.00001 -0.00016 0.00048 0.00033 0.00140 D10 3.10381 0.00000 -0.00013 0.00031 0.00018 3.10399 D11 -3.13777 -0.00001 0.00004 -0.00082 -0.00078 -3.13855 D12 -0.03504 -0.00002 0.00006 -0.00099 -0.00093 -0.03597 D13 0.01318 0.00000 0.00009 0.00033 0.00042 0.01359 D14 -3.09813 0.00000 0.00017 0.00063 0.00079 -3.09734 D15 -3.09016 0.00001 0.00007 0.00050 0.00057 -3.08959 D16 0.08172 0.00001 0.00015 0.00080 0.00095 0.08267 D17 1.89564 -0.00002 -0.00052 -0.00091 -0.00143 1.89421 D18 -2.25959 -0.00003 -0.00053 -0.00073 -0.00126 -2.26085 D19 -0.27297 -0.00003 -0.00059 -0.00093 -0.00152 -0.27449 D20 -1.28448 -0.00002 -0.00050 -0.00108 -0.00159 -1.28607 D21 0.84348 -0.00004 -0.00051 -0.00091 -0.00141 0.84207 D22 2.83010 -0.00004 -0.00057 -0.00111 -0.00168 2.82842 D23 -0.01590 -0.00001 0.00001 -0.00070 -0.00069 -0.01658 D24 3.13404 0.00000 -0.00005 -0.00009 -0.00014 3.13390 D25 3.09553 -0.00001 -0.00006 -0.00100 -0.00106 3.09447 D26 -0.03772 0.00000 -0.00012 -0.00038 -0.00051 -0.03823 D27 -2.83428 -0.00003 0.00072 -0.00074 -0.00002 -2.83430 D28 -0.70712 0.00000 0.00084 -0.00043 0.00041 -0.70671 D29 1.41941 -0.00002 0.00080 -0.00060 0.00020 1.41961 D30 0.33785 -0.00003 0.00080 -0.00044 0.00036 0.33821 D31 2.46501 0.00000 0.00092 -0.00013 0.00079 2.46580 D32 -1.69164 -0.00002 0.00088 -0.00030 0.00058 -1.69107 D33 0.00436 0.00000 -0.00005 0.00026 0.00021 0.00457 D34 -3.13596 0.00001 -0.00006 0.00039 0.00033 -3.13563 D35 3.13763 0.00000 0.00002 -0.00035 -0.00033 3.13729 D36 -0.00269 0.00000 0.00000 -0.00022 -0.00022 -0.00290 D37 -1.10483 0.00001 -0.00035 0.00051 0.00016 -1.10467 D38 1.05290 0.00000 -0.00034 0.00067 0.00033 1.05323 D39 3.07506 0.00001 -0.00033 0.00064 0.00031 3.07538 D40 0.41684 -0.00001 -0.00136 0.00009 -0.00127 0.41557 D41 2.39977 -0.00002 -0.00135 -0.00007 -0.00142 2.39835 D42 2.59382 0.00000 -0.00124 0.00026 -0.00098 2.59284 D43 -1.70642 -0.00001 -0.00123 0.00009 -0.00114 -1.70756 D44 -1.72244 -0.00001 -0.00132 0.00022 -0.00110 -1.72354 D45 0.26050 -0.00001 -0.00131 0.00005 -0.00126 0.25924 D46 0.46487 0.00001 0.00116 -0.00014 0.00102 0.46588 D47 -1.43389 -0.00003 0.00109 -0.00018 0.00090 -1.43299 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004988 0.001800 NO RMS Displacement 0.001015 0.001200 YES Predicted change in Energy=-1.988330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.891494 1.444128 0.059023 2 6 0 -3.698327 2.148434 0.230849 3 6 0 -2.471264 1.473148 0.208415 4 6 0 -2.437100 0.078957 0.010363 5 6 0 -3.642293 -0.618523 -0.179786 6 6 0 -4.860944 0.061090 -0.152558 7 1 0 -0.687774 2.055346 1.321623 8 1 0 -5.843661 1.970854 0.084019 9 1 0 -3.722709 3.227215 0.381318 10 6 0 -1.178350 2.226012 0.344013 11 6 0 -1.148375 -0.655360 0.040410 12 1 0 -3.627854 -1.694802 -0.340913 13 1 0 -5.791242 -0.487257 -0.295195 14 1 0 -1.222041 -1.655302 -0.426210 15 8 0 -0.297601 1.830805 -0.714764 16 16 0 0.226226 0.237717 -0.799015 17 8 0 1.357165 0.044409 0.111917 18 1 0 -0.850506 -0.855136 1.093918 19 1 0 -1.286351 3.317257 0.180376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396144 0.000000 3 C 2.425009 1.400784 0.000000 4 C 2.808933 2.433524 1.408602 0.000000 5 C 2.423234 2.797822 2.428394 1.405391 0.000000 6 C 1.399462 2.419852 2.799067 2.429379 1.395610 7 H 4.431592 3.203417 2.181519 2.947145 4.258285 8 H 1.088434 2.157673 3.411194 3.897352 3.408884 9 H 2.156230 1.089497 2.161657 3.420808 3.887288 10 C 3.805259 2.523709 1.502271 2.511099 3.799574 11 C 4.291752 3.794704 2.511734 1.483556 2.503891 12 H 3.407289 3.886173 3.416924 2.165066 1.088369 13 H 2.159923 3.406447 3.888324 3.415294 2.156046 14 H 4.827712 4.586079 3.427901 2.162087 2.644476 15 O 4.674624 3.544010 2.388512 2.858712 4.179997 16 S 5.327543 4.484816 3.133314 2.788119 4.010241 17 O 6.403730 5.477140 4.087479 3.795782 5.051649 18 H 4.763108 4.228049 2.971847 2.136329 3.077723 19 H 4.064528 2.680731 2.192155 3.440888 4.601145 6 7 8 9 10 6 C 0.000000 7 H 4.854443 0.000000 8 H 2.160764 5.303016 0.000000 9 H 3.406604 3.386485 2.482995 0.000000 10 C 4.300578 1.107029 4.679512 2.734514 0.000000 11 C 3.785988 3.033412 5.380020 4.670953 2.897478 12 H 2.153868 5.046950 4.304347 4.975627 4.673540 13 H 1.089259 5.926577 2.487742 4.305090 5.389730 14 H 4.032679 4.136336 5.896500 5.544764 3.957240 15 O 4.926669 2.085552 5.605038 3.857813 1.432800 16 S 5.131121 2.938754 6.373935 5.091598 2.689361 17 O 6.223754 3.112722 7.454118 6.000663 3.352924 18 H 4.298463 2.923908 5.825608 5.042116 3.187994 19 H 4.846770 1.803651 4.753016 2.446288 1.108719 11 12 13 14 15 11 C 0.000000 12 H 2.715448 0.000000 13 H 4.658015 2.478005 0.000000 14 H 1.105913 2.407648 4.717954 0.000000 15 O 2.734067 4.864180 5.977419 3.618121 0.000000 16 S 1.841671 4.335715 6.081887 2.412465 1.679113 17 O 2.602407 5.299087 7.179703 3.135428 2.571550 18 H 1.112886 3.236887 5.145468 1.757581 3.285013 19 H 3.977476 5.556537 5.915617 5.009832 1.997108 16 17 18 19 16 S 0.000000 17 O 1.464988 0.000000 18 H 2.436570 2.578240 0.000000 19 H 3.568005 4.207660 4.293411 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168495 0.456233 -0.087387 2 6 0 -2.059810 1.284560 0.096760 3 6 0 -0.779255 0.731105 0.223495 4 6 0 -0.605521 -0.665465 0.163743 5 6 0 -1.725346 -1.489827 -0.040079 6 6 0 -2.998305 -0.930843 -0.161896 7 1 0 0.854052 1.579633 1.394534 8 1 0 -4.162999 0.889078 -0.178459 9 1 0 -2.191988 2.365130 0.140376 10 6 0 0.426933 1.613907 0.373796 11 6 0 0.737500 -1.266799 0.352501 12 1 0 -1.602445 -2.569828 -0.095199 13 1 0 -3.862136 -1.576672 -0.314156 14 1 0 0.789614 -2.307016 -0.019355 15 8 0 1.418370 1.211790 -0.579235 16 16 0 2.087357 -0.324655 -0.473333 17 8 0 3.157528 -0.325793 0.527128 18 1 0 0.970014 -1.341648 1.438249 19 1 0 0.234793 2.670602 0.098593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255187 0.6885846 0.5673215 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1021136196 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 0.000021 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789675658886E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011785 0.000027960 -0.000021865 2 6 -0.000021320 -0.000011357 0.000057401 3 6 0.000011296 -0.000018583 0.000031623 4 6 0.000007327 0.000053638 -0.000031243 5 6 -0.000020574 -0.000007212 0.000002072 6 6 0.000010403 -0.000022081 -0.000006784 7 1 -0.000004789 0.000004009 0.000021034 8 1 -0.000003553 -0.000001818 0.000001745 9 1 0.000004490 0.000002010 -0.000010514 10 6 -0.000015359 0.000026494 -0.000022324 11 6 0.000044479 -0.000003239 -0.000053917 12 1 0.000004217 0.000001421 -0.000008532 13 1 -0.000003747 0.000000570 0.000001351 14 1 -0.000018308 -0.000011982 0.000028202 15 8 -0.000001860 -0.000004337 0.000022519 16 16 -0.000003861 -0.000056941 0.000025646 17 8 -0.000009814 0.000017378 -0.000015672 18 1 0.000011257 -0.000000071 0.000001575 19 1 -0.000002069 0.000004141 -0.000022316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057401 RMS 0.000021302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033783 RMS 0.000011200 Search for a local minimum. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 DE= -2.99D-07 DEPred=-1.99D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 5.81D-03 DXMaxT set to 2.68D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00107 0.00719 0.00909 0.01344 0.01950 Eigenvalues --- 0.02113 0.02155 0.02273 0.02543 0.02707 Eigenvalues --- 0.02895 0.04487 0.04743 0.06730 0.07334 Eigenvalues --- 0.08015 0.10218 0.10857 0.11260 0.11529 Eigenvalues --- 0.13157 0.15822 0.16004 0.16110 0.16226 Eigenvalues --- 0.16962 0.19855 0.21900 0.22010 0.22765 Eigenvalues --- 0.23646 0.25421 0.26060 0.27770 0.30299 Eigenvalues --- 0.32223 0.33558 0.33689 0.33763 0.33888 Eigenvalues --- 0.36668 0.37567 0.41470 0.42276 0.46289 Eigenvalues --- 0.48778 0.50167 0.53361 0.55387 0.66720 Eigenvalues --- 0.70241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-4.95952453D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46580 0.08754 -0.83934 -0.10438 0.39038 Iteration 1 RMS(Cart)= 0.00081764 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 -0.00001 0.00008 -0.00005 0.00002 2.63835 R2 2.64460 0.00002 -0.00001 -0.00005 -0.00007 2.64453 R3 2.05684 0.00000 -0.00001 0.00000 0.00000 2.05684 R4 2.64710 0.00001 -0.00001 0.00002 0.00001 2.64711 R5 2.05885 0.00000 0.00003 -0.00002 0.00001 2.05886 R6 2.66187 -0.00001 0.00016 -0.00007 0.00009 2.66196 R7 2.83888 -0.00001 -0.00019 0.00004 -0.00015 2.83873 R8 2.65580 0.00001 -0.00002 -0.00001 -0.00003 2.65578 R9 2.80351 0.00003 0.00001 -0.00003 -0.00001 2.80350 R10 2.63732 -0.00001 0.00009 -0.00006 0.00003 2.63735 R11 2.05672 0.00000 0.00003 -0.00002 0.00001 2.05673 R12 2.05840 0.00000 0.00001 -0.00001 0.00000 2.05840 R13 2.09198 0.00002 0.00017 -0.00006 0.00011 2.09210 R14 2.70760 0.00000 0.00007 -0.00010 -0.00003 2.70757 R15 2.09517 0.00001 0.00016 -0.00009 0.00007 2.09525 R16 2.08987 0.00000 -0.00014 0.00009 -0.00006 2.08981 R17 3.48025 -0.00003 -0.00027 -0.00010 -0.00037 3.47989 R18 2.10305 0.00000 0.00017 -0.00006 0.00011 2.10316 R19 3.17306 0.00003 0.00015 0.00005 0.00019 3.17326 R20 2.76843 -0.00002 -0.00014 0.00009 -0.00004 2.76838 A1 2.09266 0.00000 -0.00003 0.00001 -0.00001 2.09264 A2 2.09517 0.00000 -0.00008 0.00004 -0.00004 2.09513 A3 2.09534 0.00000 0.00011 -0.00005 0.00006 2.09540 A4 2.09840 0.00000 0.00012 -0.00003 0.00009 2.09850 A5 2.09137 0.00000 -0.00012 0.00004 -0.00008 2.09128 A6 2.09342 0.00000 0.00000 -0.00001 -0.00001 2.09340 A7 2.09514 0.00000 -0.00013 0.00003 -0.00011 2.09503 A8 2.10699 0.00000 -0.00012 0.00000 -0.00014 2.10685 A9 2.08041 0.00000 0.00025 -0.00003 0.00023 2.08064 A10 2.08224 0.00000 0.00003 -0.00002 0.00001 2.08225 A11 2.10381 0.00002 0.00011 -0.00001 0.00012 2.10393 A12 2.09673 -0.00002 -0.00015 0.00003 -0.00014 2.09659 A13 2.09960 0.00000 0.00004 0.00000 0.00005 2.09965 A14 2.09374 0.00000 0.00005 -0.00003 0.00002 2.09375 A15 2.08982 0.00000 -0.00009 0.00003 -0.00007 2.08975 A16 2.09817 0.00000 -0.00004 0.00001 -0.00003 2.09814 A17 