Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.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 -0.65923 -1.52655 1.27482 C -0.08591 -1.62285 -0.11641 C 1.03887 -0.59389 -0.24732 C 0.58331 0.77445 0.10833 C -0.85511 0.79503 0.63465 C -1.02895 -0.29241 1.65481 H 2.56382 -1.93744 -0.88223 H -0.76535 -2.42606 1.86294 H 0.18874 -2.64665 -0.43913 C 2.27145 -0.92742 -0.62958 C 1.31191 1.88425 -0.04031 H -1.17676 1.78915 0.9931 H -1.4902 -0.04223 2.60317 H 0.96366 2.87006 0.22963 S -1.62556 -0.75391 -0.45467 O -2.10342 0.80337 0.0009 O -2.66301 -1.67078 -0.24721 H 3.08246 -0.21757 -0.72004 H 2.31681 1.88795 -0.43804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 estimate D2E/DX2 ! ! R2 R(1,6) 1.3432 estimate D2E/DX2 ! ! R3 R(1,8) 1.0799 estimate D2E/DX2 ! ! R4 R(2,3) 1.53 estimate D2E/DX2 ! ! R5 R(2,9) 1.108 estimate D2E/DX2 ! ! R6 R(2,15) 1.8 estimate D2E/DX2 ! ! R7 R(3,4) 1.4854 estimate D2E/DX2 ! ! R8 R(3,10) 1.3329 estimate D2E/DX2 ! ! R9 R(4,5) 1.5318 estimate D2E/DX2 ! ! R10 R(4,11) 1.3359 estimate D2E/DX2 ! ! R11 R(5,6) 1.5012 estimate D2E/DX2 ! ! R12 R(5,12) 1.1046 estimate D2E/DX2 ! ! R13 R(5,16) 1.4 estimate D2E/DX2 ! ! R14 R(6,13) 1.0838 estimate D2E/DX2 ! ! R15 R(7,10) 1.0814 estimate D2E/DX2 ! ! R16 R(10,18) 1.0816 estimate D2E/DX2 ! ! R17 R(11,14) 1.0798 estimate D2E/DX2 ! ! R18 R(11,19) 1.0808 estimate D2E/DX2 ! ! R19 R(15,16) 1.6915 estimate D2E/DX2 ! ! R20 R(15,17) 1.4 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.1109 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.1209 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.745 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.3917 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.9607 estimate D2E/DX2 ! ! A6 A(1,2,15) 79.4743 estimate D2E/DX2 ! ! A7 A(3,2,9) 114.4718 estimate D2E/DX2 ! ! A8 A(3,2,15) 106.7426 estimate D2E/DX2 ! ! A9 A(9,2,15) 127.1087 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.9359 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.4156 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.6469 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.4969 estimate D2E/DX2 ! ! A14 A(3,4,11) 124.8463 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.6306 estimate D2E/DX2 ! ! A16 A(4,5,6) 109.4213 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.3911 estimate D2E/DX2 ! ! A18 A(4,5,16) 132.9867 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.4337 estimate D2E/DX2 ! ! A20 A(6,5,16) 102.0456 estimate D2E/DX2 ! ! A21 A(12,5,16) 83.2173 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1964 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.2231 estimate D2E/DX2 ! ! A24 A(5,6,13) 118.4703 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.4168 estimate D2E/DX2 ! ! A26 A(3,10,18) 123.5844 estimate D2E/DX2 ! ! A27 A(7,10,18) 112.9988 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.6917 estimate D2E/DX2 ! ! A29 A(4,11,19) 123.43 estimate D2E/DX2 ! ! A30 A(14,11,19) 112.877 estimate D2E/DX2 ! ! A31 A(2,15,16) 129.4563 estimate D2E/DX2 ! ! A32 A(2,15,17) 106.8491 estimate D2E/DX2 ! ! A33 A(16,15,17) 110.7135 estimate D2E/DX2 ! ! A34 A(5,16,15) 82.2144 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 52.317 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -178.1677 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -51.9829 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -129.3341 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 0.1813 estimate D2E/DX2 ! ! D6 D(8,1,2,15) 126.3661 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.6457 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 177.754 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -176.5772 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.4689 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -54.2525 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 125.3157 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 175.9607 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -4.4711 estimate D2E/DX2 ! ! D15 D(15,2,3,4) 29.9503 estimate D2E/DX2 ! ! D16 D(15,2,3,10) -150.4815 estimate D2E/DX2 ! ! D17 D(1,2,15,16) 66.8331 estimate D2E/DX2 ! ! D18 D(1,2,15,17) -69.8776 estimate D2E/DX2 ! ! D19 D(3,2,15,16) -39.3808 estimate D2E/DX2 ! ! D20 D(3,2,15,17) -176.0915 estimate D2E/DX2 ! ! D21 D(9,2,15,16) -179.736 estimate D2E/DX2 ! ! D22 D(9,2,15,17) 43.5534 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 5.109 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -173.0649 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -174.4424 estimate D2E/DX2 ! ! D26 D(10,3,4,11) 7.3837 estimate D2E/DX2 ! ! D27 D(2,3,10,7) 0.595 estimate D2E/DX2 ! ! D28 D(2,3,10,18) -179.4425 estimate D2E/DX2 ! ! D29 D(4,3,10,7) -179.8979 estimate D2E/DX2 ! ! D30 D(4,3,10,18) 0.0646 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 46.8137 estimate D2E/DX2 ! ! D32 D(3,4,5,12) 174.5442 estimate D2E/DX2 ! ! D33 D(3,4,5,16) -82.3195 estimate D2E/DX2 ! ! D34 D(11,4,5,6) -134.9657 estimate D2E/DX2 ! ! D35 D(11,4,5,12) -7.2352 estimate D2E/DX2 ! ! D36 D(11,4,5,16) 95.901 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -179.6625 estimate D2E/DX2 ! ! D38 D(3,4,11,19) -0.106 estimate D2E/DX2 ! ! D39 D(5,4,11,14) 2.3408 estimate D2E/DX2 ! ! D40 D(5,4,11,19) -178.1027 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -52.5299 estimate D2E/DX2 ! ! D42 D(4,5,6,13) 131.0862 estimate D2E/DX2 ! ! D43 D(12,5,6,1) 179.7634 estimate D2E/DX2 ! ! D44 D(12,5,6,13) 3.3796 estimate D2E/DX2 ! ! D45 D(16,5,6,1) 92.0058 estimate D2E/DX2 ! ! D46 D(16,5,6,13) -84.378 estimate D2E/DX2 ! ! D47 D(4,5,16,15) 67.4595 estimate D2E/DX2 ! ! D48 D(6,5,16,15) -64.1219 estimate D2E/DX2 ! ! D49 D(12,5,16,15) -176.7115 estimate D2E/DX2 ! ! D50 D(2,15,16,5) -1.9656 estimate D2E/DX2 ! ! D51 D(17,15,16,5) 133.479 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659231 -1.526551 1.274819 2 6 0 -0.085913 -1.622851 -0.116413 3 6 0 1.038866 -0.593885 -0.247322 4 6 0 0.583308 0.774455 0.108334 5 6 0 -0.855108 0.795031 0.634651 6 6 0 -1.028952 -0.292410 1.654815 7 1 0 2.563824 -1.937444 -0.882229 8 1 0 -0.765355 -2.426055 1.862943 9 1 0 0.188735 -2.646650 -0.439134 10 6 0 2.271447 -0.927415 -0.629584 11 6 0 1.311912 1.884255 -0.040312 12 1 0 -1.176756 1.789154 0.993096 13 1 0 -1.490197 -0.042228 2.603175 14 1 0 0.963663 2.870063 0.229632 15 16 0 -1.625563 -0.753910 -0.454671 16 8 0 -2.103422 0.803372 0.000900 17 8 0 -2.663013 -1.670784 -0.247211 18 1 0 3.082463 -0.217566 -0.720035 19 1 0 2.316812 1.887954 -0.438041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507811 0.000000 3 C 2.463800 1.530044 0.000000 4 C 2.863428 2.499089 1.485388 0.000000 5 C 2.416180 2.646112 2.508805 1.531820 0.000000 6 C 1.343203 2.407622 2.825754 2.475719 1.501161 7 H 3.899971 2.776067 2.129262 3.501151 4.632109 8 H 1.079935 2.241568 3.326451 3.891119 3.448500 9 H 2.216146 1.108036 2.230103 3.487029 3.753370 10 C 3.546067 2.510801 1.332900 2.508126 3.786879 11 C 4.153140 3.776175 2.501716 1.335895 2.517530 12 H 3.367655 3.750030 3.482311 2.215907 1.104636 13 H 2.158298 3.444785 3.850431 3.345239 2.231463 14 H 4.801710 4.626838 3.497439 2.133297 2.788858 15 S 2.126478 1.800000 2.677272 2.744447 2.044368 16 O 3.022764 3.157636 3.447886 2.689033 1.400000 17 O 2.520421 2.580863 3.855337 4.079731 3.182208 18 H 4.437697 3.518209 2.131047 2.813552 4.285439 19 H 4.842475 4.266413 2.798043 2.131535 3.522247 6 7 8 9 10 6 C 0.000000 7 H 4.695825 0.000000 8 H 2.159917 4.342596 0.000000 9 H 3.377844 2.518006 2.501701 0.000000 10 C 4.063784 1.081421 4.204852 2.707347 0.000000 11 C 3.618145 4.108709 5.149387 4.685049 3.028768 12 H 2.189207 5.603241 4.323641 4.857181 4.680058 13 H 1.083847 5.672299 2.599225 4.342519 5.038279 14 H 4.000362 5.187376 5.805693 5.610872 4.107236 15 S 2.240281 4.374303 2.984520 2.621905 3.904790 16 O 2.256249 5.484084 3.960660 4.165366 4.746854 17 O 2.861429 5.272019 2.936714 3.020202 5.004768 18 H 4.748605 1.803683 5.133703 3.788537 1.081579 19 H 4.508677 3.859014 5.779702 5.009126 2.822242 11 12 13 14 15 11 C 0.000000 12 H 2.696376 0.000000 13 H 4.307108 2.458568 0.000000 14 H 1.079798 2.516473 4.487379 0.000000 15 S 3.969933 2.960512 3.142489 4.506167 0.000000 16 O 3.582529 1.677775 2.804090 3.705475 1.691456 17 O 5.336773 3.964655 3.486028 5.830905 1.400000 18 H 2.830994 5.010258 5.655412 3.863241 4.745903 19 H 1.080753 3.776630 5.240984 1.800372 4.745740 16 17 18 19 16 O 0.000000 17 O 2.548754 0.000000 18 H 5.334367 5.945242 0.000000 19 H 4.572468 6.123699 2.258087 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673110 -0.860831 1.275722 2 6 0 -0.045003 -1.375168 0.005120 3 6 0 1.370315 -0.803370 -0.099570 4 6 0 1.379182 0.678399 0.003681 5 6 0 -0.006824 1.252702 0.312931 6 6 0 -0.631900 0.472521 1.432789 7 1 0 2.395532 -2.655517 -0.328121 8 1 0 -1.132016 -1.562381 1.956525 9 1 0 -0.108516 -2.472205 -0.137079 10 6 0 2.444029 -1.577636 -0.255364 11 6 0 2.452972 1.450311 -0.185376 12 1 0 -0.000614 2.343452 0.487421 13 1 0 -1.062989 1.017609 2.264514 14 1 0 2.439376 2.526673 -0.100384 15 16 0 -1.158836 -0.127546 -0.660323 16 8 0 -1.115300 1.554464 -0.487208 17 8 0 -2.461039 -0.610050 -0.482954 18 1 0 3.453235 -1.194521 -0.322742 19 1 0 3.430114 1.060741 -0.433277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8347147 1.0650102 0.8495189 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 355.7423723208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.141556762019 A.U. after 21 cycles NFock= 20 Conv=0.45D-08 -V/T= 1.0041 ********************************************************************** 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 -- -1.25718 -1.15113 -1.08387 -1.02705 -0.97718 Alpha occ. eigenvalues -- -0.89029 -0.87242 -0.79998 -0.77395 -0.71946 Alpha occ. eigenvalues -- -0.64804 -0.64105 -0.62042 -0.59777 -0.57508 Alpha occ. eigenvalues -- -0.57069 -0.53313 -0.52481 -0.50480 -0.50288 Alpha occ. eigenvalues -- -0.48868 -0.47169 -0.44768 -0.43724 -0.40928 Alpha occ. eigenvalues -- -0.40357 -0.38211 -0.36609 -0.28140 Alpha virt. eigenvalues -- -0.02742 -0.01312 -0.00006 0.03699 0.04980 Alpha virt. eigenvalues -- 0.06372 0.08936 0.10446 0.12031 0.12417 Alpha virt. eigenvalues -- 0.13039 0.14106 0.16669 0.18749 0.19160 Alpha virt. eigenvalues -- 0.19927 0.19998 0.20374 0.20673 0.21156 Alpha virt. eigenvalues -- 0.21383 0.21929 0.22872 0.23017 0.24923 Alpha virt. eigenvalues -- 0.25483 0.26299 0.29724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.100528 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.546277 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.882752 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.020826 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.015109 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.330736 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834438 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825428 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.798566 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.395700 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.312135 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792681 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.808664 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838851 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.608584 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.573859 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.640739 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838005 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.836121 Mulliken charges: 1 1 C -0.100528 2 C -0.546277 3 C 0.117248 4 C -0.020826 5 C -0.015109 6 C -0.330736 7 H 0.165562 8 H 0.174572 9 H 0.201434 10 C -0.395700 11 C -0.312135 12 H 0.207319 13 H 0.191336 14 H 0.161149 15 S 1.391416 16 O -0.573859 17 O -0.640739 18 H 0.161995 19 H 0.163879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074044 2 C -0.344842 3 C 0.117248 4 C -0.020826 5 C 0.192210 6 C -0.139401 10 C -0.068143 11 C 0.012892 15 S 1.391416 16 O -0.573859 17 O -0.640739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4131 Y= -0.1806 Z= 0.9256 Tot= 3.5410 N-N= 3.557423723208D+02 E-N=-6.385783130243D+02 KE=-3.470549346998D+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 0.039891014 -0.028652628 0.033354194 2 6 0.050091771 -0.003126983 0.040911922 3 6 -0.015714314 -0.014891131 -0.003896056 4 6 -0.011333483 -0.001689513 -0.021230995 5 6 0.046590256 0.083354738 0.080415660 6 6 0.012086814 0.002013038 0.049297129 7 1 -0.000245341 0.000709943 0.000323846 8 1 -0.001399668 -0.002767135 0.002225844 9 1 -0.007149534 0.009946225 -0.004025024 10 6 0.002243449 0.000410522 -0.001321699 11 6 -0.004522826 -0.002545774 0.002879133 12 1 0.027522920 0.030833458 0.030270737 13 1 0.000047220 0.000148989 0.000781694 14 1 -0.001060546 0.000942545 -0.000832610 15 16 -0.052543277 -0.012534912 -0.169981683 16 8 -0.027450616 -0.014070798 -0.047361148 17 8 -0.057942248 -0.046587404 0.006679177 18 1 -0.000405229 -0.000756742 0.000153909 19 1 0.001293638 -0.000736437 0.001355970 ------------------------------------------------------------------- Cartesian Forces: Max 0.169981683 RMS 0.035139840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094922079 RMS 0.026730775 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00773 0.01027 0.01090 0.01294 0.01535 Eigenvalues --- 0.01737 0.01943 0.02838 0.02937 0.02937 Eigenvalues --- 0.02976 0.02976 0.03451 0.04557 0.06034 Eigenvalues --- 0.07044 0.07857 0.08673 0.13139 0.15488 Eigenvalues --- 0.15960 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18205 0.20142 0.22564 0.24973 Eigenvalues --- 0.24999 0.25080 0.27820 0.28224 0.29055 Eigenvalues --- 0.30178 0.32033 0.32809 0.33175 0.34492 Eigenvalues --- 0.35533 0.35804 0.35823 0.35904 0.36002 Eigenvalues --- 0.36019 0.43193 0.50791 0.58135 0.58826 Eigenvalues --- 1.22235 RFO step: Lambda=-1.85188631D-01 EMin= 7.72660379D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.06187384 RMS(Int)= 0.00284453 Iteration 2 RMS(Cart)= 0.00283833 RMS(Int)= 0.00123255 Iteration 3 RMS(Cart)= 0.00001287 RMS(Int)= 0.00123252 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00123252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84935 0.03428 0.00000 0.03589 0.03650 2.88585 R2 2.53829 0.03760 0.00000 0.02628 0.02445 2.56273 R3 2.04078 0.00365 0.00000 0.00355 0.00355 2.04433 R4 2.89136 -0.00365 0.00000 -0.00561 -0.00632 2.88505 R5 2.09389 -0.00979 0.00000 -0.01011 -0.01011 2.08378 R6 3.40151 0.09492 0.00000 0.09978 0.10079 3.50230 R7 2.80698 0.00665 0.00000 0.00790 0.00762 2.81460 R8 2.51882 0.00162 0.00000 0.00111 0.00111 2.51993 R9 2.89472 -0.01842 0.00000 -0.01817 -0.01762 2.87710 R10 2.52448 -0.00466 0.00000 -0.00322 -0.00322 2.52125 R11 2.83678 0.04491 0.00000 0.04715 0.04496 2.88175 R12 2.08746 0.02956 0.00000 0.03030 0.03030 2.11776 R13 2.64562 0.08935 0.00000 0.08492 0.08495 2.73056 R14 2.04817 0.00070 0.00000 0.00068 0.00068 2.04886 R15 2.04359 -0.00081 0.00000 -0.00078 -0.00078 2.04281 R16 2.04389 -0.00081 0.00000 -0.00079 -0.00079 2.04310 R17 2.04052 0.00099 0.00000 0.00097 0.00097 2.04149 R18 2.04233 0.00070 0.00000 0.00068 0.00068 2.04301 R19 3.19639 0.05939 0.00000 0.05603 0.05813 3.25452 R20 2.64562 0.07444 0.00000 0.02802 0.02802 2.67364 A1 2.00906 -0.00182 0.00000 0.00125 0.00243 2.01149 A2 2.07905 0.00111 0.00000 0.00006 -0.00051 2.07855 A3 2.19466 0.00066 0.00000 -0.00141 -0.00207 2.19260 A4 1.89179 -0.02624 0.00000 -0.03650 -0.03677 1.85502 A5 2.00644 -0.00563 0.00000 -0.00204 -0.00255 2.00389 A6 1.38709 0.06711 0.00000 0.10680 0.10920 1.49628 A7 1.99791 0.00760 0.00000 -0.00027 -0.00077 1.99714 A8 1.86301 0.00691 0.00000 0.00882 0.00720 1.87021 A9 2.21847 -0.03766 0.00000 -0.05198 -0.05256 2.16591 A10 1.95365 0.02215 0.00000 0.02292 0.02174 1.97539 A11 2.13656 -0.01035 0.00000 -0.01066 -0.01006 2.12649 A12 2.19295 -0.01180 0.00000 -0.01228 -0.01170 2.18125 A13 1.96344 -0.00285 0.00000 -0.00261 -0.00251 1.96093 A14 2.17898 0.00490 0.00000 0.00577 0.00568 2.18466 A15 2.14031 -0.00187 0.00000 -0.00288 -0.00293 2.13738 A16 1.90976 -0.00319 0.00000 -0.00951 -0.00916 1.90060 A17 1.97905 -0.00583 0.00000 -0.00980 -0.00895 1.97010 A18 2.32106 -0.05591 0.00000 -0.09016 -0.08939 2.23166 A19 1.97979 -0.00090 0.00000 -0.00257 -0.00430 1.97549 A20 1.78103 0.03372 0.00000 0.05136 0.04840 1.82943 A21 1.45242 0.04114 0.00000 0.07805 0.07925 1.53167 A22 2.02801 -0.00580 0.00000 -0.00343 -0.00492 2.02309 A23 2.18556 0.00172 0.00000 0.00056 0.00126 2.18682 A24 2.06770 0.00416 0.00000 0.00281 0.00354 2.07124 A25 2.15403 -0.00027 0.00000 -0.00041 -0.00041 2.15362 A26 2.15695 0.00040 0.00000 0.00062 0.00062 2.15758 A27 1.97220 -0.00014 0.00000 -0.00021 -0.00021 1.97199 A28 2.15883 -0.00006 0.00000 -0.00009 -0.00009 2.15874 A29 2.15426 -0.00052 0.00000 -0.00079 -0.00079 2.15347 A30 1.97007 0.00057 0.00000 0.00087 0.00087 1.97095 A31 2.25944 -0.08355 0.00000 -0.12455 -0.12437 2.13506 A32 1.86487 0.03770 0.00000 0.04475 0.04245 1.90732 A33 1.93231 0.01921 0.00000 0.02620 0.02626 1.95857 A34 1.43491 0.06228 0.00000 0.10509 0.10665 1.54156 D1 0.91310 0.00786 0.00000 0.01596 0.01615 0.92925 D2 -3.10961 -0.00933 0.00000 -0.01810 -0.01780 -3.12742 D3 -0.90727 -0.02212 0.00000 -0.02887 -0.02468 -0.93195 D4 -2.25731 0.00590 0.00000 0.01207 0.01138 -2.24593 D5 0.00316 -0.01128 0.00000 -0.02199 -0.02257 -0.01941 D6 2.20550 -0.02407 0.00000 -0.03276 -0.02945 2.17606 D7 0.02872 -0.01589 0.00000 -0.01988 -0.01928 0.00944 D8 3.10239 -0.01428 0.00000 -0.02069 -0.02128 3.08111 D9 -3.08185 -0.01380 0.00000 -0.01573 -0.01420 -3.09605 D10 -0.00818 -0.01219 0.00000 -0.01654 -0.01619 -0.02437 D11 -0.94688 -0.02063 0.00000 -0.02840 -0.02854 -0.97543 D12 2.18717 -0.02129 0.00000 -0.03142 -0.03143 2.15575 D13 3.07109 0.00370 0.00000 0.00633 0.00614 3.07723 D14 -0.07804 0.00304 0.00000 0.00331 0.00326 -0.07478 D15 0.52273 0.04740 0.00000 0.08062 0.08166 0.60439 D16 -2.62640 0.04674 0.00000 0.07760 0.07877 -2.54763 D17 1.16646 -0.03754 0.00000 -0.08140 -0.07689 1.08957 D18 -1.21959 -0.02047 0.00000 -0.03402 -0.03076 -1.25036 D19 -0.68733 -0.02666 0.00000 -0.06984 -0.06859 -0.75592 D20 -3.07338 -0.00959 0.00000 -0.02246 -0.02246 -3.09584 D21 -3.13698 0.00057 0.00000 -0.01103 -0.01045 3.13575 D22 0.76015 0.01764 0.00000 0.03635 0.03568 0.79583 D23 0.08917 0.01542 0.00000 0.02192 0.02279 0.11196 D24 -3.02055 0.00928 0.00000 0.01203 0.01275 -3.00780 D25 -3.04459 0.01609 0.00000 0.02504 0.02577 -3.01882 D26 0.12887 0.00994 0.00000 0.01515 0.01573 0.14460 D27 0.01039 0.00019 0.00000 0.00137 0.00127 0.01166 D28 -3.13186 0.00044 0.00000 0.00200 0.00190 -3.12996 D29 -3.13981 -0.00041 0.00000 -0.00192 -0.00182 3.14156 D30 0.00113 -0.00015 0.00000 -0.00129 -0.00119 -0.00006 D31 0.81705 -0.00141 0.00000 -0.00411 -0.00321 0.81384 D32 3.04637 -0.00978 0.00000 -0.02299 -0.02304 3.02333 D33 -1.43675 0.00954 0.00000 0.02553 0.02554 -1.41121 D34 -2.35560 0.00472 0.00000 0.00570 0.00670 -2.34890 D35 -0.12628 -0.00365 0.00000 -0.01318 -0.01313 -0.13941 D36 1.67379 0.01567 0.00000 0.03534 0.03545 1.70924 D37 -3.13570 0.00229 0.00000 0.00277 0.00285 -3.13285 D38 -0.00185 0.00183 0.00000 0.00162 0.00170 -0.00015 D39 0.04086 -0.00445 0.00000 -0.00810 -0.00819 0.03267 D40 -3.10848 -0.00492 0.00000 -0.00925 -0.00933 -3.11781 D41 -0.91682 0.00425 0.00000 0.00445 0.00380 -0.91302 D42 2.28789 0.00282 0.00000 0.00528 0.00572 2.29361 D43 3.13746 0.01540 0.00000 0.02739 0.02632 -3.11941 D44 0.05898 0.01396 0.00000 0.02821 0.02824 0.08722 D45 1.60580 -0.04434 0.00000 -0.08040 -0.08218 1.52363 D46 -1.47267 -0.04577 0.00000 -0.07957 -0.08026 -1.55293 D47 1.17739 -0.01543 0.00000 -0.04151 -0.04020 1.13719 D48 -1.11914 0.00398 0.00000 0.00180 0.00393 -1.11521 D49 -3.08420 -0.00122 0.00000 -0.00769 -0.01031 -3.09451 D50 -0.03431 -0.00301 0.00000 0.01390 0.01579 -0.01852 D51 2.32965 -0.01677 0.00000 -0.03204 -0.02873 2.30092 Item Value Threshold Converged? Maximum Force 0.094922 0.000450 NO RMS Force 0.026731 0.000300 NO Maximum Displacement 0.354495 0.001800 NO RMS Displacement 0.062615 0.001200 NO Predicted change in Energy=-8.527893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617816 -1.528309 1.323438 2 6 0 -0.099024 -1.630209 -0.109246 3 6 0 1.014316 -0.593299 -0.236172 4 6 0 0.574659 0.785242 0.116957 5 6 0 -0.842445 0.816523 0.672679 6 6 0 -0.987532 -0.284536 1.717717 7 1 0 2.539292 -1.938837 -0.866647 8 1 0 -0.692613 -2.427042 1.920939 9 1 0 0.186309 -2.646871 -0.426901 10 6 0 2.247860 -0.928506 -0.615903 11 6 0 1.304199 1.890229 -0.046865 12 1 0 -1.138930 1.828006 1.053335 13 1 0 -1.426251 -0.036184 2.677590 14 1 0 0.963865 2.878756 0.225266 15 16 0 -1.681148 -0.795750 -0.594441 16 8 0 -2.084950 0.792388 -0.064535 17 8 0 -2.755545 -1.702353 -0.434802 18 1 0 3.059907 -0.220340 -0.705275 19 1 0 2.303370 1.887625 -0.459729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527125 0.000000 3 C 2.443457 1.526701 0.000000 4 C 2.868817 2.517820 1.489420 0.000000 5 C 2.443806 2.674057 2.502233 1.522495 0.000000 6 C 1.356140 2.436816 2.814322 2.479374 1.524954 7 H 3.864238 2.762176 2.129208 3.499695 4.625763 8 H 1.081814 2.260297 3.305957 3.896036 3.478695 9 H 2.227439 1.102688 2.222415 3.496569 3.776574 10 C 3.511824 2.501390 1.333489 2.504719 3.775654 11 C 4.154308 3.790304 2.507544 1.334190 2.505727 12 H 3.407252 3.793711 3.487407 2.213718 1.120669 13 H 2.171113 3.474032 3.841451 3.351898 2.255572 14 H 4.809358 4.644610 3.502947 2.132139 2.777722 15 S 2.312051 1.853336 2.726696 2.845046 2.215500 16 O 3.076457 3.132870 3.399270 2.665804 1.444952 17 O 2.773371 2.677367 3.934629 4.193188 3.351299 18 H 4.399103 3.510246 2.131572 2.804233 4.266404 19 H 4.835455 4.274283 2.804750 2.129849 3.510806 6 7 8 9 10 6 C 0.000000 7 H 4.674841 0.000000 8 H 2.172236 4.295835 0.000000 9 H 3.399693 2.496240 2.516582 0.000000 10 C 4.040822 1.081006 4.162639 2.690445 0.000000 11 C 3.618754 4.106001 5.147654 4.688217 3.026478 12 H 2.219720 5.603994 4.365475 4.896108 4.674940 13 H 1.084209 5.648649 2.612843 4.365077 5.014223 14 H 4.005219 5.184925 5.811259 5.618049 4.105053 15 S 2.467492 4.380966 3.156810 2.634790 3.931310 16 O 2.353830 5.430155 4.030563 4.137442 4.694542 17 O 3.125606 5.317679 3.214090 3.089771 5.066133 18 H 4.717708 1.802862 5.084087 3.771354 1.081160 19 H 4.504397 3.855263 5.767135 5.004466 2.821005 11 12 13 14 15 11 C 0.000000 12 H 2.680147 0.000000 13 H 4.311505 2.489169 0.000000 14 H 1.080310 2.492292 4.497046 0.000000 15 S 4.052977 3.145355 3.368694 4.601088 0.000000 16 O 3.562569 1.793625 2.939331 3.705697 1.722219 17 O 5.434948 4.158296 3.772284 5.937698 1.414829 18 H 2.823211 4.991860 5.621682 3.855347 4.777132 19 H 1.081114 3.760631 5.239645 1.801619 4.805730 16 17 18 19 16 O 0.000000 17 O 2.609699 0.000000 18 H 5.282587 6.007412 0.000000 19 H 4.540162 6.203321 2.253034 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586834 -0.814486 1.407047 2 6 0 -0.092530 -1.364141 0.070763 3 6 0 1.327045 -0.832864 -0.111903 4 6 0 1.411393 0.652287 -0.037175 5 6 0 0.086157 1.288284 0.359369 6 6 0 -0.488269 0.530338 1.551442 7 1 0 2.273434 -2.724726 -0.354256 8 1 0 -1.006350 -1.497234 2.133810 9 1 0 -0.188944 -2.456550 -0.044433 10 6 0 2.364160 -1.648693 -0.304281 11 6 0 2.500345 1.374718 -0.306132 12 1 0 0.168136 2.391888 0.536100 13 1 0 -0.838176 1.095754 2.407819 14 1 0 2.536876 2.452165 -0.236533 15 16 0 -1.240992 -0.132425 -0.703035 16 8 0 -1.052566 1.565614 -0.485783 17 8 0 -2.577724 -0.551937 -0.505807 18 1 0 3.381816 -1.304658 -0.426436 19 1 0 3.442596 0.940098 -0.609571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7433937 1.0195936 0.8386336 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 351.9316496187 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.009103 -0.016085 0.016278 Ang= 2.