2.09285 0.00000 0.00011 -0.00004 0.00006 2.09291 A18 2.09217 0.00000 -0.00006 0.00003 -0.00003 2.09214 A19 1.96475 0.00000 -0.00006 0.00002 -0.00003 1.96471 A20 1.90087 -0.00002 0.00021 0.00009 0.00031 1.90118 A21 1.97806 0.00000 -0.00004 -0.00007 -0.00011 1.97794 A22 1.91521 0.00001 -0.00007 0.00006 -0.00001 1.91520 A23 1.90206 0.00000 0.00020 -0.00003 0.00018 1.90224 A24 1.79497 0.00001 -0.00027 -0.00008 -0.00035 1.79461 A25 1.96182 -0.00001 0.00012 -0.00010 0.00001 1.96183 A26 1.98134 -0.00001 0.00007 -0.00008 0.00001 1.98136 A27 1.91828 0.00000 -0.00006 -0.00001 -0.00007 1.91821 A28 1.87116 0.00002 0.00028 0.00020 0.00047 1.87162 A29 1.82858 -0.00001 -0.00024 -0.00002 -0.00026 1.82832 A30 1.89521 0.00000 -0.00019 0.00002 -0.00018 1.89503 A31 2.08351 0.00003 0.00053 0.00003 0.00057 2.08408 A32 1.77661 -0.00001 -0.00006 -0.00002 -0.00006 1.77655 A33 1.80163 0.00002 0.00025 0.00005 0.00030 1.80193 A34 1.91222 -0.00001 -0.00014 -0.00010 -0.00024 1.91198 D1 -0.01355 0.00001 0.00026 0.00003 0.00029 -0.01326 D2 3.12641 0.00000 0.00022 -0.00050 -0.00028 3.12613 D3 3.13404 0.00001 0.00003 0.00027 0.00030 3.13434 D4 -0.00919 -0.00001 -0.00001 -0.00026 -0.00027 -0.00945 D5 0.01058 0.00000 0.00003 0.00009 0.00012 0.01070 D6 -3.13241 0.00000 -0.00008 0.00014 0.00006 -3.13235 D7 -3.13700 0.00000 0.00025 -0.00015 0.00011 -3.13690 D8 0.00319 0.00000 0.00014 -0.00010 0.00004 0.00323 D9 0.00140 -0.00001 -0.00043 -0.00021 -0.00064 0.00077 D10 3.10399 -0.00001 -0.00070 -0.00031 -0.00101 3.10298 D11 -3.13855 0.00001 -0.00039 0.00032 -0.00007 -3.13862 D12 -0.03597 0.00000 -0.00066 0.00022 -0.00045 -0.03641 D13 0.01359 0.00000 0.00031 0.00027 0.00058 0.01417 D14 -3.09734 0.00000 0.00058 0.00037 0.00095 -3.09638 D15 -3.08959 0.00001 0.00059 0.00037 0.00096 -3.08863 D16 0.08267 0.00001 0.00086 0.00048 0.00134 0.08400 D17 1.89421 -0.00001 -0.00126 -0.00036 -0.00161 1.89259 D18 -2.26085 -0.00002 -0.00123 -0.00020 -0.00143 -2.26228 D19 -0.27449 -0.00002 -0.00145 -0.00028 -0.00174 -0.27623 D20 -1.28607 -0.00002 -0.00154 -0.00046 -0.00200 -1.28806 D21 0.84207 -0.00002 -0.00151 -0.00031 -0.00181 0.84025 D22 2.82842 -0.00002 -0.00173 -0.00039 -0.00212 2.82630 D23 -0.01658 0.00001 -0.00003 -0.00015 -0.00018 -0.01676 D24 3.13390 0.00000 -0.00019 -0.00013 -0.00032 3.13358 D25 3.09447 0.00001 -0.00029 -0.00025 -0.00055 3.09393 D26 -0.03823 0.00000 -0.00046 -0.00023 -0.00069 -0.03892 D27 -2.83430 -0.00002 -0.00058 -0.00057 -0.00115 -2.83545 D28 -0.70671 -0.00001 -0.00007 -0.00044 -0.00052 -0.70723 D29 1.41961 -0.00001 -0.00031 -0.00048 -0.00079 1.41882 D30 0.33821 -0.00002 -0.00031 -0.00046 -0.00077 0.33744 D31 2.46580 -0.00001 0.00020 -0.00034 -0.00014 2.46566 D32 -1.69107 -0.00001 -0.00005 -0.00037 -0.00041 -1.69148 D33 0.00457 0.00000 -0.00015 -0.00003 -0.00017 0.00440 D34 -3.13563 0.00000 -0.00003 -0.00008 -0.00011 -3.13574 D35 3.13729 0.00001 0.00002 -0.00005 -0.00003 3.13727 D36 -0.00290 0.00000 0.00014 -0.00010 0.00004 -0.00287 D37 -1.10467 0.00001 0.00099 0.00018 0.00117 -1.10350 D38 1.05323 0.00000 0.00102 0.00030 0.00132 1.05455 D39 3.07538 0.00001 0.00109 0.00025 0.00134 3.07672 D40 0.41557 -0.00001 -0.00027 0.00026 -0.00001 0.41556 D41 2.39835 -0.00001 -0.00036 0.00017 -0.00019 2.39816 D42 2.59284 0.00000 0.00013 0.00023 0.00036 2.59320 D43 -1.70756 -0.00001 0.00004 0.00013 0.00018 -1.70738 D44 -1.72354 0.00000 -0.00011 0.00031 0.00020 -1.72334 D45 0.25924 -0.00001 -0.00019 0.00021 0.00002 0.25926 D46 0.46588 0.00000 -0.00015 -0.00018 -0.00032 0.46556 D47 -1.43299 -0.00001 -0.00035 -0.00019 -0.00055 -1.43354 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004192 0.001800 NO RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-1.863665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.891477 1.444011 0.059598 2 6 0 -3.698319 2.148243 0.231882 3 6 0 -2.471148 1.473166 0.208665 4 6 0 -2.436994 0.078999 0.010098 5 6 0 -3.642163 -0.618387 -0.180436 6 6 0 -4.860869 0.061150 -0.152896 7 1 0 -0.688039 2.057119 1.321472 8 1 0 -5.843634 1.970732 0.084949 9 1 0 -3.722804 3.226966 0.382801 10 6 0 -1.178451 2.226386 0.343468 11 6 0 -1.148432 -0.655578 0.040459 12 1 0 -3.627719 -1.694566 -0.342258 13 1 0 -5.791106 -0.487192 -0.295950 14 1 0 -1.222354 -1.655763 -0.425526 15 8 0 -0.297222 1.830325 -0.714567 16 16 0 0.226399 0.237053 -0.798639 17 8 0 1.357269 0.044018 0.112399 18 1 0 -0.850730 -0.855079 1.094127 19 1 0 -1.286701 3.317392 0.178157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396155 0.000000 3 C 2.425090 1.400791 0.000000 4 C 2.808949 2.433495 1.408651 0.000000 5 C 2.423198 2.797749 2.428429 1.405376 0.000000 6 C 1.399427 2.419821 2.799158 2.429415 1.395627 7 H 4.431378 3.202701 2.181471 2.948135 4.259214 8 H 1.088431 2.157656 3.411238 3.897366 3.408878 9 H 2.156197 1.089504 2.161661 3.420806 3.887220 10 C 3.805162 2.523548 1.502192 2.511243 3.799617 11 C 4.291740 3.794730 2.511857 1.483549 2.503772 12 H 3.407233 3.886103 3.416972 2.165067 1.088373 13 H 2.159929 3.406447 3.888414 3.415305 2.156041 14 H 4.827671 4.586180 3.428101 2.162063 2.644180 15 O 4.675013 3.544615 2.388697 2.858480 4.179727 16 S 5.327849 4.485313 3.133592 2.787956 4.009953 17 O 6.403873 5.477317 4.087604 3.795803 5.051618 18 H 4.762741 4.227549 2.971619 2.136318 3.077764 19 H 4.064237 2.680615 2.192035 3.440728 4.600777 6 7 8 9 10 6 C 0.000000 7 H 4.854912 0.000000 8 H 2.160764 5.302510 0.000000 9 H 3.406546 3.385179 2.482894 0.000000 10 C 4.300562 1.107089 4.679330 2.734308 0.000000 11 C 3.785932 3.035075 5.380002 4.671053 2.898005 12 H 2.153847 5.048253 4.304323 4.975563 4.673650 13 H 1.089258 5.927129 2.487818 4.305061 5.389708 14 H 4.032482 4.137993 5.896464 5.544969 3.957823 15 O 4.926696 2.085575 5.605500 3.858682 1.432782 16 S 5.131103 2.940018 6.374298 5.092306 2.689881 17 O 6.223819 3.114116 7.454260 6.000951 3.353506 18 H 4.298344 2.925585 5.825182 5.041615 3.188466 19 H 4.846379 1.803844 4.752665 2.446355 1.108756 11 12 13 14 15 11 C 0.000000 12 H 2.715297 0.000000 13 H 4.657891 2.477930 0.000000 14 H 1.105882 2.407119 4.717610 0.000000 15 O 2.733923 4.863711 5.977365 3.618318 0.000000 16 S 1.841476 4.335166 6.081742 2.412644 1.679215 17 O 2.602527 5.299009 7.179707 3.135773 2.571402 18 H 1.112944 3.237223 5.145383 1.757426 3.284683 19 H 3.977760 5.556161 5.915176 5.010074 1.996846 16 17 18 19 16 S 0.000000 17 O 1.464964 0.000000 18 H 2.436293 2.578260 0.000000 19 H 3.568206 4.208311 4.294017 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168663 0.455906 -0.086945 2 6 0 -2.060114 1.284381 0.097440 3 6 0 -0.779335 0.731264 0.223465 4 6 0 -0.605399 -0.665321 0.163507 5 6 0 -1.725082 -1.489809 -0.040483 6 6 0 -2.998188 -0.931066 -0.162069 7 1 0 0.853400 1.581927 1.393665 8 1 0 -4.163242 0.888634 -0.177727 9 1 0 -2.192558 2.364917 0.141264 10 6 0 0.426559 1.614514 0.372689 11 6 0 0.737541 -1.266688 0.352680 12 1 0 -1.601998 -2.569770 -0.096064 13 1 0 -3.861850 -1.577066 -0.314565 14 1 0 0.789493 -2.307190 -0.018309 15 8 0 1.418512 1.211574 -0.579432 16 16 0 2.087493 -0.324950 -0.473027 17 8 0 3.157597 -0.325454 0.527471 18 1 0 0.969899 -1.340993 1.438559 19 1 0 0.234180 2.670711 0.095601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254375 0.6885598 0.5672885 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0987112139 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000092 0.000009 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677632272E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017234 0.000041734 -0.000001178 2 6 -0.000016186 0.000002881 0.000005468 3 6 -0.000043697 -0.000073324 -0.000008852 4 6 0.000001060 0.000078814 0.000001713 5 6 -0.000035714 -0.000006476 -0.000005708 6 6 0.000018150 -0.000042523 -0.000005259 7 1 -0.000009806 0.000007247 -0.000010724 8 1 -0.000006824 -0.000003803 0.000003845 9 1 0.000006071 -0.000000803 0.000002143 10 6 0.000058465 0.000008682 0.000008872 11 6 0.000045015 -0.000004099 0.000013469 12 1 0.000006167 0.000001223 -0.000002230 13 1 -0.000005018 0.000003387 0.000000035 14 1 -0.000006136 -0.000014223 -0.000000399 15 8 -0.000006414 -0.000029097 -0.000001459 16 16 -0.000006179 0.000028206 0.000000286 17 8 -0.000008292 -0.000002596 -0.000000678 18 1 -0.000004945 0.000001471 -0.000001243 19 1 -0.000002950 0.000003300 0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078814 RMS 0.000022079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048003 RMS 0.000009578 Search for a local minimum. Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 DE= -1.97D-07 DEPred=-1.86D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.03D-03 DXMaxT set to 2.68D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00105 0.00671 0.00821 0.01366 0.01982 Eigenvalues --- 0.02114 0.02156 0.02281 0.02563 0.02680 Eigenvalues --- 0.02886 0.04432 0.04790 0.06743 0.07325 Eigenvalues --- 0.08030 0.10196 0.10891 0.11107 0.11496 Eigenvalues --- 0.13215 0.15828 0.16006 0.16109 0.16207 Eigenvalues --- 0.16848 0.19830 0.21937 0.22025 0.22929 Eigenvalues --- 0.23656 0.25412 0.26037 0.27674 0.30340 Eigenvalues --- 0.32225 0.33578 0.33688 0.33757 0.33893 Eigenvalues --- 0.36719 0.37583 0.41504 0.42609 0.46882 Eigenvalues --- 0.49082 0.50133 0.53690 0.55947 0.66985 Eigenvalues --- 0.72208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.38299976D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02777 0.01541 0.00309 -0.09286 0.04658 Iteration 1 RMS(Cart)= 0.00034337 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63835 -0.00001 0.00001 -0.00001 0.00000 2.63835 R2 2.64453 0.00003 0.00001 0.00005 0.00006 2.64459 R3 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R4 2.64711 0.00000 -0.00001 0.00001 0.00000 2.64711 R5 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R6 2.66196 -0.00005 0.00001 -0.00004 -0.00003 2.66194 R7 2.83873 0.00004 -0.00001 0.00006 0.00005 2.83878 R8 2.65578 0.00002 -0.00001 0.00003 0.00002 2.65580 R9 2.80350 0.00003 -0.00001 0.00005 0.00003 2.80353 R10 2.63735 -0.00001 0.00001 -0.00002 -0.00001 2.63734 R11 2.05673 0.00000 0.00000 0.00000 0.00000 2.05672 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.09210 -0.00001 0.00000 -0.00003 -0.00003 2.09206 R14 2.70757 -0.00001 0.00001 -0.00002 -0.00001 2.70756 R15 2.09525 0.00000 0.00001 0.00001 0.00002 2.09526 R16 2.08981 0.00001 -0.00001 0.00003 0.00002 2.08984 R17 3.47989 -0.00001 -0.00002 -0.00002 -0.00004 3.47985 R18 2.10316 0.00000 0.00000 -0.00001 -0.00001 2.10315 R19 3.17326 -0.00003 0.00001 -0.00001 0.00000 3.17325 R20 2.76838 -0.00001 -0.00002 0.00000 -0.00002 2.76836 A1 2.09264 0.00000 0.00001 0.00000 0.00000 2.09265 A2 2.09513 0.00001 0.00000 0.00003 0.00003 2.09516 A3 2.09540 0.00000 0.00000 -0.00003 -0.00003 2.09537 A4 2.09850 0.00000 -0.00001 -0.00002 -0.00003 2.09847 A5 2.09128 0.00001 0.00000 0.00004 0.00004 2.09133 A6 2.09340 0.00000 0.00000 -0.00002 -0.00001 2.09339 A7 2.09503 0.00001 0.00000 0.00003 0.00003 2.09506 A8 2.10685 -0.00001 0.00005 0.00000 0.00004 2.10690 A9 2.08064 -0.00001 -0.00005 -0.00003 -0.00008 2.08056 A10 2.08225 0.00000 0.00002 -0.00001 0.00001 2.08225 A11 2.10393 0.00000 -0.00008 0.00002 -0.00006 2.10387 A12 2.09659 -0.00001 0.00007 -0.00001 0.00005 2.09665 A13 2.09965 0.00000 -0.00002 -0.00001 -0.00002 2.09963 A14 2.09375 0.00000 0.00001 -0.00003 -0.00002 2.09373 A15 2.08975 0.00001 0.00001 0.00003 0.00004 2.08979 A16 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A17 2.09291 0.00000 0.00000 -0.00003 -0.00003 2.09288 A18 2.09214 0.00001 0.00000 0.00002 0.00002 2.09216 A19 1.96471 0.00000 0.00000 0.00002 0.00002 1.96473 A20 1.90118 0.00000 -0.00001 -0.00003 -0.00005 1.90113 A21 1.97794 0.00000 0.00001 -0.00003 -0.00003 1.97792 A22 1.91520 0.00000 0.00000 0.00005 0.00005 1.91525 A23 1.90224 0.00000 0.00001 -0.00002 0.00000 1.90223 A24 1.79461 0.00000 -0.00001 0.00001 0.00000 1.79462 A25 1.96183 0.00000 0.00005 -0.00004 0.00001 1.96184 A26 1.98136 -0.00001 -0.00014 -0.00002 -0.00016 1.98120 A27 1.91821 0.00000 0.00004 -0.00003 0.00002 1.91822 A28 1.87162 0.00000 0.00008 0.00005 0.00013 1.87175 A29 1.82832 0.00000 -0.00005 0.00001 -0.00004 1.82828 A30 1.89503 0.00001 0.00002 0.00003 0.00005 1.89508 A31 2.08408 0.00000 0.00010 -0.00005 0.00006 2.08414 A32 1.77655 0.00000 -0.00004 -0.00001 -0.00006 1.77649 A33 1.80193 -0.00001 0.00001 0.00000 0.00000 1.80193 A34 1.91198 0.00000 0.00000 -0.00001 -0.00001 1.91197 D1 -0.01326 0.00000 -0.00001 0.00002 0.00001 -0.01325 D2 3.12613 0.00000 0.00005 0.00006 0.00011 3.12624 D3 3.13434 0.00000 -0.00003 -0.00007 -0.00010 3.13424 D4 -0.00945 0.00000 0.00003 -0.00003 0.00000 -0.00945 D5 0.01070 0.00000 0.00001 0.00006 0.00008 0.01078 D6 -3.13235 0.00000 -0.00001 0.00003 0.00002 -3.13233 D7 -3.13690 0.00000 0.00003 0.00015 0.00019 -3.13671 D8 0.00323 0.00000 0.00001 0.00012 0.00013 0.00337 D9 0.00077 0.00000 -0.00001 -0.00013 -0.00014 0.00063 D10 3.10298 0.00000 -0.00008 -0.00016 -0.00024 3.10274 D11 -3.13862 0.00000 -0.00006 -0.00018 -0.00024 -3.13886 D12 -0.03641 0.00000 -0.00014 -0.00020 -0.00034 -0.03675 D13 0.01417 0.00000 0.00002 0.00016 0.00018 0.01435 D14 -3.09638 0.00000 0.00003 0.00019 0.00022 -3.09617 D15 -3.08863 0.00000 0.00009 0.00019 0.00028 -3.08835 D16 0.08400 0.00000 0.00010 0.00021 0.00032 0.08432 D17 1.89259 0.00000 0.00018 -0.00013 0.00005 1.89264 D18 -2.26228 0.00000 0.00017 -0.00007 0.00010 -2.26218 D19 -0.27623 0.00000 0.00016 -0.00010 0.00006 -0.27617 D20 -1.28806 0.00000 0.00011 -0.00015 -0.00005 -1.28811 D21 0.84025 0.00000 0.00010 -0.00010 0.00000 0.84025 D22 2.82630 0.00000 0.00008 -0.00012 -0.00004 2.82626 D23 -0.01676 0.00000 -0.00001 -0.00008 -0.00009 -0.01685 D24 3.13358 0.00000 -0.00001 -0.00010 -0.00012 3.13346 D25 3.09393 0.00000 -0.00003 -0.00010 -0.00013 3.09380 D26 -0.03892 0.00000 -0.00003 -0.00013 -0.00016 -0.03908 D27 -2.83545 -0.00001 -0.00064 -0.00008 -0.00072 -2.83617 D28 -0.70723 -0.00001 -0.00060 -0.00006 -0.00066 -0.70789 D29 1.41882 0.00000 -0.00064 -0.00005 -0.00069 1.41813 D30 0.33744 0.00000 -0.00062 -0.00006 -0.00068 0.33675 D31 2.46566 0.00000 -0.00059 -0.00003 -0.00062 2.46504 D32 -1.69148 0.00000 -0.00062 -0.00003 -0.00065 -1.69213 D33 0.00440 0.00000 0.00000 -0.00003 -0.00004 0.00436 D34 -3.13574 0.00000 0.00002 0.00000 0.00002 -3.13572 D35 3.13727 0.00000 0.00000 -0.00001 -0.00001 3.13726 D36 -0.00287 0.00000 0.00002 0.00003 0.00005 -0.00282 D37 -1.10350 -0.00001 0.00026 -0.00021 0.00005 -1.10345 D38 1.05455 0.00000 0.00025 -0.00017 0.00008 1.05463 D39 3.07672 0.00000 0.00026 -0.00016 0.00010 3.07682 D40 0.41556 0.00000 0.00080 -0.00018 0.00061 0.41617 D41 2.39816 0.00000 0.00078 -0.00020 0.00059 2.39875 D42 2.59320 0.00000 0.00083 -0.00020 0.00062 2.59382 D43 -1.70738 0.00000 0.00081 -0.00022 0.00059 -1.70679 D44 -1.72334 0.00000 0.00082 -0.00016 0.00066 -1.72268 D45 0.25926 0.00000 0.00080 -0.00017 0.00063 0.25989 D46 0.46556 0.00000 -0.00066 0.00030 -0.00035 0.46521 D47 -1.43354 0.00001 -0.00064 0.00031 -0.00033 -1.43387 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001756 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.827608D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4087 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5022 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4835 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1071 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1059 -DE/DX = 0.0 ! ! R17 R(11,16) 1.8415 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1129 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8997 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.042 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0575 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.235 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8218 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9431 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0362 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7138 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2121 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3041 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5461 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1259 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.301 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9633 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7338 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2143 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9149 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8707 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.5698 -DE/DX = 0.0 ! ! A20 A(3,10,15) 108.9294 -DE/DX = 0.0 ! ! A21 A(3,10,19) 113.3278 -DE/DX = 0.0 ! ! A22 A(7,10,15) 109.7326 -DE/DX = 0.0 ! ! A23 A(7,10,19) 108.9902 -DE/DX = 0.0 ! ! A24 A(15,10,19) 102.8237 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.4044 -DE/DX = 0.0 ! ! A26 A(4,11,16) 113.5234 -DE/DX = 0.0 ! ! A27 A(4,11,18) 109.9053 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.236 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.7549 -DE/DX = 0.0 ! ! A30 A(16,11,18) 108.5772 -DE/DX = 0.0 ! ! A31 A(10,15,16) 119.4089 -DE/DX = 0.0 ! ! A32 A(11,16,15) 101.789 -DE/DX = 0.0 ! ! A33 A(11,16,17) 103.2431 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5482 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7599 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.1141 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5844 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5416 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6133 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4704 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7311 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1853 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.044 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.7875 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8299 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.0863 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8119 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.4097 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.9655 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8129 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 108.4375 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -129.6191 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -15.8267 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -73.8006 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 48.1428 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 161.9353 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9601 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5408 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.269 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.23 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -162.4594 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -40.5211 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 81.2923 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 19.3337 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 141.272 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -96.9146 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2519 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.6645 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.7521 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1643 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -63.226 -DE/DX = 0.0 ! ! D38 D(7,10,15,16) 60.4212 -DE/DX = 0.0 ! ! D39 D(19,10,15,16) 176.2828 -DE/DX = 0.0 ! ! D40 D(4,11,16,15) 23.8097 -DE/DX = 0.0 ! ! D41 D(4,11,16,17) 137.4045 -DE/DX = 0.0 ! ! D42 D(14,11,16,15) 148.5793 -DE/DX = 0.0 ! ! D43 D(14,11,16,17) -97.8259 -DE/DX = 0.0 ! ! D44 D(18,11,16,15) -98.7404 -DE/DX = 0.0 ! ! D45 D(18,11,16,17) 14.8544 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 26.6747 -DE/DX = 0.0 ! ! D47 D(10,15,16,17) -82.1358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.891477 