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.646644324052E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0019 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 0.016016021 0.002677761 0.010652240 2 6 0.018815285 0.017994250 0.053546718 3 6 -0.013631904 -0.009721852 -0.006442290 4 6 -0.013126577 -0.008362584 -0.018760069 5 6 -0.001816927 0.057995486 0.063535058 6 6 0.008977316 -0.009421618 0.007264930 7 1 0.000020303 0.000477673 0.000153492 8 1 -0.000341766 0.000130869 0.000284142 9 1 -0.008302840 0.007585342 -0.004617957 10 6 0.002045476 0.000134440 -0.001308940 11 6 -0.001825341 -0.001347558 0.002013316 12 1 0.020088389 0.010704945 0.018046993 13 1 0.002165495 0.000107794 -0.001658951 14 1 -0.000969134 0.000777280 -0.000838005 15 16 -0.027199311 -0.005949132 -0.125505391 16 8 0.028817336 -0.034987384 -0.011085223 17 8 -0.030677406 -0.027810496 0.013368213 18 1 -0.000178372 -0.000546179 0.000278905 19 1 0.001123958 -0.000439035 0.001072818 ------------------------------------------------------------------- Cartesian Forces: Max 0.125505391 RMS 0.024452338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062763218 RMS 0.015635081 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.69D-02 DEPred=-8.53D-02 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 5.0454D-01 1.1389D+00 Trust test= 9.02D-01 RLast= 3.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12260933 RMS(Int)= 0.01137382 Iteration 2 RMS(Cart)= 0.01145815 RMS(Int)= 0.00668593 Iteration 3 RMS(Cart)= 0.00024337 RMS(Int)= 0.00668421 Iteration 4 RMS(Cart)= 0.00000320 RMS(Int)= 0.00668421 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00668421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88585 0.00788 0.07300 0.00000 0.07616 2.96201 R2 2.56273 -0.00101 0.04890 0.00000 0.04034 2.60308 R3 2.04433 0.00007 0.00710 0.00000 0.00710 2.05144 R4 2.88505 -0.00860 -0.01263 0.00000 -0.01672 2.86833 R5 2.08378 -0.00781 -0.02021 0.00000 -0.02021 2.06357 R6 3.50230 0.04175 0.20158 0.00000 0.20593 3.70822 R7 2.81460 -0.00197 0.01524 0.00000 0.01336 2.82795 R8 2.51993 0.00198 0.00223 0.00000 0.00223 2.52215 R9 2.87710 -0.01399 -0.03525 0.00000 -0.03227 2.84483 R10 2.52125 -0.00203 -0.00645 0.00000 -0.00645 2.51481 R11 2.88175 0.00577 0.08993 0.00000 0.07932 2.96106 R12 2.11776 0.01048 0.06059 0.00000 0.06059 2.17835 R13 2.73056 0.02165 0.16989 0.00000 0.17086 2.90142 R14 2.04886 -0.00232 0.00137 0.00000 0.00137 2.05023 R15 2.04281 -0.00048 -0.00157 0.00000 -0.00157 2.04124 R16 2.04310 -0.00051 -0.00159 0.00000 -0.00159 2.04151 R17 2.04149 0.00081 0.00193 0.00000 0.00193 2.04342 R18 2.04301 0.00063 0.00137 0.00000 0.00137 2.04437 R19 3.25452 0.02322 0.11627 0.00000 0.12632 3.38084 R20 2.67364 0.04262 0.05605 0.00000 0.05605 2.72968 A1 2.01149 0.00292 0.00486 0.00000 0.00948 2.02097 A2 2.07855 -0.00143 -0.00101 0.00000 -0.00310 2.07544 A3 2.19260 -0.00152 -0.00413 0.00000 -0.00693 2.18567 A4 1.85502 -0.01211 -0.07354 0.00000 -0.07235 1.78268 A5 2.00389 -0.00287 -0.00510 0.00000 -0.00891 1.99499 A6 1.49628 0.04033 0.21839 0.00000 0.22731 1.72359 A7 1.99714 0.00368 -0.00154 0.00000 -0.00535 1.99179 A8 1.87021 0.00708 0.01441 0.00000 0.00478 1.87499 A9 2.16591 -0.02816 -0.10512 0.00000 -0.10704 2.05886 A10 1.97539 0.00927 0.04348 0.00000 0.03603 2.01142 A11 2.12649 -0.00390 -0.02013 0.00000 -0.01636 2.11013 A12 2.18125 -0.00539 -0.02340 0.00000 -0.01972 2.16153 A13 1.96093 -0.00374 -0.00503 0.00000 -0.00485 1.95608 A14 2.18466 0.00367 0.01137 0.00000 0.01113 2.19580 A15 2.13738 0.00019 -0.00585 0.00000 -0.00607 2.13131 A16 1.90060 0.00393 -0.01833 0.00000 -0.01540 1.88520 A17 1.97010 -0.00291 -0.01790 0.00000 -0.01378 1.95632 A18 2.23166 -0.03720 -0.17879 0.00000 -0.17374 2.05792 A19 1.97549 -0.00225 -0.00860 0.00000 -0.01823 1.95726 A20 1.82943 0.01219 0.09680 0.00000 0.07824 1.90767 A21 1.53167 0.02995 0.15850 0.00000 0.16382 1.69549 A22 2.02309 -0.00258 -0.00985 0.00000 -0.01813 2.00496 A23 2.18682 0.00099 0.00253 0.00000 0.00641 2.19323 A24 2.07124 0.00167 0.00708 0.00000 0.01101 2.08225 A25 2.15362 0.00005 -0.00082 0.00000 -0.00082 2.15279 A26 2.15758 0.00020 0.00124 0.00000 0.00124 2.15882 A27 1.97199 -0.00024 -0.00042 0.00000 -0.00042 1.97157 A28 2.15874 -0.00019 -0.00017 0.00000 -0.00017 2.15857 A29 2.15347 -0.00018 -0.00159 0.00000 -0.00159 2.15188 A30 1.97095 0.00037 0.00174 0.00000 0.00174 1.97269 A31 2.13506 -0.06276 -0.24875 0.00000 -0.24433 1.89073 A32 1.90732 0.01652 0.08490 0.00000 0.07056 1.97788 A33 1.95857 0.01658 0.05252 0.00000 0.05441 2.01298 A34 1.54156 0.05158 0.21330 0.00000 0.21868 1.76025 D1 0.92925 0.00363 0.03229 0.00000 0.03313 0.96238 D2 -3.12742 -0.00339 -0.03561 0.00000 -0.03325 3.12251 D3 -0.93195 -0.01503 -0.04936 0.00000 -0.02670 -0.95865 D4 -2.24593 0.00263 0.02276 0.00000 0.01894 -2.22699 D5 -0.01941 -0.00439 -0.04514 0.00000 -0.04744 -0.06685 D6 2.17606 -0.01603 -0.05890 0.00000 -0.04089 2.13517 D7 0.00944 -0.00987 -0.03857 0.00000 -0.03464 -0.02520 D8 3.08111 -0.00851 -0.04256 0.00000 -0.04532 3.03579 D9 -3.09605 -0.00881 -0.02839 0.00000 -0.01955 -3.11560 D10 -0.02437 -0.00745 -0.03238 0.00000 -0.03023 -0.05460 D11 -0.97543 -0.00788 -0.05708 0.00000 -0.05763 -1.03305 D12 2.15575 -0.00958 -0.06285 0.00000 -0.06234 2.09341 D13 3.07723 0.00294 0.01228 0.00000 0.01061 3.08785 D14 -0.07478 0.00124 0.00651 0.00000 0.00590 -0.06888 D15 0.60439 0.03428 0.16331 0.00000 0.16616 0.77055 D16 -2.54763 0.03258 0.15754 0.00000 0.16145 -2.38618 D17 1.08957 -0.02388 -0.15378 0.00000 -0.12746 0.96210 D18 -1.25036 -0.00179 -0.06152 0.00000 -0.04475 -1.29510 D19 -0.75592 -0.02335 -0.13718 0.00000 -0.12759 -0.88350 D20 -3.09584 -0.00127 -0.04492 0.00000 -0.04487 -3.14071 D21 3.13575 -0.00573 -0.02090 0.00000 -0.01660 3.11915 D22 0.79583 0.01636 0.07136 0.00000 0.06612 0.86195 D23 0.11196 0.01163 0.04559 0.00000 0.04945 0.16142 D24 -3.00780 0.00583 0.02551 0.00000 0.02909 -2.97871 D25 -3.01882 0.01338 0.05154 0.00000 0.05428 -2.96454 D26 0.14460 0.00758 0.03146 0.00000 0.03392 0.17852 D27 0.01166 0.00085 0.00254 0.00000 0.00185 0.01351 D28 -3.12996 0.00117 0.00380 0.00000 0.00311 -3.12685 D29 3.14156 -0.00097 -0.00363 0.00000 -0.00294 3.13862 D30 -0.00006 -0.00064 -0.00237 0.00000 -0.00168 -0.00174 D31 0.81384 -0.00604 -0.00642 0.00000 -0.00122 0.81262 D32 3.02333 -0.00808 -0.04609 0.00000 -0.04588 2.97745 D33 -1.41121 0.00743 0.05108 0.00000 0.05190 -1.35931 D34 -2.34890 -0.00036 0.01339 0.00000 0.01853 -2.33037 D35 -0.13941 -0.00241 -0.02627 0.00000 -0.02613 -0.16554 D36 1.70924 0.01310 0.07090 0.00000 0.07164 1.78088 D37 -3.13285 0.00211 0.00570 0.00000 0.00583 -3.12702 D38 -0.00015 0.00191 0.00340 0.00000 0.00353 0.00338 D39 0.03267 -0.00421 -0.01637 0.00000 -0.01650 0.01617 D40 -3.11781 -0.00441 -0.01867 0.00000 -0.01880 -3.13661 D41 -0.91302 0.00597 0.00760 0.00000 0.00403 -0.90899 D42 2.29361 0.00472 0.01144 0.00000 0.01408 2.30769 D43 -3.11941 0.00838 0.05263 0.00000 0.04615 -3.07326 D44 0.08722 0.00713 0.05648 0.00000 0.05620 0.14342 D45 1.52363 -0.03017 -0.16436 0.00000 -0.17327 1.35035 D46 -1.55293 -0.03142 -0.16051 0.00000 -0.16323 -1.71616 D47 1.13719 -0.01053 -0.08041 0.00000 -0.07295 1.06424 D48 -1.11521 0.00452 0.00786 0.00000 0.01871 -1.09649 D49 -3.09451 -0.00215 -0.02062 0.00000 -0.03550 -3.13001 D50 -0.01852 0.00280 0.03157 0.00000 0.04172 0.02320 D51 2.30092 -0.02128 -0.05746 0.00000 -0.04028 2.26064 Item Value Threshold Converged? Maximum Force 0.062763 0.000450 NO RMS Force 0.015635 0.000300 NO Maximum Displacement 0.759626 0.001800 NO RMS Displacement 0.127857 0.001200 NO Predicted change in Energy=-3.556349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536375 -1.518500 1.421248 2 6 0 -0.137904 -1.634972 -0.090201 3 6 0 0.958360 -0.592324 -0.212558 4 6 0 0.551994 0.805041 0.136316 5 6 0 -0.819093 0.857578 0.755712 6 6 0 -0.899572 -0.260885 1.850163 7 1 0 2.476872 -1.947551 -0.837496 8 1 0 -0.551668 -2.416695 2.030742 9 1 0 0.163568 -2.637906 -0.399529 10 6 0 2.191686 -0.935531 -0.589986 11 6 0 1.281732 1.900317 -0.060723 12 1 0 -1.062624 1.900653 1.181718 13 1 0 -1.290773 -0.015900 2.832011 14 1 0 0.958613 2.894125 0.217161 15 16 0 -1.762647 -0.875805 -0.886773 16 8 0 -2.033703 0.743717 -0.176547 17 8 0 -2.895820 -1.770212 -0.836779 18 1 0 3.008206 -0.233787 -0.679099 19 1 0 2.266672 1.885170 -0.507974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567426 0.000000 3 C 2.400283 1.517854 0.000000 4 C 2.869572 2.545767 1.496488 0.000000 5 C 2.483670 2.718895 2.489800 1.505421 0.000000 6 C 1.377489 2.496651 2.795815 2.486064 1.566927 7 H 3.790207 2.737373 2.129100 3.497175 4.611990 8 H 1.085574 2.297976 3.262040 3.896986 3.523929 9 H 2.249048 1.091992 2.202511 3.505979 3.810330 10 C 3.439074 2.483142 1.334666 2.499138 3.753789 11 C 4.146091 3.809791 2.518111 1.330779 2.483413 12 H 3.467697 3.869565 3.499045 2.213645 1.152734 13 H 2.194807 3.534095 3.828873 3.366973 2.301405 14 H 4.812076 4.670068 3.512832 2.129823 2.756411 15 S 2.691423 1.962307 2.817589 3.038012 2.567619 16 O 3.148423 3.042970 3.277002 2.605278 1.535366 17 O 3.275518 2.860378 4.078207 4.412058 3.708651 18 H 4.315785 3.494014 2.132622 2.788735 4.230600 19 H 4.812894 4.283447 2.817255 2.126479 3.489240 6 7 8 9 10 6 C 0.000000 7 H 4.633436 0.000000 8 H 2.191155 4.197493 0.000000 9 H 3.441164 2.453524 2.542974 0.000000 10 C 3.995666 1.080175 4.072843 2.654734 0.000000 11 C 3.616679 4.103392 5.135385 4.686209 3.024924 12 H 2.268403 5.604814 4.429606 4.960082 4.666198 13 H 1.084934 5.602831 2.636688 4.408274 4.968229 14 H 4.009194 5.182590 5.811612 5.622790 4.103439 15 S 2.934935 4.373167 3.514641 2.655694 3.965904 16 O 2.530421 5.293871 4.129982 4.038948 4.565601 17 O 3.671883 5.375618 3.759742 3.209975 5.161425 18 H 4.654958 1.801220 4.978055 3.734958 1.080320 19 H 4.493492 3.852599 5.735343 4.989291 2.822888 11 12 13 14 15 11 C 0.000000 12 H 2.653237 0.000000 13 H 4.319443 2.539428 0.000000 14 H 1.081332 2.450052 4.512807 0.000000 15 S 4.202078 3.532338 3.845966 4.778734 0.000000 16 O 3.513296 2.031349 3.190671 3.705835 1.789063 17 O 5.614890 4.572766 4.371933 6.141944 1.444487 18 H 2.813805 4.958844 5.554871 3.845510 4.818335 19 H 1.081837 3.733566 5.236888 1.804115 4.899172 16 17 18 19 16 O 0.000000 17 O 2.738428 0.000000 18 H 5.160322 6.102703 0.000000 19 H 4.461613 6.334134 2.251473 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357001 -0.666933 1.667387 2 6 0 -0.193094 -1.305656 0.245420 3 6 0 1.219509 -0.894738 -0.128185 4 6 0 1.466832 0.580753 -0.163283 5 6 0 0.309457 1.361957 0.399296 6 6 0 -0.120869 0.687843 1.746756 7 1 0 1.968368 -2.875060 -0.353134 8 1 0 -0.684351 -1.294800 2.490245 9 1 0 -0.367505 -2.383168 0.213893 10 6 0 2.155228 -1.811601 -0.383387 11 6 0 2.562541 1.175740 -0.628457 12 1 0 0.564372 2.478071 0.533835 13 1 0 -0.276673 1.306738 2.624126 14 1 0 2.710505 2.246896 -0.625228 15 16 0 -1.424914 -0.144696 -0.747274 16 8 0 -0.927529 1.554412 -0.489623 17 8 0 -2.816383 -0.428306 -0.482849 18 1 0 3.176463 -1.570250 -0.640134 19 1 0 3.403120 0.633675 -1.040721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5920465 0.9339849 0.8175891 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 345.5892960828 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997995 0.031098 -0.041174 0.036649 Ang= 7.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.115784470827E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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 -0.009584958 0.032799876 -0.018166342 2 6 -0.020370700 0.036388706 0.061049226 3 6 -0.009742623 -0.000342001 -0.012800219 4 6 -0.011799332 -0.017507578 -0.012903467 5 6 -0.049523349 0.014907348 0.030121843 6 6 0.005926094 -0.021493967 -0.041843512 7 1 0.000450790 0.000081937 -0.000163308 8 1 0.000790077 0.004004446 -0.003466577 9 1 -0.008440282 0.002177940 -0.004016568 10 6 0.002070195 0.000086354 -0.001398389 11 6 0.003434648 0.001491231 -0.000004800 12 1 0.005295736 -0.017655853 -0.004021421 13 1 0.004559565 0.000208822 -0.005630430 14 1 -0.000673619 0.000420388 -0.000881828 15 16 0.012337262 0.015927297 -0.031110770 16 8 0.071860791 -0.049425773 0.029418778 17 8 0.002487273 -0.001987515 0.014815746 18 1 0.000232470 -0.000231630 0.000590466 19 1 0.000689962 0.000149973 0.000411574 ------------------------------------------------------------------- Cartesian Forces: Max 0.071860791 RMS 0.020644494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059503376 RMS 0.011839465 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00803 0.01073 0.01272 0.01294 0.01714 Eigenvalues --- 0.01755 0.02015 0.02937 0.02937 0.02976 Eigenvalues --- 0.02976 0.04246 0.04852 0.05466 0.06059 Eigenvalues --- 0.07748 0.08141 0.09537 0.11791 0.13294 Eigenvalues --- 0.15911 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17155 0.18417 0.20843 0.24933 Eigenvalues --- 0.25000 0.25201 0.27784 0.27956 0.29218 Eigenvalues --- 0.31280 0.32183 0.32791 0.33385 0.35505 Eigenvalues --- 0.35804 0.35823 0.35903 0.35976 0.36018 Eigenvalues --- 0.36988 0.45493 0.53554 0.58163 0.58833 Eigenvalues --- 1.19383 RFO step: Lambda=-5.05931123D-02 EMin= 8.03201590D-03 Quartic linear search produced a step of 0.01373. Iteration 1 RMS(Cart)= 0.05445329 RMS(Int)= 0.00385504 Iteration 2 RMS(Cart)= 0.00389199 RMS(Int)= 0.00276272 Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00276271 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00276271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96201 -0.03421 0.00105 -0.09503 -0.09419 2.86781 R2 2.60308 -0.04289 0.00055 -0.07601 -0.07781 2.52527 R3 2.05144 -0.00527 0.00010 -0.01184 -0.01174 2.03970 R4 2.86833 -0.01239 -0.00023 -0.03845 -0.03989 2.82843 R5 2.06357 -0.00319 -0.00028 -0.00946 -0.00974 2.05383 R6 3.70822 -0.02713 0.00283 -0.07059 -0.06650 3.64172 R7 2.82795 -0.01478 0.00018 -0.02537 -0.02599 2.80196 R8 2.52215 0.00284 0.00003 0.00437 0.00440 2.52655 R9 2.84483 -0.00474 -0.00044 -0.00344 -0.00331 2.84152 R10 2.51481 0.00366 -0.00009 0.00511 0.00502 2.51983 R11 2.96106 -0.03683 0.00109 -0.09662 -0.09739 2.86368 R12 2.17835 -0.01858 0.00083 -0.04259 -0.04176 2.13659 R13 2.90142 -0.05950 0.00235 -0.09863 -0.09582 2.80561 R14 2.05023 -0.00669 0.00002 -0.01570 -0.01568 2.03454 R15 2.04124 0.00008 -0.00002 0.00008 0.00006 2.04130 R16 2.04151 -0.00002 -0.00002 -0.00016 -0.00018 2.04133 R17 2.04342 0.00036 0.00003 0.00097 0.00100 2.04442 R18 2.04437 0.00046 0.00002 0.00116 0.00117 2.04555 R19 3.38084 -0.03106 0.00173 -0.05415 -0.04940 3.33143 R20 2.72968 -0.00021 0.00077 0.00282 0.00359 2.73327 A1 2.02097 0.00435 0.00013 0.01082 0.01105 2.03203 A2 2.07544 -0.00304 -0.00004 -0.00868 -0.00882 2.06663 A3 2.18567 -0.00133 -0.00010 -0.00150 -0.00171 2.18395 A4 1.78268 0.00801 -0.00099 0.05330 0.05293 1.83560 A5 1.99499 0.00020 -0.00012 -0.01116 -0.01198 1.98301 A6 1.72359 0.00499 0.00312 0.07072 0.07496 1.79855 A7 1.99179 -0.00144 -0.00007 0.00542 0.00364 1.99543 A8 1.87499 0.00091 0.00007 -0.01859 -0.02365 1.85134 A9 2.05886 -0.00956 -0.00147 -0.07600 -0.07703 1.98183 A10 2.01142 -0.00634 0.00049 -0.02507 -0.02734 1.98409 A11 2.11013 0.00441 -0.00022 0.01627 0.01729 2.12742 A12 2.16153 0.00189 -0.00027 0.00850 0.00956 2.17109 A13 1.95608 -0.00494 -0.00007 0.00162 0.00120 1.95728 A14 2.19580 0.00087 0.00015 -0.00529 -0.00500 2.19079 A15 2.13131 0.00408 -0.00008 0.00369 0.00373 2.13504 A16 1.88520 0.00825 -0.00021 0.03897 0.03773 1.92292 A17 1.95632 0.00113 -0.00019 0.02502 0.02506 1.98138 A18 2.05792 -0.01308 -0.00239 -0.10430 -0.10783 1.95008 A19 1.95726 0.00066 -0.00025 0.00146 -0.00037 1.95689 A20 1.90767 -0.00653 0.00107 -0.03428 -0.03557 1.87210 A21 1.69549 0.00909 0.00225 0.07282 0.07772 1.77321 A22 2.00496 0.00413 -0.00025 0.01066 0.00899 2.01395 A23 2.19323 -0.00096 0.00009 0.00021 0.00096 2.19419 A24 2.08225 -0.00319 0.00015 -0.01098 -0.01011 2.07214 A25 2.15279 0.00055 -0.00001 0.00243 0.00241 2.15521 A26 2.15882 -0.00013 0.00002 -0.00048 -0.00047 2.15835 A27 1.97157 -0.00042 -0.00001 -0.00195 -0.00196 1.96961 A28 2.15857 -0.00031 0.00000 -0.00141 -0.00141 2.15716 A29 2.15188 0.00039 -0.00002 0.00164 0.00162 2.15350 A30 1.97269 -0.00008 0.00002 -0.00020 -0.00018 1.97251 A31 1.89073 -0.02452 -0.00336 -0.11879 -0.12594 1.76480 A32 1.97788 -0.00605 0.00097 -0.06892 -0.08004 1.89784 A33 2.01298 0.00401 0.00075 -0.03029 -0.04594 1.96704 A34 1.76025 0.02662 0.00300 0.13209 0.13836 1.89861 D1 0.96238 0.00053 0.00045 -0.02183 -0.02005 0.94232 D2 3.12251 0.00438 -0.00046 0.01520 0.01483 3.13735 D3 -0.95865 -0.00378 -0.00037 -0.03539 -0.03523 -0.99388 D4 -2.22699 0.00008 0.00026 -0.00806 -0.00694 -2.23393 D5 -0.06685 0.00392 -0.00065 0.02898 0.02795 -0.03890 D6 2.13517 -0.00424 -0.00056 -0.02162 -0.02212 2.11305 D7 -0.02520 -0.00088 -0.00048 0.01010 0.00975 -0.01545 D8 3.03579 -0.00131 -0.00062 0.00809 0.00697 3.04276 D9 -3.11560 -0.00036 -0.00027 -0.00447 -0.00417 -3.11977 D10 -0.05460 -0.00078 -0.00042 -0.00647 -0.00695 -0.06155 D11 -1.03305 0.00546 -0.00079 0.03069 0.02876 -1.00429 D12 2.09341 0.00252 -0.00086 0.00982 0.00840 2.10181 D13 3.08785 0.00055 0.00015 0.00494 0.00376 3.09160 D14 -0.06888 -0.00240 0.00008 -0.01593 -0.01660 -0.08548 D15 0.77055 0.01415 0.00228 0.12213 0.12337 0.89392 D16 -2.38618 0.01121 0.00222 0.10126 0.10301 -2.28316 D17 0.96210 -0.00876 -0.00175 -0.07017 -0.06431 0.89779 D18 -1.29510 0.01092 -0.00061 0.12276 0.11916 -1.17594 D19 -0.88350 -0.01945 -0.00175 -0.14910 -0.14321 -1.02671 D20 -3.14071 0.00023 -0.00062 0.04383 0.04027 -3.10044 D21 3.11915 -0.00996 -0.00023 -0.07269 -0.06863 3.05053 D22 0.86195 0.00972 0.00091 0.12023 0.11485 0.97680 D23 0.16142 0.00266 0.00068 0.01250 0.01270 0.17412 D24 -2.97871 -0.00105 0.00040 -0.00272 -0.00199 -2.98070 D25 -2.96454 0.00569 0.00075 0.03400 0.03359 -2.93095 D26 0.17852 0.00198 0.00047 0.01878 0.01890 0.19741 D27 0.01351 0.00169 0.00003 0.01203 0.01197 0.02548 D28 -3.12685 0.00220 0.00004 0.01824 0.01819 -3.10866 D29 3.13862 -0.00159 -0.00004 -0.01099 -0.01094 3.12768 D30 -0.00174 -0.00108 -0.00002 -0.00478 -0.00472 -0.00646 D31 0.81262 -0.01073 -0.00002 -0.05497 -0.05424 0.75839 D32 2.97745 -0.00328 -0.00063 -0.00880 -0.00787 2.96958 D33 -1.35931 0.00094 0.00071 0.03701 0.03846 -1.32085 D34 -2.33037 -0.00718 0.00025 -0.04040 -0.04009 -2.37047 D35 -0.16554 0.00027 -0.00036 0.00576 0.00627 -0.15928 D36 1.78088 0.00449 0.00098 0.05157 0.05260 1.83348 D37 -3.12702 0.00107 0.00008 -0.00377 -0.00412 -3.13115 D38 0.00338 0.00148 0.00005 0.00082 0.00044 0.00382 D39 0.01617 -0.00298 -0.00023 -0.02043 -0.02022 -0.00405 D40 -3.13661 -0.00257 -0.00026 -0.01583 -0.01566 3.13092 D41 -0.90899 0.00512 0.00006 0.03772 0.03778 -0.87121 D42 2.30769 0.00543 0.00019 0.03911 0.03988 2.34756 D43 -3.07326 -0.00261 0.00063 -0.02267 -0.02278 -3.09604 D44 0.14342 -0.00230 0.00077 -0.02128 -0.02068 0.12274 D45 1.35035 -0.01024 -0.00238 -0.09149 -0.09540 1.25496 D46 -1.71616 -0.00993 -0.00224 -0.09010 -0.09330 -1.80945 D47 1.06424 -0.00227 -0.00100 -0.06899 -0.06592 0.99832 D48 -1.09649 0.00225 0.00026 -0.01163 -0.01427 -1.11077 D49 -3.13001 -0.00055 -0.00049 -0.03551 -0.03670 3.11648 D50 0.02320 0.00657 0.00057 0.07166 0.07105 0.09425 D51 2.26064 -0.01964 -0.00055 -0.14877 -0.14324 2.11739 Item Value Threshold Converged? Maximum Force 0.059503 0.000450 NO RMS Force 0.011839 0.000300 NO Maximum Displacement 0.233589 0.001800 NO RMS Displacement 0.055650 0.001200 NO Predicted change in Energy=-3.117092D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572833 -1.479946 1.410543 2 6 0 -0.155246 -1.586244 -0.044576 3 6 0 0.941616 -0.581659 -0.211735 4 6 0 0.541785 0.801252 0.143502 5 6 0 -0.801097 0.847305 0.818454 6 6 0 -0.908107 -0.261727 1.845591 7 1 0 2.448104 -1.950254 -0.848472 8 1 0 -0.609333 -2.382384 2.001553 9 1 0 0.111401 -2.595086 -0.348473 10 6 0 2.169547 -0.935390 -0.604945 11 6 0 1.266457 1.898412 -0.078184 12 1 0 -1.051485 1.859060 1.256630 13 1 0 -1.306616 -0.029341 2.818386 14 1 0 0.947702 2.893297 0.202926 15 16 0 -1.678205 -0.875250 -0.987370 16 8 0 -1.910093 0.658947 -0.150500 17 8 0 -2.794334 -1.779035 -0.815736 18 1 0 2.989462 -0.239472 -0.706549 19 1 0 2.238800 1.884047 -0.553639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517580 0.000000 3 C 2.394214 1.496743 0.000000 4 C 2.837540 2.494266 1.482734 0.000000 5 C 2.412213 2.661599 2.477958 1.503667 0.000000 6 C 1.336313 2.427731 2.785035 2.475726 1.515392 7 H 3.801369 2.748852 2.132603 3.491254 4.600249 8 H 1.079361 2.242025 3.247568 3.861731 3.444908 9 H 2.192226 1.086838 2.182164 3.458668 3.747590 10 C 3.446648 2.478364 1.336995 2.495136 3.745503 11 C 4.124633 3.763668 2.504818 1.333437 2.486677 12 H 3.376649 3.790317 3.476443 2.212808 1.130637 13 H 2.150514 3.456320 3.813297 3.355812 2.241380 14 H 4.784936 4.619961 3.499614 2.131889 2.761024 15 S 2.708780 1.927116 2.747956 3.002979 2.645281 16 O 2.966476 2.851595 3.110482 2.473539 1.484662 17 O 3.159247 2.756201 3.969364 4.325241 3.679842 18 H 4.325599 3.484422 2.134387 2.792278 4.227891 19 H 4.804138 4.246590 2.807008 2.130331 3.492627 6 7 8 9 10 6 C 0.000000 7 H 4.623122 0.000000 8 H 2.147272 4.202059 0.000000 9 H 3.361232 2.475073 2.467250 0.000000 10 C 3.991354 1.080208 4.075512 2.656376 0.000000 11 C 3.618817 4.099008 5.115575 4.647444 3.020510 12 H 2.205712 5.584752 4.329002 4.875251 4.652898 13 H 1.076634 5.588710 2.586548 4.315416 4.962240 14 H 4.012050 5.178477 5.787247 5.579049 4.099317 15 S 2.999188 4.266304 3.513916 2.562951 3.867177 16 O 2.415781 5.127278 3.946265 3.835931 4.403623 17 O 3.597602 5.245336 3.615990 3.054108 5.039473 18 H 4.658858 1.799996 4.987706 3.736358 1.080225 19 H 4.501519 3.851312 5.730908 4.962918 2.820754 11 12 13 14 15 11 C 0.000000 12 H 2.675094 0.000000 13 H 4.327476 2.463784 0.000000 14 H 1.081860 2.485294 4.523758 0.000000 15 S 4.146185 3.592320 3.916301 4.744906 0.000000 16 O 3.410568 2.038993 3.106800 3.644752 1.762919 17 O 5.527895 4.535191 4.299020 6.072165 1.446386 18 H 2.816761 4.958544 5.561080 3.848398 4.719130 19 H 1.082458 3.755486 5.253720 1.804968 4.810901 16 17 18 19 16 O 0.000000 17 O 2.677346 0.000000 18 H 5.012184 5.986191 0.000000 19 H 4.344733 6.230514 2.257479 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427272 -0.446839 1.696384 2 6 0 -0.252894 -1.191872 0.385824 3 6 0 1.154831 -0.912720 -0.039175 4 6 0 1.457324 0.531396 -0.185897 5 6 0 0.354950 1.399207 0.355111 6 6 0 -0.133301 0.856671 1.683147 7 1 0 1.812313 -2.940621 -0.096856 8 1 0 -0.804666 -0.989817 2.549478 9 1 0 -0.500350 -2.248262 0.449233 10 6 0 2.045741 -1.893129 -0.219819 11 6 0 2.570703 1.039924 -0.714897 12 1 0 0.631854 2.493596 0.418164 13 1 0 -0.283348 1.543145 2.498856 14 1 0 2.763314 2.101233 -0.798230 15 16 0 -1.381584 -0.208116 -0.827460 16 8 0 -0.812912 1.439106 -0.560710 17 8 0 -2.760681 -0.393378 -0.432743 18 1 0 3.075701 -1.722643 -0.497312 19 1 0 3.378780 0.431565 -1.100420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6147157 0.9604199 0.8542814 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2133466980 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998875 0.044424 0.007290 0.014915 Ang= 5.