1.444011 0.059598 2 6 0 -3.698319 2.148243 0.231882 3 6 0 -2.471148 1.473166 0.208665 4 6 0 -2.436994 0.078999 0.010098 5 6 0 -3.642163 -0.618387 -0.180436 6 6 0 -4.860869 0.061150 -0.152896 7 1 0 -0.688039 2.057119 1.321472 8 1 0 -5.843634 1.970732 0.084949 9 1 0 -3.722804 3.226966 0.382801 10 6 0 -1.178451 2.226386 0.343468 11 6 0 -1.148432 -0.655578 0.040459 12 1 0 -3.627719 -1.694566 -0.342258 13 1 0 -5.791106 -0.487192 -0.295950 14 1 0 -1.222354 -1.655763 -0.425526 15 8 0 -0.297222 1.830325 -0.714567 16 16 0 0.226399 0.237053 -0.798639 17 8 0 1.357269 0.044018 0.112399 18 1 0 -0.850730 -0.855079 1.094127 19 1 0 -1.286701 3.317392 0.178157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396155 0.000000 3 C 2.425090 1.400791 0.000000 4 C 2.808949 2.433495 1.408651 0.000000 5 C 2.423198 2.797749 2.428429 1.405376 0.000000 6 C 1.399427 2.419821 2.799158 2.429415 1.395627 7 H 4.431378 3.202701 2.181471 2.948135 4.259214 8 H 1.088431 2.157656 3.411238 3.897366 3.408878 9 H 2.156197 1.089504 2.161661 3.420806 3.887220 10 C 3.805162 2.523548 1.502192 2.511243 3.799617 11 C 4.291740 3.794730 2.511857 1.483549 2.503772 12 H 3.407233 3.886103 3.416972 2.165067 1.088373 13 H 2.159929 3.406447 3.888414 3.415305 2.156041 14 H 4.827671 4.586180 3.428101 2.162063 2.644180 15 O 4.675013 3.544615 2.388697 2.858480 4.179727 16 S 5.327849 4.485313 3.133592 2.787956 4.009953 17 O 6.403873 5.477317 4.087604 3.795803 5.051618 18 H 4.762741 4.227549 2.971619 2.136318 3.077764 19 H 4.064237 2.680615 2.192035 3.440728 4.600777 6 7 8 9 10 6 C 0.000000 7 H 4.854912 0.000000 8 H 2.160764 5.302510 0.000000 9 H 3.406546 3.385179 2.482894 0.000000 10 C 4.300562 1.107089 4.679330 2.734308 0.000000 11 C 3.785932 3.035075 5.380002 4.671053 2.898005 12 H 2.153847 5.048253 4.304323 4.975563 4.673650 13 H 1.089258 5.927129 2.487818 4.305061 5.389708 14 H 4.032482 4.137993 5.896464 5.544969 3.957823 15 O 4.926696 2.085575 5.605500 3.858682 1.432782 16 S 5.131103 2.940018 6.374298 5.092306 2.689881 17 O 6.223819 3.114116 7.454260 6.000951 3.353506 18 H 4.298344 2.925585 5.825182 5.041615 3.188466 19 H 4.846379 1.803844 4.752665 2.446355 1.108756 11 12 13 14 15 11 C 0.000000 12 H 2.715297 0.000000 13 H 4.657891 2.477930 0.000000 14 H 1.105882 2.407119 4.717610 0.000000 15 O 2.733923 4.863711 5.977365 3.618318 0.000000 16 S 1.841476 4.335166 6.081742 2.412644 1.679215 17 O 2.602527 5.299009 7.179707 3.135773 2.571402 18 H 1.112944 3.237223 5.145383 1.757426 3.284683 19 H 3.977760 5.556161 5.915176 5.010074 1.996846 16 17 18 19 16 S 0.000000 17 O 1.464964 0.000000 18 H 2.436293 2.578260 0.000000 19 H 3.568206 4.208311 4.294017 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168663 0.455906 -0.086945 2 6 0 -2.060114 1.284381 0.097440 3 6 0 -0.779335 0.731264 0.223465 4 6 0 -0.605399 -0.665321 0.163507 5 6 0 -1.725082 -1.489809 -0.040483 6 6 0 -2.998188 -0.931066 -0.162069 7 1 0 0.853400 1.581927 1.393665 8 1 0 -4.163242 0.888634 -0.177727 9 1 0 -2.192558 2.364917 0.141264 10 6 0 0.426559 1.614514 0.372689 11 6 0 0.737541 -1.266688 0.352680 12 1 0 -1.601998 -2.569770 -0.096064 13 1 0 -3.861850 -1.577066 -0.314565 14 1 0 0.789493 -2.307190 -0.018309 15 8 0 1.418512 1.211574 -0.579432 16 16 0 2.087493 -0.324950 -0.473027 17 8 0 3.157597 -0.325454 0.527471 18 1 0 0.969899 -1.340993 1.438559 19 1 0 0.234180 2.670711 0.095601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254375 0.6885598 0.5672885 ********************************************************************** 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 -- -1.16075 -1.11125 -1.07099 -1.00382 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80695 -0.78786 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62091 -0.60931 -0.58626 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52808 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47523 -0.46835 -0.45468 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01079 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12388 0.13385 0.15741 Alpha virt. eigenvalues -- 0.16470 0.16926 0.17406 0.17634 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20469 0.20767 Alpha virt. eigenvalues -- 0.20973 0.21364 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166752 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125079 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100459 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904245 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207612 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111140 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861590 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851097 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020742 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611943 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846407 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854126 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.811363 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558801 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779686 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703567 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790839 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.845414 Mulliken charges: 1 1 C -0.166752 2 C -0.125079 3 C -0.100459 4 C 0.095755 5 C -0.207612 6 C -0.111140 7 H 0.138410 8 H 0.150862 9 H 0.148903 10 C -0.020742 11 C -0.611943 12 H 0.153593 13 H 0.145874 14 H 0.188637 15 O -0.558801 16 S 1.220314 17 O -0.703567 18 H 0.209161 19 H 0.154586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015891 2 C 0.023824 3 C -0.100459 4 C 0.095755 5 C -0.054019 6 C 0.034734 10 C 0.272255 11 C -0.214145 15 O -0.558801 16 S 1.220314 17 O -0.703567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9709 Y= -0.9226 Z= -0.8336 Tot= 4.1611 N-N= 3.410987112139D+02 E-N=-6.104150639647D+02 KE=-3.436842871300D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|AT3815|02-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.8914769266,1.4440111116,0.0595984469|C,-3.6983 189273,2.1482425463,0.2318822245|C,-2.4711482013,1.4731656679,0.208665 2539|C,-2.4369939201,0.0789985928,0.0100982598|C,-3.6421626181,-0.6183 874629,-0.1804358869|C,-4.8608694974,0.061149885,-0.1528962896|H,-0.68 80390326,2.0571186195,1.3214716846|H,-5.8436344735,1.9707324972,0.0849 485968|H,-3.7228036129,3.2269656353,0.3828012725|C,-1.1784507871,2.226 3861677,0.3434680172|C,-1.1484316319,-0.6555782636,0.0404589502|H,-3.6 277192771,-1.6945661363,-0.3422577817|H,-5.7911061583,-0.4871922221,-0 .2959498281|H,-1.2223543264,-1.6557630584,-0.4255258529|O,-0.297222058 3,1.830325271,-0.7145665542|S,0.2263986581,0.2370528211,-0.7986390228| O,1.3572688288,0.0440175062,0.1123986685|H,-0.8507300708,-0.855078758, 1.0941274092|H,-1.2867012173,3.3173920997,0.1781574319||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0789678|RMSD=8.722e-009|RMSF=2.208e-005|Dip ole=-1.6087057,-0.1882891,-0.2380428|PG=C01 [X(C8H8O2S1)]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 10:30:40 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.8914769266,1.4440111116,0.0595984469 C,0,-3.6983189273,2.1482425463,0.2318822245 C,0,-2.4711482013,1.4731656679,0.2086652539 C,0,-2.4369939201,0.0789985928,0.0100982598 C,0,-3.6421626181,-0.6183874629,-0.1804358869 C,0,-4.8608694974,0.061149885,-0.1528962896 H,0,-0.6880390326,2.0571186195,1.3214716846 H,0,-5.8436344735,1.9707324972,0.0849485968 H,0,-3.7228036129,3.2269656353,0.3828012725 C,0,-1.1784507871,2.2263861677,0.3434680172 C,0,-1.1484316319,-0.6555782636,0.0404589502 H,0,-3.6277192771,-1.6945661363,-0.3422577817 H,0,-5.7911061583,-0.4871922221,-0.2959498281 H,0,-1.2223543264,-1.6557630584,-0.4255258529 O,0,-0.2972220583,1.830325271,-0.7145665542 S,0,0.2263986581,0.2370528211,-0.7986390228 O,0,1.3572688288,0.0440175062,0.1123986685 H,0,-0.8507300708,-0.855078758,1.0941274092 H,0,-1.2867012173,3.3173920997,0.1781574319 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3994 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4087 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5022 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4835 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1071 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1088 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1059 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.8415 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1129 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8997 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.042 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0575 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.235 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8218 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9431 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0362 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7138 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2121 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3041 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5461 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1259 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.301 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9633 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7338 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2143 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9149 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8707 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.5698 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 108.9294 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 113.3278 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 109.7326 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 108.9902 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 102.8237 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.4044 