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.236184150044E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001178678 -0.009700393 -0.012248944 2 6 -0.017151301 0.017055669 0.022763449 3 6 0.006032603 0.001027602 -0.011965895 4 6 0.002036359 -0.002034670 -0.006145526 5 6 -0.034478173 0.013825389 0.009095536 6 6 -0.002800705 0.006345768 -0.005250187 7 1 0.000073566 0.000101752 -0.000031746 8 1 -0.000167584 -0.002244238 0.000355246 9 1 -0.002931465 -0.004950234 -0.004937371 10 6 0.000474526 0.000366463 -0.001067800 11 6 0.001869825 0.000602736 -0.000118902 12 1 0.001794130 -0.007060914 -0.004613564 13 1 0.001350891 0.001147862 0.002478875 14 1 -0.000397032 -0.000058306 -0.000449287 15 16 0.012453190 0.013111231 -0.002536921 16 8 0.035524706 -0.025249213 0.008197428 17 8 -0.002324343 -0.002473768 0.006396712 18 1 -0.000000797 0.000038630 0.000147627 19 1 -0.000179717 0.000148634 -0.000068729 ------------------------------------------------------------------- Cartesian Forces: Max 0.035524706 RMS 0.009928230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028814823 RMS 0.005056294 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.52D-02 DEPred=-3.12D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-01 DXNew= 8.4853D-01 1.5875D+00 Trust test= 1.13D+00 RLast= 5.29D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00808 0.01082 0.01294 0.01345 0.01737 Eigenvalues --- 0.01874 0.02026 0.02936 0.02939 0.02976 Eigenvalues --- 0.02977 0.04815 0.05167 0.05545 0.06365 Eigenvalues --- 0.07854 0.08238 0.09943 0.10652 0.12453 Eigenvalues --- 0.15154 0.15921 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.18216 0.20671 0.24862 Eigenvalues --- 0.24994 0.25077 0.27754 0.27913 0.29211 Eigenvalues --- 0.31688 0.32562 0.32680 0.33503 0.34615 Eigenvalues --- 0.35757 0.35804 0.35823 0.35904 0.36018 Eigenvalues --- 0.36619 0.40587 0.57408 0.58157 0.58840 Eigenvalues --- 1.19452 RFO step: Lambda=-8.03187477D-03 EMin= 8.08245366D-03 Quartic linear search produced a step of 0.41918. Iteration 1 RMS(Cart)= 0.05151188 RMS(Int)= 0.00287843 Iteration 2 RMS(Cart)= 0.00222240 RMS(Int)= 0.00214570 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00214570 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00214570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86781 -0.00887 -0.03948 -0.00109 -0.04088 2.82693 R2 2.52527 0.00636 -0.03262 0.04430 0.00981 2.53508 R3 2.03970 0.00208 -0.00492 0.01280 0.00788 2.04757 R4 2.82843 0.00606 -0.01672 0.04230 0.02403 2.85246 R5 2.05383 0.00526 -0.00408 0.02512 0.02103 2.07486 R6 3.64172 -0.01538 -0.02788 -0.05298 -0.08049 3.56123 R7 2.80196 0.00048 -0.01089 0.01899 0.00699 2.80895 R8 2.52655 0.00065 0.00184 0.00002 0.00187 2.52842 R9 2.84152 0.00809 -0.00139 0.04541 0.04464 2.88616 R10 2.51983 0.00138 0.00211 0.00127 0.00338 2.52321 R11 2.86368 -0.00468 -0.04082 0.02518 -0.01696 2.84671 R12 2.13659 -0.00850 -0.01750 -0.01644 -0.03395 2.10265 R13 2.80561 -0.02881 -0.04016 -0.04594 -0.08467 2.72094 R14 2.03454 0.00199 -0.00657 0.01391 0.00734 2.04188 R15 2.04130 -0.00007 0.00003 -0.00035 -0.00032 2.04097 R16 2.04133 0.00001 -0.00008 0.00005 -0.00002 2.04131 R17 2.04442 -0.00005 0.00042 -0.00052 -0.00010 2.04432 R18 2.04555 -0.00013 0.00049 -0.00092 -0.00043 2.04512 R19 3.33143 -0.01754 -0.02071 -0.04766 -0.06535 3.26609 R20 2.73327 0.00410 0.00150 0.00463 0.00614 2.73941 A1 2.03203 -0.00114 0.00463 -0.00871 -0.00450 2.02753 A2 2.06663 -0.00028 -0.00370 -0.00084 -0.00436 2.06227 A3 2.18395 0.00140 -0.00072 0.00961 0.00907 2.19302 A4 1.83560 0.00830 0.02219 0.04773 0.07095 1.90655 A5 1.98301 -0.00222 -0.00502 0.00335 -0.00295 1.98006 A6 1.79855 0.00180 0.03142 0.00634 0.03839 1.83694 A7 1.99543 -0.00043 0.00153 0.00667 0.00443 1.99986 A8 1.85134 -0.00447 -0.00992 -0.02491 -0.04027 1.81107 A9 1.98183 -0.00226 -0.03229 -0.03565 -0.06706 1.91477 A10 1.98409 -0.00428 -0.01146 -0.01202 -0.02606 1.95802 A11 2.12742 0.00308 0.00725 0.00965 0.01808 2.14550 A12 2.17109 0.00119 0.00401 0.00239 0.00772 2.17881 A13 1.95728 -0.00083 0.00050 0.00363 0.00426 1.96154 A14 2.19079 -0.00026 -0.00210 -0.00299 -0.00552 2.18527 A15 2.13504 0.00110 0.00156 -0.00012 0.00104 2.13608 A16 1.92292 0.00564 0.01581 0.00845 0.02313 1.94606 A17 1.98138 -0.00007 0.01050 -0.00051 0.00874 1.99011 A18 1.95008 -0.00958 -0.04520 -0.04637 -0.09217 1.85792 A19 1.95689 0.00039 -0.00015 0.02939 0.02776 1.98466 A20 1.87210 -0.00252 -0.01491 0.00288 -0.01384 1.85826 A21 1.77321 0.00543 0.03258 0.00428 0.03842 1.81164 A22 2.01395 -0.00181 0.00377 -0.00435 -0.00197 2.01197 A23 2.19419 0.00109 0.00040 0.00176 0.00284 2.19703 A24 2.07214 0.00063 -0.00424 0.00246 -0.00108 2.07106 A25 2.15521 0.00019 0.00101 0.00035 0.00136 2.15657 A26 2.15835 -0.00017 -0.00020 -0.00112 -0.00132 2.15703 A27 1.96961 -0.00002 -0.00082 0.00079 -0.00004 1.96957 A28 2.15716 -0.00035 -0.00059 -0.00222 -0.00285 2.15431 A29 2.15350 0.00031 0.00068 0.00171 0.00234 2.15584 A30 1.97251 0.00004 -0.00007 0.00059 0.00047 1.97298 A31 1.76480 -0.00523 -0.05279 -0.00833 -0.06383 1.70096 A32 1.89784 -0.00402 -0.03355 -0.00919 -0.05092 1.84692 A33 1.96704 -0.00139 -0.01926 -0.00769 -0.03820 1.92884 A34 1.89861 0.01347 0.05800 0.04554 0.10688 2.00548 D1 0.94232 -0.00069 -0.00841 -0.02505 -0.03269 0.90964 D2 3.13735 0.00341 0.00622 0.02064 0.02677 -3.11907 D3 -0.99388 0.00060 -0.01477 -0.01699 -0.03166 -1.02554 D4 -2.23393 -0.00137 -0.00291 -0.02309 -0.02546 -2.25938 D5 -0.03890 0.00273 0.01171 0.02260 0.03400 -0.00490 D6 2.11305 -0.00008 -0.00927 -0.01503 -0.02443 2.08862 D7 -0.01545 0.00082 0.00409 0.01971 0.02378 0.00834 D8 3.04276 -0.00052 0.00292 0.01792 0.02062 3.06338 D9 -3.11977 0.00159 -0.00175 0.01786 0.01627 -3.10350 D10 -0.06155 0.00025 -0.00291 0.01607 0.01310 -0.04845 D11 -1.00429 0.00094 0.01206 0.03881 0.05010 -0.95419 D12 2.10181 0.00067 0.00352 0.03933 0.04306 2.14487 D13 3.09160 -0.00214 0.00157 -0.00545 -0.00614 3.08547 D14 -0.08548 -0.00242 -0.00696 -0.00492 -0.01318 -0.09866 D15 0.89392 0.00451 0.05171 0.05519 0.10418 0.99810 D16 -2.28316 0.00423 0.04318 0.05571 0.09714 -2.18602 D17 0.89779 0.00066 -0.02696 0.02757 0.00510 0.90289 D18 -1.17594 0.00648 0.04995 0.04418 0.09166 -1.08427 D19 -1.02671 -0.00758 -0.06003 -0.01858 -0.07288 -1.09959 D20 -3.10044 -0.00176 0.01688 -0.00196 0.01369 -3.08675 D21 3.05053 -0.00212 -0.02877 0.01583 -0.01142 3.03910 D22 0.97680 0.00370 0.04814 0.03245 0.07514 1.05194 D23 0.17412 -0.00029 0.00532 -0.04811 -0.04317 0.13095 D24 -2.98070 0.00019 -0.00083 -0.00417 -0.00441 -2.98511 D25 -2.93095 -0.00004 0.01408 -0.04881 -0.03620 -2.96715 D26 0.19741 0.00043 0.00792 -0.00487 0.00257 0.19998 D27 0.02548 0.00023 0.00502 -0.00006 0.00460 0.03008 D28 -3.10866 0.00032 0.00763 -0.00423 0.00305 -3.10561 D29 3.12768 -0.00018 -0.00459 0.00025 -0.00399 3.12369 D30 -0.00646 -0.00009 -0.00198 -0.00392 -0.00554 -0.01200 D31 0.75839 -0.00298 -0.02273 0.02119 -0.00011 0.75827 D32 2.96958 0.00209 -0.00330 0.06714 0.06552 3.03509 D33 -1.32085 0.00261 0.01612 0.04180 0.05934 -1.26151 D34 -2.37047 -0.00343 -0.01681 -0.02110 -0.03756 -2.40803 D35 -0.15928 0.00165 0.00263 0.02485 0.02807 -0.13121 D36 1.83348 0.00216 0.02205 -0.00049 0.02190 1.85538 D37 -3.13115 -0.00074 -0.00173 -0.02817 -0.03041 3.12163 D38 0.00382 -0.00012 0.00019 -0.01123 -0.01155 -0.00773 D39 -0.00405 -0.00023 -0.00848 0.02001 0.01205 0.00799 D40 3.13092 0.00038 -0.00656 0.03696 0.03090 -3.12136 D41 -0.87121 0.00223 0.01584 -0.00777 0.00837 -0.86285 D42 2.34756 0.00343 0.01672 -0.00611 0.01108 2.35865 D43 -3.09604 -0.00246 -0.00955 -0.03657 -0.04645 3.14069 D44 0.12274 -0.00125 -0.00867 -0.03491 -0.04374 0.07900 D45 1.25496 -0.00769 -0.03999 -0.05751 -0.09823 1.15672 D46 -1.80945 -0.00648 -0.03911 -0.05585 -0.09551 -1.90497 D47 0.99832 -0.00007 -0.02763 0.01861 -0.00403 0.99429 D48 -1.11077 0.00036 -0.00598 0.03415 0.02696 -1.08380 D49 3.11648 -0.00157 -0.01538 -0.00185 -0.01661 3.09987 D50 0.09425 0.00162 0.02978 -0.02344 0.00581 0.10006 D51 2.11739 -0.00658 -0.06004 -0.04205 -0.09690 2.02049 Item Value Threshold Converged? Maximum Force 0.028815 0.000450 NO RMS Force 0.005056 0.000300 NO Maximum Displacement 0.232265 0.001800 NO RMS Displacement 0.051721 0.001200 NO Predicted change in Energy=-1.003924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623829 -1.482904 1.428352 2 6 0 -0.160347 -1.570074 0.008688 3 6 0 0.953556 -0.575769 -0.212770 4 6 0 0.557917 0.804897 0.170258 5 6 0 -0.803752 0.849474 0.860539 6 6 0 -0.947028 -0.258492 1.871069 7 1 0 2.436305 -1.942053 -0.912196 8 1 0 -0.696021 -2.400562 1.999951 9 1 0 0.070623 -2.594003 -0.313426 10 6 0 2.166249 -0.928580 -0.654470 11 6 0 1.272644 1.906080 -0.073429 12 1 0 -1.079243 1.852892 1.254616 13 1 0 -1.362122 -0.024892 2.840937 14 1 0 0.948305 2.900446 0.202883 15 16 0 -1.583304 -0.885917 -1.020170 16 8 0 -1.787184 0.599880 -0.161105 17 8 0 -2.706277 -1.770357 -0.779059 18 1 0 2.980544 -0.231125 -0.786153 19 1 0 2.230486 1.897593 -0.577107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495948 0.000000 3 C 2.450371 1.509459 0.000000 4 C 2.865895 2.486463 1.486432 0.000000 5 C 2.407233 2.644586 2.504284 1.527291 0.000000 6 C 1.341507 2.409892 2.838181 2.507671 1.506415 7 H 3.879871 2.780107 2.134121 3.499397 4.629598 8 H 1.083528 2.223012 3.308641 3.898090 3.445664 9 H 2.179586 1.097968 2.205214 3.467553 3.741691 10 C 3.525615 2.502867 1.337984 2.504367 3.778576 11 C 4.163792 3.760832 2.506154 1.335223 2.510007 12 H 3.371220 3.756782 3.490543 2.225853 1.112673 13 H 2.160155 3.442889 3.871816 3.392290 2.235682 14 H 4.815302 4.610030 3.500981 2.131852 2.776455 15 S 2.696711 1.884523 2.680251 2.976710 2.675135 16 O 2.866663 2.717376 2.982696 2.377253 1.439858 17 O 3.048260 2.672531 3.891285 4.264751 3.629242 18 H 4.411631 3.505674 2.134532 2.803067 4.266168 19 H 4.857648 4.252524 2.807279 2.133079 3.517383 6 7 8 9 10 6 C 0.000000 7 H 4.693388 0.000000 8 H 2.160574 4.301429 0.000000 9 H 3.355927 2.525870 2.444764 0.000000 10 C 4.064464 1.080036 4.171963 2.698443 0.000000 11 C 3.659698 4.106795 5.169305 4.664032 3.028438 12 H 2.203506 5.608544 4.335234 4.853434 4.681284 13 H 1.080517 5.673585 2.606675 4.313130 5.048161 14 H 4.044011 5.187229 5.833862 5.588011 4.108514 15 S 3.026182 4.157444 3.493215 2.480427 3.767587 16 O 2.360592 4.986323 3.855315 3.698045 4.267228 17 O 3.521913 5.147170 3.487289 2.933664 4.946274 18 H 4.742088 1.799821 5.097642 3.778135 1.080213 19 H 4.553995 3.859732 5.803431 4.990889 2.827962 11 12 13 14 15 11 C 0.000000 12 H 2.701463 0.000000 13 H 4.377691 2.474371 0.000000 14 H 1.081808 2.512859 4.566728 0.000000 15 S 4.104632 3.595804 3.962125 4.716084 0.000000 16 O 3.328122 2.018784 3.095687 3.592770 1.728338 17 O 5.463142 4.462176 4.237661 6.011371 1.449633 18 H 2.827109 4.998974 5.661896 3.861985 4.616517 19 H 1.082231 3.783056 5.318441 1.805017 4.742282 16 17 18 19 16 O 0.000000 17 O 2.616223 0.000000 18 H 4.879804 5.891453 0.000000 19 H 4.242498 6.153558 2.266656 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556391 -0.233389 1.718877 2 6 0 -0.311500 -1.092995 0.519308 3 6 0 1.120215 -0.925567 0.071394 4 6 0 1.469483 0.498698 -0.171424 5 6 0 0.359188 1.452435 0.264751 6 6 0 -0.213930 1.058300 1.600970 7 1 0 1.700868 -2.977255 0.160228 8 1 0 -1.012539 -0.688840 2.589811 9 1 0 -0.628215 -2.135277 0.656684 10 6 0 1.973079 -1.950813 -0.036741 11 6 0 2.602090 0.928640 -0.732827 12 1 0 0.633158 2.528609 0.195241 13 1 0 -0.383641 1.828431 2.339625 14 1 0 2.819270 1.973105 -0.912364 15 16 0 -1.311096 -0.302781 -0.869144 16 8 0 -0.704335 1.306129 -0.694783 17 8 0 -2.696346 -0.371780 -0.447531 18 1 0 3.008093 -1.839301 -0.325136 19 1 0 3.392584 0.268386 -1.065106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6131771 0.9808761 0.8784838 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 350.9027379656 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998581 0.049380 0.017527 0.009460 Ang= 6.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322898314549E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091642 -0.002053378 -0.001117488 2 6 0.000603289 0.006634059 0.000361686 3 6 0.001863827 -0.001056089 -0.000704263 4 6 0.003149060 -0.000051021 0.001144672 5 6 -0.003550252 0.003285115 0.001984201 6 6 0.001321122 -0.000717124 0.001956848 7 1 -0.000148954 0.000015802 0.000220391 8 1 -0.000766312 0.000164227 0.000314957 9 1 0.001606980 -0.002364677 -0.000976627 10 6 -0.003850182 0.000413442 0.000012655 11 6 -0.001388086 -0.001971039 0.000296603 12 1 0.000542328 -0.000739977 -0.001290680 13 1 0.001649429 -0.000235782 0.000696941 14 1 0.000113679 -0.000261759 0.000353252 15 16 0.004519438 0.007367998 0.005522632 16 8 0.000684891 -0.005669100 -0.009133597 17 8 -0.005736509 -0.002981781 0.000258698 18 1 -0.000185470 0.000237267 -0.000081518 19 1 -0.000336636 -0.000016184 0.000180637 ------------------------------------------------------------------- Cartesian Forces: Max 0.009133597 RMS 0.002648569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006734737 RMS 0.001379996 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.67D-03 DEPred=-1.00D-02 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 1.4270D+00 1.2368D+00 Trust test= 8.64D-01 RLast= 4.12D-01 DXMaxT set to 1.24D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00796 0.01088 0.01298 0.01356 0.01723 Eigenvalues --- 0.01940 0.02050 0.02938 0.02940 0.02976 Eigenvalues --- 0.02977 0.04909 0.05088 0.05558 0.07207 Eigenvalues --- 0.08112 0.08773 0.10165 0.10972 0.12419 Eigenvalues --- 0.14520 0.15922 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.18289 0.20752 0.24420 Eigenvalues --- 0.24982 0.25076 0.27650 0.28475 0.29252 Eigenvalues --- 0.30654 0.31683 0.32571 0.33344 0.34728 Eigenvalues --- 0.35764 0.35804 0.35824 0.35906 0.36019 Eigenvalues --- 0.36661 0.42398 0.57250 0.58233 0.59054 Eigenvalues --- 1.19377 RFO step: Lambda=-1.34689798D-03 EMin= 7.95942972D-03 Quartic linear search produced a step of 0.03378. Iteration 1 RMS(Cart)= 0.03978270 RMS(Int)= 0.00056968 Iteration 2 RMS(Cart)= 0.00079793 RMS(Int)= 0.00017329 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00017329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82693 -0.00026 -0.00138 -0.00302 -0.00430 2.82264 R2 2.53508 0.00031 0.00033 0.00024 0.00064 2.53572 R3 2.04757 0.00008 0.00027 0.00005 0.00032 2.04789 R4 2.85246 -0.00280 0.00081 -0.00820 -0.00745 2.84502 R5 2.07486 0.00283 0.00071 0.00886 0.00957 2.08443 R6 3.56123 -0.00051 -0.00272 -0.01009 -0.01278 3.54845 R7 2.80895 -0.00171 0.00024 -0.00422 -0.00412 2.80483 R8 2.52842 -0.00402 0.00006 -0.00690 -0.00683 2.52159 R9 2.88616 0.00029 0.00151 0.00023 0.00169 2.88785 R10 2.52321 -0.00287 0.00011 -0.00493 -0.00481 2.51839 R11 2.84671 0.00211 -0.00057 0.00581 0.00519 2.85190 R12 2.10265 -0.00126 -0.00115 -0.00521 -0.00636 2.09629 R13 2.72094 0.00339 -0.00286 0.00665 0.00380 2.72474 R14 2.04188 -0.00006 0.00025 -0.00045 -0.00020 2.04168 R15 2.04097 -0.00010 -0.00001 -0.00030 -0.00031 2.04066 R16 2.04131 0.00002 0.00000 0.00006 0.00006 2.04137 R17 2.04432 -0.00018 0.00000 -0.00050 -0.00051 2.04381 R18 2.04512 -0.00038 -0.00001 -0.00107 -0.00108 2.04404 R19 3.26609 -0.00673 -0.00221 -0.02281 -0.02495 3.24113 R20 2.73941 0.00631 0.00021 0.00563 0.00584 2.74525 A1 2.02753 -0.00034 -0.00015 -0.00208 -0.00237 2.02516 A2 2.06227 0.00079 -0.00015 0.00483 0.00474 2.06701 A3 2.19302 -0.00045 0.00031 -0.00259 -0.00223 2.19079 A4 1.90655 0.00070 0.00240 0.01141 0.01374 1.92030 A5 1.98006 -0.00040 -0.00010 0.00088 0.00078 1.98083 A6 1.83694 0.00045 0.00130 0.00018 0.00155 1.83849 A7 1.99986 -0.00065 0.00015 -0.00959 -0.00944 1.99042 A8 1.81107 -0.00028 -0.00136 -0.00087 -0.00260 1.80847 A9 1.91477 0.00029 -0.00227 -0.00156 -0.00376 1.91101 A10 1.95802 -0.00017 -0.00088 0.00244 0.00082 1.95884 A11 2.14550 -0.00062 0.00061 -0.00375 -0.00279 2.14271 A12 2.17881 0.00080 0.00026 0.00169 0.00230 2.18111 A13 1.96154 0.00059 0.00014 0.00130 0.00069 1.96223 A14 2.18527 0.00014 -0.00019 0.00083 0.00091 2.18618 A15 2.13608 -0.00075 0.00004 -0.00256 -0.00225 2.13383 A16 1.94606 -0.00139 0.00078 -0.02018 -0.01959 1.92647 A17 1.99011 -0.00020 0.00030 -0.00574 -0.00534 1.98477 A18 1.85792 -0.00127 -0.00311 -0.00492 -0.00789 1.85002 A19 1.98466 0.00085 0.00094 0.01015 0.01097 1.99562 A20 1.85826 0.00176 -0.00047 0.02203 0.02127 1.87953 A21 1.81164 0.00042 0.00130 0.00199 0.00318 1.81481 A22 2.01197 -0.00077 -0.00007 -0.00212 -0.00253 2.00944 A23 2.19703 -0.00015 0.00010 -0.00109 -0.00095 2.19608 A24 2.07106 0.00090 -0.00004 0.00501 0.00501 2.07607 A25 2.15657 -0.00007 0.00005 -0.00040 -0.00035 2.15621 A26 2.15703 -0.00023 -0.00004 -0.00148 -0.00153 2.15550 A27 1.96957 0.00030 0.00000 0.00188 0.00188 1.97146 A28 2.15431 -0.00018 -0.00010 -0.00117 -0.00129 2.15302 A29 2.15584 0.00007 0.00008 0.00055 0.00062 2.15645 A30 1.97298 0.00011 0.00002 0.00072 0.00073 1.97371 A31 1.70096 0.00180 -0.00216 -0.00119 -0.00384 1.69713 A32 1.84692 0.00232 -0.00172 0.01622 0.01447 1.86139 A33 1.92884 -0.00050 -0.00129 -0.00070 -0.00202 1.92682 A34 2.00548 -0.00054 0.00361 0.01045 0.01351 2.01900 D1 0.90964 0.00045 -0.00110 -0.00804 -0.00930 0.90034 D2 -3.11907 -0.00016 0.00090 -0.01069 -0.00983 -3.12889 D3 -1.02554 0.00027 -0.00107 -0.01199 -0.01299 -1.03853 D4 -2.25938 0.00044 -0.00086 -0.00240 -0.00335 -2.26273 D5 -0.00490 -0.00017 0.00115 -0.00504 -0.00387 -0.00877 D6 2.08862 0.00025 -0.00083 -0.00634 -0.00703 2.08159 D7 0.00834 0.00087 0.00080 0.00868 0.00958 0.01791 D8 3.06338 0.00063 0.00070 0.03373 0.03449 3.09787 D9 -3.10350 0.00086 0.00055 0.00242 0.00302 -3.10048 D10 -0.04845 0.00062 0.00044 0.02747 0.02793 -0.02052 D11 -0.95419 -0.00053 0.00169 0.03906 0.04072 -0.91347 D12 2.14487 -0.00023 0.00145 0.04854 0.05003 2.19490 D13 3.08547 -0.00005 -0.00021 0.03578 0.03551 3.12097 D14 -0.09866 0.00025 -0.00045 0.04527 0.04481 -0.05384 D15 0.99810 0.00014 0.00352 0.04346 0.04682 1.04492 D16 -2.18602 0.00043 0.00328 0.05295 0.05613 -2.12989 D17 0.90289 0.00113 0.00017 0.03278 0.03291 0.93580 D18 -1.08427 0.00038 0.00310 0.02961 0.03262 -1.05166 D19 -1.09959 0.00029 -0.00246 0.02041 0.01812 -1.08147 D20 -3.08675 -0.00046 0.00046 0.01724 0.01782 -3.06893 D21 3.03910 0.00107 -0.00039 0.03308 0.03270 3.07180 D22 1.05194 0.00032 0.00254 0.02991 0.03240 1.08434 D23 0.13095 -0.00097 -0.00146 -0.06447 -0.06588 0.06507 D24 -2.98511 -0.00023 -0.00015 -0.04554 -0.04557 -3.03068 D25 -2.96715 -0.00124 -0.00122 -0.07401 -0.07528 -3.04243 D26 0.19998 -0.00050 0.00009 -0.05509 -0.05497 0.14501 D27 0.03008 -0.00029 0.00016 -0.00986 -0.00973 0.02035 D28 -3.10561 -0.00030 0.00010 -0.00986 -0.00978 -3.11539 D29 3.12369 0.00002 -0.00013 0.00083 0.00072 3.12441 D30 -0.01200 0.00001 -0.00019 0.00084 0.00067 -0.01133 D31 0.75827 0.00132 0.00000 0.05673 0.05670 0.81497 D32 3.03509 0.00106 0.00221 0.04734 0.04969 3.08478 D33 -1.26151 0.00069 0.00200 0.04374 0.04596 -1.21555 D34 -2.40803 0.00062 -0.00127 0.03847 0.03714 -2.37089 D35 -0.13121 0.00036 0.00095 0.02909 0.03012 -0.10108 D36 1.85538 -0.00001 0.00074 0.02548 0.02640 1.88178 D37 3.12163 -0.00006 -0.00103 0.00054 -0.00051 3.12111 D38 -0.00773 -0.00040 -0.00039 -0.01064 -0.01106 -0.01879 D39 0.00799 0.00073 0.00041 0.02121 0.02165 0.02964 D40 -3.12136 0.00039 0.00104 0.01003 0.01110 -3.11026 D41 -0.86285 -0.00070 0.00028 -0.02562 -0.02511 -0.88796 D42 2.35865 -0.00043 0.00037 -0.04845 -0.04791 2.31074 D43 3.14069 0.00010 -0.00157 -0.00811 -0.00948 3.13121 D44 0.07900 0.00037 -0.00148 -0.03094 -0.03228 0.04672 D45 1.15672 -0.00192 -0.00332 -0.02916 -0.03263 1.12409 D46 -1.90497 -0.00165 -0.00323 -0.05199 -0.05543 -1.96040 D47 0.99429 0.00059 -0.00014 0.03464 0.03446 1.02875 D48 -1.08380 0.00196 0.00091 0.04941 0.05057 -1.03323 D49 3.09987 -0.00001 -0.00056 0.02681 0.02631 3.12618 D50 0.10006 -0.00176 0.00020 -0.04984 -0.04961 0.05045 D51 2.02049 0.00146 -0.00327 -0.03267 -0.03592 1.98457 Item Value Threshold Converged? Maximum Force 0.006735 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.142522 0.001800 NO RMS Displacement 0.039794 0.001200 NO Predicted change in Energy=-7.413396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627981 -1.471207 1.441131 2 6 0 -0.151254 -1.570415 0.029057 3 6 0 0.950528 -0.573707 -0.214323 4 6 0 0.563339 0.801154 0.189225 5 6 0 -0.820799 0.851220 0.834988 6 6 0 -0.959658 -0.242298 1.865767 7 1 0 2.406106 -1.932127 -0.972626 8 1 0 -0.698322 -2.380161 2.027007 9 1 0 0.097580 -2.599686 -0.279749 10 6 0 2.143849 -0.920600 -0.700315 11 6 0 1.290122 1.898178 -0.021368 12 1 0 -1.108202 1.859727 1.196755 13 1 0 -1.357169 0.004421 2.839627 14 1 0 0.969323 2.889107 0.269968 15 16 0 -1.569286 -0.926921 -1.020271 16 8 0 -1.762650 0.578883 -0.222243 17 8 0 -2.707636 -1.789894 -0.755999 18 1 0 2.950382 -0.219375 -0.857535 19 1 0 2.259253 1.890235 -0.501687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493675 0.000000 3 C 2.457179 1.505518 0.000000 4 C 2.854844 2.482062 1.484253 0.000000 5 C 2.407957 2.638585 2.503811 1.528186 0.000000 6 C 1.341844 2.406432 2.843487 2.493813 1.509161 7 H 3.904402 2.770252 2.130501 3.495213 4.628974 8 H 1.083695 2.224135 3.317461 3.884585 3.446409 9 H 2.182048 1.103032 2.199181 3.464474 3.740964 10 C 3.545702 2.494342 1.334368 2.500746 3.779635 11 C 4.143764 3.756493 2.502553 1.332676 2.507081 12 H 3.374234 3.747684 3.485845 2.220302 1.109307 13 H 2.159858 3.440006 3.871216 3.368645 2.241281 14 H 4.789086 4.604462 3.496566 2.128589 2.770698 15 S 2.690874 1.877761 2.669040 2.999535 2.676566 16 O 2.873527 2.698004 2.947857 2.372537 1.441870 17 O 3.042024 2.683202 3.892903 4.278581 3.614814 18 H 4.433467 3.497356 2.130419 2.799136 4.269966 19 H 4.838384 4.250686 2.804701 2.130629 3.514679 6 7 8 9 10 6 C 0.000000 7 H 4.715969 0.000000 8 H 2.159804 4.340047 0.000000 9 H 3.358314 2.501001 2.450056 0.000000 10 C 4.083702 1.079870 4.200779 2.680191 0.000000 11 C 3.633789 4.101408 5.143339 4.660440 3.022470 12 H 2.210916 5.606669 4.339812 4.849777 4.680270 13 H 1.080412 5.696116 2.603971 4.316037 5.063989 14 H 4.009144 5.181957 5.799433 5.584709 4.103026 15 S 3.028130 4.100786 3.486601 2.474865 3.726900 16 O 2.383048 4.924101 3.866246 3.683349 4.211619 17 O 3.510575 5.120304 3.482942 2.958346 4.929065 18 H 4.765009 1.800833 5.128608 3.760079 1.080245 19 H 4.529230 3.854063 5.777355 4.988134 2.820206 11 12 13 14 15 11 C 0.000000 12 H 2.690216 0.000000 13 H 4.333562 2.490617 0.000000 14 H 1.081540 2.496932 4.509671 0.000000 15 S 4.141884 3.590712 3.976331 4.761441 0.000000 16 O 3.331712 2.020500 3.141572 3.611520 1.715134 17 O 5.488500 4.437473 4.239323 6.038683 1.452723 18 H 2.817742 5.001487 5.681029 3.854675 4.577608 19 H 1.081658 3.771656 5.272493 1.804748 4.781528 16 17 18 19 16 O 0.000000 17 O 2.605571 0.000000 18 H 4.822186 5.872819 0.000000 19 H 4.239508 6.186923 2.248276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557840 -0.139965 1.727947 2 6 0 -0.317670 -1.056612 0.573330 3 6 0 1.106075 -0.928611 0.100940 4 6 0 1.483870 0.481286 -0.168260 5 6 0 0.366863 1.462069 0.186303 6 6 0 -0.202080 1.141109 1.546765 7 1 0 1.630205 -2.991145 0.202305 8 1 0 -1.015451 -0.545899 2.622489 9 1 0 -0.636607 -2.095385 0.762826 10 6 0 1.925582 -1.975331 -0.014478 11 6 0 2.635300 0.879533 -0.708291 12 1 0 0.646814 2.526431 0.047294 13 1 0 -0.339333 1.942281 2.258505 14 1 0 2.871511 1.915892 -0.908025 15 16 0 -1.319929 -0.342241 -0.844816 16 8 0 -0.675266 1.246058 -0.786473 17 8 0 -2.707584 -0.341591 -0.414915 18 1 0 2.955638 -1.894216 -0.329648 19 1 0 3.428291 0.201287 -0.993130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6254212 0.9817874 0.8779265 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 351.1538905348 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.020709 0.000261 0.006186 Ang= 2.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332737848394E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9990 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 0.000383860 -0.001095376 0.000213648 2 6 -0.000496035 0.000204080 -0.001091302 3 6 -0.000453439 0.000273182 0.001597847 4 6 0.000463349 -0.000340566 -0.000644532 5 6 -0.001184740 0.000665288 0.002418682 6 6 0.000189746 0.000858704 0.000379994 7 1 0.000211963 -0.000115728 0.000008219 8 1 -0.000538429 0.000111036 0.000101124 9 1 0.000957388 -0.000987684 0.000139077 10 6 0.000852203 -0.000620253 -0.001484740 11 6 0.000752064 0.000772421 0.000702548 12 1 -0.000744297 -0.000195214 -0.000402951 13 1 0.000761112 -0.000023818 0.000071022 14 1 0.000110612 0.000140917 0.000057050 15 16 0.000920083 0.004628024 0.002228875 16 8 0.000356397 -0.002616638 -0.004491743 17 8 -0.002806813 -0.001922280 0.000314136 18 1 0.000206318 0.000136067 -0.000180615 19 1 0.000058659 0.000127839 0.000063660 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628024 RMS 0.001255622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003398466 RMS 0.000664948 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -9.84D-04 DEPred=-7.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 2.0800D+00 7.7295D-01 Trust test= 1.33D+00 RLast= 2.58D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.01105 0.01297 0.01349 0.01661 Eigenvalues --- 0.01962 0.02037 0.02937 0.02944 0.02973 Eigenvalues --- 0.02977 0.05019 0.05117 0.05608 0.07148 Eigenvalues --- 0.08156 0.08601 0.10257 0.11263 0.12472 Eigenvalues --- 0.14378 0.15939 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.18166 0.20619 0.24458 Eigenvalues --- 0.24979 0.25103 0.27276 0.28715 0.29315 Eigenvalues --- 0.30888 0.31780 0.32641 0.33314 0.34886 Eigenvalues --- 0.35764 0.35813 0.35838 0.35918 0.36032 Eigenvalues --- 0.36674 0.41167 0.57258 0.58337 0.63857 Eigenvalues --- 1.17446 RFO step: Lambda=-5.60227831D-04 EMin= 4.77271444D-03 Quartic linear search produced a step of 0.74647. Iteration 1 RMS(Cart)= 0.06999990 RMS(Int)= 0.00140126 Iteration 2 RMS(Cart)= 0.00219009 RMS(Int)= 0.00043429 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00043429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82264 0.00051 -0.00321 0.00266 -0.00027 2.82236 R2 2.53572 0.00078 0.00047 0.00194 0.00270 2.53842 R3 2.04789 0.00000 0.00024 -0.00011 0.00012 2.04801 R4 2.84502 0.00067 -0.00556 0.00979 0.00414 2.84916 R5 2.08443 0.00110 0.00714 0.00256 0.00971 2.09414 R6 3.54845 0.00091 -0.00954 0.00156 -0.00790 3.54055 R7 2.80483 0.00071 -0.00307 0.00679 0.00342 2.80825 R8 2.52159 0.00190 -0.00510 0.00810 0.00300 2.52459 R9 2.88785 0.00143 0.00126 0.00713 0.00825 2.89611 R10 2.51839 0.00123 -0.00359 0.00553 0.00194 2.52033 R11 2.85190 0.00006 0.00387 -0.00423 -0.00039 2.85151 R12 2.09629 -0.00012 -0.00475 -0.00014 -0.00488 2.09140 R13 2.72474 0.00199 0.00284 0.00316 0.00593 2.73067 R14 2.04168 -0.00022 -0.00015 -0.00106 -0.00121 2.04047 R15 2.04066 0.00016 -0.00023 0.00085 0.00061 2.04127 R16 2.04137 0.00027 0.00005 0.00124 0.00128 2.04265 R17 2.04381 0.00011 -0.00038 0.00073 0.00035 2.04417 R18 2.04404 0.00002 -0.00081 0.00052 -0.00029 2.04375 R19 3.24113 -0.00299 -0.01863 -0.00988 -0.02850 3.21263 R20 2.74525 0.00340 0.00436 0.00294 0.00730 2.75254 A1 2.02516 -0.00021 -0.00177 0.00081 -0.00127 2.02389 A2 2.06701 0.00044 0.00354 0.00130 0.00497 2.07198 A3 2.19079 -0.00023 -0.00167 -0.00243 -0.00398 2.18681 A4 1.92030 0.00001 0.01026 0.00089 0.01091 1.93120 A5 1.98083 -0.00005 0.00058 -0.00274 -0.00207 1.97876 A6 1.83849 -0.00033 0.00115 -0.00485 -0.00354 1.83494 A7 1.99042 -0.00028 -0.00705 -0.00189 -0.00862 1.98180 A8 1.80847 0.00012 -0.00194 0.00184 -0.00070 1.80777 A9 1.91101 0.00056 -0.00281 0.00710 0.00447 1.91548 A10 1.95884 -0.00017 0.00061 0.00195 0.00068 1.95952 A11 2.14271 -0.00020 -0.00208 -0.00153 -0.00279 2.13992 A12 2.18111 0.00038 0.00172 0.00004 0.00257 2.18368 A13 1.96223 -0.00009 0.00051 -0.00271 -0.00413 1.95810 A14 2.18618 0.00038 0.00068 0.00356 0.00509 2.19127 A15 2.13383 -0.00029 -0.00168 0.00036 -0.00046 2.13337 A16 1.92647 -0.00039 -0.01462 -0.00756 -0.02265 1.90382 A17 1.98477 0.00015 -0.00399 0.00821 0.00459 1.98936 A18 1.85002 -0.00016 -0.00589 0.00070 -0.00489 1.84513 A19 1.99562 0.00008 0.00819 0.00042 0.00869 2.00431 A20 1.87953 0.00038 0.01588 0.00536 0.02064 1.90017 A21 1.81481 -0.00003 0.00237 -0.00696 -0.00464 1.81017 A22 2.00944 0.00012 -0.00189 0.00164 -0.00103 2.00841 A23 2.19608 -0.00017 -0.00071 -0.00012 -0.00073 2.19535 A24 2.07607 0.00005 0.00374 -0.00084 0.00298 2.07905 A25 2.15621 0.00016 -0.00026 0.00189 0.00162 2.15784 A26 2.15550 0.00000 -0.00114 0.00055 -0.00059 2.15491 A27 1.97146 -0.00016 0.00141 -0.00243 -0.00103 1.97043 A28 2.15302 0.00008 -0.00096 0.00120 0.00021 2.15323 A29 2.15645 0.00010 0.00046 0.00095 0.00139 2.15784 A30 1.97371 -0.00018 0.00054 -0.00214 -0.00163 1.97208 A31 1.69713 0.00092 -0.00287 -0.00168 -0.00579 1.69134 A32 1.86139 0.00063 0.01080 0.00108 0.01217 1.87356 A33 1.92682 -0.00003 -0.00151 0.00281 0.00162 1.92844 A34 2.01900 -0.00002 0.01009 0.00919 0.01760 2.03660 D1 0.90034 0.00036 -0.00694 0.00417 -0.00319 0.89715 D2 -3.12889 -0.00005 -0.00734 0.00010 -0.00734 -3.13624 D3 -1.03853 0.00039 -0.00969 0.00408 -0.00535 -1.04388 D4 -2.26273 0.00010 -0.00250 -0.01129 -0.01409 -2.27682 D5 -0.00877 -0.00031 -0.00289 -0.01536 -0.01824 -0.02702 D6 2.08159 0.00013 -0.00525 -0.01138 -0.01625 2.06534 D7 0.01791 0.00015 0.00715 -0.01245 -0.00507 0.01284 D8 3.09787 -0.00001 0.02574 0.00080 0.02675 3.12462 D9 -3.10048 0.00043 0.00225 0.00420 0.00651 -3.09397 D10 -0.02052 0.00026 0.02085 0.01745 0.03833 0.01781 D11 -0.91347 -0.00009 0.03040 0.02810 0.05848 -0.85499 D12 2.19490 0.00020 0.03735 0.04260 0.08002 2.27492 D13 3.12097 0.00020 0.02651 0.03265 0.05906 -3.10315 D14 -0.05384 0.00048 0.03345 0.04714 0.08060 0.02676 D15 1.04492 -0.00041 0.03495 0.02384 0.05858 1.10350 D16 -2.12989 -0.00012 0.04190 0.03833 0.08012 -2.04977 D17 0.93580 0.00035 0.02457 0.01940 0.04370 0.97951 D18 -1.05166 -0.00014 0.02435 0.01672 0.04091 -1.01075 D19 -1.08147 0.00042 0.01352 0.01957 0.03330 -1.04817 D20 -3.06893 -0.00007 0.01331 0.01690 0.03050 -3.03843 D21 3.07180 0.00039 0.02441 0.01715 0.04157 3.11337 D22 1.08434 -0.00009 0.02419 0.01448 0.03877 1.12312 D23 0.06507 -0.00038 -0.04918 -0.04214 -0.09108 -0.02601 D24 -3.03068 -0.00032 -0.03402 -0.07149 -0.10524 -3.13592 D25 -3.04243 -0.00066 -0.05620 -0.05698 -0.11314 3.12761 D26 0.14501 -0.00060 -0.04103 -0.08633 -0.12730 0.01770 D27 0.02035 -0.00024 -0.00726 -0.01096 -0.01827 0.00207 D28 -3.11539 -0.00026 -0.00730 -0.01189 -0.01924 -3.13463 D29 3.12441 0.00007 0.00054 0.00545 0.00604 3.13045 D30 -0.01133 0.00005 0.00050 0.00452 0.00507 -0.00626 D31 0.81497 0.00060 0.04233 0.03356 0.07575 0.89072 D32 3.08478 0.00050 0.03709 0.03446 0.07170 -3.12670 D33 -1.21555 0.00044 0.03431 0.03066 0.06546 -1.15009 D34 -2.37089 0.00056 0.02773 0.06200 0.08954 -2.28135 D35 -0.10108 0.00046 0.02249 0.06290 0.08549 -0.01559 D36 1.88178 0.00040 0.01971 0.05910 0.07925 1.96103 D37 3.12111 0.00004 -0.00038 0.01496 0.01456 3.13567 D38 -0.01879 -0.00009 -0.00825 0.01258 0.00431 -0.01448 D39 0.02964 0.00010 0.01616 -0.01706 -0.00088 0.02876 D40 -3.11026 -0.00003 0.00829 -0.01944 -0.01113 -3.12139 D41 -0.88796 -0.00047 -0.01875 -0.00465 -0.02290 -0.91086 D42 2.31074 -0.00030 -0.03576 -0.01695 -0.05232 2.25842 D43 3.13121 -0.00040 -0.00708 -0.00967 -0.01644 3.11477 D44 0.04672 -0.00024 -0.02410 -0.02197 -0.04585 0.00086 D45 1.12409 -0.00065 -0.02436 -0.00479 -0.02941 1.09468 D46 -1.96040 -0.00049 -0.04138 -0.01710 -0.05883 -2.01923 D47 1.02875 0.00054 0.02573 0.02606 0.05135 1.08010 D48 -1.03323 0.00089 0.03775 0.03182 0.07006 -0.96317 D49 3.12618 0.00062 0.01964 0.03238 0.05216 -3.10485 D50 0.05045 -0.00085 -0.03703 -0.03534 -0.07241 -0.02195 D51 1.98457 0.00025 -0.02682 -0.03412 -0.06113 1.92343 Item Value Threshold Converged? Maximum Force 0.003398 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.279388 0.001800 NO RMS Displacement 0.069987 0.001200 NO Predicted change in Energy=-5.183140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627244 -1.447490 1.460824 2 6 0 -0.138946 -1.578191 0.055437 3 6 0 0.947941 -0.571763 -0.225572 4 6 0 0.569219 0.800277 0.201580 5 6 0 -0.845950 0.854221 0.787338 6 6 0 -0.981942 -0.210934 1.847477 7 1 0 2.368515 -1.916747 -1.076007 8 1 0 -0.698479 -2.339375 2.072382 9 1 0 0.136526 -2.615742 -0.219591 10 6 0 2.114255 -0.908528 -0.783315 11 6 0 1.327727 1.889680 0.072626 12 1 0 -1.164352 1.866434 1.101791 13 1 0 -1.368449 0.060443 2.818492 14 1 0 1.013882 2.874431 0.391841 15 16 0 -1.563678 -0.996947 -1.013485 16 8 0 -1.735060 0.540096 -0.307584 17 8 0 -2.713129 -1.834061 -0.697826 18 1 0 2.905132 -0.199890 -0.985160 19 1 0 2.321557 1.880620 -0.353842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493529 0.000000 3 C 2.468206 1.507709 0.000000 4 C 2.840717 2.485953 1.486063 0.000000 5 C 2.408171 2.636695 2.505487 1.532555 0.000000 6 C 1.343272 2.406540 2.855202 2.477422 1.508954 7 H 3.953516 2.771669 2.133131 3.500273 4.634986 8 H 1.083761 2.227228 3.334029 3.868381 3.445598 9 H 2.184480 1.108169 2.199154 3.468976 3.744303 10 C 3.583638 2.495770 1.335955 2.505428 3.786429 11 C 4.109222 3.765308 2.508358 1.333703 2.511545 12 H 3.376312 3.743227 3.488335 2.225385 1.106723 13 H 2.160210 3.439661 3.877070 3.339182 2.242471 14 H 4.744999 4.611726 3.501685 2.129798 2.774281 15 S 2.683674 1.873580 2.666425 3.042309 2.680471 16 O 2.881843 2.677033 2.905418 2.374161 1.445007 17 O 3.026569 2.694307 3.901263 4.303774 3.594291 18 H 4.474039 3.499852 2.132102 2.804492 4.280597 19 H 4.802578 4.264382 2.813798 2.132211 3.519785 6 7 8 9 10 6 C 0.000000 7 H 4.762574 0.000000 8 H 2.158980 4.415589 0.000000 9 H 3.362564 2.490747 2.454944 0.000000 10 C 4.122395 1.080195 4.256031 2.672784 0.000000 11 C 3.591273 4.109924 5.097984 4.669387 3.030054 12 H 2.214674 5.615728 4.341419 4.850591 4.690768 13 H 1.079770 5.748156 2.600897 4.319359 5.103053 14 H 3.952425 5.190856 5.739353 5.593353 4.111276 15 S 3.023464 4.038822 3.474660 2.478197 3.686189 16 O 2.403231 4.844159 3.876867 3.670135 4.140297 17 O 3.479959 5.096367 3.462400 2.993370 4.916050 18 H 4.809708 1.801057 5.187675 3.753347 1.080923 19 H 4.487037 3.865711 5.728485 5.000965 2.829624 11 12 13 14 15 11 C 0.000000 12 H 2.696326 0.000000 13 H 4.260898 2.500064 0.000000 14 H 1.081726 2.502955 4.413916 0.000000 15 S 4.227585 3.582291 3.979979 4.858634 0.000000 16 O 3.368471 2.017726 3.183837 3.673553 1.700050 17 O 5.548725 4.396703 4.214475 6.103103 1.456583 18 H 2.823724 5.018541 5.727044 3.863212 4.539424 19 H 1.081506 3.777648 5.195468 1.803806 4.879608 16 17 18 19 16 O 0.000000 17 O 2.597216 0.000000 18 H 4.747427 5.858150 0.000000 19 H 4.272620 6.266198 2.251143 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549298 -0.002510 1.729613 2 6 0 -0.327005 -1.006239 0.646218 3 6 0 1.090604 -0.934712 0.137834 4 6 0 1.506969 0.456941 -0.175733 5 6 0 0.378410 1.466218 0.061835 6 6 0 -0.185325 1.259049 1.446113 7 1 0 1.539932 -3.016784 0.253281 8 1 0 -1.010093 -0.328398 2.654817 9 1 0 -0.646820 -2.030419 0.923369 10 6 0 1.864501 -2.015986 0.008582 11 6 0 2.700180 0.821873 -0.646727 12 1 0 0.652182 2.511613 -0.176984 13 1 0 -0.288382 2.108926 2.104135 14 1 0 2.964249 1.847233 -0.868165 15 16 0 -1.345345 -0.395417 -0.802983 16 8 0 -0.642001 1.148561 -0.910740 17 8 0 -2.726750 -0.296094 -0.351885 18 1 0 2.884163 -1.980007 -0.348336 19 1 0 3.506082 0.126963 -0.839800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6450339 0.9790821 0.8698876 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 351.0975549913 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999516 0.029905 -0.000178 0.008527 Ang= 3.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338642118384E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9990 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 -0.000374407 0.000588357 0.000218014 2 6 0.001385207 -0.002878040 -0.000704238 3 6 -0.000455509 0.000453628 0.001169202 4 6 -0.000063553 0.000456361 -0.001279479 5 6 0.002040947 -0.000776576 0.000375653 6 6 0.000515285 0.000134514 -0.000744534 7 1 0.000001318 0.000164691 0.000123109 8 1 0.000103627 0.000064721 -0.000073441 9 1 0.000080922 0.001129694 0.000767549 10 6 -0.000695501 0.000247662 -0.000345949 11 6 -0.000098998 -0.000900749 0.001337316 12 1 -0.000820938 0.000406619 0.000065318 13 1 -0.000289203 -0.000010032 -0.000113137 14 1 -0.000089514 -0.000042523 -0.000324993 15 16 -0.001831030 0.000888010 -0.000467363 16 8 0.000106885 0.000747064 -0.000220821 17 8 0.000638908 -0.000551466 0.000191554 18 1 -0.000125212 -0.000060043 0.000029403 19 1 -0.000029234 -0.000061891 -0.000003162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002878040 RMS 0.000756552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228081 RMS 0.000359495 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.90D-04 DEPred=-5.18D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 2.0800D+00 1.2010D+00 Trust test= 1.14D+00 RLast= 4.00D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00330 0.01106 0.01297 0.01360 0.01715 Eigenvalues --- 0.01960 0.02032 0.02940 0.02965 0.02972 Eigenvalues --- 0.02979 0.05068 0.05126 0.05528 0.07074 Eigenvalues --- 0.08225 0.08705 0.10370 0.11268 0.12591 Eigenvalues --- 0.14902 0.15980 0.15989 0.16000 0.16000 Eigenvalues --- 0.16015 0.16061 0.18139 0.21056 0.24810 Eigenvalues --- 0.25001 0.25051 0.27571 0.28933 0.29366 Eigenvalues --- 0.30903 0.31792 0.32716 0.33293 0.35061 Eigenvalues --- 0.35763 0.35814 0.35859 0.35920 0.36041 Eigenvalues --- 0.36711 0.41461 0.57325 0.58383 0.64932 Eigenvalues --- 1.17742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.88528194D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24675 -0.24675 Iteration 1 RMS(Cart)= 0.04117126 RMS(Int)= 0.00045430 Iteration 2 RMS(Cart)= 0.00073146 RMS(Int)= 0.00014989 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00014989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82236 -0.00012 -0.00007 0.00079 0.00081 2.82318 R2 2.53842 -0.00027 0.00067 0.00014 0.00090 2.53932 R3 2.04801 -0.00010 0.00003 -0.00020 -0.00017 2.04784 R4 2.84916 -0.00044 0.00102 -0.00191 -0.00092 2.84824 R5 2.09414 -0.00123 0.00240 -0.00396 -0.00157 2.09257 R6 3.54055 0.00105 -0.00195 0.00401 0.00207 3.54262 R7 2.80825 -0.00067 0.00084 -0.00356 -0.00279 2.80546 R8 2.52459 -0.00072 0.00074 -0.00261 -0.00187 2.52272 R9 2.89611 -0.00076 0.00204 -0.00486 -0.00285 2.89326 R10 2.52033 -0.00104 0.00048 -0.00301 -0.00253 2.51780 R11 2.85151 -0.00054 -0.00010 -0.00166 -0.00177 2.84974 R12 2.09140 0.00063 -0.00120 0.00215 0.00094 2.09235 R13 2.73067 0.00022 0.00146 0.00184 0.00329 2.73395 R14 2.04047 0.00000 -0.00030 0.00018 -0.00012 2.04035 R15 2.04127 -0.00019 0.00015 -0.00073 -0.00058 2.04069 R16 2.04265 -0.00014 0.00032 -0.00055 -0.00023 2.04242 R17 2.04417 -0.00011 0.00009 -0.00047 -0.00038 2.04379 R18 2.04375 -0.00003 -0.00007 -0.00021 -0.00029 2.04346 R19 3.21263 0.00035 -0.00703 0.00067 -0.00639 3.20624 R20 2.75254 -0.00015 0.00180 0.00017 0.00197 2.75451 A1 2.02389 -0.00011 -0.00031 0.00104 0.00059 2.02448 A2 2.07198 -0.00001 0.00123 -0.00089 0.00039 2.07237 A3 2.18681 0.00012 -0.00098 -0.00026 -0.00119 2.18563 A4 1.93120 -0.00046 0.00269 -0.00001 0.00253 1.93373 A5 1.97876 0.00015 -0.00051 -0.00024 -0.00071 1.97805 A6 1.83494 -0.00026 -0.00087 -0.00528 -0.00609 1.82885 A7 1.98180 0.00020 -0.00213 0.00000 -0.00198 1.97982 A8 1.80777 -0.00003 -0.00017 -0.00193 -0.00226 1.80551 A9 1.91548 0.00036 0.00110 0.00712 0.00827 1.92375 A10 1.95952 0.00060 0.00017 0.00484 0.00432 1.96384 A11 2.13992 -0.00015 -0.00069 -0.00180 -0.00221 2.13771 A12 2.18368 -0.00045 0.00063 -0.00296 -0.00205 2.18163 A13 1.95810 -0.00009 -0.00102 -0.00095 -0.00271 1.95539 A14 2.19127 -0.00001 0.00126 0.00057 0.00206 2.19333 A15 2.13337 0.00010 -0.00011 0.00094 0.00106 2.13443 A16 1.90382 -0.00020 -0.00559 -0.00426 -0.01001 1.89381 A17 1.98936 0.00037 0.00113 0.00467 0.00594 1.99531 A18 1.84513 0.00046 -0.00121 0.00318 0.00200 1.84714 A19 2.00431 -0.00006 0.00214 0.00077 0.00301 2.00732 A20 1.90017 -0.00019 0.00509 0.00019 0.00515 1.90532 A21 1.81017 -0.00036 -0.00114 -0.00436 -0.00548 1.80469 A22 2.00841 0.00042 -0.00025 0.00108 0.00058 2.00899 A23 2.19535 -0.00016 -0.00018 -0.00048 -0.00059 2.19476 A24 2.07905 -0.00026 0.00074 -0.00064 0.00016 2.07921 A25 2.15784 0.00004 0.00040 0.00019 0.00059 2.15842 A26 2.15491 -0.00006 -0.00015 -0.00063 -0.00078 2.15413 A27 1.97043 0.00002 -0.00025 0.00043 0.00018 1.97061 A28 2.15323 0.00005 0.00005 0.00025 0.00029 2.15352 A29 2.15784 -0.00009 0.00034 -0.00070 -0.00037 2.15747 A30 1.97208 0.00004 -0.00040 0.00053 0.00011 1.97219 A31 1.69134 -0.00005 -0.00143 -0.00050 -0.00238 1.68896 A32 1.87356 -0.00100 0.00300 -0.00623 -0.00311 1.87045 A33 1.92844 0.00069 0.00040 0.00572 0.00625 1.93469 A34 2.03660 -0.00012 0.00434 0.00139 0.00518 2.04178 D1 0.89715 -0.00031 -0.00079 -0.00321 -0.00413 0.89301 D2 -3.13624 -0.00030 -0.00181 -0.00341 -0.00527 -3.14151 D3 -1.04388 0.00006 -0.00132 0.00172 0.00048 -1.04340 D4 -2.27682 -0.00022 -0.00348 -0.00663 -0.01021 -2.28703 D5 -0.02702 -0.00021 -0.00450 -0.00684 -0.01135 -0.03836 D6 2.06534 0.00014 -0.00401 -0.00171 -0.00560 2.05975 D7 0.01284 -0.00013 -0.00125 -0.00732 -0.00851 0.00433 D8 3.12462 -0.00011 0.00660 -0.00857 -0.00192 3.12270 D9 -3.09397 -0.00022 0.00161 -0.00363 -0.00202 -3.09599 D10 0.01781 -0.00019 0.00946 -0.00488 0.00457 0.02238 D11 -0.85499 0.00024 0.01443 0.02056 0.03500 -0.81999 D12 2.27492 0.00029 0.01975 0.02786 0.04764 2.32256 D13 -3.10315 0.00026 0.01457 0.02090 0.03544 -3.06771 D14 0.02676 0.00031 0.01989 0.02820 0.04808 0.07484 D15 1.10350 -0.00026 0.01445 0.01353 0.02791 1.13142 D16 -2.04977 -0.00021 0.01977 0.02083 0.04055 -2.00922 D17 0.97951 -0.00003 0.01078 0.01005 0.02076 1.00026 D18 -1.01075 -0.00049 0.01009 0.00575 0.01578 -0.99497 D19 -1.04817 0.00059 0.00822 0.01299 0.02133 -1.02685 D20 -3.03843 0.00014 0.00753 0.00870 0.01635 -3.02208 D21 3.11337 0.00019 0.01026 0.01050 0.02078 3.13415 D22 1.12312 -0.00027 0.00957 0.00621 0.01580 1.13892 D23 -0.02601 -0.00012 -0.02248 -0.02576 -0.04821 -0.07423 D24 -3.13592 -0.00038 -0.02597 -0.04516 -0.07110 3.07616 D25 3.12761 -0.00018 -0.02792 -0.03329 -0.06123 3.06638 D26 0.01770 -0.00043 -0.03141 -0.05268 -0.08412 -0.06641 D27 0.00207 -0.00011 -0.00451 -0.00735 -0.01185 -0.00978 D28 -3.13463 -0.00004 -0.00475 -0.00461 -0.00935 3.13920 D29 3.13045 -0.00004 0.00149 0.00096 0.00244 3.13289 D30 -0.00626 0.00002 0.00125 0.00370 0.00494 -0.00131 D31 0.89072 -0.00006 0.01869 0.01747 0.03607 0.92679 D32 -3.12670 -0.00001 0.01769 0.01865 0.03635 -3.09036 D33 -1.15009 0.00002 0.01615 0.01765 0.03393 -1.11616 D34 -2.28135 0.00018 0.02209 0.03611 0.05809 -2.22326 D35 -0.01559 0.00023 0.02110 0.03730 0.05837 0.04278 D36 1.96103 0.00026 0.01956 0.03630 0.05595 2.01698 D37 3.13567 -0.00014 0.00359 -0.00043 0.00318 3.13885 D38 -0.01448 0.00014 0.00106 0.01090 0.01199 -0.00249 D39 0.02876 -0.00041 -0.00022 -0.02162 -0.02186 0.00691 D40 -3.12139 -0.00013 -0.00275 -0.01029 -0.01305 -3.13444 D41 -0.91086 0.00007 -0.00565 0.00089 -0.00461 -0.91547 D42 2.25842 0.00005 -0.01291 0.00206 -0.01072 2.24770 D43 3.11477 -0.00020 -0.00406 -0.00242 -0.00643 3.10834 D44 0.00086 -0.00022 -0.01131 -0.00125 -0.01254 -0.01168 D45 1.09468 0.00041 -0.00726 0.00247 -0.00486 1.08982 D46 -2.01923 0.00039 -0.01452 0.00364 -0.01097 -2.03020 D47 1.08010 -0.00012 0.01267 0.01042 0.02290 1.10300 D48 -0.96317 -0.00004 0.01729 0.01362 0.03098 -0.93219 D49 -3.10485 0.00033 0.01287 0.01508 0.02793 -3.07692 D50 -0.02195 0.00005 -0.01787 -0.01688 -0.03478 -0.05673 D51 1.92343 -0.00088 -0.01508 -0.02239 -0.03755 1.88588 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.170713 0.001800 NO RMS Displacement 0.041144 0.001200 NO Predicted change in Energy=-1.215823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624236 -1.431862 1.469491 2 6 0 -0.129619 -1.583887 0.068006 3 6 0 0.943763 -0.569680 -0.233584 4 6 0 0.571519 0.799332 0.203716 5 6 0 -0.854376 0.857386 0.758300 6 6 0 -0.993263 -0.191829 1.832535 7 1 0 2.344109 -1.902621 -1.133034 8 1 0 -0.693981 -2.313378 2.095912 9 1 0 0.162029 -2.621976 -0.184009 10 6 0 2.092069 -0.897076 -0.830523 11 6 0 1.351033 1.877342 0.129917 12 1 0 -1.189826 1.871849 1.048610 13 1 0 -1.387326 0.092174 2.796810 14 1 0 1.040445 2.859985 0.458011 15 16 0 -1.563311 -1.034304 -1.007582 16 8 0 -1.722592 0.521230 -0.349072 17 8 0 -2.707899 -1.865877 -0.656761 18 1 0 2.870822 -0.182297 -1.055832 19 1 0 2.358165 1.862022 -0.263504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493961 0.000000 3 C 2.470313 1.507223 0.000000 4 C 2.830237 2.487919 1.484585 0.000000 5 C 2.408197 2.638483 2.500731 1.531048 0.000000 6 C 1.343750 2.407752 2.857218 2.466575 1.508020 7 H 3.975654 2.768288 2.132301 3.497074 4.628724 8 H 1.083668 2.227793 3.339048 3.856275 3.445095 9 H 2.183723 1.107338 2.196698 3.467471 3.745261 10 C 3.599218 2.492982 1.334964 2.501904 3.779422 11 C 4.080071 3.765139 2.507174 1.332365 2.509781 12 H 3.378097 3.745361 3.486731 2.228559 1.107222 13 H 2.160270 3.440549 3.880118 3.325850 2.241675 14 H 4.713194 4.611849 3.500036 2.128579 2.773251 15 S 2.678770 1.874675 2.664652 3.063815 2.683173 16 O 2.885849 2.672646 2.883206 2.376102 1.446746 17 O 3.008483 2.693017 3.897928 4.312579 3.585263 18 H 4.489332 3.497157 2.130660 2.799438 4.271898 19 H 4.769451 4.263010 2.813291 2.130660 3.517640 6 7 8 9 10 6 C 0.000000 7 H 4.781157 0.000000 8 H 2.158682 4.452505 0.000000 9 H 3.362553 2.485879 2.454796 0.000000 10 C 4.136245 1.079888 4.281589 2.668017 0.000000 11 C 3.560351 4.107233 5.060568 4.664348 3.028032 12 H 2.216290 5.612031 4.342675 4.851940 4.687101 13 H 1.079707 5.774641 2.599743 4.318841 5.122728 14 H 3.916484 5.187810 5.696897 5.588890 4.108739 15 S 3.016785 4.004703 3.467483 2.485111 3.662238 16 O 2.408274 4.798720 3.882137 3.668622 4.098174 17 O 3.455288 5.074542 3.439961 3.005273 4.899843 18 H 4.824304 1.800806 5.213714 3.748289 1.080801 19 H 4.454633 3.863783 5.684752 4.993553 2.829301 11 12 13 14 15 11 C 0.000000 12 H 2.701850 0.000000 13 H 4.218738 2.502488 0.000000 14 H 1.081525 2.509847 4.361745 0.000000 15 S 4.273756 3.579545 3.971564 4.908461 0.000000 16 O 3.393471 2.015322 3.192658 3.708845 1.696671 17 O 5.577229 4.379889 4.183901 6.134050 1.457625 18 H 2.820970 5.013686 5.748913 3.859725 4.515504 19 H 1.081355 3.782853 5.150396 1.803579 4.931565 16 17 18 19 16 O 0.000000 17 O 2.600728 0.000000 18 H 4.700416 5.840876 0.000000 19 H 4.296234 6.302134 2.251631 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541235 0.068508 1.723302 2 6 0 -0.331454 -0.981399 0.681378 3 6 0 1.079628 -0.937043 0.153551 4 6 0 1.518095 0.441022 -0.182121 5 6 0 0.390384 1.461517 -0.006156 6 6 0 -0.174179 1.315993 1.384605 7 1 0 1.489078 -3.026299 0.272156 8 1 0 -1.001466 -0.214334 2.662730 9 1 0 -0.648558 -1.991370 1.006342 10 6 0 1.827526 -2.033945 0.013613 11 6 0 2.734357 0.789175 -0.600083 12 1 0 0.661582 2.495288 -0.295487 13 1 0 -0.270609 2.192884 2.007125 14 1 0 3.013583 1.806787 -0.837139 15 16 0 -1.361503 -0.417702 -0.780010 16 8 0 -0.624545 1.098558 -0.971171 17 8 0 -2.733219 -0.272126 -0.308974 18 1 0 2.839713 -2.020015 -0.365087 19 1 0 3.544104 0.085860 -0.737870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6595721 0.9793294 0.8664715 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 351.2290914033 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.015063 -0.000308 0.004950 Ang= 1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340218408923E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9990 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 -0.000804472 0.000843319 0.000126700 2 6 0.001106768 -0.002246448 0.000393499 3 6 -0.000978992 -0.000035770 0.000571235 4 6 -0.000735058 0.000103860 -0.000332900 5 6 0.000810049 -0.000438258 -0.000239723 6 6 0.000382828 -0.000482410 -0.000410797 7 1 0.000079970 0.000018475 -0.000019659 8 1 0.000229390 0.000008833 -0.000044885 9 1 -0.000291480 0.000867190 0.000397703 10 6 0.000841134 -0.000137950 -0.000661158 11 6 0.000527741 0.000600276 0.000267333 12 1 -0.000358593 0.000198669 0.000140627 13 1 -0.000380143 -0.000040295 -0.000067964 14 1 0.000004552 0.000063381 -0.000105893 15 16 -0.002053118 -0.000219405 -0.000630815 16 8 0.000140743 0.000870897 0.000676170 17 8 0.001249609 0.000061835 -0.000086347 18 1 0.000049137 -0.000026541 -0.000059274 19 1 0.000179934 -0.000009658 0.000086148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002246448 RMS 0.000621308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001201325 RMS 0.000309268 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.58D-04 DEPred=-1.22D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.0800D+00 6.7644D-01 Trust test= 1.30D+00 RLast= 2.25D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00255 0.01105 0.01291 0.01351 0.01700 Eigenvalues --- 0.01969 0.02033 0.02921 0.02969 0.02972 Eigenvalues --- 0.02987 0.05085 0.05149 0.05438 0.07012 Eigenvalues --- 0.08236 0.08570 0.10126 0.11319 0.12528 Eigenvalues --- 0.14079 0.15974 0.15992 0.16000 0.16000 Eigenvalues --- 0.16006 0.16053 0.18136 0.20539 0.24353 Eigenvalues --- 0.25003 0.25050 0.27577 0.29011 0.29364 Eigenvalues --- 0.30825 0.31915 0.32531 0.33323 0.35144 Eigenvalues --- 0.35783 0.35815 0.35866 0.35947 0.36061 Eigenvalues --- 0.36959 0.41558 0.57308 0.58440 0.69193 Eigenvalues --- 1.18206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.19285985D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53024 -0.61990 0.08966 Iteration 1 RMS(Cart)= 0.02550727 RMS(Int)= 0.00016275 Iteration 2 RMS(Cart)= 0.00027324 RMS(Int)= 0.00002434 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82318 -0.00002 0.00046 0.00043 0.00088 2.82405 R2 2.53932 -0.00050 0.00024 -0.00138 -0.00114 2.53818 R3 2.04784 -0.00005 -0.00010 -0.00007 -0.00017 2.04766 R4 2.84824 0.00032 -0.00086 0.00169 0.00083 2.84907 R5 2.09257 -0.00098 -0.00170 -0.00240 -0.00410 2.08847 R6 3.54262 0.00084 0.00181 0.00360 0.00539 3.54802 R7 2.80546 0.00053 -0.00179 0.00303 0.00126 2.80672 R8 2.52272 0.00120 -0.00126 0.00309 0.00182 2.52454 R9 2.89326 -0.00003 -0.00225 0.00103 -0.00120 2.89206 R10 2.51780 0.00093 -0.00151 0.00276 0.00124 2.51905 R11 2.84974 -0.00004 -0.00090 0.00040 -0.00050 2.84925 