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 113.5234 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 109.9053 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 107.236 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 104.7549 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 108.5772 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 119.4089 calculate D2E/DX2 analytically ! ! A32 A(11,16,15) 101.789 calculate D2E/DX2 analytically ! ! A33 A(11,16,17) 103.2431 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.5482 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7599 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.1141 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.5844 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.5416 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6133 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4704 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7311 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1853 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.044 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.7875 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8299 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.0863 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8119 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.4097 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.9655 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8129 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 108.4375 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -129.6191 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -15.8267 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -73.8006 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 48.1428 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 161.9353 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9601 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.5408 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.269 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.23 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -162.4594 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -40.5211 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 81.2923 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 19.3337 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 141.272 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -96.9146 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2519 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.6645 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.7521 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1643 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -63.226 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,16) 60.4212 calculate D2E/DX2 analytically ! ! D39 D(19,10,15,16) 176.2828 calculate D2E/DX2 analytically ! ! D40 D(4,11,16,15) 23.8097 calculate D2E/DX2 analytically ! ! D41 D(4,11,16,17) 137.4045 calculate D2E/DX2 analytically ! ! D42 D(14,11,16,15) 148.5793 calculate D2E/DX2 analytically ! ! D43 D(14,11,16,17) -97.8259 calculate D2E/DX2 analytically ! ! D44 D(18,11,16,15) -98.7404 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,17) 14.8544 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 26.6747 calculate D2E/DX2 analytically ! ! D47 D(10,15,16,17) -82.1358 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 -4.891477 1.444011 0.059598 2 6 0 -3.698319 2.148243 0.231882 3 6 0 -2.471148 1.473166 0.208665 4 6 0 -2.436994 0.078999 0.010098 5 6 0 -3.642163 -0.618387 -0.180436 6 6 0 -4.860869 0.061150 -0.152896 7 1 0 -0.688039 2.057119 1.321472 8 1 0 -5.843634 1.970732 0.084949 9 1 0 -3.722804 3.226966 0.382801 10 6 0 -1.178451 2.226386 0.343468 11 6 0 -1.148432 -0.655578 0.040459 12 1 0 -3.627719 -1.694566 -0.342258 13 1 0 -5.791106 -0.487192 -0.295950 14 1 0 -1.222354 -1.655763 -0.425526 15 8 0 -0.297222 1.830325 -0.714567 16 16 0 0.226399 0.237053 -0.798639 17 8 0 1.357269 0.044018 0.112399 18 1 0 -0.850730 -0.855079 1.094127 19 1 0 -1.286701 3.317392 0.178157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396155 0.000000 3 C 2.425090 1.400791 0.000000 4 C 2.808949 2.433495 1.408651 0.000000 5 C 2.423198 2.797749 2.428429 1.405376 0.000000 6 C 1.399427 2.419821 2.799158 2.429415 1.395627 7 H 4.431378 3.202701 2.181471 2.948135 4.259214 8 H 1.088431 2.157656 3.411238 3.897366 3.408878 9 H 2.156197 1.089504 2.161661 3.420806 3.887220 10 C 3.805162 2.523548 1.502192 2.511243 3.799617 11 C 4.291740 3.794730 2.511857 1.483549 2.503772 12 H 3.407233 3.886103 3.416972 2.165067 1.088373 13 H 2.159929 3.406447 3.888414 3.415305 2.156041 14 H 4.827671 4.586180 3.428101 2.162063 2.644180 15 O 4.675013 3.544615 2.388697 2.858480 4.179727 16 S 5.327849 4.485313 3.133592 2.787956 4.009953 17 O 6.403873 5.477317 4.087604 3.795803 5.051618 18 H 4.762741 4.227549 2.971619 2.136318 3.077764 19 H 4.064237 2.680615 2.192035 3.440728 4.600777 6 7 8 9 10 6 C 0.000000 7 H 4.854912 0.000000 8 H 2.160764 5.302510 0.000000 9 H 3.406546 3.385179 2.482894 0.000000 10 C 4.300562 1.107089 4.679330 2.734308 0.000000 11 C 3.785932 3.035075 5.380002 4.671053 2.898005 12 H 2.153847 5.048253 4.304323 4.975563 4.673650 13 H 1.089258 5.927129 2.487818 4.305061 5.389708 14 H 4.032482 4.137993 5.896464 5.544969 3.957823 15 O 4.926696 2.085575 5.605500 3.858682 1.432782 16 S 5.131103 2.940018 6.374298 5.092306 2.689881 17 O 6.223819 3.114116 7.454260 6.000951 3.353506 18 H 4.298344 2.925585 5.825182 5.041615 3.188466 19 H 4.846379 1.803844 4.752665 2.446355 1.108756 11 12 13 14 15 11 C 0.000000 12 H 2.715297 0.000000 13 H 4.657891 2.477930 0.000000 14 H 1.105882 2.407119 4.717610 0.000000 15 O 2.733923 4.863711 5.977365 3.618318 0.000000 16 S 1.841476 4.335166 6.081742 2.412644 1.679215 17 O 2.602527 5.299009 7.179707 3.135773 2.571402 18 H 1.112944 3.237223 5.145383 1.757426 3.284683 19 H 3.977760 5.556161 5.915176 5.010074 1.996846 16 17 18 19 16 S 0.000000 17 O 1.464964 0.000000 18 H 2.436293 2.578260 0.000000 19 H 3.568206 4.208311 4.294017 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168663 0.455906 -0.086945 2 6 0 -2.060114 1.284381 0.097440 3 6 0 -0.779335 0.731264 0.223465 4 6 0 -0.605399 -0.665321 0.163507 5 6 0 -1.725082 -1.489809 -0.040483 6 6 0 -2.998188 -0.931066 -0.162069 7 1 0 0.853400 1.581927 1.393665 8 1 0 -4.163242 0.888634 -0.177727 9 1 0 -2.192558 2.364917 0.141264 10 6 0 0.426559 1.614514 0.372689 11 6 0 0.737541 -1.266688 0.352680 12 1 0 -1.601998 -2.569770 -0.096064 13 1 0 -3.861850 -1.577066 -0.314565 14 1 0 0.789493 -2.307190 -0.018309 15 8 0 1.418512 1.211574 -0.579432 16 16 0 2.087493 -0.324950 -0.473027 17 8 0 3.157597 -0.325454 0.527471 18 1 0 0.969899 -1.340993 1.438559 19 1 0 0.234180 2.670711 0.095601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254375 0.6885598 0.5672885 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0987112139 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\at3815\Year 3 TS labs\Exercise\3\at3815PM6minpdt.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=1902639. 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) = -0.789677632264E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11125 -1.07099 -1.00382 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80695 -0.78786 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62091 -0.60931 -0.58626 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52808 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47523 -0.46835 -0.45468 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01079 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12388 0.13385 0.15741 Alpha virt. eigenvalues -- 0.16470 0.16926 0.17406 0.17634 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20469 0.20767 Alpha virt. eigenvalues -- 0.20973 0.21364 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166752 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125079 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100459 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904245 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207612 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111140 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861590 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851097 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020742 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611943 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846407 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854126 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.811363 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558801 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779686 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703567 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790839 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.845414 Mulliken charges: 1 1 C -0.166752 2 C -0.125079 3 C -0.100459 4 C 0.095755 5 C -0.207612 6 C -0.111140 7 H 0.138410 8 H 0.150862 9 H 0.148903 10 C -0.020742 11 C -0.611943 12 H 0.153593 13 H 0.145874 14 H 0.188637 15 O -0.558801 16 S 1.220314 17 O -0.703567 18 H 0.209161 19 H 0.154586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015891 2 C 0.023824 3 C -0.100459 4 C 0.095755 5 C -0.054019 6 C 0.034734 10 C 0.272255 11 C -0.214145 15 O -0.558801 16 S 1.220314 17 O -0.703567 APT charges: 1 1 C -0.263792 2 C -0.105621 3 C -0.146049 4 C 0.210457 5 C -0.271712 6 C -0.104308 7 H 0.108380 8 H 0.194154 9 H 0.173427 10 C 0.101575 11 C -0.821041 12 H 0.180925 13 H 0.181976 14 H 0.214062 15 O -0.760393 16 S 1.587649 17 O -0.817134 18 H 0.207819 19 H 0.129603 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069639 2 C 0.067807 3 C -0.146049 4 C 0.210457 5 C -0.090786 6 C 0.077668 10 C 0.339558 11 C -0.399161 15 O -0.760393 16 S 1.587649 17 O -0.817134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9709 Y= -0.9226 Z= -0.8336 Tot= 4.1611 N-N= 3.410987112139D+02 E-N=-6.104150639155D+02 KE=-3.436842871445D+01 Exact polarizability: 142.018 -3.482 102.863 8.204 -0.310 38.571 Approx polarizability: 106.388 -5.823 95.502 10.283 -0.288 30.850 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.2225 -0.3850 -0.0741 0.8409 0.9910 1.5275 Low frequencies --- 46.0468 115.6438 147.1081 Diagonal vibrational polarizability: 36.8781106 35.4111564 54.3618003 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.0467 115.6438 147.1081 Red. masses -- 5.4228 4.9172 3.6147 Frc consts -- 0.0068 0.0387 0.0461 IR Inten -- 4.5113 3.4642 5.3448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.19 0.04 0.03 0.03 -0.07 -0.06 0.17 2 6 0.01 0.00 0.10 0.02 0.01 0.20 -0.09 -0.01 0.10 3 6 0.02 -0.02 -0.06 0.02 0.00 0.14 -0.04 0.05 -0.08 4 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 0.06 -0.09 5 6 -0.03 0.01 -0.05 0.04 0.02 -0.16 0.04 0.02 -0.16 6 6 -0.04 0.02 0.11 0.06 0.04 -0.21 0.00 -0.04 -0.03 7 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 -0.17 0.32 -0.11 8 1 -0.02 0.04 0.32 0.04 0.04 0.06 -0.11 -0.11 0.36 9 1 0.03 0.00 0.16 0.02 0.00 0.36 -0.15 -0.02 0.19 10 6 0.02 -0.01 -0.14 0.06 -0.03 -0.01 -0.07 0.10 -0.16 11 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 -0.01 0.09 0.09 12 1 -0.05 0.01 -0.11 0.05 0.03 -0.31 0.10 0.03 -0.28 13 1 -0.06 0.04 0.17 0.08 0.07 -0.42 0.03 -0.07 -0.05 14 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 0.03 0.03 0.27 15 8 0.01 -0.05 -0.15 -0.13 -0.12 -0.19 0.08 0.01 0.04 16 16 0.09 0.01 0.04 -0.04 -0.08 0.01 0.02 -0.02 0.05 17 8 -0.14 0.12 0.29 -0.03 0.20 0.00 0.09 -0.17 -0.02 18 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 -0.10 0.26 0.12 19 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 -0.09 0.04 -0.39 4 5 6 A A A Frequencies -- 236.6544 270.7986 296.5253 Red. masses -- 3.8978 4.8834 5.1613 Frc consts -- 0.1286 0.2110 0.2674 IR Inten -- 13.4449 3.2028 19.9513 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 2 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 3 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 4 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 5 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 6 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 7 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 8 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 9 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 10 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 11 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 12 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 13 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 14 1 -0.05 0.04 -0.27 -0.07 0.04 -0.42 -0.04 -0.14 -0.10 15 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 16 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 17 8 -0.11 -0.21 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 18 1 0.14 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 19 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 7 8 9 A A A Frequencies -- 341.1028 351.3748 431.1283 Red. masses -- 3.8828 4.5225 3.4638 Frc consts -- 0.2662 0.3290 0.3793 IR Inten -- 7.6197 13.0865 39.4002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 2 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 3 6 -0.03 0.17 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 4 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 5 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 6 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 7 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 8 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 9 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 10 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 11 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 12 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 13 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 14 1 -0.23 0.00 -0.37 -0.11 0.05 0.15 0.09 -0.06 0.27 15 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.03 -0.10 0.15 16 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 17 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 18 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 19 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 10 11 12 A A A Frequencies -- 445.6347 468.5830 558.3158 Red. masses -- 3.0405 3.5923 4.0370 Frc consts -- 0.3558 0.4647 0.7414 IR Inten -- 9.9432 0.2439 5.8594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 2 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 3 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 4 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 5 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 6 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 7 1 0.09 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 8 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 9 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 10 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 11 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 12 1 0.01 0.04 -0.21 0.02 0.02 -0.43 -0.04 -0.15 0.26 13 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 14 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 15 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 16 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 17 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 18 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 19 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 13 14 15 A A A Frequencies -- 578.4787 643.4093 692.1919 Red. masses -- 5.4935 7.7106 4.5205 Frc consts -- 1.0831 1.8807 1.2761 IR Inten -- 5.6402 72.2292 23.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.01 0.00 0.03 0.05 -0.14 0.04 0.05 2 6 -0.05 0.28 0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 3 6 -0.18 -0.03 0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 4 6 -0.14 -0.02 0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 5 6 0.08 -0.25 -0.06 0.00 -0.06 0.05 0.06 0.02 0.08 6 6 0.22 0.02 0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 7 1 -0.15 -0.26 -0.07 0.00 0.09 0.00 0.21 0.08 -0.10 8 1 0.09 -0.15 -0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 9 1 -0.01 0.27 0.01 0.06 0.05 -0.32 0.07 0.00 -0.50 10 6 -0.09 -0.19 -0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 11 6 -0.09 0.11 -0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 12 1 0.11 -0.22 -0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 13 1 0.11 0.15 0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 14 1 -0.11 0.16 -0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 15 8 0.09 0.02 -0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 16 -0.02 0.00 0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 17 8 0.01 0.01 -0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 18 1 -0.04 -0.10 -0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 19 1 -0.09 -0.17 -0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 16 17 18 A A A Frequencies -- 742.8091 798.3836 831.0227 Red. masses -- 4.8022 1.2224 5.2329 Frc consts -- 1.5611 0.4591 2.1292 IR Inten -- 26.7666 49.9369 8.1614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 2 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 3 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 4 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 5 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 6 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 7 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 8 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 9 1 0.14 -0.11 0.15 0.03 0.02 -0.34 -0.02 0.14 -0.22 10 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 11 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 12 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 13 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 14 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 15 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 16 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 20 21 A A A Frequencies -- 862.7375 881.2817 902.3628 Red. masses -- 1.7944 2.9495 1.4698 Frc consts -- 0.7869 1.3497 0.7051 IR Inten -- 82.8728 5.0196 11.7141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 0.01 0.00 -0.04 2 6 0.02 -0.07 0.03 -0.08 0.16 0.04 -0.02 0.05 -0.10 3 6 0.03 -0.03 -0.01 -0.06 0.07 0.00 -0.02 0.00 0.02 4 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 0.02 0.00 -0.07 5 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 -0.03 -0.01 0.09 6 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 -0.03 -0.02 0.06 7 1 -0.03 0.07 0.03 0.10 0.00 0.01 0.09 0.18 0.00 8 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 -0.04 -0.05 0.24 9 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 -0.11 0.01 0.53 10 6 -0.01 -0.02 0.02 0.08 0.15 0.02 0.03 -0.02 0.04 11 6 -0.05 0.09 0.17 0.22 -0.02 0.06 0.04 0.01 0.06 12 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 0.06 0.03 -0.54 13 1 0.05 0.03 -0.15 -0.18 0.09 0.04 0.01 0.03 -0.41 14 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 0.11 0.07 -0.13 15 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 16 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 18 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 -0.08 -0.19 0.05 19 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 -0.09 -0.07 -0.13 22 23 24 A A A Frequencies -- 949.1339 971.6110 984.8515 Red. masses -- 1.5611 1.7185 1.7035 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.8000 6.7496 0.7008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.01 -0.01 0.00 0.01 0.01 -0.15 2 6 0.02 -0.04 0.08 0.05 -0.04 -0.09 -0.02 0.00 0.10 3 6 -0.01 0.01 0.04 -0.01 0.01 0.11 0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.11 0.02 0.00 -0.08 0.01 0.01 -0.08 6 6 0.01 0.02 -0.05 -0.01 0.01 0.09 -0.02 -0.02 0.14 7 1 -0.13 -0.33 -0.02 -0.13 -0.46 -0.05 0.03 0.14 0.02 8 1 -0.03 0.02 0.46 0.04 0.07 0.03 -0.08 -0.06 0.57 9 1 0.08 -0.01 -0.38 -0.01 -0.06 0.40 0.04 0.03 -0.40 10 6 -0.05 0.06 -0.07 -0.08 0.08 -0.10 0.03 -0.02 0.03 11 6 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 12 1 0.03 0.02 -0.47 -0.07 -0.03 0.35 -0.02 -0.02 0.28 13 1 -0.03 0.00 0.24 0.05 0.05 -0.43 0.07 0.03 -0.55 14 1 0.08 0.05 -0.08 -0.01 0.01 -0.02 -0.04 -0.01 0.02 15 8 0.01 -0.02 0.02 0.02 -0.03 0.02 -0.01 0.01 -0.01 16 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 18 1 -0.17 -0.11 0.05 -0.01 0.00 0.00 0.07 0.03 -0.02 19 1 0.20 0.16 0.24 0.24 0.21 0.34 -0.07 -0.06 -0.10 25 26 27 A A A Frequencies -- 1048.2170 1068.0069 1084.6837 Red. masses -- 1.8481 6.4674 2.4120 Frc consts -- 1.1964 4.3464 1.6720 IR Inten -- 79.3616 150.7863 78.7343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 0.03 0.03 0.01 2 6 0.06 0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 3 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 4 6 -0.05 -0.08 0.06 0.08 0.10 0.02 0.02 0.00 0.06 5 6 0.08 0.04 -0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 6 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 7 1 -0.09 0.09 0.04 0.29 -0.03 -0.12 0.20 0.01 -0.04 8 1 0.03 0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 9 1 -0.15 -0.01 0.02 0.24 0.06 0.00 0.08 0.03 -0.01 10 6 0.06 -0.04 -0.02 -0.03 0.07 0.01 -0.16 0.10 0.13 11 6 -0.01 -0.02 -0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 12 1 -0.09 0.02 0.08 0.21 0.00 0.04 0.11 0.05 0.07 13 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 14 1 0.60 0.03 -0.04 -0.20 -0.03 0.10 0.52 0.04 -0.06 15 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 16 16 0.05 -0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 17 8 -0.09 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 18 1 -0.65 0.06 0.12 0.10 0.11 -0.03 -0.59 0.06 0.11 19 1 0.10 -0.04 -0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 28 29 30 A A A Frequencies -- 1104.0508 1131.4482 1150.4636 Red. masses -- 2.5068 1.3005 1.4230 Frc consts -- 1.8003 0.9809 1.1097 IR Inten -- 7.1340 20.5678 8.3558 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 -0.09 0.03 -0.01 2 6 0.09 0.00 0.02 0.01 0.00 0.00 0.05 0.08 0.01 3 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 -0.03 -0.01 -0.01 4 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 5 6 0.08 0.03 0.03 0.01 0.01 0.00 0.06 -0.04 0.01 6 6 -0.02 0.11 0.01 0.01 0.03 0.00 -0.08 -0.06 -0.01 7 1 0.09 0.10 0.01 0.68 -0.01 -0.34 0.15 0.03 -0.07 8 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 0.08 0.41 0.03 9 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 0.46 0.13 0.06 10 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 -0.01 0.02 0.00 11 6 -0.04 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 12 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 13 1 0.15 -0.12 0.00 0.03 -0.01 0.00 0.26 -0.51 0.00 14 1 -0.34 0.01 -0.03 0.00 0.01 -0.01 -0.03 0.01 -0.03 15 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 0.01 -0.01 0.00 16 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.50 0.02 -0.11 -0.04 -0.03 0.01 0.12 0.02 -0.03 19 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 -0.07 0.02 0.08 31 32 33 A A A Frequencies -- 1156.8650 1199.9411 1236.7710 Red. masses -- 1.4204 1.1319 1.2292 Frc consts -- 1.1200 0.9602 1.1078 IR Inten -- 9.1212 54.9035 25.8710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.07 0.00 -0.01 3 6 0.00 0.09 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 4 6 -0.02 0.07 0.01 0.02 0.00 0.02 0.06 0.02 0.02 5 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 -0.04 -0.01 -0.01 6 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.03 -0.05 0.00 7 1 0.03 0.00 -0.02 0.00 -0.02 0.01 -0.06 0.00 0.03 8 1 0.23 0.59 0.07 0.03 0.08 0.01 0.22 0.50 0.06 9 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 -0.30 -0.02 -0.04 10 6 -0.04 -0.05 0.01 0.00 0.01 0.01 0.03 0.01 -0.01 11 6 0.05 -0.03 0.00 0.06 0.06 -0.04 0.03 -0.02 0.01 12 1 0.39 -0.04 0.05 -0.20 -0.03 0.00 -0.37 -0.05 -0.04 13 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 0.20 -0.28 0.01 14 1 0.14 -0.06 0.10 -0.34 -0.19 0.56 -0.26 0.07 -0.26 15 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 -0.26 0.33 0.09 19 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 0.03 0.01 0.02 34 35 36 A A A Frequencies -- 1245.9378 1265.1663 1268.6084 Red. masses -- 1.2911 1.2157 1.1293 Frc consts -- 1.1808 1.1465 1.0708 IR Inten -- 29.9454 18.2646 26.3179 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 3 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 4 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 5 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 6 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 7 1 -0.27 -0.11 0.10 0.50 -0.27 -0.21 0.06 0.67 -0.03 8 1 0.00 0.01 0.00 0.12 0.20 0.02 0.07 0.12 0.02 9 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 10 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 11 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 12 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 13 1 0.34 -0.42 0.01 0.04 -0.03 0.00 0.02 0.00 0.00 14 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 15 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 19 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.45 0.17 0.48 37 38 39 A A A Frequencies -- 1272.9594 1294.1975 1354.1871 Red. masses -- 1.8453 1.5735 4.1421 Frc consts -- 1.7618 1.5528 4.4753 IR Inten -- 24.1466 39.7217 5.3351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 2 6 0.02 -0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 3 6 0.05 0.16 0.01 0.09 0.03 0.00 0.20 0.03 0.02 4 6 -0.04 0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 5 6 0.00 -0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 6 6 0.00 -0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 7 1 0.00 0.15 -0.02 0.27 0.01 -0.13 -0.01 -0.09 -0.03 8 1 -0.05 -0.08 -0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 9 1 0.63 0.05 0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 10 6 -0.09 -0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 11 6 0.08 -0.06 0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 12 1 -0.65 -0.12 -0.09 0.34 0.01 0.04 -0.45 -0.15 -0.07 13 1 0.01 -0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 14 1 0.07 0.00 -0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 15 8 0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.05 0.13 0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 19 1 -0.03 -0.03 0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 40 41 42 A A A Frequencies -- 1490.1775 1532.3867 1638.7339 Red. masses -- 4.9343 5.0453 10.4087 Frc consts -- 6.4558 6.9803 16.4688 IR Inten -- 14.7112 38.9551 4.0193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 0.16 0.45 0.05 2 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 -0.15 -0.21 -0.03 3 6 0.26 -0.04 0.03 0.16 0.23 0.03 -0.05 0.38 0.02 4 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 -0.13 -0.47 -0.05 5 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 0.13 0.19 0.03 6 6 0.24 -0.13 0.02 0.01 0.19 0.01 0.07 -0.33 -0.01 7 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 -0.04 0.00 0.02 8 1 0.13 0.52 0.05 0.16 0.15 0.03 -0.07 -0.12 -0.02 9 1 0.04 0.16 0.01 0.46 0.10 0.06 0.09 -0.09 0.00 10 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 -0.03 0.00 11 6 0.08 0.00 0.01 -0.09 0.06 -0.01 0.01 0.03 0.01 12 1 -0.04 0.15 0.00 0.49 0.01 0.06 -0.03 0.08 0.00 13 1 -0.23 0.47 0.00 0.20 -0.13 0.02 -0.11 0.02 -0.01 14 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 -0.23 -0.01 -0.04 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.04 0.00 -0.08 0.01 0.02 -0.03 -0.04 0.01 19 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 -0.17 -0.03 -0.02 43 44 45 A A A Frequencies -- 1649.9050 2652.9585 2655.2719 Red. masses -- 10.9587 1.0843 1.0856 Frc consts -- 17.5762 4.4962 4.5096 IR Inten -- 16.7963 65.7851 89.6915 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.07 0.02 0.13 0.01 0.32 0.28 0.01 0.68 8 1 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 6 -0.03 0.00 -0.01 -0.01 0.02 -0.03 -0.03 0.04 -0.06 11 6 0.03 -0.01 0.01 0.01 0.04 0.07 0.00 -0.02 -0.03 12 1 -0.14 -0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.02 0.04 -0.51 -0.15 -0.02 0.24 0.07 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.02 -0.03 -0.16 0.08 -0.71 0.07 -0.04 0.33 19 1 0.12 0.02 -0.01 0.04 -0.23 0.04 0.08 -0.52 0.10 46 47 48 A A A Frequencies -- 2719.9475 2734.3002 2747.4273 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6265 4.7569 IR Inten -- 60.5137 89.7240 14.