R12 2.09235 0.00033 0.00094 0.00061 0.00154 2.09389 R13 2.73395 -0.00031 0.00121 -0.00013 0.00108 2.73503 R14 2.04035 0.00007 0.00005 0.00028 0.00033 2.04068 R15 2.04069 0.00001 -0.00036 0.00021 -0.00015 2.04054 R16 2.04242 0.00003 -0.00024 0.00029 0.00006 2.04247 R17 2.04379 0.00002 -0.00023 0.00018 -0.00005 2.04373 R18 2.04346 0.00014 -0.00013 0.00052 0.00040 2.04386 R19 3.20624 0.00069 -0.00083 0.00143 0.00058 3.20682 R20 2.75451 -0.00104 0.00039 -0.00082 -0.00043 2.75408 A1 2.02448 0.00007 0.00043 0.00116 0.00157 2.02604 A2 2.07237 -0.00015 -0.00024 -0.00115 -0.00138 2.07099 A3 2.18563 0.00009 -0.00027 0.00008 -0.00018 2.18545 A4 1.93373 -0.00003 0.00036 0.00316 0.00345 1.93718 A5 1.97805 0.00014 -0.00019 -0.00004 -0.00021 1.97785 A6 1.82885 -0.00035 -0.00291 -0.00349 -0.00639 1.82246 A7 1.97982 0.00006 -0.00028 0.00147 0.00121 1.98103 A8 1.80551 0.00001 -0.00114 -0.00225 -0.00336 1.80215 A9 1.92375 0.00012 0.00399 0.00050 0.00447 1.92823 A10 1.96384 0.00014 0.00223 0.00014 0.00230 1.96615 A11 2.13771 0.00008 -0.00092 0.00038 -0.00053 2.13718 A12 2.18163 -0.00023 -0.00132 -0.00052 -0.00182 2.17981 A13 1.95539 -0.00023 -0.00106 -0.00105 -0.00219 1.95320 A14 2.19333 0.00000 0.00064 0.00015 0.00073 2.19406 A15 2.13443 0.00022 0.00060 0.00093 0.00148 2.13591 A16 1.89381 0.00011 -0.00328 0.00008 -0.00320 1.89060 A17 1.99531 0.00009 0.00274 0.00096 0.00371 1.99902 A18 1.84714 0.00040 0.00150 0.00222 0.00369 1.85083 A19 2.00732 -0.00006 0.00082 -0.00095 -0.00012 2.00720 A20 1.90532 -0.00038 0.00088 -0.00173 -0.00081 1.90451 A21 1.80469 -0.00016 -0.00249 -0.00049 -0.00299 1.80170 A22 2.00899 0.00030 0.00040 0.00031 0.00071 2.00970 A23 2.19476 -0.00013 -0.00025 -0.00048 -0.00071 2.19405 A24 2.07921 -0.00017 -0.00018 0.00007 -0.00010 2.07912 A25 2.15842 0.00007 0.00017 0.00050 0.00066 2.15908 A26 2.15413 0.00004 -0.00036 0.00041 0.00005 2.15418 A27 1.97061 -0.00010 0.00019 -0.00089 -0.00071 1.96990 A28 2.15352 0.00006 0.00013 0.00039 0.00052 2.15404 A29 2.15747 -0.00001 -0.00032 0.00016 -0.00016 2.15730 A30 1.97219 -0.00005 0.00020 -0.00055 -0.00036 1.97184 A31 1.68896 -0.00019 -0.00074 -0.00020 -0.00095 1.68801 A32 1.87045 -0.00084 -0.00274 -0.00411 -0.00683 1.86362 A33 1.93469 0.00047 0.00317 0.00451 0.00769 1.94237 A34 2.04178 0.00007 0.00117 0.00023 0.00142 2.04320 D1 0.89301 -0.00024 -0.00191 -0.00375 -0.00567 0.88734 D2 -3.14151 -0.00006 -0.00214 0.00095 -0.00120 3.14048 D3 -1.04340 -0.00007 0.00074 -0.00073 -0.00001 -1.04341 D4 -2.28703 -0.00013 -0.00415 -0.00123 -0.00539 -2.29242 D5 -0.03836 0.00005 -0.00438 0.00347 -0.00092 -0.03929 D6 2.05975 0.00004 -0.00151 0.00178 0.00026 2.06001 D7 0.00433 -0.00006 -0.00406 -0.00078 -0.00486 -0.00053 D8 3.12270 -0.00009 -0.00341 -0.00567 -0.00910 3.11360 D9 -3.09599 -0.00017 -0.00165 -0.00346 -0.00513 -3.10112 D10 0.02238 -0.00020 -0.00101 -0.00834 -0.00937 0.01301 D11 -0.81999 0.00031 0.01331 0.01048 0.02381 -0.79618 D12 2.32256 0.00029 0.01808 0.01470 0.03279 2.35535 D13 -3.06771 0.00009 0.01350 0.00658 0.02009 -3.04762 D14 0.07484 0.00007 0.01827 0.01080 0.02907 0.10392 D15 1.13142 -0.00009 0.00955 0.00664 0.01619 1.14761 D16 -2.00922 -0.00011 0.01432 0.01086 0.02518 -1.98404 D17 1.00026 -0.00007 0.00709 0.00204 0.00914 1.00941 D18 -0.99497 -0.00029 0.00470 -0.00165 0.00305 -0.99192 D19 -1.02685 0.00009 0.00832 0.00085 0.00921 -1.01763 D20 -3.02208 -0.00013 0.00594 -0.00284 0.00312 -3.01896 D21 3.13415 -0.00005 0.00729 0.00016 0.00747 -3.14157 D22 1.13892 -0.00026 0.00490 -0.00352 0.00137 1.14029 D23 -0.07423 -0.00008 -0.01740 -0.01064 -0.02808 -0.10231 D24 3.07616 -0.00025 -0.02826 -0.01569 -0.04399 3.03217 D25 3.06638 -0.00005 -0.02232 -0.01498 -0.03732 3.02906 D26 -0.06641 -0.00022 -0.03319 -0.02003 -0.05323 -0.11965 D27 -0.00978 0.00000 -0.00465 -0.00245 -0.00707 -0.01685 D28 3.13920 -0.00001 -0.00323 -0.00398 -0.00719 3.13201 D29 3.13289 -0.00002 0.00075 0.00230 0.00303 3.13593 D30 -0.00131 -0.00004 0.00217 0.00077 0.00291 0.00160 D31 0.92679 -0.00022 0.01233 0.00576 0.01806 0.94486 D32 -3.09036 -0.00013 0.01285 0.00532 0.01813 -3.07223 D33 -1.11616 -0.00004 0.01212 0.00657 0.01866 -1.09749 D34 -2.22326 -0.00005 0.02277 0.01061 0.03335 -2.18990 D35 0.04278 0.00003 0.02328 0.01017 0.03342 0.07620 D36 2.01698 0.00012 0.02256 0.01142 0.03395 2.05093 D37 3.13885 0.00000 0.00038 0.00250 0.00290 -3.14144 D38 -0.00249 -0.00003 0.00597 -0.00379 0.00219 -0.00030 D39 0.00691 -0.00018 -0.01151 -0.00303 -0.01456 -0.00765 D40 -3.13444 -0.00021 -0.00592 -0.00932 -0.01526 3.13348 D41 -0.91547 0.00004 -0.00039 0.00012 -0.00027 -0.91574 D42 2.24770 0.00007 -0.00099 0.00467 0.00368 2.25138 D43 3.10834 -0.00013 -0.00194 -0.00049 -0.00245 3.10589 D44 -0.01168 -0.00010 -0.00254 0.00406 0.00150 -0.01018 D45 1.08982 0.00038 0.00006 0.00188 0.00194 1.09176 D46 -2.03020 0.00040 -0.00054 0.00643 0.00589 -2.02431 D47 1.10300 0.00001 0.00754 0.00185 0.00935 1.11234 D48 -0.93219 -0.00015 0.01015 0.00142 0.01153 -0.92066 D49 -3.07692 0.00021 0.01014 0.00369 0.01377 -3.06315 D50 -0.05673 0.00018 -0.01195 -0.00272 -0.01468 -0.07141 D51 1.88588 -0.00070 -0.01443 -0.00611 -0.02055 1.86533 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.107366 0.001800 NO RMS Displacement 0.025494 0.001200 NO Predicted change in Energy=-4.683778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624884 -1.421750 1.475275 2 6 0 -0.122857 -1.588068 0.077558 3 6 0 0.942305 -0.568990 -0.238592 4 6 0 0.573555 0.799997 0.203978 5 6 0 -0.857897 0.860047 0.742034 6 6 0 -1.001781 -0.180525 1.823625 7 1 0 2.330494 -1.894145 -1.170599 8 1 0 -0.692621 -2.296837 2.110709 9 1 0 0.175352 -2.625458 -0.159703 10 6 0 2.079585 -0.890414 -0.861478 11 6 0 1.366076 1.871042 0.162456 12 1 0 -1.202594 1.875653 1.020386 13 1 0 -1.408906 0.109246 2.780926 14 1 0 1.058427 2.852907 0.495517 15 16 0 -1.562835 -1.055079 -1.002952 16 8 0 -1.717714 0.511291 -0.368738 17 8 0 -2.698253 -1.890471 -0.632876 18 1 0 2.849601 -0.171575 -1.103430 19 1 0 2.382469 1.849664 -0.206688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494425 0.000000 3 C 2.473989 1.507661 0.000000 4 C 2.826414 2.490748 1.485251 0.000000 5 C 2.408015 2.641037 2.498900 1.530414 0.000000 6 C 1.343145 2.408824 2.860614 2.462999 1.507757 7 H 3.994755 2.769569 2.133481 3.497813 4.627048 8 H 1.083578 2.227260 3.343300 3.850870 3.444779 9 H 2.182302 1.105170 2.196247 3.467647 3.745594 10 C 3.613431 2.493845 1.335929 2.502162 3.776793 11 C 4.065697 3.766904 2.508820 1.333022 2.510792 12 H 3.378393 3.748615 3.487390 2.231202 1.108039 13 H 2.159482 3.441365 3.886604 3.323846 2.241516 14 H 4.697463 4.614367 3.501682 2.129444 2.775709 15 S 2.675035 1.877529 2.663879 3.076062 2.685074 16 O 2.886400 2.673959 2.873960 2.379343 1.447318 17 O 2.993803 2.688648 3.892998 4.317832 3.583662 18 H 4.503854 3.498098 2.131587 2.798866 4.267965 19 H 4.751350 4.263268 2.815134 2.131341 3.518436 6 7 8 9 10 6 C 0.000000 7 H 4.796449 0.000000 8 H 2.157955 4.479773 0.000000 9 H 3.361090 2.490255 2.452781 0.000000 10 C 4.148317 1.079808 4.300819 2.670013 0.000000 11 C 3.546146 4.108986 5.040350 4.662630 3.030376 12 H 2.216616 5.611996 4.342642 4.852972 4.686708 13 H 1.079881 5.797520 2.598363 4.316918 5.141595 14 H 3.900005 5.189277 5.674053 5.587631 4.110554 15 S 3.011506 3.986245 3.463253 2.489669 3.648884 16 O 2.407825 4.776724 3.883819 3.669685 4.077628 17 O 3.440397 5.057416 3.422711 3.003615 4.886728 18 H 4.837445 1.800341 5.234000 3.750169 1.080831 19 H 4.438129 3.866255 5.658620 4.990019 2.833464 11 12 13 14 15 11 C 0.000000 12 H 2.708159 0.000000 13 H 4.202479 2.502451 0.000000 14 H 1.081497 2.518477 4.340335 0.000000 15 S 4.301032 3.579506 3.961955 4.938500 0.000000 16 O 3.411869 2.014075 3.190201 3.733238 1.696977 17 O 5.594667 4.376524 4.161169 6.155124 1.457398 18 H 2.824110 5.012187 5.770785 3.861661 4.501140 19 H 1.081564 3.789335 5.131220 1.803518 4.963567 16 17 18 19 16 O 0.000000 17 O 2.607620 0.000000 18 H 4.676157 5.827067 0.000000 19 H 4.316133 6.323289 2.260036 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540476 0.113177 1.716857 2 6 0 -0.334762 -0.965956 0.703714 3 6 0 1.072935 -0.939343 0.164527 4 6 0 1.525619 0.431270 -0.185426 5 6 0 0.399092 1.457757 -0.046053 6 6 0 -0.170899 1.349969 1.345645 7 1 0 1.458345 -3.034372 0.283081 8 1 0 -1.000408 -0.143799 2.663729 9 1 0 -0.652800 -1.963814 1.056604 10 6 0 1.805241 -2.046939 0.017328 11 6 0 2.756193 0.769732 -0.570237 12 1 0 0.670217 2.484328 -0.362903 13 1 0 -0.272377 2.244013 1.942748 14 1 0 3.045879 1.782150 -0.816667 15 16 0 -1.369671 -0.429030 -0.767948 16 8 0 -0.614381 1.072055 -1.004613 17 8 0 -2.734677 -0.264222 -0.284619 18 1 0 2.812199 -2.047092 -0.375393 19 1 0 3.568502 0.062402 -0.668314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6658474 0.9794505 0.8638683 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 351.2212206906 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.009028 0.000354 0.002882 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340784748573E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9990 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 -0.000127824 0.000109591 -0.000219237 2 6 0.000825366 -0.000207632 0.000693346 3 6 -0.000127788 -0.000216947 -0.000208247 4 6 -0.000080738 0.000195529 0.000081757 5 6 0.000019442 -0.000058267 -0.000496291 6 6 -0.000049904 0.000038649 0.000003880 7 1 -0.000006384 0.000008897 0.000030505 8 1 0.000087586 -0.000098496 -0.000000024 9 1 -0.000157930 0.000140413 -0.000004374 10 6 -0.000085447 0.000143587 -0.000005259 11 6 -0.000015548 -0.000195498 0.000073559 12 1 0.000097661 -0.000052872 0.000045877 13 1 -0.000149859 0.000026591 -0.000012916 14 1 -0.000036555 -0.000031533 -0.000072830 15 16 -0.001208507 -0.000195570 -0.000214744 16 8 0.000275795 0.000149634 0.000530029 17 8 0.000781379 0.000290937 -0.000226729 18 1 -0.000027846 -0.000012240 0.000009429 19 1 -0.000012898 -0.000034772 -0.000007732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208507 RMS 0.000282451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833091 RMS 0.000133035 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -5.66D-05 DEPred=-4.68D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.0800D+00 3.9871D-01 Trust test= 1.21D+00 RLast= 1.33D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00268 0.01112 0.01276 0.01332 0.01628 Eigenvalues --- 0.02013 0.02029 0.02889 0.02969 0.02972 Eigenvalues --- 0.02987 0.05090 0.05190 0.05423 0.06954 Eigenvalues --- 0.08109 0.08416 0.09926 0.11529 0.12488 Eigenvalues --- 0.13361 0.15958 0.15994 0.16000 0.16001 Eigenvalues --- 0.16004 0.16057 0.18149 0.20373 0.23978 Eigenvalues --- 0.25006 0.25043 0.27598 0.29080 0.29341 Eigenvalues --- 0.31021 0.31886 0.32425 0.33346 0.35161 Eigenvalues --- 0.35785 0.35818 0.35865 0.35951 0.36073 Eigenvalues --- 0.36959 0.41488 0.57331 0.58445 0.69560 Eigenvalues --- 1.17746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.68138709D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16816 -0.11783 -0.12688 0.07655 Iteration 1 RMS(Cart)= 0.00382851 RMS(Int)= 0.00004765 Iteration 2 RMS(Cart)= 0.00000770 RMS(Int)= 0.00004737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82405 -0.00016 0.00021 -0.00032 -0.00014 2.82391 R2 2.53818 0.00007 -0.00035 0.00033 -0.00005 2.53813 R3 2.04766 0.00007 -0.00005 0.00027 0.00022 2.04789 R4 2.84907 -0.00021 -0.00022 -0.00083 -0.00104 2.84802 R5 2.08847 -0.00017 -0.00151 0.00029 -0.00123 2.08724 R6 3.54802 0.00047 0.00162 0.00180 0.00341 3.55143 R7 2.80672 -0.00006 -0.00019 0.00001 -0.00015 2.80657 R8 2.52454 -0.00015 -0.00002 -0.00003 -0.00004 2.52450 R9 2.89206 -0.00019 -0.00098 0.00023 -0.00073 2.89133 R10 2.51905 -0.00025 -0.00007 -0.00024 -0.00031 2.51874 R11 2.84925 -0.00001 -0.00014 -0.00006 -0.00020 2.84905 R12 2.09389 -0.00007 0.00068 -0.00057 0.00011 2.09400 R13 2.73503 -0.00043 -0.00011 -0.00083 -0.00094 2.73410 R14 2.04068 0.00005 0.00014 0.00009 0.00023 2.04091 R15 2.04054 -0.00002 -0.00010 0.00003 -0.00007 2.04047 R16 2.04247 -0.00003 -0.00010 0.00000 -0.00010 2.04238 R17 2.04373 -0.00004 -0.00005 -0.00008 -0.00013 2.04360 R18 2.04386 -0.00001 0.00007 -0.00004 0.00003 2.04389 R19 3.20682 0.00009 0.00196 -0.00084 0.00111 3.20793 R20 2.75408 -0.00083 -0.00053 -0.00042 -0.00095 2.75314 A1 2.02604 0.00000 0.00039 0.00023 0.00065 2.02670 A2 2.07099 -0.00009 -0.00059 -0.00050 -0.00111 2.06988 A3 2.18545 0.00009 0.00022 0.00024 0.00044 2.18589 A4 1.93718 0.00012 -0.00013 0.00172 0.00162 1.93879 A5 1.97785 0.00002 0.00009 0.00030 0.00038 1.97823 A6 1.82246 -0.00009 -0.00111 -0.00024 -0.00137 1.82109 A7 1.98103 0.00001 0.00076 0.00045 0.00117 1.98220 A8 1.80215 -0.00007 -0.00063 -0.00147 -0.00204 1.80011 A9 1.92823 -0.00001 0.00083 -0.00105 -0.00025 1.92798 A10 1.96615 0.00002 0.00055 -0.00065 0.00012 1.96626 A11 2.13718 0.00011 0.00001 0.00068 0.00060 2.13779 A12 2.17981 -0.00013 -0.00061 -0.00004 -0.00073 2.17907 A13 1.95320 0.00002 -0.00019 0.00028 0.00030 1.95350 A14 2.19406 -0.00015 -0.00016 -0.00059 -0.00086 2.19320 A15 2.13591 0.00013 0.00034 0.00031 0.00055 2.13645 A16 1.89060 0.00007 0.00069 0.00003 0.00078 1.89138 A17 1.99902 0.00000 0.00057 -0.00061 -0.00008 1.99894 A18 1.85083 0.00005 0.00110 0.00026 0.00133 1.85216 A19 2.00720 -0.00004 -0.00053 -0.00017 -0.00074 2.00646 A20 1.90451 -0.00007 -0.00146 -0.00034 -0.00175 1.90276 A21 1.80170 0.00000 -0.00042 0.00091 0.00047 1.80216 A22 2.00970 -0.00003 0.00023 -0.00050 -0.00020 2.00951 A23 2.19405 0.00006 -0.00009 0.00046 0.00035 2.19440 A24 2.07912 -0.00003 -0.00024 0.00004 -0.00022 2.07890 A25 2.15908 -0.00001 0.00002 -0.00004 -0.00003 2.15906 A26 2.15418 0.00000 0.00001 -0.00002 -0.00001 2.15417 A27 1.96990 0.00002 -0.00003 0.00006 0.00003 1.96993 A28 2.15404 -0.00001 0.00009 -0.00010 -0.00001 2.15403 A29 2.15730 -0.00003 -0.00015 -0.00011 -0.00026 2.15704 A30 1.97184 0.00004 0.00007 0.00021 0.00027 1.97211 A31 1.68801 -0.00020 0.00016 -0.00051 -0.00021 1.68780 A32 1.86362 -0.00019 -0.00224 0.00000 -0.00226 1.86135 A33 1.94237 0.00021 0.00148 0.00163 0.00307 1.94545 A34 2.04320 0.00017 -0.00085 0.00060 -0.00007 2.04313 D1 0.88734 -0.00011 -0.00092 -0.00025 -0.00112 0.88622 D2 3.14048 0.00003 0.00010 0.00212 0.00222 -3.14048 D3 -1.04341 -0.00003 0.00043 0.00084 0.00124 -1.04217 D4 -2.29242 -0.00006 -0.00034 -0.00110 -0.00141 -2.29384 D5 -0.03929 0.00008 0.00067 0.00126 0.00193 -0.03736 D6 2.06001 0.00002 0.00101 -0.00001 0.00095 2.06096 D7 -0.00053 0.00000 -0.00086 -0.00125 -0.00213 -0.00266 D8 3.11360 0.00002 -0.00367 -0.00106 -0.00476 3.10885 D9 -3.10112 -0.00005 -0.00146 -0.00031 -0.00178 -3.10290 D10 0.01301 -0.00003 -0.00428 -0.00012 -0.00441 0.00861 D11 -0.79618 0.00011 0.00129 0.00362 0.00491 -0.79128 D12 2.35535 0.00009 0.00179 0.00458 0.00636 2.36171 D13 -3.04762 -0.00004 0.00064 0.00132 0.00197 -3.04564 D14 0.10392 -0.00006 0.00114 0.00228 0.00342 0.10734 D15 1.14761 0.00002 -0.00036 0.00329 0.00296 1.15057 D16 -1.98404 0.00000 0.00014 0.00425 0.00441 -1.97963 D17 1.00941 0.00003 -0.00076 0.00009 -0.00064 1.00877 D18 -0.99192 -0.00007 -0.00182 -0.00147 -0.00327 -0.99518 D19 -1.01763 -0.00004 0.00007 -0.00112 -0.00108 -1.01871 D20 -3.01896 -0.00014 -0.00099 -0.00268 -0.00371 -3.02266 D21 -3.14157 0.00000 -0.00088 -0.00026 -0.00115 3.14047 D22 1.14029 -0.00010 -0.00194 -0.00182 -0.00377 1.13652 D23 -0.10231 -0.00007 -0.00018 -0.00434 -0.00454 -0.10685 D24 3.03217 -0.00006 -0.00292 -0.00237 -0.00532 3.02686 D25 3.02906 -0.00004 -0.00070 -0.00532 -0.00602 3.02303 D26 -0.11965 -0.00004 -0.00344 -0.00336 -0.00680 -0.12644 D27 -0.01685 -0.00001 -0.00039 -0.00133 -0.00170 -0.01855 D28 3.13201 0.00001 -0.00021 -0.00087 -0.00107 3.13093 D29 3.13593 -0.00003 0.00017 -0.00024 -0.00008 3.13585 D30 0.00160 -0.00001 0.00035 0.00021 0.00055 0.00215 D31 0.94486 -0.00004 -0.00095 0.00246 0.00153 0.94638 D32 -3.07223 -0.00004 -0.00061 0.00176 0.00113 -3.07109 D33 -1.09749 -0.00001 -0.00017 0.00270 0.00248 -1.09501 D34 -2.18990 -0.00005 0.00168 0.00058 0.00228 -2.18762 D35 0.07620 -0.00004 0.00201 -0.00013 0.00188 0.07809 D36 2.05093 -0.00002 0.00246 0.00082 0.00324 2.05417 D37 -3.14144 -0.00006 -0.00047 -0.00218 -0.00266 3.13909 D38 -0.00030 0.00000 0.00064 -0.00084 -0.00020 -0.00050 D39 -0.00765 -0.00006 -0.00348 -0.00003 -0.00351 -0.01116 D40 3.13348 0.00001 -0.00237 0.00132 -0.00105 3.13243 D41 -0.91574 0.00009 0.00148 0.00115 0.00257 -0.91317 D42 2.25138 0.00007 0.00408 0.00097 0.00501 2.25638 D43 3.10589 0.00007 0.00052 0.00209 0.00260 3.10848 D44 -0.01018 0.00005 0.00313 0.00191 0.00503 -0.00515 D45 1.09176 0.00015 0.00233 0.00129 0.00365 1.09541 D46 -2.02431 0.00012 0.00494 0.00111 0.00608 -2.01823 D47 1.11234 -0.00006 -0.00121 -0.00041 -0.00156 1.11078 D48 -0.92066 -0.00012 -0.00187 -0.00042 -0.00231 -0.92297 D49 -3.06315 -0.00004 -0.00027 -0.00056 -0.00084 -3.06398 D50 -0.07141 0.00006 0.00132 -0.00019 0.00115 -0.07026 D51 1.86533 -0.00018 -0.00067 0.00003 -0.00061 1.86471 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.015584 0.001800 NO RMS Displacement 0.003828 0.001200 NO Predicted change in Energy=-5.920922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625253 -1.420191 1.476919 2 6 0 -0.120880 -1.588542 0.080371 3 6 0 0.942306 -0.569123 -0.238688 4 6 0 0.574126 0.799583 0.204961 5 6 0 -0.857543 0.860616 0.741230 6 6 0 -1.004341 -0.179067 1.823140 7 1 0 2.328743 -1.892014 -1.176344 8 1 0 -0.692805 -2.294979 2.112983 9 1 0 0.176744 -2.625743 -0.155427 10 6 0 2.077485 -0.888701 -0.866290 11 6 0 1.368576 1.869088 0.165995 12 1 0 -1.201799 1.876553 1.019157 13 1 0 -1.417153 0.110976 2.778058 14 1 0 1.061346 2.851596 0.497312 15 16 0 -1.561816 -1.056154 -1.002296 16 8 0 -1.717470 0.510956 -0.368525 17 8 0 -2.693869 -1.895523 -0.632887 18 1 0 2.845488 -0.168724 -1.111016 19 1 0 2.385637 1.845925 -0.201246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494350 0.000000 3 C 2.474846 1.507109 0.000000 4 C 2.825559 2.490320 1.485173 0.000000 5 C 2.407754 2.641549 2.498770 1.530028 0.000000 6 C 1.343118 2.409226 2.862292 2.463294 1.507653 7 H 3.998564 2.769852 2.133412 3.497339 4.626714 8 H 1.083695 2.226582 3.344028 3.849932 3.444797 9 H 2.181996 1.104521 2.196065 3.467081 3.745456 10 C 3.616339 2.493743 1.335907 2.501594 3.776060 11 C 4.063647 3.765768 2.508056 1.332858 2.510680 12 H 3.377939 3.749212 3.487219 2.230849 1.108099 13 H 2.159755 3.441831 3.889774 3.325688 2.241382 14 H 4.696000 4.613710 3.501027 2.129228 2.775902 15 S 2.675104 1.879335 2.662879 3.076276 2.685125 16 O 2.885815 2.675537 2.873645 2.379832 1.446822 17 O 2.992724 2.687610 3.890566 4.318029 3.585610 18 H 4.506619 3.497802 2.131519 2.797946 4.266473 19 H 4.748600 4.261161 2.813727 2.131058 3.518140 6 7 8 9 10 6 C 0.000000 7 H 4.800057 0.000000 8 H 2.158275 4.484619 0.000000 9 H 3.360939 2.492335 2.451775 0.000000 10 C 4.151418 1.079769 4.304439 2.671228 0.000000 11 C 3.545674 4.107272 5.037808 4.661253 3.028789 12 H 2.216066 5.611332 4.342489 4.852906 4.685643 13 H 1.080004 5.803534 2.599159 4.316882 5.147147 14 H 3.899975 5.187414 5.672273 5.586576 4.108744 15 S 3.010507 3.983140 3.463356 2.490660 3.645689 16 O 2.405843 4.774796 3.883438 3.670468 4.075352 17 O 3.439883 5.051930 3.421056 3.000268 4.882007 18 H 4.840512 1.800283 5.237809 3.751304 1.080780 19 H 4.437418 3.863449 5.655046 4.987697 2.831152 11 12 13 14 15 11 C 0.000000 12 H 2.708278 0.000000 13 H 4.204059 2.501474 0.000000 14 H 1.081427 2.518900 4.342322 0.000000 15 S 4.302225 3.580036 3.959066 4.939668 0.000000 16 O 3.413783 2.014060 3.186089 3.734982 1.697565 17 O 5.595888 4.379964 4.158196 6.157446 1.456897 18 H 2.822181 5.010122 5.776957 3.859044 4.497074 19 H 1.081580 3.789461 5.132983 1.803637 4.964486 16 17 18 19 16 O 0.000000 17 O 2.610437 0.000000 18 H 4.672669 5.821934 0.000000 19 H 4.318056 6.323459 2.257865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541165 0.121984 1.716077 2 6 0 -0.334782 -0.962690 0.709116 3 6 0 1.071566 -0.939522 0.167797 4 6 0 1.526280 0.429553 -0.185200 5 6 0 0.400838 1.457483 -0.052072 6 6 0 -0.172207 1.357099 1.338813 7 1 0 1.454021 -3.034967 0.287301 8 1 0 -1.001652 -0.130960 2.663899 9 1 0 -0.654312 -1.957886 1.066120 10 6 0 1.801649 -2.048403 0.019449 11 6 0 2.758512 0.764804 -0.566935 12 1 0 0.673706 2.482527 -0.372559 13 1 0 -0.278103 2.255004 1.929541 14 1 0 3.049902 1.775464 -0.818219 15 16 0 -1.369443 -0.430679 -0.766805 16 8 0 -0.612809 1.069545 -1.008795 17 8 0 -2.733957 -0.267726 -0.282970 18 1 0 2.807531 -2.050475 -0.375876 19 1 0 3.569989 0.055751 -0.659471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6659441 0.9799001 0.8637964 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 351.2324523885 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001734 0.000237 0.000331 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340861152862E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9990 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 -0.000053819 -0.000042892 -0.000196660 2 6 0.000354292 0.000185831 0.000489919 3 6 0.000011956 -0.000188079 -0.000144609 4 6 -0.000078972 0.000056776 0.000079288 5 6 -0.000159262 0.000028793 -0.000224572 6 6 -0.000010610 -0.000033598 0.000156334 7 1 -0.000008343 -0.000010564 0.000005810 8 1 0.000013345 -0.000033063 0.000017693 9 1 -0.000055976 -0.000085598 -0.000056791 10 6 -0.000011046 0.000046986 0.000010153 11 6 0.000020723 0.000057941 -0.000087342 12 1 0.000101651 -0.000019136 -0.000002868 13 1 -0.000002124 -0.000004314 -0.000014262 14 1 0.000005823 -0.000007468 0.000030206 15 16 -0.000608498 -0.000012019 0.000033537 16 8 0.000111228 -0.000157753 0.000056224 17 8 0.000369414 0.000226393 -0.000167852 18 1 -0.000007284 0.000000961 -0.000007431 19 1 0.000007505 -0.000009198 0.000023223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608498 RMS 0.000150314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460039 RMS 0.000065561 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -7.64D-06 DEPred=-5.92D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 2.0800D+00 7.2047D-02 Trust test= 1.29D+00 RLast= 2.40D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00270 0.01085 0.01174 0.01308 0.01596 Eigenvalues --- 0.01956 0.02030 0.02889 0.02971 0.02975 Eigenvalues --- 0.03078 0.04833 0.05096 0.05449 0.06939 Eigenvalues --- 0.07853 0.08620 0.09871 0.11358 0.12555 Eigenvalues --- 0.13445 0.15925 0.15992 0.16000 0.16001 Eigenvalues --- 0.16018 0.16058 0.18153 0.20355 0.22897 Eigenvalues --- 0.25004 0.25115 0.27675 0.29264 0.29331 Eigenvalues --- 0.31095 0.31901 0.32680 0.33316 0.35310 Eigenvalues --- 0.35786 0.35816 0.35868 0.35956 0.36090 Eigenvalues --- 0.37031 0.41320 0.57367 0.58676 0.70657 Eigenvalues --- 1.13577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.47877611D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52113 -0.52505 -0.07299 0.11568 -0.03876 Iteration 1 RMS(Cart)= 0.00183287 RMS(Int)= 0.00001907 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00001902 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82391 -0.00012 -0.00015 -0.00051 -0.00065 2.82326 R2 2.53813 0.00003 0.00001 -0.00004 -0.00002 2.53811 R3 2.04789 0.00004 0.00013 0.00004 0.00017 2.04806 R4 2.84802 -0.00007 -0.00032 -0.00031 -0.00063 2.84739 R5 2.08724 0.00008 -0.00013 0.00017 0.00004 2.08728 R6 3.55143 0.00026 0.00129 0.00091 0.00220 3.55363 R7 2.80657 0.00007 0.00027 0.00002 0.00027 2.80684 R8 2.52450 -0.00004 0.00023 -0.00031 -0.00008 2.52441 R9 2.89133 -0.00003 0.00016 -0.00028 -0.00013 2.89121 R10 2.51874 0.00005 0.00010 -0.00003 0.00008 2.51881 R11 2.84905 0.00011 0.00002 0.00032 0.00034 2.84939 R12 2.09400 -0.00005 -0.00021 0.00004 -0.00017 2.09384 R13 2.73410 -0.00010 -0.00052 -0.00006 -0.00057 2.73352 R14 2.04091 -0.00001 0.00008 -0.00011 -0.00003 2.04089 R15 2.04047 0.00001 0.00003 -0.00003 0.00000 2.04047 R16 2.04238 0.00000 0.00002 -0.00005 -0.00003 2.04235 R17 2.04360 0.00000 -0.00003 0.00000 -0.00002 2.04358 R18 2.04389 0.00000 0.00002 -0.00002 0.00001 2.04390 R19 3.20793 -0.00016 -0.00004 -0.00051 -0.00055 3.20738 R20 2.75314 -0.00046 -0.00036 -0.00034 -0.00070 2.75244 A1 2.02670 0.00001 0.00024 -0.00003 0.00019 2.02689 A2 2.06988 -0.00001 -0.00041 0.00010 -0.00030 2.06958 A3 2.18589 0.00001 0.00017 -0.00003 0.00015 2.18604 A4 1.93879 0.00011 0.00106 0.00056 0.00161 1.94041 A5 1.97823 -0.00002 0.00017 -0.00006 0.00011 1.97834 A6 1.82109 -0.00002 -0.00036 -0.00009 -0.00044 1.82065 A7 1.98220 -0.00001 0.00042 0.00028 0.00071 1.98291 A8 1.80011 -0.00005 -0.00090 -0.00042 -0.00134 1.79877 A9 1.92798 -0.00002 -0.00061 -0.00036 -0.00096 1.92701 A10 1.96626 -0.00004 -0.00025 -0.00001 -0.00035 1.96592 A11 2.13779 0.00004 0.00038 0.00002 0.00043 2.13822 A12 2.17907 -0.00001 -0.00012 -0.00002 -0.00010 2.17897 A13 1.95350 -0.00001 0.00022 -0.00008 0.00006 1.95355 A14 2.19320 -0.00001 -0.00041 0.00011 -0.00025 2.19296 A15 2.13645 0.00002 0.00018 -0.00004 0.00019 2.13664 A16 1.89138 0.00003 0.00031 -0.00004 0.00025 1.89163 A17 1.99894 -0.00005 -0.00034 -0.00052 -0.00084 1.99810 A18 1.85216 -0.00001 0.00034 0.00011 0.00046 1.85262 A19 2.00646 0.00001 -0.00028 0.00014 -0.00012 2.00633 A20 1.90276 0.00000 -0.00050 0.00022 -0.00031 1.90245 A21 1.80216 0.00002 0.00050 0.00014 0.00064 1.80280 A22 2.00951 -0.00005 -0.00019 -0.00011 -0.00033 2.00918 A23 2.19440 0.00003 0.00020 0.00000 0.00021 2.19461 A24 2.07890 0.00002 -0.00001 0.00009 0.00009 2.07898 A25 2.15906 -0.00002 0.00000 -0.00014 -0.00013 2.15892 A26 2.15417 0.00001 0.00003 0.00002 0.00005 2.15422 A27 1.96993 0.00001 -0.00004 0.00012 0.00008 1.97001 A28 2.15403 0.00000 -0.00002 0.00001 -0.00002 2.15401 A29 2.15704 0.00000 -0.00005 -0.00002 -0.00007 2.15697 A30 1.97211 0.00001 0.00007 0.00002 0.00009 1.97220 A31 1.68780 -0.00006 -0.00015 -0.00004 -0.00024 1.68756 A32 1.86135 0.00002 -0.00044 0.00009 -0.00034 1.86102 A33 1.94545 0.00005 0.00115 0.00047 0.00164 1.94709 A34 2.04313 0.00008 0.00024 -0.00002 0.00015 2.04329 D1 0.88622 -0.00003 -0.00037 -0.00114 -0.00153 0.88469 D2 -3.14048 0.00003 0.00128 -0.00032 0.00096 -3.13952 D3 -1.04217 -0.00001 0.00040 -0.00085 -0.00043 -1.04260 D4 -2.29384 -0.00001 -0.00047 -0.00005 -0.00054 -2.29437 D5 -0.03736 0.00005 0.00118 0.00078 0.00196 -0.03540 D6 2.06096 0.00001 0.00029 0.00025 0.00056 2.06152 D7 -0.00266 0.00004 -0.00063 0.00150 0.00088 -0.00178 D8 3.10885 0.00003 -0.00126 0.00073 -0.00052 3.10833 D9 -3.10290 0.00002 -0.00050 0.00032 -0.00018 -3.10308 D10 0.00861 0.00001 -0.00113 -0.00045 -0.00158 0.00703 D11 -0.79128 0.00002 0.00204 0.00006 0.00210 -0.78918 D12 2.36171 0.00001 0.00262 0.00060 0.00323 2.36494 D13 -3.04564 -0.00004 0.00051 -0.00059 -0.00009 -3.04573 D14 0.10734 -0.00005 0.00110 -0.00005 0.00104 0.10838 D15 1.15057 0.00002 0.00160 -0.00003 0.00156 1.15213 D16 -1.97963 0.00001 0.00219 0.00051 0.00269 -1.97694 D17 1.00877 0.00004 -0.00027 -0.00020 -0.00048 1.00828 D18 -0.99518 0.00001 -0.00134 -0.00072 -0.00207 -0.99725 D19 -1.01871 -0.00006 -0.00095 -0.00061 -0.00155 -1.02027 D20 -3.02266 -0.00009 -0.00202 -0.00113 -0.00314 -3.02580 D21 3.14047 0.00000 -0.00061 -0.00051 -0.00113 3.13934 D22 1.13652 -0.00004 -0.00168 -0.00103 -0.00271 1.13381 D23 -0.10685 -0.00003 -0.00208 0.00020 -0.00186 -0.10871 D24 3.02686 -0.00003 -0.00121 -0.00139 -0.00258 3.02428 D25 3.02303 -0.00003 -0.00267 -0.00035 -0.00302 3.02002 D26 -0.12644 -0.00002 -0.00180 -0.00194 -0.00374 -0.13018 D27 -0.01855 0.00000 -0.00066 -0.00035 -0.00101 -0.01956 D28 3.13093 -0.00001 -0.00056 -0.00059 -0.00115 3.12978 D29 3.13585 0.00000 -0.00001 0.00027 0.00027 3.13611 D30 0.00215 -0.00001 0.00009 0.00002 0.00012 0.00227 D31 0.94638 -0.00001 0.00089 -0.00011 0.00078 0.94716 D32 -3.07109 -0.00001 0.00050 -0.00037 0.00014 -3.07095 D33 -1.09501 -0.00002 0.00115 -0.00040 0.00077 -1.09424 D34 -2.18762 -0.00001 0.00006 0.00142 0.00148 -2.18615 D35 0.07809 -0.00001 -0.00032 0.00116 0.00084 0.07892 D36 2.05417 -0.00002 0.00032 0.00113 0.00147 2.05564 D37 3.13909 0.00002 -0.00108 0.00206 0.00098 3.14007 D38 -0.00050 -0.00003 -0.00087 -0.00001 -0.00087 -0.00137 D39 -0.01116 0.00003 -0.00012 0.00031 0.00019 -0.01097 D40 3.13243 -0.00002 0.00009 -0.00176 -0.00167 3.13077 D41 -0.91317 0.00000 0.00081 -0.00093 -0.00010 -0.91327 D42 2.25638 0.00000 0.00139 -0.00022 0.00119 2.25757 D43 3.10848 0.00004 0.00122 -0.00030 0.00094 3.10942 D44 -0.00515 0.00004 0.00180 0.00042 0.00223 -0.00292 D45 1.09541 0.00000 0.00113 -0.00070 0.00041 1.09582 D46 -2.01823 0.00001 0.00171 0.00001 0.00171 -2.01652 D47 1.11078 0.00002 -0.00062 -0.00042 -0.00106 1.10972 D48 -0.92297 -0.00001 -0.00092 -0.00054 -0.00144 -0.92441 D49 -3.06398 -0.00004 -0.00062 -0.00089 -0.00150 -3.06548 D50 -0.07026 0.00001 0.00052 0.00080 0.00132 -0.06894 D51 1.86471 0.00002 0.00028 0.00102 0.00129 1.86600 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008456 0.001800 NO RMS Displacement 0.001833 0.001200 NO Predicted change in Energy=-1.280294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625770 -1.419564 1.477969 2 6 0 -0.119802 -1.588525 0.082438 3 6 0 0.942510 -0.569293 -0.238544 4 6 0 0.574170 0.799534 0.205078 5 6 0 -0.857648 0.860679 0.740743 6 6 0 -1.005043 -0.178310 1.823485 7 1 0 2.327725 -1.891480 -1.178735 8 1 0 -0.693346 -2.294207 2.114385 9 1 0 0.176988 -2.626064 -0.153024 10 6 0 2.076478 -0.888194 -0.868581 11 6 0 1.369209 1.868687 0.167101 12 1 0 -1.201113 1.876924 1.018169 13 1 0 -1.419391 0.112117 2.777606 14 1 0 1.062396 2.851091 0.499076 15 16 0 -1.560858 -1.056441 -1.002241 16 8 0 -1.717450 0.510263 -0.368474 17 8 0 -2.691714 -1.897803 -0.635170 18 1 0 2.843292 -0.167722 -1.115491 19 1 0 2.386890 1.844842 -0.198384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494007 0.000000 3 C 2.475658 1.506775 0.000000 4 C 2.825687 2.489872 1.485316 0.000000 5 C 2.407650 2.641284 2.498878 1.529960 0.000000 6 C 1.343109 2.409067 2.863179 2.463602 1.507831 7 H 4.000489 2.769969 2.133297 3.497349 4.626594 8 H 1.083786 2.226150 3.344791 3.850102 3.444879 9 H 2.181788 1.104542 2.196279 3.467090 3.745220 10 C 3.618121 2.493702 1.335863 2.501620 3.775921 11 C 4.063363 3.765188 2.508061 1.332899 2.510785 12 H 3.377762 3.748889 3.486894 2.230138 1.108011 13 H 2.159846 3.441663 3.891023 3.326369 2.241586 14 H 4.695384 4.613174 3.501069 2.129246 2.776097 15 S 2.675386 1.880501 2.662216 3.075809 2.684743 16 O 2.885368 2.675951 2.873623 2.379950 1.446518 17 O 2.993692 2.688001 3.889709 4.318291 3.586942 18 H 4.508607 3.497662 2.131494 2.797928 4.266166 19 H 4.747908 4.260326 2.813520 2.131057 3.518176 6 7 8 9 10 6 C 0.000000 7 H 4.801627 0.000000 8 H 2.158425 4.487059 0.000000 9 H 3.360846 2.493465 2.451276 0.000000 10 C 4.152942 1.079769 4.306609 2.672130 0.000000 11 C 3.545544 4.107175 5.037434 4.661187 3.028740 12 H 2.216070 5.610700 4.342563 4.852604 4.684903 13 H 1.079990 5.805851 2.599500 4.316787 5.149408 14 H 3.899440 5.187301 5.671503 5.586449 4.108662 15 S 3.010776 3.981145 3.463813 2.490983 3.643677 16 O 2.405482 4.773713 3.883096 3.670404 4.074271 17 O 3.441874 5.048789 3.422085 2.998714 4.879493 18 H 4.842249 1.800319 5.240405 3.752195 1.080763 19 H 4.436925 3.863249 5.654067 4.987457 2.831079 11 12 13 14 15 11 C 0.000000 12 H 2.707571 0.000000 13 H 4.204351 2.501562 0.000000 14 H 1.081415 2.518319 4.341998 0.000000 15 S 4.302212 3.579959 3.958887 4.940063 0.000000 16 O 3.414620 2.014236 3.185150 3.736264 1.697275 17 O 5.596533 4.382235 4.160002 6.158884 1.456526 18 H 2.822220 5.009021 5.779704 3.858970 4.494350 19 H 1.081583 3.788772 5.132896 1.803683 4.964709 16 17 18 19 16 O 0.000000 17 O 2.611340 0.000000 18 H 4.670982 5.818950 0.000000 19 H 4.319218 6.323796 2.258274 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541443 0.127222 1.716138 2 6 0 -0.334668 -0.960213 0.712751 3 6 0 1.070750 -0.939861 0.169837 4 6 0 1.526513 0.428335 -0.185807 5 6 0 0.401738 1.457241 -0.055369 6 6 0 -0.171619 1.361149 1.335883 7 1 0 1.450649 -3.035583 0.290604 8 1 0 -1.002157 -0.123271 2.664604 9 1 0 -0.655875 -1.954130 1.071872 10 6 0 1.799092 -2.049773 0.021031 11 6 0 2.759459 0.761866 -0.566884 12 1 0 0.676236 2.481026 -0.378172 13 1 0 -0.278050 2.260874 1.923715 14 1 0 3.052032 1.771877 -0.819346 15 16 0 -1.369173 -0.431373 -0.765902 16 8 0 -0.612337 1.067975 -1.010638 17 8 0 -2.733885 -0.269622 -0.283338 18 1 0 2.804078 -2.053572 -0.376507 19 1 0 3.570715 0.052120 -0.656021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6655057 0.9800761 0.8638201 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 351.2304770486 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001010 0.000055 0.000263 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340878297870E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9990 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 0.000074790 -0.000045082 -0.000051042 2 6 0.000065637 0.000063441 0.000134230 3 6 -0.000024636 -0.000024690 -0.000062059 4 6 0.000049278 0.000000759 0.000058135 5 6 -0.000043740 0.000040217 0.000009077 6 6 -0.000066455 0.000020759 0.000054513 7 1 0.000002526 -0.000013305 0.000004220 8 1 -0.000027596 0.000004027 0.000013942 9 1 -0.000001768 -0.000050264 -0.000034331 10 6 0.000028056 0.000009683 -0.000009831 11 6 0.000010635 -0.000012045 0.000031358 12 1 0.000014966 0.000015505 -0.000001415 13 1 0.000032619 0.000001693 -0.000014366 14 1 -0.000004794 0.000005518 -0.000010346 15 16 -0.000223729 -0.000020500 0.000037115 16 8 -0.000019244 -0.000127662 -0.000061914 17 8 0.000145143 0.000125097 -0.000072086 18 1 0.000001641 0.000001183 -0.000000121 19 1 -0.000013329 0.000005666 -0.000025076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223729 RMS 0.000056661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203119 RMS 0.000027871 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.71D-06 DEPred=-1.28D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 2.0800D+00 3.6293D-02 Trust test= 1.34D+00 RLast= 1.21D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00250 0.01066 0.01208 0.01304 0.01600 Eigenvalues --- 0.01869 0.02045 0.02912 0.02963 0.02976 Eigenvalues --- 0.03184 0.04433 0.05101 0.05467 0.06950 Eigenvalues --- 0.07934 0.08571 0.09965 0.11065 0.12532 Eigenvalues --- 0.13554 0.15963 0.15997 0.16001 0.16016 Eigenvalues --- 0.16051 0.16068 0.18101 0.20272 0.21112 Eigenvalues --- 0.25005 0.25136 0.27357 0.28478 0.29411 Eigenvalues --- 0.30556 0.31908 0.32501 0.33400 0.35339 Eigenvalues --- 0.35779 0.35811 0.35873 0.35957 0.36106 Eigenvalues --- 0.37031 0.42500 0.57376 0.58757 0.71190 Eigenvalues --- 1.08423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.46539517D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13263 -0.07039 -0.10084 0.04114 -0.00255 Iteration 1 RMS(Cart)= 0.00041136 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82326 -0.00002 -0.00013 -0.00004 -0.00016 2.82310 R2 2.53811 0.00004 0.00004 0.00002 0.00006 2.53817 R3 2.04806 0.00001 0.00004 0.00000 0.00004 2.04810 R4 2.84739 0.00000 -0.00018 0.00005 -0.00014 2.84725 R5 2.08728 0.00005 0.00008 0.00009 0.00017 2.08745 R6 3.55363 0.00010 0.00030 0.00040 0.00070 3.55434 R7 2.80684 0.00002 -0.00003 0.00015 0.00013 2.80697 R8 2.52441 0.00003 -0.00009 0.00015 0.00006 2.52447 R9 2.89121 0.00003 -0.00002 0.00018 0.00016 2.89137 R10 2.51881 -0.00001 -0.00006 0.00008 0.00001 2.51883 R11 2.84939 0.00001 0.00005 0.00001 0.00005 2.84944 R12 2.09384 0.00001 -0.00007 0.00007 0.00000 2.09384 R13 2.73352 0.00005 -0.00017 0.00018 0.00001 2.73353 R14 2.04089 -0.00002 0.00000 -0.00009 -0.00009 2.04080 R15 2.04047 0.00001 0.00000 0.00004 0.00004 2.04051 R16 2.04235 0.00000 -0.00001 0.00001 0.00000 2.04235 R17 2.04358 0.00000 -0.00001 0.00002 0.00001 2.04359 R18 2.04390 0.00000 -0.00001 0.00000 -0.00001 2.04389 R19 3.20738 -0.00009 -0.00004 -0.00030 -0.00035 3.20704 R20 2.75244 -0.00020 -0.00013 -0.00017 -0.00030 2.75214 A1 2.02689 0.00000 0.00001 0.00008 0.00009 2.02698 A2 2.06958 0.00002 -0.00005 0.00013 0.00007 2.06965 A3 2.18604 -0.00003 0.00005 -0.00022 -0.00017 2.18587 A4 1.94041 0.00002 0.00019 0.00014 0.00033 1.94074 A5 1.97834 0.00000 0.00005 0.00011 0.00016 1.97850 A6 1.82065 0.00000 0.00009 0.00002 0.00011 1.82076 A7 1.98291 -0.00001 0.00012 0.00006 0.00018 1.98309 A8 1.79877 -0.00001 -0.00018 -0.00022 -0.00040 1.79836 A9 1.92701 -0.00001 -0.00029 -0.00016 -0.00046 1.92656 A10 1.96592 -0.00001 -0.00012 -0.00008 -0.00019 1.96573 A11 2.13822 0.00001 0.00011 0.00006 0.00016 2.13838 A12 2.17897 0.00000 0.00001 0.00003 0.00003 2.17901 A13 1.95355 0.00000 0.00010 -0.00003 0.00008 1.95363 A14 2.19296 0.00000 -0.00011 0.00005 -0.00006 2.19290 A15 2.13664 -0.00001 0.00000 -0.00002 -0.00001 2.13663 A16 1.89163 0.00000 0.00018 -0.00020 -0.00001 1.89161 A17 1.99810 -0.00001 -0.00024 0.00000 -0.00025 1.99785 A18 1.85262 -0.00001 0.00001 0.00013 0.00014 1.85276 A19 2.00633 0.00001 -0.00005 0.00010 0.00005 2.00638 A20 1.90245 0.00000 -0.00010 -0.00002 -0.00012 1.90233 A21 1.80280 0.00001 0.00022 0.00000 0.00022 1.80302 A22 2.00918 -0.00002 -0.00008 -0.00004 -0.00012 2.00906 A23 2.19461 0.00001 0.00007 0.00003 0.00011 2.19471 A24 2.07898 0.00000 0.00000 0.00002 0.00002 2.07900 A25 2.15892 -0.00001 -0.00004 -0.00001 -0.00006 2.15887 A26 2.15422 0.00000 0.00000 0.00003 0.00003 2.15425 A27 1.97001 0.00000 0.00004 -0.00001 0.00003 1.97004 A28 2.15401 0.00000 -0.00002 0.00002 0.00000 2.15401 A29 2.15697 0.00000 -0.00002 0.00000 -0.00002 2.15695 A30 1.97220 0.00000 0.00004 -0.00003 0.00001 1.97222 A31 1.68756 -0.00001 -0.00001 -0.00006 -0.00008 1.68749 A32 1.86102 0.00003 0.00007 0.00013 0.00020 1.86121 A33 1.94709 -0.00001 0.00013 0.00014 0.00027 1.94736 A34 2.04329 0.00003 -0.00003 0.00016 0.00014 2.04342 D1 0.88469 0.00001 -0.00006 0.00004 -0.00002 0.88467 D2 -3.13952 0.00002 0.00030 0.00035 0.00065 -3.13887 D3 -1.04260 0.00001 0.00002 0.00023 0.00025 -1.04236 D4 -2.29437 0.00000 0.00002 -0.00038 -0.00036 -2.29473 D5 -0.03540 0.00001 0.00039 -0.00007 0.00031 -0.03508 D6 2.06152 0.00000 0.00011 -0.00020 -0.00009 2.06143 D7 -0.00178 0.00000 0.00015 -0.00025 -0.00010 -0.00189 D8 3.10833 0.00001 -0.00002 0.00029 0.00027 3.10860 D9 -3.10308 0.00001 0.00006 0.00019 0.00025 -3.10283 D10 0.00703 0.00002 -0.00011 0.00073 0.00062 0.00765 D11 -0.78918 0.00000 -0.00025 0.00073 0.00049 -0.78869 D12 2.36494 0.00000 -0.00032 0.00042 0.00010 2.36504 D13 -3.04573 -0.00001 -0.00057 0.00040 -0.00018 -3.04591 D14 0.10838 -0.00002 -0.00065 0.00009 -0.00056 0.10782 D15 1.15213 0.00001 -0.00016 0.00070 0.00054 1.15267 D16 -1.97694 0.00000 -0.00024 0.00039 0.00015 -1.97679 D17 1.00828 0.00000 -0.00040 -0.00001 -0.00042 1.00787 D18 -0.99725 0.00000 -0.00056 -0.00017 -0.00073 -0.99798 D19 -1.02027 -0.00002 -0.00057 -0.00009 -0.00066 -1.02093 D20 -3.02580 -0.00002 -0.00073 -0.00025 -0.00098 -3.02678 D21 3.13934 0.00000 -0.00046 0.00005 -0.00041 3.13893 D22 1.13381 0.00000 -0.00061 -0.00011 -0.00072 1.13309 D23 -0.10871 -0.00001 0.00043 -0.00101 -0.00058 -0.10929 D24 3.02428 0.00001 0.00084 -0.00051 0.00033 3.02461 D25 3.02002 -0.00001 0.00051 -0.00070 -0.00019 3.01983 D26 -0.13018 0.00001 0.00092 -0.00019 0.00073 -0.12945 D27 -0.01956 0.00000 0.00000 -0.00005 -0.00004 -0.01961 D28 3.12978 0.00000 0.00003 0.00014 0.00017 3.12995 D29 3.13611 -0.00001 -0.00008 -0.00039 -0.00047 3.13564 D30 0.00227 0.00000 -0.00005 -0.00021 -0.00026 0.00201 D31 0.94716 0.00001 -0.00041 0.00071 0.00031 0.94747 D32 -3.07095 0.00001 -0.00052 0.00068 0.00016 -3.07079 D33 -1.09424 0.00002 -0.00038 0.00076 0.00039 -1.09385 D34 -2.18615 0.00000 -0.00080 0.00023 -0.00057 -2.18672 D35 0.07892 -0.00001 -0.00091 0.00020 -0.00072 0.07821 D36 2.05564 0.00000 -0.00077 0.00028 -0.00049 2.05515 D37 3.14007 -0.00002 -0.00014 -0.00067 -0.00081 3.13926 D38 -0.00137 0.00001 -0.00018 0.00042 0.00024 -0.00113 D39 -0.01097 0.00000 0.00031 -0.00012 0.00019 -0.01078 D40 3.13077 0.00003 0.00027 0.00097 0.00124 3.13201 D41 -0.91327 0.00000 0.00015 0.00002 0.00016 -0.91311 D42 2.25757 0.00000 0.00030 -0.00049 -0.00019 2.25739 D43 3.10942 0.00001 0.00036 0.00011 0.00047 3.10989 D44 -0.00292 0.00000 0.00052 -0.00040 0.00012 -0.00280 D45 1.09582 -0.00001 0.00019 0.00006 0.00025 1.09607 D46 -2.01652 -0.00002 0.00035 -0.00044 -0.00009 -2.01662 D47 1.10972 0.00000 -0.00054 -0.00003 -0.00056 1.10916 D48 -0.92441 0.00000 -0.00070 0.00014 -0.00056 -0.92497 D49 -3.06548 -0.00001 -0.00071 0.00003 -0.00068 -3.06616 D50 -0.06894 0.00000 0.00072 -0.00014 0.00059 -0.06835 D51 1.86600 0.00003 0.00083 0.00001 0.00084 1.86685 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002631 0.001800 NO RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-2.194463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625750 -1.419581 1.478231 2 6 0 -0.119633 -1.588499 0.082841 3 6 0 0.942587 -0.569386 -0.238487 4 6 0 0.574300 0.799399 0.205533 5 6 0 -0.857654 0.860637 0.741063 6 6 0 -1.005222 -0.178369 1.823803 7 1 0 2.327845 -1.891545 -1.178682 8 1 0 -0.693639 -2.294246 2.114619 9 1 0 0.176744 -2.626175 -0.152962 10 6 0 2.076538 -0.888214 -0.868657 11 6 0 1.369187 1.868656 0.167066 12 1 0 -1.200796 1.876985 1.018513 13 1 0 -1.419472 0.112081 2.777906 14 1 0 1.062251 2.851158 0.498651 15 16 0 -1.560636 -1.056078 -1.002389 16 8 0 -1.717510 0.510193 -0.368110 17 8 0 -2.691459 -1.897755 -0.636562 18 1 0 2.843309 -0.167716 -1.115628 19 1 0 2.386534 1.844988 -0.199342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493922 0.000000 3 C 2.475810 1.506702 0.000000 4 C 2.825553 2.489709 1.485382 0.000000 5 C 2.407610 2.641249 2.499070 1.530045 0.000000 6 C 1.343140 2.409084 2.863546 2.463680 1.507858 7 H 4.000708 2.770095 2.133310 3.497449 4.626806 8 H 1.083807 2.226137 3.345069 3.850054 3.444828 9 H 2.181893 1.104634 2.196409 3.467150 3.745280 10 C 3.618369 2.493775 1.335893 2.501727 3.776131 11 C 4.063426 3.765049 2.508089 1.332905 2.510856 12 H 3.377775 3.748863 3.486957 2.230044 1.108011 13 H 2.159893 3.441647 3.891317 3.326355 2.241585 14 H 4.695544 4.613058 3.501116 2.129256 2.776144 15 S 2.675746 1.880874 2.662055 3.075682 2.684698 16 O 2.885297 2.676018 2.873745 2.380147 1.446523 17 O 2.994687 2.688396 3.889642 4.318443 3.587397 18 H 4.508840 3.497710 2.131539 2.798066 4.266373 19 H 4.748212 4.260203 2.813488 2.131049 3.518247 6 7 8 9 10 6 C 0.000000 7 H 4.802002 0.000000 8 H 2.158377 4.487467 0.000000 9 H 3.361012 2.493796 2.451462 0.000000 10 C 4.153368 1.079789 4.307058 2.672443 0.000000 11 C 3.545830 4.107211 5.037655 4.661314 3.028762 12 H 2.216128 5.610775 4.342559 4.852672 4.684939 13 H 1.079943 5.806160 2.599460 4.316937 5.149767 14 H 3.899809 5.187332 5.671832 5.586583 4.108675 15 S 3.011016 3.981127 3.464171 2.491028 3.643501 16 O 2.405401 4.773916 3.882928 3.670326 4.074419 17 O 3.442831 5.048500 3.423081 2.998509 4.879226 18 H 4.842681 1.800352 5.240861 3.752509 1.080763 19 H 4.437465 3.863189 5.654656 4.987647 2.830984 11 12 13 14 15 11 C 0.000000 12 H 2.707368 0.000000 13 H 4.204600 2.501633 0.000000 14 H 1.081419 2.518065 4.342407 0.000000 15 S 4.301808 3.579998 3.959185 4.939550 0.000000 16 O 3.414606 2.014407 3.185080 3.736103 1.697092 17 O 5.596474 4.382922 4.161248 6.158833 1.456369 18 H 2.822260 5.009006 5.780069 3.858972 4.494079 19 H 1.081578 3.788552 5.133484 1.803690 4.963992 16 17 18 19 16 O 0.000000 17 O 2.611294 0.000000 18 H 4.671126 5.818608 0.000000 19 H 4.318951 6.323393 2.258140 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541224 0.127994 1.716422 2 6 0 -0.334505 -0.959784 0.713522 3 6 0 1.070661 -0.939930 0.170137 4 6 0 1.526516 0.428259 -0.185693 5 6 0 0.401747 1.457345 -0.055644 6 6 0 -0.171564 1.361860 1.335698 7 1 0 1.450497 -3.035637 0.291589 8 1 0 -1.002092 -0.122005 2.664967 9 1 0 -0.656175 -1.953619 1.072737 10 6 0 1.798922 -2.049950 0.021467 11 6 0 2.759307 0.761472 -0.567572 12 1 0 0.676591 2.480922 -0.378816 13 1 0 -0.277758 2.261761 1.923217 14 1 0 3.051818 1.771304 -0.820843 15 16 0 -1.369025 -0.431481 -0.765785 16 8 0 -0.612550 1.067832 -1.010583 17 8 0 -2.733910 -0.270350 -0.283979 18 1 0 2.803821 -2.053946 -0.376292 19 1 0 3.570232 0.051458 -0.657517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651681 0.9800781 0.8638330 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 351.2250362461 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 -0.000016 0.000005 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880524746E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 0.9990 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 0.000032474 -0.000030717 -0.000037135 2 6 -0.000009182 -0.000000093 0.000018097 3 6 0.000015100 0.000007087 0.000019090 4 6 0.000009026 -0.000003133 -0.000031751 5 6 0.000021294 0.000011891 0.000055754 6 6 -0.000011615 0.000019624 0.000007467 7 1 -0.000004362 -0.000001129 -0.000002562 8 1 -0.000012930 0.000006054 0.000007426 9 1 0.000004091 -0.000000631 -0.000003913 10 6 -0.000009000 0.000007826 0.000017403 11 6 -0.000025992 -0.000008239 -0.000022221 12 1 -0.000006159 0.000003250 -0.000010932 13 1 0.000014298 -0.000000868 -0.000002889 14 1 0.000005834 -0.000002550 0.000014385 15 16 -0.000074809 -0.000014734 0.000037067 16 8 -0.000008790 -0.000050828 -0.000046244 17 8 0.000064779 0.000058715 -0.000026083 18 1 -0.000005226 -0.000000154 -0.000001823 19 1 0.000001170 -0.000001371 0.000008865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074809 RMS 0.000024011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090784 RMS 0.000012357 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.23D-07 DEPred=-2.19D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.78D-03 DXMaxT set to 1.24D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00268 0.01081 0.01163 0.01295 0.01641 Eigenvalues --- 0.01937 0.02048 0.02891 0.02945 0.02976 Eigenvalues --- 0.03774 0.04358 0.05112 0.05452 0.06915 Eigenvalues --- 0.07848 0.08393 0.09925 0.11181 0.12511 Eigenvalues --- 0.13335 0.15864 0.15985 0.16000 0.16003 Eigenvalues --- 0.16025 0.16066 0.17929 0.19361 0.20519 Eigenvalues --- 0.25020 0.25067 0.26980 0.28258 0.29456 Eigenvalues --- 0.30532 0.31910 0.32421 0.33367 0.35416 Eigenvalues --- 0.35760 0.35808 0.35884 0.35964 0.36117 Eigenvalues --- 0.37378 0.41745 0.57139 0.58827 0.72428 Eigenvalues --- 1.02120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.73299207D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94324 0.15231 -0.14509 0.04287 0.00667 Iteration 1 RMS(Cart)= 0.00020311 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82310 -0.00002 -0.00005 -0.00005 -0.00010 2.82300 R2 2.53817 0.00002 0.00001 0.00005 0.00005 2.53822 R3 2.04810 0.00000 0.00000 0.00000 0.00001 2.04810 R4 2.84725 0.00000 -0.00001 0.00000 -0.00001 2.84725 R5 2.08745 0.00000 0.00008 -0.00003 0.00005 2.08750 R6 3.55434 0.00001 -0.00003 0.00012 0.00008 3.55442 R7 2.80697 -0.00002 0.00002 -0.00005 -0.00003 2.80694 R8 2.52447 -0.00002 -0.00002 -0.00001 -0.00003 2.52444 R9 2.89137 -0.00001 0.00002 -0.00002 0.00001 2.89137 R10 2.51883 -0.00002 0.00001 -0.00005 -0.00004 2.51879 R11 2.84944 -0.00001 0.00004 -0.00005 0.00000 2.84943 R12 2.09384 0.00000 -0.00003 0.00003 0.00000 2.09383 R13 2.73353 0.00003 -0.00002 0.00007 0.00006 2.73359 R14 2.04080 -0.00001 -0.00001 -0.00002 -0.00003 2.04076 R15 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R16 2.04235 0.00000 0.00000 -0.00001 -0.00001 2.04234 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04389 0.00000 0.00000 0.00000 -0.00001 2.04388 R19 3.20704 -0.00004 -0.00009 -0.00009 -0.00018 3.20686 R20 2.75214 -0.00009 0.00000 -0.00010 -0.00010 2.75204 A1 2.02698 0.00000 -0.00003 0.00003 0.00000 2.02697 A2 2.06965 0.00001 0.00003 0.00007 0.00010 2.06976 A3 2.18587 -0.00001 0.00000 -0.00011 -0.00010 2.18576 A4 1.94074 0.00000 0.00003 -0.00007 -0.00004 1.94070 A5 1.97850 0.00000 -0.00002 0.00007 0.00006 1.97855 A6 1.82076 0.00001 0.00006 0.00001 0.00008 1.82083 A7 1.98309 0.00000 -0.00001 0.00000 -0.00001 1.98308 A8 1.79836 -0.00001 0.00002 -0.00004 -0.00002 1.79834 A9 1.92656 0.00000 -0.00008 0.00001 -0.00007 1.92649 A10 1.96573 0.00000 -0.00004 0.00005 0.00001 1.96573 A11 2.13838 0.00000 0.00001 0.00000 0.00000 2.13839 A12 2.17901 0.00000 0.00004 -0.00005 -0.00001 2.17900 A13 1.95363 0.00000 0.00000 0.00003 0.00003 1.95366 A14 2.19290 0.00001 0.00002 0.00000 0.00002 2.19291 A15 2.13663 -0.00001 -0.00002 -0.00003 -0.00005 2.13658 A16 1.89161 0.00000 0.00001 0.00000 0.00001 1.89162 A17 1.99785 0.00000 -0.00009 0.00008 0.00000 1.99785 A18 1.85276 -0.00001 -0.00005 -0.00005 -0.00011 1.85265 A19 2.00638 0.00001 0.00002 0.00008 0.00010 2.00648 A20 1.90233 0.00000 0.00007 -0.00004 0.00003 1.90236 A21 1.80302 0.00000 0.00005 -0.00009 -0.00004 1.80298 A22 2.00906 0.00000 -0.00002 0.00002 0.00000 2.00907 A23 2.19471 0.00000 0.00000 0.00000 0.00000 2.19472 A24 2.07900 0.00000 0.00002 -0.00002 0.00000 2.07900 A25 2.15887 0.00000 -0.00001 -0.00001 -0.00002 2.15884 A26 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A27 1.97004 0.00000 0.00001 0.00002 0.00003 1.97007 A28 2.15401 0.00000 0.00000 0.00001 0.00000 2.15402 A29 2.15695 0.00000 0.00001 -0.00001 0.00000 2.15695 A30 1.97222 0.00000 0.00000 0.00000 0.00000 1.97221 A31 1.68749 0.00001 0.00000 0.00001 0.00000 1.68749 A32 1.86121 0.00001 0.00011 0.00000 0.00011 1.86133 A33 1.94736 0.00000 -0.00006 0.00002 -0.00004 1.94731 A34 2.04342 0.00000 0.00000 0.00006 0.00006 2.04348 D1 0.88467 0.00000 -0.00005 0.00001 -0.00004 0.88463 D2 -3.13887 0.00000 -0.00005 0.00001 -0.00003 -3.13890 D3 -1.04236 0.00000 -0.00012 0.00008 -0.00004 -1.04240 D4 -2.29473 0.00000 0.00007 -0.00017 -0.00009 -2.29482 D5 -0.03508 0.00000 0.00008 -0.00017 -0.00009 -0.03517 D6 2.06143 0.00000 0.00001 -0.00010 -0.00009 2.06134 D7 -0.00189 0.00000 0.00023 -0.00005 0.00018 -0.00171 D8 3.10860 0.00000 0.00023 0.00010 0.00033 3.10892 D9 -3.10283 0.00000 0.00009 0.00014 0.00023 -3.10260 D10 0.00765 0.00000 0.00009 0.00029 0.00038 0.00803 D11 -0.78869 -0.00001 -0.00023 -0.00005 -0.00028 -0.78898 D12 2.36504 0.00000 -0.00023 -0.00001 -0.00024 2.36480 D13 -3.04591 -0.00001 -0.00023 -0.00009 -0.00032 -3.04623 D14 0.10782 0.00000 -0.00023 -0.00004 -0.00027 0.10755 D15 1.15267 0.00000 -0.00014 -0.00008 -0.00022 1.15245 D16 -1.97679 0.00000 -0.00014 -0.00004 -0.00018 -1.97696 D17 1.00787 0.00000 -0.00005 -0.00008 -0.00013 1.00774 D18 -0.99798 0.00000 -0.00001 -0.00010 -0.00012 -0.99810 D19 -1.02093 0.00000 -0.00012 0.00001 -0.00011 -1.02104 D20 -3.02678 0.00000 -0.00008 -0.00001 -0.00009 -3.02687 D21 3.13893 0.00000 -0.00008 0.00002 -0.00006 3.13888 D22 1.13309 0.00000 -0.00004 0.00000 -0.00004 1.13305 D23 -0.10929 0.00001 0.00027 0.00010 0.00037 -0.10892 D24 3.02461 0.00000 0.00029 -0.00009 0.00020 3.02481 D25 3.01983 0.00000 0.00027 0.00005 0.00032 3.02015 D26 -0.12945 0.00000 0.00029 -0.00014 0.00015 -0.12930 D27 -0.01961 0.00000 0.00004 0.00001 0.00005 -0.01956 D28 3.12995 -0.00001 -0.00002 -0.00010 -0.00012 3.12983 D29 3.13564 0.00001 0.00004 0.00006 0.00010 3.13574 D30 0.00201 0.00000 -0.00002 -0.00005 -0.00007 0.00194 D31 0.94747 0.00000 -0.00014 -0.00011 -0.00025 0.94722 D32 -3.07079 0.00000 -0.00017 0.00006 -0.00011 -3.07090 D33 -1.09385 0.00000 -0.00020 -0.00003 -0.00023 -1.09408 D34 -2.18672 0.00000 -0.00016 0.00008 -0.00009 -2.18681 D35 0.07821 0.00001 -0.00020 0.00025 0.00005 0.07826 D36 2.05515 0.00000 -0.00022 0.00015 -0.00007 2.05508 D37 3.13926 0.00002 0.00025 0.00022 0.00047 3.13973 D38 -0.00113 -0.00001 -0.00010 0.00010 0.00000 -0.00113 D39 -0.01078 0.00001 0.00028 0.00001 0.00029 -0.01050 D40 3.13201 -0.00001 -0.00008 -0.00010 -0.00018 3.13183 D41 -0.91311 0.00000 -0.00014 0.00008 -0.00007 -0.91318 D42 2.25739 0.00000 -0.00015 -0.00006 -0.00020 2.25718 D43 3.10989 0.00000 -0.00005 -0.00010 -0.00015 3.10974 D44 -0.00280 0.00000 -0.00005 -0.00023 -0.00028 -0.00309 D45 1.09607 -0.00001 -0.00017 -0.00001 -0.00018 1.09590 D46 -2.01662 -0.00001 -0.00017 -0.00014 -0.00031 -2.01693 D47 1.10916 0.00000 -0.00005 -0.00006 -0.00011 1.10904 D48 -0.92497 0.00001 -0.00007 -0.00001 -0.00008 -0.92505 D49 -3.06616 0.00000 -0.00016 -0.00003 -0.00019 -3.06634 D50 -0.06835 0.00000 0.00013 0.00005 0.00019 -0.06816 D51 1.86685 0.00001 0.00024 0.00006 0.00031 1.86715 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-3.654782D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,15) 1.8809 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.53 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5079 -DE/DX = 0.0 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,16) 1.4465 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0798 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0816 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6971 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4564 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 116.1372 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5824 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2409 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1962 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3596 -DE/DX = 0.0 ! ! A6 A(1,2,15) 104.3217 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6225 -DE/DX = 0.0 ! ! A8 A(3,2,15) 103.0386 -DE/DX = 0.0 ! ! A9 A(9,2,15) 110.3836 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6279 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5203 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.935 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6437 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4198 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3815 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.4686 -DE/DX = 0.0 ! ! A18 A(4,5,16) 106.1553 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9573 -DE/DX = 0.0 ! ! A20 A(6,5,16) 108.9954 -DE/DX = 0.0 ! ! A21 A(12,5,16) 103.3053 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1108 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7478 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.118 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.694 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.4297 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.875 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4159 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.5843 -DE/DX = 0.0 ! ! A30 A(14,11,19) 112.9998 -DE/DX = 0.0 ! ! A31 A(2,15,16) 96.6859 -DE/DX = 0.0 ! ! A32 A(2,15,17) 106.6396 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.5752 -DE/DX = 0.0 ! ! A34 A(5,16,15) 117.0795 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.6878 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8441 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -59.7227 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -131.4783 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -2.0102 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 118.1112 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.108 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 178.1095 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -177.779 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.4385 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.1888 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 135.5067 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -174.5178 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 6.1777 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 66.0429 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -113.2616 -DE/DX = 0.0 ! ! D17 D(1,2,15,16) 57.7465 -DE/DX = 0.0 ! ! D18 D(1,2,15,17) -57.18 -DE/DX = 0.0 ! ! D19 D(3,2,15,16) -58.495 -DE/DX = 0.0 ! ! D20 D(3,2,15,17) -173.4216 -DE/DX = 0.0 ! ! D21 D(9,2,15,16) 179.8477 -DE/DX = 0.0 ! ! D22 D(9,2,15,17) 64.9212 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -6.2618 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 173.2974 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 173.0236 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -7.4172 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -1.1235 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 179.3331 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 179.6587 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) 0.1153 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.2859 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -175.9433 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) -62.6732 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -125.2898 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 4.481 -DE/DX = 0.0 ! ! D36 D(11,4,5,16) 117.7511 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) 179.8664 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) -0.0649 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) -0.6179 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) 179.4508 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3172 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) 129.3387 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 178.1836 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) -0.1605 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) 62.8004 -DE/DX = 0.0 ! ! D46 D(16,5,6,13) -115.5438 -DE/DX = 0.0 ! ! D47 D(4,5,16,15) 63.5501 -DE/DX = 0.0 ! ! D48 D(6,5,16,15) -52.9971 -DE/DX = 0.0 ! ! D49 D(12,5,16,15) -175.678 -DE/DX = 0.0 ! ! D50 D(2,15,16,5) -3.9162 -DE/DX = 0.0 ! ! D51 D(17,15,16,5) 106.9624 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625750 -1.419581 1.478231 2 6 0 -0.119633 -1.588499 0.082841 3 6 0 0.942587 -0.569386 -0.238487 4 6 0 0.574300 0.799399 0.205533 5 6 0 -0.857654 0.860637 0.741063 6 6 0 -1.005222 -0.178369 1.823803 7 1 0 2.327845 -1.891545 -1.178682 8 1 0 -0.693639 -2.294246 2.114619 9 1 0 0.176744 -2.626175 -0.152962 10 6 0 2.076538 -0.888214 -0.868657 11 6 0 1.369187 1.868656 0.167066 12 1 0 -1.200796 1.876985 1.018513 13 1 0 -1.419472 0.112081 2.777906 14 1 0 1.062251 2.851158 0.498651 15 16 0 -1.560636 -1.056078 -1.002389 16 8 0 -1.717510 0.510193 -0.368110 17 8 0 -2.691459 -1.897755 -0.636562 18 1 0 2.843309 -0.167716 -1.115628 19 1 0 2.386534 1.844988 -0.199342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493922 0.000000 3 C 2.475810 1.506702 0.000000 4 C 2.825553 2.489709 1.485382 0.000000 5 C 2.407610 2.641249 2.499070 1.530045 0.000000 6 C 1.343140 2.409084 2.863546 2.463680 1.507858 7 H 4.000708 2.770095 2.133310 3.497449 4.626806 8 H 1.083807 2.226137 3.345069 3.850054 3.444828 9 H 2.181893 1.104634 2.196409 3.467150 3.745280 10 C 3.618369 2.493775 1.335893 2.501727 3.776131 11 C 4.063426 3.765049 2.508089 1.332905 2.510856 12 H 3.377775 3.748863 3.486957 2.230044 1.108011 13 H 2.159893 3.441647 3.891317 3.326355 2.241585 14 H 4.695544 4.613058 3.501116 2.129256 2.776144 15 S 2.675746 1.880874 2.662055 3.075682 2.684698 16 O 2.885297 2.676018 2.873745 2.380147 1.446523 17 O 2.994687 2.688396 3.889642 4.318443 3.587397 18 H 4.508840 3.497710 2.131539 2.798066 4.266373 19 H 4.748212 4.260203 2.813488 2.131049 3.518247 6 7 8 9 10 6 C 0.000000 7 H 4.802002 0.000000 8 H 2.158377 4.487467 0.000000 9 H 3.361012 2.493796 2.451462 0.000000 10 C 4.153368 1.079789 4.307058 2.672443 0.000000 11 C 3.545830 4.107211 5.037655 4.661314 3.028762 12 H 2.216128 5.610775 4.342559 4.852672 4.684939 13 H 1.079943 5.806160 2.599460 4.316937 5.149767 14 H 3.899809 5.187332 5.671832 5.586583 4.108675 15 S 3.011016 3.981127 3.464171 2.491028 3.643501 16 O 2.405401 4.773916 3.882928 3.670326 4.074419 17 O 3.442831 5.048500 3.423081 2.998509 4.879226 18 H 4.842681 1.800352 5.240861 3.752509 1.080763 19 H 4.437465 3.863189 5.654656 4.987647 2.830984 11 12 13 14 15 11 C 0.000000 12 H 2.707368 0.000000 13 H 4.204600 2.501633 0.000000 14 H 1.081419 2.518065 4.342407 0.000000 15 S 4.301808 3.579998 3.959185 4.939550 0.000000 16 O 3.414606 2.014407 3.185080 3.736103 1.697092 17 O 5.596474 4.382922 4.161248 6.158833 1.456369 18 H 2.822260 5.009006 5.780069 3.858972 4.494079 19 H 1.081578 3.788552 5.133484 1.803690 4.963992 16 17 18 19 16 O 0.000000 17 O 2.611294 0.000000 18 H 4.671126 5.818608 0.000000 19 H 4.318951 6.323393 2.258140 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541224 0.127994 1.716422 2 6 0 -0.334505 -0.959784 0.713522 3 6 0 1.070661 -0.939930 0.170137 4 6 0 1.526516 0.428259 -0.185693 5 6 0 0.401747 1.457345 -0.055644 6 6 0 -0.171564 1.361860 1.335698 7 1 0 1.450497 -3.035637 0.291589 8 1 0 -1.002092 -0.122005 2.664967 9 1 0 -0.656175 -1.953619 1.072737 10 6 0 1.798922 -2.049950 0.021467 11 6 0 2.759307 0.761472 -0.567572 12 1 0 0.676591 2.480922 -0.378816 13 1 0 -0.277758 2.261761 1.923217 14 1 0 3.051818 1.771304 -0.820843 15 16 0 -1.369025 -0.431481 -0.765785 16 8 0 -0.612550 1.067832 -1.010583 17 8 0 -2.733910 -0.270350 -0.283979 18 1 0 2.803821 -2.053946 -0.376292 19 1 0 3.570232 0.051458 -0.657517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651681 0.9800781 0.8638330 ********************************************************************** 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 -- -1.17484 -1.11394 -1.04103 -1.01046 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80176 -0.78430 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53122 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43656 -0.41082 Alpha occ. eigenvalues -- -0.40024 -0.38628 -0.36634 -0.32436 Alpha virt. eigenvalues -- -0.01177 -0.00286 0.01383 0.03073 0.04614 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11457 0.12667 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20258 0.20494 0.20581 0.20896 Alpha virt. eigenvalues -- 0.21124 0.21382 0.21589 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22674 0.23114 0.26569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062041 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422801 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909722 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047443 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838394 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269278 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845595 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384542 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320835 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850710 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830678 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841008 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812564 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572674 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659591 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834862 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840578 Mulliken charges: 1 1 C -0.062041 2 C -0.422801 3 C 0.090278 4 C -0.047443 5 C 0.161606 6 C -0.269278 7 H 0.161806 8 H 0.154405 9 H 0.181509 10 C -0.384542 11 C -0.320835 12 H 0.149290 13 H 0.169322 14 H 0.158992 15 S 1.187436 16 O -0.572674 17 O -0.659591 18 H 0.165138 19 H 0.159422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092364 2 C -0.241292 3 C 0.090278 4 C -0.047443 5 C 0.310896 6 C -0.099956 10 C -0.057598 11 C -0.002421 15 S 1.187436 16 O -0.572674 17 O -0.659591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6558 Y= -1.1142 Z= 0.5409 Tot= 3.8599 N-N= 3.512250362461D+02 E-N=-6.304201948991D+02 KE=-3.450269909804D+01 1|1| IMPERIAL COLLEGE-CHWS-109|FOpt|RPM6|ZDO|C8H8O2S1|DK1814|07-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.6257502051,-1.4195808683,1.4782307292|C,-0.119 632778,-1.5884985377,0.0828406581|C,0.9425866983,-0.5693861154,-0.2384 874747|C,0.5743003927,0.7993985804,0.2055328595|C,-0.857654085,0.86063 67202,0.7410634821|C,-1.0052215691,-0.1783691221,1.8238034903|H,2.3278 448485,-1.8915454805,-1.1786822186|H,-0.6936390363,-2.2942457531,2.114 6186904|H,0.176743792,-2.6261754651,-0.1529619522|C,2.0765382291,-0.88 8213597,-0.8686573502|C,1.3691868331,1.8686562928,0.1670659778|H,-1.20 07959,1.8769849243,1.0185126685|H,-1.4194723005,0.1120811499,2.7779060 13|H,1.0622514231,2.8511580832,0.4986514713|S,-1.5606362052,-1.0560775 276,-1.0023886556|O,-1.7175101771,0.5101927133,-0.3681096175|O,-2.6914 593807,-1.8977549389,-0.63656163|H,2.8433090093,-0.1677155477,-1.11562 79892|H,2.3865337908,1.8449878393,-0.1993424022||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0340881|RMSD=4.442e-009|RMSF=2.401e-005|Dipole=1.4 742547,0.3529375,0.0901423|PG=C01 [X(C8H8O2S1)]||@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 17:47:04 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6257502051,-1.4195808683,1.4782307292 C,0,-0.119632778,-1.5884985377,0.0828406581 C,0,0.9425866983,-0.5693861154,-0.2384874747 C,0,0.5743003927,0.7993985804,0.2055328595 C,0,-0.857654085,0.8606367202,0.7410634821 C,0,-1.0052215691,-0.1783691221,1.8238034903 H,0,2.3278448485,-1.8915454805,-1.1786822186 H,0,-0.6936390363,-2.2942457531,2.1146186904 H,0,0.176743792,-2.6261754651,-0.1529619522 C,0,2.0765382291,-0.888213597,-0.8686573502 C,0,1.3691868331,1.8686562928,0.1670659778 H,0,-1.2007959,1.8769849243,1.0185126685 H,0,-1.4194723005,0.1120811499,2.777906013 H,0,1.0622514231,2.8511580832,0.4986514713 S,0,-1.5606362052,-1.0560775276,-1.0023886556 O,0,-1.7175101771,0.5101927133,-0.3681096175 O,0,-2.6914593807,-1.8977549389,-0.63656163 H,0,2.8433090093,-0.1677155477,-1.1156279892 H,0,2.3865337908,1.8449878393,-0.1993424022 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3431 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.8809 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.53 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5079 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.108 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.4465 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6971 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4564 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1372 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.5824 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2409 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1962 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.3596 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 104.3217 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.6225 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 103.0386 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 110.3836 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6279 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.5203 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.8478 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.935 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.6437 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.4198 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.3815 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.4686 calculate D2E/DX2 analytically ! ! A18 A(4,5,16) 106.1553 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.9573 calculate D2E/DX2 analytically ! ! A20 A(6,5,16) 108.9954 calculate D2E/DX2 analytically ! ! A21 A(12,5,16) 103.3053 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1108 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.7478 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.118 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.694 calculate D2E/DX2 analytically ! ! A26 A(3,10,18) 123.4297 calculate D2E/DX2 analytically ! ! A27 A(7,10,18) 112.875 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4159 calculate D2E/DX2 analytically ! ! A29 A(4,11,19) 123.5843 calculate D2E/DX2 analytically ! ! A30 A(14,11,19) 112.9998 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 96.6859 calculate D2E/DX2 analytically ! ! A32 A(2,15,17) 106.6396 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 111.5752 calculate D2E/DX2 analytically ! ! A34 A(5,16,15) 117.0795 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.6878 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8441 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -59.7227 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -131.4783 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -2.0102 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,15) 118.1112 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.108 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 178.1095 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -177.779 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.4385 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -45.1888 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 135.5067 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -174.5178 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 6.1777 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) 66.0429 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,10) -113.2616 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,16) 57.7465 calculate D2E/DX2 analytically ! ! D18 D(1,2,15,17) -57.18 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,16) -58.495 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,17) -173.4216 calculate D2E/DX2 analytically ! ! D21 D(9,2,15,16) 179.8477 calculate D2E/DX2 analytically ! ! D22 D(9,2,15,17) 64.9212 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -6.2618 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 173.2974 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 173.0236 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) -7.4172 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -1.1235 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,18) 179.3331 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 179.6587 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,18) 0.1153 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 54.2859 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) -175.9433 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,16) -62.6732 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -125.2898 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) 4.481 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,16) 117.7511 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) 179.8664 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,19) -0.0649 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) -0.6179 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,19) 179.4508 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -52.3172 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) 129.3387 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) 178.1836 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) -0.1605 calculate D2E/DX2 analytically ! ! D45 D(16,5,6,1) 62.8004 calculate D2E/DX2 analytically ! ! D46 D(16,5,6,13) -115.5438 calculate D2E/DX2 analytically ! ! D47 D(4,5,16,15) 63.5501 calculate D2E/DX2 analytically ! ! D48 D(6,5,16,15) -52.9971 calculate D2E/DX2 analytically ! ! D49 D(12,5,16,15) -175.678 calculate D2E/DX2 analytically ! ! D50 D(2,15,16,5) -3.9162 calculate D2E/DX2 analytically ! ! D51 D(17,15,16,5) 106.9624 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625750 -1.419581 1.478231 2 6 0 -0.119633 -1.588499 0.082841 3 6 0 0.942587 -0.569386 -0.238487 4 6 0 0.574300 0.799399 0.205533 5 6 0 -0.857654 0.860637 0.741063 6 6 0 -1.005222 -0.178369 1.823803 7 1 0 2.327845 -1.891545 -1.178682 8 1 0 -0.693639 -2.294246 2.114619 9 1 0 0.176744 -2.626175 -0.152962 10 6 0 2.076538 -0.888214 -0.868657 11 6 0 1.369187 1.868656 0.167066 12 1 0 -1.200796 1.876985 1.018513 13 1 0 -1.419472 0.112081 2.777906 14 1 0 1.062251 2.851158 0.498651 15 16 0 -1.560636 -1.056078 -1.002389 16 8 0 -1.717510 0.510193 -0.368110 17 8 0 -2.691459 -1.897755 -0.636562 18 1 0 2.843309 -0.167716 -1.115628 19 1 0 2.386534 1.844988 -0.199342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493922 0.000000 3 C 2.475810 1.506702 0.000000 4 C 2.825553 2.489709 1.485382 0.000000 5 C 2.407610 2.641249 2.499070 1.530045 0.000000 6 C 1.343140 2.409084 2.863546 2.463680 1.507858 7 H 4.000708 2.770095 2.133310 3.497449 4.626806 8 H 1.083807 2.226137 3.345069 3.850054 3.444828 9 H 2.181893 1.104634 2.196409 3.467150 3.745280 10 C 3.618369 2.493775 1.335893 2.501727 3.776131 11 C 4.063426 3.765049 2.508089 1.332905 2.510856 12 H 3.377775 3.748863 3.486957 2.230044 1.108011 13 H 2.159893 3.441647 3.891317 3.326355 2.241585 14 H 4.695544 4.613058 3.501116 2.129256 2.776144 15 S 2.675746 1.880874 2.662055 3.075682 2.684698 16 O 2.885297 2.676018 2.873745 2.380147 1.446523 17 O 2.994687 2.688396 3.889642 4.318443 3.587397 18 H 4.508840 3.497710 2.131539 2.798066 4.266373 19 H 4.748212 4.260203 2.813488 2.131049 3.518247 6 7 8 9 10 6 C 0.000000 7 H 4.802002 0.000000 8 H 2.158377 4.487467 0.000000 9 H 3.361012 2.493796 2.451462 0.000000 10 C 4.153368 1.079789 4.307058 2.672443 0.000000 11 C 3.545830 4.107211 5.037655 4.661314 3.028762 12 H 2.216128 5.610775 4.342559 4.852672 4.684939 13 H 1.079943 5.806160 2.599460 4.316937 5.149767 14 H 3.899809 5.187332 