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 7 1 0.22 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 8 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 9 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 10 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 14 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 19 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 49 50 51 A A A Frequencies -- 2752.0893 2757.7845 2766.7601 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.5234 213.0991 136.0738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 7 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 8 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 9 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 13 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 14 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 19 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.088942621.037863181.34626 X 0.99998 0.00026 0.00617 Y -0.00031 0.99996 0.00942 Z -0.00616 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42544 0.68856 0.56729 Zero-point vibrational energy 356047.2 (Joules/Mol) 85.09731 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.25 166.39 211.66 340.49 389.62 (Kelvin) 426.63 490.77 505.55 620.30 641.17 674.19 803.29 832.30 925.72 995.91 1068.74 1148.69 1195.65 1241.29 1267.97 1298.30 1365.59 1397.93 1416.98 1508.15 1536.62 1560.62 1588.48 1627.90 1655.26 1664.47 1726.45 1779.44 1792.62 1820.29 1825.24 1831.50 1862.06 1948.37 2144.03 2204.76 2357.77 2373.84 3817.01 3820.34 3913.39 3934.04 3952.93 3959.64 3967.83 3980.75 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100420 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.542 95.815 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.343 Vibration 1 0.595 1.979 4.980 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.371 0.809 Vibration 11 0.826 1.320 0.742 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.645860D-46 -46.189862 -106.356088 Total V=0 0.153754D+17 16.186827 37.271547 Vib (Bot) 0.846103D-60 -60.072577 -138.322220 Vib (Bot) 1 0.449107D+01 0.652350 1.502091 Vib (Bot) 2 0.176888D+01 0.247698 0.570347 Vib (Bot) 3 0.137951D+01 0.139724 0.321726 Vib (Bot) 4 0.829809D+00 -0.081022 -0.186560 Vib (Bot) 5 0.713382D+00 -0.146678 -0.337739 Vib (Bot) 6 0.642600D+00 -0.192059 -0.442233 Vib (Bot) 7 0.543987D+00 -0.264411 -0.608830 Vib (Bot) 8 0.524610D+00 -0.280163 -0.645100 Vib (Bot) 9 0.403790D+00 -0.393844 -0.906860 Vib (Bot) 10 0.386176D+00 -0.413215 -0.951463 Vib (Bot) 11 0.360396D+00 -0.443220 -1.020552 Vib (Bot) 12 0.278834D+00 -0.554655 -1.277140 Vib (Bot) 13 0.263820D+00 -0.578692 -1.332488 Vib (V=0) 0.201424D+03 2.304112 5.305414 Vib (V=0) 1 0.501882D+01 0.700601 1.613194 Vib (V=0) 2 0.233819D+01 0.368880 0.849377 Vib (V=0) 3 0.196732D+01 0.293876 0.676674 Vib (V=0) 4 0.146881D+01 0.166964 0.384449 Vib (V=0) 5 0.137116D+01 0.137087 0.315655 Vib (V=0) 6 0.131421D+01 0.118664 0.273234 Vib (V=0) 7 0.123887D+01 0.093024 0.214196 Vib (V=0) 8 0.122472D+01 0.088036 0.202710 Vib (V=0) 9 0.114269D+01 0.057927 0.133382 Vib (V=0) 10 0.113177D+01 0.053758 0.123782 Vib (V=0) 11 0.111635D+01 0.047800 0.110063 Vib (V=0) 12 0.107249D+01 0.030394 0.069986 Vib (V=0) 13 0.106533D+01 0.027485 0.063287 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891663D+06 5.950201 13.700844 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017231 0.000041728 -0.000001178 2 6 -0.000016180 0.000002882 0.000005470 3 6 -0.000043700 -0.000073320 -0.000008852 4 6 0.000001058 0.000078810 0.000001711 5 6 -0.000035708 -0.000006475 -0.000005708 6 6 0.000018147 -0.000042519 -0.000005259 7 1 -0.000009806 0.000007247 -0.000010724 8 1 -0.000006824 -0.000003803 0.000003845 9 1 0.000006070 -0.000000804 0.000002143 10 6 0.000058466 0.000008681 0.000008873 11 6 0.000045016 -0.000004100 0.000013470 12 1 0.000006167 0.000001222 -0.000002230 13 1 -0.000005018 0.000003387 0.000000035 14 1 -0.000006136 -0.000014223 -0.000000399 15 8 -0.000006415 -0.000029097 -0.000001461 16 16 -0.000006183 0.000028211 0.000000282 17 8 -0.000008289 -0.000002599 -0.000000675 18 1 -0.000004945 0.000001471 -0.000001243 19 1 -0.000002950 0.000003300 0.000001901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078810 RMS 0.000022078 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048000 RMS 0.000009578 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 --- 0.00109 0.00604 0.00681 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06088 0.07071 0.08311 0.08370 0.08940 Eigenvalues --- 0.09099 0.10927 0.11038 0.11094 0.11838 Eigenvalues --- 0.14164 0.14528 0.15188 0.15631 0.16197 Eigenvalues --- 0.16385 0.19370 0.21231 0.24579 0.25088 Eigenvalues --- 0.25229 0.25794 0.26356 0.26461 0.27384 Eigenvalues --- 0.27934 0.28123 0.33882 0.38449 0.40298 Eigenvalues --- 0.48160 0.49185 0.52697 0.53134 0.53608 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 71.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042868 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63835 -0.00001 0.00000 -0.00010 -0.00010 2.63825 R2 2.64453 0.00003 0.00000 0.00016 0.00016 2.64469 R3 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R4 2.64711 0.00000 0.00000 0.00008 0.00008 2.64719 R5 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R6 2.66196 -0.00005 0.00000 -0.00019 -0.00019 2.66178 R7 2.83873 0.00004 0.00000 0.00015 0.00015 2.83888 R8 2.65578 0.00002 0.00000 0.00012 0.00012 2.65590 R9 2.80350 0.00003 0.00000 0.00009 0.00009 2.80359 R10 2.63735 -0.00001 0.00000 -0.00011 -0.00011 2.63724 R11 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.09210 -0.00001 0.00000 -0.00009 -0.00009 2.09201 R14 2.70757 -0.00001 0.00000 -0.00002 -0.00002 2.70755 R15 2.09525 0.00000 0.00000 0.00001 0.00001 2.09525 R16 2.08981 0.00001 0.00000 0.00003 0.00003 2.08984 R17 3.47989 -0.00001 0.00000 -0.00004 -0.00004 3.47985 R18 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 R19 3.17326 -0.00003 0.00000 -0.00012 -0.00012 3.17314 R20 2.76838 -0.00001 0.00000 -0.00001 -0.00001 2.76838 A1 2.09264 0.00000 0.00000 0.00001 0.00001 2.09265 A2 2.09513 0.00001 0.00000 0.00010 0.00010 2.09523 A3 2.09540 0.00000 0.00000 -0.00011 -0.00011 2.09528 A4 2.09850 0.00000 0.00000 -0.00006 -0.00006 2.09843 A5 2.09128 0.00001 0.00000 0.00012 0.00012 2.09141 A6 2.09340 0.00000 0.00000 -0.00006 -0.00006 2.09334 A7 2.09503 0.00001 0.00000 0.00007 0.00007 2.09510 A8 2.10685 -0.00001 0.00000 -0.00001 -0.00001 2.10684 A9 2.08064 -0.00001 0.00000 -0.00007 -0.00007 2.08057 A10 2.08225 0.00000 0.00000 0.00001 0.00001 2.08226 A11 2.10393 0.00000 0.00000 -0.00002 -0.00002 2.10391 A12 2.09659 -0.00001 0.00000 0.00001 0.00001 2.09660 A13 2.09965 0.00000 0.00000 -0.00005 -0.00005 2.09960 A14 2.09375 0.00000 0.00000 -0.00008 -0.00008 2.09368 A15 2.08975 0.00001 0.00000 0.00012 0.00012 2.08987 A16 2.09814 0.00000 0.00000 0.00001 0.00001 2.09815 A17 2.09291 0.00000 0.00000 -0.00011 -0.00011 2.09280 A18 2.09214 0.00001 0.00000 0.00010 0.00010 2.09224 A19 1.96471 0.00000 0.00000 0.00005 0.00005 1.96476 A20 1.90118 0.00000 0.00000 -0.00012 -0.00012 1.90105 A21 1.97794 0.00000 0.00000 -0.00007 -0.00007 1.97787 A22 1.91520 0.00000 0.00000 0.00010 0.00010 1.91530 A23 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A24 1.79461 0.00000 0.00000 0.00005 0.00005 1.79466 A25 1.96183 0.00000 0.00000 0.00002 0.00002 1.96184 A26 1.98136 -0.00001 0.00000 -0.00018 -0.00018 1.98117 A27 1.91821 0.00000 0.00000 -0.00005 -0.00005 1.91816 A28 1.87162 0.00000 0.00000 0.00018 0.00018 1.87180 A29 1.82832 0.00000 0.00000 -0.00002 -0.00002 1.82830 A30 1.89503 0.00001 0.00000 0.00008 0.00008 1.89511 A31 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A32 1.77655 0.00000 0.00000 -0.00010 -0.00010 1.77646 A33 1.80193 -0.00001 0.00000 -0.00005 -0.00005 1.80188 A34 1.91198 0.00000 0.00000 0.00007 0.00007 1.91205 D1 -0.01326 0.00000 0.00000 -0.00002 -0.00002 -0.01328 D2 3.12613 0.00000 0.00000 -0.00004 -0.00004 3.12609 D3 3.13434 0.00000 0.00000 -0.00010 -0.00010 3.13424 D4 -0.00945 0.00000 0.00000 -0.00012 -0.00012 -0.00957 D5 0.01070 0.00000 0.00000 0.00017 0.00017 0.01087 D6 -3.13235 0.00000 0.00000 0.00014 0.00014 -3.13221 D7 -3.13690 0.00000 0.00000 0.00025 0.00025 -3.13665 D8 0.00323 0.00000 0.00000 0.00022 0.00022 0.00345 D9 0.00077 0.00000 0.00000 -0.00026 -0.00026 0.00051 D10 3.10298 0.00000 0.00000 -0.00045 -0.00045 3.10252 D11 -3.13862 0.00000 0.00000 -0.00024 -0.00024 -3.13886 D12 -0.03641 0.00000 0.00000 -0.00044 -0.00044 -0.03685 D13 0.01417 0.00000 0.00000 0.00039 0.00039 0.01456 D14 -3.09638 0.00000 0.00000 0.00051 0.00051 -3.09587 D15 -3.08863 0.00000 0.00000 0.00058 0.00058 -3.08805 D16 0.08400 0.00000 0.00000 0.00070 0.00070 0.08471 D17 1.89259 0.00000 0.00000 -0.00017 -0.00017 1.89243 D18 -2.26228 0.00000 0.00000 -0.00009 -0.00009 -2.26237 D19 -0.27623 0.00000 0.00000 -0.00014 -0.00014 -0.27637 D20 -1.28806 0.00000 0.00000 -0.00036 -0.00036 -1.28842 D21 0.84025 0.00000 0.00000 -0.00028 -0.00028 0.83997 D22 2.82630 0.00000 0.00000 -0.00034 -0.00034 2.82597 D23 -0.01676 0.00000 0.00000 -0.00024 -0.00024 -0.01700 D24 3.13358 0.00000 0.00000 -0.00025 -0.00025 3.13333 D25 3.09393 0.00000 0.00000 -0.00036 -0.00036 3.09356 D26 -0.03892 0.00000 0.00000 -0.00037 -0.00037 -0.03930 D27 -2.83545 -0.00001 0.00000 -0.00087 -0.00087 -2.83632 D28 -0.70723 -0.00001 0.00000 -0.00076 -0.00076 -0.70799 D29 1.41882 0.00000 0.00000 -0.00082 -0.00082 1.41800 D30 0.33744 0.00000 0.00000 -0.00075 -0.00075 0.33669 D31 2.46566 0.00000 0.00000 -0.00064 -0.00064 2.46502 D32 -1.69148 0.00000 0.00000 -0.00070 -0.00070 -1.69218 D33 0.00440 0.00000 0.00000 -0.00004 -0.00004 0.00436 D34 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D35 3.13727 0.00000 0.00000 -0.00003 -0.00003 3.13724 D36 -0.00287 0.00000 0.00000 0.00001 0.00001 -0.00286 D37 -1.10350 -0.00001 0.00000 -0.00019 -0.00019 -1.10369 D38 1.05455 0.00000 0.00000 -0.00014 -0.00014 1.05441 D39 3.07672 0.00000 0.00000 -0.00008 -0.00008 3.07664 D40 0.41556 0.00000 0.00000 0.00032 0.00032 0.41588 D41 2.39816 0.00000 0.00000 0.00034 0.00034 2.39850 D42 2.59320 0.00000 0.00000 0.00035 0.00035 2.59355 D43 -1.70738 0.00000 0.00000 0.00037 0.00037 -1.70701 D44 -1.72334 0.00000 0.00000 0.00045 0.00045 -1.72290 D45 0.25926 0.00000 0.00000 0.00047 0.00047 0.25973 D46 0.46556 0.00000 0.00000 0.00011 0.00011 0.46567 D47 -1.43354 0.00001 0.00000 0.00018 0.00018 -1.43336 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001942 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-4.311361D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8O2S1|AT3815|02-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-4.8914769266,1.4440111116,0.0595984469|C,-3 .6983189273,2.1482425463,0.2318822245|C,-2.4711482013,1.4731656679,0.2 086652539|C,-2.4369939201,0.0789985928,0.0100982598|C,-3.6421626181,-0 .6183874629,-0.1804358869|C,-4.8608694974,0.061149885,-0.1528962896|H, -0.6880390326,2.0571186195,1.3214716846|H,-5.8436344735,1.9707324972,0 .0849485968|H,-3.7228036129,3.2269656353,0.3828012725|C,-1.1784507871, 2.2263861677,0.3434680172|C,-1.1484316319,-0.6555782636,0.0404589502|H ,-3.6277192771,-1.6945661363,-0.3422577817|H,-5.7911061583,-0.48719222 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 10:30:45 2017.