5.671832 5.586583 4.108675 15 S 3.011016 3.981127 3.464171 2.491028 3.643501 16 O 2.405401 4.773916 3.882928 3.670326 4.074419 17 O 3.442831 5.048500 3.423081 2.998509 4.879226 18 H 4.842681 1.800352 5.240861 3.752509 1.080763 19 H 4.437465 3.863189 5.654656 4.987647 2.830984 11 12 13 14 15 11 C 0.000000 12 H 2.707368 0.000000 13 H 4.204600 2.501633 0.000000 14 H 1.081419 2.518065 4.342407 0.000000 15 S 4.301808 3.579998 3.959185 4.939550 0.000000 16 O 3.414606 2.014407 3.185080 3.736103 1.697092 17 O 5.596474 4.382922 4.161248 6.158833 1.456369 18 H 2.822260 5.009006 5.780069 3.858972 4.494079 19 H 1.081578 3.788552 5.133484 1.803690 4.963992 16 17 18 19 16 O 0.000000 17 O 2.611294 0.000000 18 H 4.671126 5.818608 0.000000 19 H 4.318951 6.323393 2.258140 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541224 0.127994 1.716422 2 6 0 -0.334505 -0.959784 0.713522 3 6 0 1.070661 -0.939930 0.170137 4 6 0 1.526516 0.428259 -0.185693 5 6 0 0.401747 1.457345 -0.055644 6 6 0 -0.171564 1.361860 1.335698 7 1 0 1.450497 -3.035637 0.291589 8 1 0 -1.002092 -0.122005 2.664967 9 1 0 -0.656175 -1.953619 1.072737 10 6 0 1.798922 -2.049950 0.021467 11 6 0 2.759307 0.761472 -0.567572 12 1 0 0.676591 2.480922 -0.378816 13 1 0 -0.277758 2.261761 1.923217 14 1 0 3.051818 1.771304 -0.820843 15 16 0 -1.369025 -0.431481 -0.765785 16 8 0 -0.612550 1.067832 -1.010583 17 8 0 -2.733910 -0.270350 -0.283979 18 1 0 2.803821 -2.053946 -0.376292 19 1 0 3.570232 0.051458 -0.657517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651681 0.9800781 0.8638330 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 351.2250362461 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880524776E-01 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17484 -1.11394 -1.04103 -1.01046 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80176 -0.78430 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53122 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43656 -0.41082 Alpha occ. eigenvalues -- -0.40024 -0.38628 -0.36634 -0.32436 Alpha virt. eigenvalues -- -0.01177 -0.00286 0.01383 0.03073 0.04614 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11457 0.12667 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20258 0.20494 0.20581 0.20896 Alpha virt. eigenvalues -- 0.21124 0.21382 0.21589 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22674 0.23114 0.26569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062041 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422801 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909722 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047443 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838394 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269278 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845595 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384542 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320835 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850710 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830678 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841008 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812564 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572674 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659591 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834862 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840578 Mulliken charges: 1 1 C -0.062041 2 C -0.422801 3 C 0.090278 4 C -0.047443 5 C 0.161606 6 C -0.269278 7 H 0.161806 8 H 0.154405 9 H 0.181509 10 C -0.384542 11 C -0.320835 12 H 0.149290 13 H 0.169322 14 H 0.158992 15 S 1.187436 16 O -0.572674 17 O -0.659591 18 H 0.165138 19 H 0.159422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092364 2 C -0.241292 3 C 0.090278 4 C -0.047443 5 C 0.310896 6 C -0.099956 10 C -0.057598 11 C -0.002421 15 S 1.187436 16 O -0.572674 17 O -0.659591 APT charges: 1 1 C 0.005065 2 C -0.587212 3 C 0.227673 4 C -0.057819 5 C 0.368124 6 C -0.387629 7 H 0.210540 8 H 0.172487 9 H 0.174023 10 C -0.514747 11 C -0.411237 12 H 0.105459 13 H 0.204250 14 H 0.206534 15 S 1.476192 16 O -0.777571 17 O -0.775096 18 H 0.186289 19 H 0.174689 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177552 2 C -0.413189 3 C 0.227673 4 C -0.057819 5 C 0.473583 6 C -0.183379 10 C -0.117919 11 C -0.030014 15 S 1.476192 16 O -0.777571 17 O -0.775096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6558 Y= -1.1142 Z= 0.5409 Tot= 3.8599 N-N= 3.512250362461D+02 E-N=-6.304201948586D+02 KE=-3.450269909821D+01 Exact polarizability: 118.146 7.057 107.595 -5.892 -8.027 57.158 Approx polarizability: 88.060 8.800 85.170 -7.801 -8.357 44.201 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 --- -0.2460 -0.1150 -0.0782 1.5237 2.1332 2.9273 Low frequencies --- 61.6098 114.8564 173.1497 Diagonal vibrational polarizability: 21.0984344 25.9960901 22.2654707 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 -- 61.6097 114.8564 173.1497 Red. masses -- 3.9440 6.6759 5.4242 Frc consts -- 0.0088 0.0519 0.0958 IR Inten -- 0.3071 3.4138 5.4899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.02 0.03 0.16 0.10 0.13 0.01 -0.06 2 6 -0.02 -0.02 -0.03 -0.02 0.11 0.15 -0.02 0.03 -0.12 3 6 0.01 -0.01 0.05 -0.07 0.02 0.03 -0.01 -0.02 -0.09 4 6 -0.03 -0.02 -0.04 -0.02 0.00 0.01 0.01 -0.03 -0.10 5 6 0.01 0.01 0.09 0.03 0.06 0.05 0.03 0.00 -0.10 6 6 0.02 -0.06 0.09 0.09 0.13 0.07 0.20 0.00 -0.03 7 1 0.11 0.03 0.34 -0.28 -0.03 -0.22 0.06 0.02 0.28 8 1 -0.04 -0.11 0.00 0.03 0.21 0.12 0.20 -0.01 -0.03 9 1 -0.06 -0.03 -0.10 -0.04 0.14 0.22 -0.06 0.03 -0.14 10 6 0.09 0.01 0.26 -0.22 -0.05 -0.19 0.06 -0.01 0.18 11 6 -0.10 -0.06 -0.30 -0.02 -0.08 -0.06 0.10 -0.02 0.21 12 1 0.03 0.02 0.16 0.07 0.03 0.00 0.06 -0.01 -0.12 13 1 0.04 -0.09 0.14 0.15 0.15 0.05 0.35 -0.03 0.03 14 1 -0.13 -0.07 -0.38 0.03 -0.10 -0.09 0.17 -0.02 0.30 15 16 0.03 0.05 -0.04 0.11 -0.03 0.02 -0.10 0.08 -0.04 16 8 -0.02 0.10 0.09 -0.06 0.10 0.13 -0.15 0.12 0.05 17 8 0.00 -0.02 -0.10 -0.01 -0.31 -0.26 -0.10 -0.25 0.05 18 1 0.13 0.02 0.36 -0.28 -0.13 -0.36 0.11 -0.03 0.30 19 1 -0.13 -0.08 -0.45 -0.06 -0.12 -0.08 0.12 -0.03 0.37 4 5 6 A A A Frequencies -- 217.2098 288.5361 300.4219 Red. masses -- 6.8253 8.0402 3.0540 Frc consts -- 0.1897 0.3944 0.1624 IR Inten -- 19.7654 10.6892 2.0163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.03 -0.11 -0.08 0.02 -0.02 -0.06 0.02 -0.03 2 6 0.00 0.02 -0.06 -0.03 0.04 -0.03 0.03 -0.03 0.04 3 6 0.01 0.01 0.04 0.02 0.11 0.03 0.00 -0.02 0.01 4 6 0.04 0.00 0.07 0.18 0.08 0.10 -0.04 -0.01 -0.02 5 6 0.07 0.04 0.06 0.14 -0.01 0.09 -0.01 0.01 -0.03 6 6 -0.18 0.04 -0.05 0.07 0.00 0.06 -0.08 0.02 -0.05 7 1 -0.13 -0.02 -0.12 0.20 0.11 -0.26 0.41 0.03 -0.10 8 1 -0.47 0.04 -0.23 -0.22 0.03 -0.08 -0.15 0.06 -0.07 9 1 -0.05 0.02 -0.10 0.08 0.01 -0.03 0.05 -0.03 0.06 10 6 -0.06 -0.03 -0.05 0.12 0.19 -0.07 0.19 0.11 -0.08 11 6 0.03 -0.10 -0.08 0.16 -0.06 -0.11 0.04 -0.25 0.04 12 1 0.13 0.03 0.10 0.01 0.00 0.02 0.04 0.00 -0.03 13 1 -0.36 0.04 -0.10 0.13 -0.01 0.10 -0.20 0.04 -0.10 14 1 0.09 -0.13 -0.13 0.24 -0.10 -0.16 0.27 -0.33 -0.01 15 16 0.03 0.13 -0.05 -0.20 0.03 0.06 0.02 -0.01 0.03 16 8 0.13 0.05 -0.05 0.23 -0.23 0.03 -0.12 0.09 0.07 17 8 0.11 -0.29 0.34 -0.29 -0.11 -0.15 0.01 0.05 -0.02 18 1 -0.06 -0.07 -0.04 0.15 0.35 0.01 0.16 0.34 -0.16 19 1 -0.04 -0.17 -0.15 0.06 -0.16 -0.22 -0.09 -0.42 0.16 7 8 9 A A A Frequencies -- 349.0609 362.3405 394.3652 Red. masses -- 3.9293 4.6305 2.7058 Frc consts -- 0.2821 0.3582 0.2479 IR Inten -- 8.4878 12.1389 5.3265 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 -0.02 2 6 -0.04 0.00 0.05 -0.11 0.04 -0.08 -0.08 -0.01 0.04 3 6 -0.07 0.00 0.03 -0.11 0.16 -0.03 -0.06 -0.11 0.10 4 6 -0.11 0.02 0.05 -0.02 0.13 -0.01 -0.06 -0.12 0.06 5 6 -0.10 0.04 0.00 -0.05 0.07 0.03 0.03 -0.05 -0.02 6 6 -0.06 -0.02 0.02 0.17 -0.02 0.13 0.16 0.03 0.03 7 1 0.16 0.03 -0.05 -0.14 0.17 0.01 0.37 -0.09 -0.20 8 1 0.63 -0.12 0.34 -0.04 -0.04 -0.01 -0.18 0.16 -0.06 9 1 -0.14 0.01 -0.04 -0.05 0.03 -0.05 -0.18 0.04 0.08 10 6 0.04 0.08 -0.02 -0.11 0.16 0.02 0.12 0.03 -0.07 11 6 -0.09 -0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 0.02 12 1 -0.09 0.05 0.06 -0.21 0.10 0.00 0.09 -0.08 -0.08 13 1 -0.05 -0.02 0.03 0.51 -0.10 0.30 0.42 0.02 0.08 14 1 0.03 -0.17 -0.01 0.29 -0.20 -0.01 -0.37 0.13 -0.05 15 16 0.01 0.09 -0.03 0.02 -0.14 -0.11 0.00 0.02 -0.05 16 8 0.12 -0.04 -0.20 0.00 -0.07 0.02 0.02 -0.01 -0.01 17 8 0.00 -0.08 0.00 0.12 0.04 0.12 0.03 0.00 0.04 18 1 0.04 0.22 -0.03 -0.08 0.15 0.10 0.11 0.33 -0.13 19 1 -0.18 -0.23 0.05 -0.12 -0.32 0.04 0.03 0.26 0.04 10 11 12 A A A Frequencies -- 445.7376 470.3605 529.7556 Red. masses -- 3.3148 3.8546 3.1604 Frc consts -- 0.3880 0.5024 0.5226 IR Inten -- 15.1693 4.3069 20.8882 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.01 0.12 0.12 -0.05 -0.03 0.01 0.18 2 6 0.04 0.03 -0.06 0.03 0.08 -0.09 0.05 0.09 0.12 3 6 0.14 0.01 0.21 -0.01 -0.11 -0.17 0.03 0.02 0.05 4 6 0.08 0.03 0.21 -0.05 -0.04 0.05 0.07 -0.04 -0.13 5 6 -0.03 -0.02 -0.02 0.02 0.04 0.14 0.00 -0.14 0.04 6 6 -0.02 0.04 -0.02 -0.09 0.22 0.07 -0.05 -0.02 0.05 7 1 -0.24 -0.09 -0.48 0.13 -0.08 0.06 0.23 0.08 0.51 8 1 0.28 -0.06 0.05 0.21 0.01 -0.03 -0.05 0.03 0.17 9 1 -0.02 0.04 -0.09 -0.01 0.14 0.06 0.01 0.08 0.05 10 6 0.00 -0.05 -0.04 0.08 -0.08 0.01 0.01 0.02 -0.01 11 6 0.02 -0.03 -0.04 -0.07 -0.02 0.02 0.10 0.02 -0.01 12 1 -0.03 -0.04 -0.11 0.05 -0.01 -0.01 -0.05 -0.12 0.04 13 1 -0.06 0.05 -0.04 -0.32 0.22 0.01 -0.16 0.07 -0.12 14 1 -0.08 -0.12 -0.53 0.02 0.06 0.48 0.09 0.04 0.06 15 16 -0.06 -0.02 -0.10 -0.04 -0.06 -0.08 -0.05 0.03 -0.14 16 8 -0.12 0.03 0.04 0.05 -0.08 0.13 -0.06 -0.05 0.03 17 8 -0.02 0.03 0.02 0.01 0.02 0.03 0.01 0.02 0.03 18 1 0.08 -0.09 0.19 0.13 -0.04 0.13 -0.21 -0.04 -0.58 19 1 0.06 -0.01 0.21 -0.18 -0.08 -0.47 0.15 0.06 0.02 13 14 15 A A A Frequencies -- 560.0113 609.5893 615.3841 Red. masses -- 2.6955 2.2224 1.6014 Frc consts -- 0.4981 0.4866 0.3573 IR Inten -- 8.0602 10.7199 7.3439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.07 -0.09 0.03 0.12 0.02 -0.02 -0.04 2 6 0.15 0.02 -0.01 0.03 0.12 0.01 -0.01 -0.06 0.01 3 6 0.16 -0.02 0.03 0.05 -0.02 -0.03 0.01 0.02 0.10 4 6 -0.10 0.06 0.01 0.04 -0.02 -0.01 0.03 0.02 0.10 5 6 -0.11 0.07 0.03 -0.07 -0.09 0.00 0.03 0.04 -0.03 6 6 0.07 0.03 0.10 0.00 -0.02 0.07 0.03 -0.03 -0.06 7 1 0.00 -0.01 0.34 -0.14 -0.09 -0.45 0.11 0.05 0.29 8 1 -0.27 -0.02 -0.17 -0.12 -0.02 0.08 0.09 0.02 0.00 9 1 0.17 0.01 -0.02 0.05 0.10 0.01 -0.02 -0.06 0.00 10 6 0.05 -0.11 -0.01 0.05 -0.04 -0.01 -0.02 0.01 0.00 11 6 -0.08 -0.05 0.03 0.04 -0.01 -0.01 0.00 0.01 -0.01 12 1 -0.19 0.08 0.00 0.00 -0.07 0.11 0.07 0.03 -0.02 13 1 0.32 -0.04 0.26 0.22 0.02 0.06 0.06 -0.05 -0.01 14 1 0.08 -0.13 -0.07 0.15 0.06 0.38 0.11 0.10 0.48 15 16 -0.01 0.04 0.01 -0.01 -0.03 0.01 -0.02 -0.04 0.00 16 8 0.00 -0.06 -0.08 -0.03 0.10 -0.14 0.00 0.09 -0.03 17 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 -0.02 0.00 0.01 18 1 -0.10 -0.37 -0.36 0.23 0.00 0.44 -0.17 -0.03 -0.39 19 1 -0.18 -0.19 0.17 -0.05 -0.07 -0.40 -0.15 -0.08 -0.60 16 17 18 A A A Frequencies -- 629.4250 699.5393 752.8094 Red. masses -- 2.6734 3.4261 4.6442 Frc consts -- 0.6240 0.9878 1.5507 IR Inten -- 58.2554 41.8900 4.2528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.04 -0.02 0.01 0.00 0.00 0.05 2 6 0.04 -0.06 0.08 0.13 -0.15 0.23 0.06 -0.07 0.15 3 6 0.00 0.02 0.04 0.01 0.02 0.02 -0.12 -0.04 -0.34 4 6 -0.01 0.03 0.01 -0.09 0.03 -0.11 0.11 0.07 0.35 5 6 -0.03 -0.02 -0.04 0.08 0.11 0.03 -0.02 -0.03 -0.02 6 6 0.04 -0.03 -0.06 0.06 -0.02 -0.02 0.05 -0.03 -0.02 7 1 -0.19 -0.02 -0.32 -0.24 -0.02 -0.33 0.10 0.07 0.41 8 1 -0.11 0.09 -0.04 -0.31 0.21 -0.08 -0.31 0.19 -0.05 9 1 0.02 -0.06 0.02 0.25 -0.12 0.34 0.19 -0.05 0.26 10 6 -0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 11 6 -0.01 0.00 0.00 -0.05 0.01 0.02 0.02 0.00 -0.03 12 1 -0.20 -0.04 -0.24 0.09 0.14 0.12 -0.05 -0.05 -0.11 13 1 0.02 -0.02 -0.07 -0.27 -0.02 -0.08 0.09 0.00 -0.06 14 1 0.17 0.06 0.47 0.03 -0.01 0.05 -0.09 -0.07 -0.45 15 16 0.04 0.12 -0.02 -0.08 -0.04 -0.10 -0.01 0.02 -0.03 16 8 -0.12 -0.19 0.07 0.09 0.09 0.00 -0.08 0.03 -0.07 17 8 0.05 0.01 -0.02 -0.04 0.01 0.02 0.01 0.00 0.00 18 1 0.10 0.02 0.32 0.12 -0.04 0.37 0.03 -0.07 0.06 19 1 -0.17 -0.13 -0.46 -0.08 -0.04 0.14 0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 819.6474 841.1348 860.3271 Red. masses -- 2.2671 3.9839 1.9101 Frc consts -- 0.8974 1.6607 0.8330 IR Inten -- 11.3592 4.8930 7.3890 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.07 0.15 0.00 -0.19 -0.04 0.02 -0.06 2 6 0.06 0.13 -0.10 0.04 -0.13 0.01 0.09 -0.03 0.02 3 6 0.02 0.08 0.00 -0.07 0.04 0.06 0.02 0.10 -0.03 4 6 -0.07 -0.04 0.06 0.06 -0.07 -0.04 -0.03 -0.08 0.01 5 6 0.08 -0.08 -0.02 -0.08 -0.13 0.11 0.01 -0.13 0.01 6 6 0.11 -0.07 -0.01 0.03 0.16 0.20 -0.08 0.03 -0.03 7 1 -0.16 0.15 0.08 0.03 0.03 -0.04 -0.30 0.22 0.07 8 1 -0.48 -0.01 -0.20 -0.31 -0.09 -0.41 0.39 -0.10 0.11 9 1 0.07 0.07 -0.23 0.04 -0.11 0.09 0.34 -0.06 0.12 10 6 -0.02 0.08 0.00 -0.09 0.08 0.03 -0.01 0.11 -0.01 11 6 -0.13 -0.04 0.04 0.09 -0.03 -0.02 -0.06 -0.06 0.03 12 1 0.14 -0.10 -0.04 -0.03 -0.15 0.08 0.22 -0.17 0.02 13 1 -0.51 0.09 -0.37 -0.43 0.12 0.16 0.51 -0.01 0.13 14 1 -0.21 -0.01 0.07 -0.11 0.06 0.05 -0.27 0.02 0.07 15 16 0.00 -0.01 0.01 0.01 0.02 0.02 -0.01 0.01 -0.01 16 8 0.00 0.00 0.00 -0.08 0.01 -0.15 0.03 0.02 0.03 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 18 1 -0.04 -0.05 -0.02 -0.10 0.27 -0.03 -0.01 -0.15 0.05 19 1 -0.13 -0.03 -0.01 0.24 0.17 -0.07 0.05 0.08 -0.02 22 23 24 A A A Frequencies -- 930.1058 947.7991 965.3968 Red. masses -- 1.7853 1.5816 1.5877 Frc consts -- 0.9100 0.8371 0.8718 IR Inten -- 7.6644 4.3786 1.9215 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.04 -0.02 -0.01 -0.14 0.01 -0.06 2 6 0.07 0.07 0.00 0.11 0.06 -0.02 0.06 0.03 0.01 3 6 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.01 0.00 -0.01 4 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.17 -0.03 0.00 -0.05 -0.01 0.03 0.02 0.01 6 6 -0.04 -0.03 -0.02 -0.05 -0.01 -0.04 0.12 -0.03 0.05 7 1 0.13 -0.07 -0.05 0.42 -0.24 -0.13 0.17 -0.10 -0.06 8 1 -0.16 -0.06 -0.06 -0.14 -0.09 -0.12 0.64 -0.18 0.26 9 1 0.13 0.03 -0.03 0.25 0.02 0.04 0.26 0.00 0.12 10 6 -0.04 -0.01 0.02 -0.12 -0.05 0.05 -0.04 -0.03 0.02 11 6 0.04 -0.13 0.01 -0.03 0.06 0.00 -0.01 -0.01 0.01 12 1 -0.13 0.16 -0.07 0.08 -0.06 0.02 -0.03 0.02 -0.01 13 1 0.10 -0.16 0.21 0.30 -0.04 0.06 -0.49 0.03 -0.16 14 1 -0.55 0.12 0.12 0.24 -0.06 -0.06 -0.04 0.00 -0.01 15 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 -0.02 0.00 0.02 0.01 0.03 -0.03 -0.01 -0.03 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.19 0.00 -0.10 0.57 -0.03 -0.03 0.22 -0.01 19 1 0.42 0.40 -0.18 -0.20 -0.18 0.08 0.00 0.01 -0.01 25 26 27 A A A Frequencies -- 1027.3892 1030.3183 1041.7808 Red. masses -- 3.5186 1.3597 1.3571 Frc consts -- 2.1882 0.8504 0.8678 IR Inten -- 104.8208 35.2863 108.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 0.07 0.04 0.01 0.00 0.01 -0.01 0.00 -0.01 3 6 -0.03 -0.01 0.00 0.02 0.01 0.05 0.00 0.00 -0.01 4 6 -0.01 -0.05 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.05 5 6 0.29 0.11 0.15 0.01 0.00 0.00 -0.02 -0.01 0.01 6 6 -0.07 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 7 1 -0.14 0.06 -0.06 0.24 0.08 0.60 -0.07 -0.03 -0.19 8 1 0.09 -0.07 0.03 0.02 0.00 0.01 -0.01 0.04 -0.01 9 1 -0.17 0.07 -0.10 -0.06 -0.02 -0.10 0.03 0.02 0.08 10 6 0.03 0.03 0.01 -0.06 -0.02 -0.15 0.02 0.00 0.04 11 6 -0.03 0.07 0.02 0.01 0.01 0.05 0.04 0.02 0.15 12 1 0.52 -0.07 -0.03 0.02 0.00 0.00 -0.06 0.03 0.11 13 1 0.13 -0.27 0.45 0.01 0.00 0.01 0.00 0.01 -0.04 14 1 0.18 -0.06 -0.15 -0.05 -0.04 -0.20 -0.19 -0.10 -0.62 15 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.18 -0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 17 8 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.11 -0.06 0.24 0.08 0.61 -0.07 -0.03 -0.19 19 1 -0.20 -0.16 0.04 -0.06 -0.04 -0.20 -0.15 -0.10 -0.63 28 29 30 A A A Frequencies -- 1069.4287 1076.6414 1086.2184 Red. masses -- 1.7463 4.3189 1.5993 Frc consts -- 1.1767 2.9496 1.1117 IR Inten -- 36.5093 181.3247 52.5455 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 -0.03 0.03 0.02 0.02 -0.03 -0.01 2 6 -0.03 0.08 0.00 0.06 -0.07 0.02 -0.06 0.05 -0.02 3 6 0.01 0.00 0.01 0.03 0.03 -0.04 -0.01 -0.02 0.03 4 6 0.00 0.02 0.01 -0.02 0.03 0.00 0.01 -0.03 0.00 5 6 -0.03 -0.05 0.14 0.00 -0.04 0.06 -0.01 0.01 -0.07 6 6 0.03 -0.07 -0.13 0.01 0.03 -0.03 -0.02 -0.03 0.03 7 1 0.02 0.01 0.06 0.10 -0.08 -0.11 -0.05 0.05 0.08 8 1 0.05 0.33 0.00 0.09 0.20 0.11 -0.07 -0.27 -0.12 9 1 -0.04 0.21 0.37 -0.23 -0.21 -0.65 0.27 0.21 0.75 10 6 0.00 0.00 -0.02 -0.04 -0.01 0.04 0.02 0.01 -0.02 11 6 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.00 0.02 0.00 12 1 -0.24 0.19 0.70 -0.15 0.01 0.04 0.00 -0.06 -0.26 13 1 0.03 -0.11 -0.05 0.17 0.18 -0.22 -0.14 -0.15 0.19 14 1 -0.05 0.03 0.10 -0.13 0.02 0.01 0.09 -0.02 -0.02 15 16 0.01 0.00 0.00 0.17 -0.02 -0.05 0.06 0.01 -0.02 16 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 17 8 -0.01 0.00 0.00 -0.34 0.04 0.11 -0.12 0.01 0.04 18 1 0.03 -0.01 0.05 -0.05 0.19 -0.05 0.03 -0.10 0.04 19 1 0.07 0.05 0.10 0.06 0.05 -0.02 -0.05 -0.05 -0.01 31 32 33 A A A Frequencies -- 1115.3926 1146.6141 1192.4589 Red. masses -- 1.7675 1.1696 1.2258 Frc consts -- 1.2956 0.9060 1.0270 IR Inten -- 89.1621 1.9875 3.3165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 -0.12 -0.06 0.02 -0.01 -0.01 -0.01 0.01 3 6 0.04 0.02 0.02 0.05 0.03 -0.02 0.04 0.02 -0.02 4 6 -0.02 0.03 -0.01 0.00 -0.03 0.00 -0.01 0.04 0.01 5 6 0.07 0.03 0.04 -0.07 -0.01 0.03 -0.08 0.03 -0.05 6 6 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.02 -0.01 0.01 7 1 0.13 -0.07 0.02 0.07 -0.04 -0.02 0.06 -0.04 -0.02 8 1 -0.11 0.08 0.05 0.01 0.63 0.17 -0.03 -0.12 -0.04 9 1 0.72 -0.24 0.21 0.27 -0.13 -0.13 -0.22 0.10 0.12 10 6 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 1 0.08 0.05 0.16 0.25 -0.17 -0.24 0.85 -0.11 0.36 13 1 0.20 0.28 -0.32 -0.25 -0.29 0.39 -0.01 0.06 -0.09 14 1 -0.07 0.02 0.03 0.02 -0.01 -0.01 -0.02 0.00 0.01 15 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 -0.05 -0.03 -0.04 0.01 0.00 0.01 -0.01 -0.04 0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.05 -0.01 0.00 0.05 -0.01 19 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 -0.04 34 35 36 A A A Frequencies -- 1198.2978 1229.9796 1262.9249 Red. masses -- 1.9591 2.0925 1.8212 Frc consts -- 1.6574 1.8651 1.7115 IR Inten -- 21.1221 8.1188 42.6364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.01 -0.04 -0.01 0.04 -0.02 -0.07 2 6 -0.05 -0.02 0.01 0.04 0.03 -0.02 -0.13 0.11 0.16 3 6 0.11 0.06 -0.04 -0.04 -0.03 0.03 0.00 0.01 0.00 4 6 -0.07 0.17 -0.02 0.02 -0.08 -0.02 -0.02 0.06 -0.01 5 6 0.09 -0.09 0.07 -0.14 0.10 0.21 -0.02 -0.03 0.04 6 6 -0.02 -0.02 0.01 0.04 -0.05 -0.07 0.02 0.01 -0.05 7 1 0.21 -0.13 -0.06 -0.12 0.07 0.04 0.22 -0.12 -0.08 8 1 0.01 0.03 0.01 0.00 -0.06 -0.02 -0.02 -0.53 -0.22 9 1 -0.41 0.23 0.34 0.01 0.05 0.06 0.41 -0.28 -0.42 10 6 -0.02 -0.05 0.01 0.01 0.02 -0.01 0.02 -0.02 -0.01 11 6 -0.01 -0.07 0.02 0.03 0.02 -0.01 0.01 -0.02 0.00 12 1 -0.04 -0.22 -0.57 0.19 -0.23 -0.59 0.06 -0.06 -0.02 13 1 0.08 0.03 -0.06 0.22 0.27 -0.51 0.00 -0.02 -0.01 14 1 -0.30 0.06 0.05 0.20 -0.05 -0.06 -0.07 0.02 0.01 15 16 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.03 -0.02 0.01 0.02 -0.02 0.01 0.01 0.01 17 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 -0.29 0.04 19 1 0.10 0.11 -0.04 0.07 0.06 0.00 0.04 0.04 -0.01 37 38 39 A A A Frequencies -- 1311.2423 1313.6131 1330.6825 Red. masses -- 2.1609 2.4581 1.2073 Frc consts -- 2.1890 2.4991 1.2596 IR Inten -- 14.1079 7.1934 18.6767 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 -0.11 -0.02 0.09 0.08 -0.01 0.01 0.02 2 6 0.03 0.10 0.02 0.10 -0.04 -0.09 0.05 -0.02 -0.04 3 6 -0.10 -0.06 0.04 -0.15 -0.10 0.08 -0.07 0.01 0.02 4 6 -0.03 0.07 0.00 -0.08 0.17 -0.01 0.03 0.01 -0.01 5 6 0.05 0.00 -0.08 0.01 -0.08 0.04 -0.02 0.01 0.01 6 6 -0.07 -0.03 0.16 0.04 0.01 -0.09 0.01 0.00 -0.01 7 1 0.09 -0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 -0.16 8 1 0.07 0.63 0.14 0.00 -0.12 0.00 0.00 0.04 0.02 9 1 0.15 0.00 -0.06 0.12 -0.03 -0.03 -0.07 0.05 0.06 10 6 0.02 0.02 -0.01 0.02 0.01 -0.01 -0.02 0.05 0.00 11 6 0.00 -0.01 0.00 0.00 -0.03 0.01 0.04 0.01 -0.01 12 1 0.10 0.00 0.00 0.12 -0.11 -0.05 0.07 -0.03 -0.03 13 1 0.20 0.29 -0.35 -0.15 -0.25 0.32 -0.01 -0.02 0.02 14 1 0.16 -0.05 -0.03 0.35 -0.13 -0.07 -0.39 0.16 0.08 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.29 0.03 0.01 -0.26 0.03 -0.01 -0.57 0.08 19 1 0.16 0.20 -0.09 0.39 0.48 -0.18 -0.24 -0.33 0.12 40 41 42 A A A Frequencies -- 1350.1842 1734.4122 1790.7374 Red. masses -- 1.4348 8.5850 9.7851 Frc consts -- 1.5411 15.2157 18.4876 IR Inten -- 48.4892 12.5594 9.0896 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.15 0.55 -0.12 0.01 -0.02 0.00 2 6 0.01 0.03 0.00 -0.01 -0.05 0.01 0.05 -0.02 -0.02 3 6 -0.07 -0.09 0.04 0.00 0.02 0.00 -0.37 0.53 0.08 4 6 0.01 0.11 -0.02 0.01 -0.01 0.00 0.23 0.00 -0.07 5 6 -0.01 -0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 0.01 6 6 0.00 0.00 0.00 -0.17 -0.52 0.21 0.00 0.01 0.00 7 1 -0.47 0.17 0.16 0.00 -0.01 0.00 -0.10 -0.25 0.08 8 1 0.01 0.04 0.01 0.11 0.02 -0.30 0.00 0.02 0.00 9 1 0.16 -0.06 -0.07 0.07 -0.08 -0.22 -0.10 0.04 0.05 10 6 0.05 -0.04 -0.01 0.00 -0.01 0.00 0.29 -0.43 -0.06 11 6 0.07 0.00 -0.02 -0.01 0.00 0.00 -0.20 -0.04 0.06 12 1 0.15 -0.06 -0.04 0.07 -0.09 -0.19 0.02 -0.03 0.01 13 1 0.00 -0.01 0.00 0.05 -0.22 -0.22 0.00 0.01 0.01 14 1 -0.51 0.21 0.10 0.00 0.00 0.00 0.01 -0.12 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 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 0.02 0.37 -0.06 0.00 0.01 0.00 0.26 0.01 -0.10 19 1 -0.23 -0.34 0.12 0.00 0.00 0.00 -0.08 0.08 0.01 43 44 45 A A A Frequencies -- 1804.9171 2706.3210 2719.9686 Red. masses -- 9.9166 1.0677 1.0706 Frc consts -- 19.0340 4.6074 4.6665 IR Inten -- 0.7770 56.4827 41.5203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.02 -0.06 0.02 3 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.60 0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.02 0.01 -0.02 -0.07 0.02 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.10 -0.01 0.00 0.00 0.00 -0.06 -0.21 0.05 8 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.05 -0.03 0.10 9 1 0.03 -0.05 -0.01 0.01 0.04 -0.02 0.28 0.85 -0.30 10 6 -0.09 0.16 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 11 6 -0.48 -0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 -0.02 -0.02 0.26 0.91 -0.27 -0.01 -0.05 0.01 13 1 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 14 1 -0.09 -0.26 0.07 -0.03 -0.08 0.02 -0.01 -0.02 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.01 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 -0.09 0.00 0.03 -0.01 0.00 0.00 -0.17 0.01 0.07 19 1 -0.21 0.19 0.03 0.05 -0.03 -0.01 0.03 -0.02 0.00 46 47 48 A A A Frequencies -- 2723.7970 2728.9316 2756.4392 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7973 4.8032 IR Inten -- 86.2066 70.6965 107.4764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.06 2 6 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 7 1 0.03 0.11 -0.03 0.16 0.59 -0.14 0.00 0.01 0.00 8 1 -0.01 0.00 0.01 -0.02 -0.01 0.04 -0.38 -0.22 0.79 9 1 0.03 0.09 -0.03 0.08 0.25 -0.09 -0.03 -0.09 0.03 10 6 -0.01 -0.01 0.01 -0.06 -0.04 0.03 0.00 0.00 0.00 11 6 0.03 -0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 12 1 0.02 0.09 -0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.34 -0.22 14 1 0.22 0.61 -0.16 -0.05 -0.13 0.04 0.00 -0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 -0.01 -0.05 0.64 -0.05 -0.25 -0.02 0.00 0.01 19 1 -0.55 0.43 0.07 0.11 -0.08 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3285 2781.2569 2789.7510 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8371 IR Inten -- 153.5756 176.4828 145.1257 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.03 -0.01 0.11 0.32 -0.09 0.21 0.58 -0.16 8 1 -0.16 -0.09 0.34 -0.01 -0.01 0.02 0.02 0.01 -0.05 9 1 -0.02 -0.06 0.02 0.00 0.01 0.00 0.01 0.04 -0.01 10 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 -0.01 11 6 0.01 0.00 0.00 -0.05 -0.02 0.02 0.03 0.01 -0.01 12 1 0.02 0.05 -0.02 0.01 0.03 -0.01 -0.01 -0.02 0.01 13 1 -0.08 0.76 0.49 -0.01 0.06 0.04 0.01 -0.06 -0.04 14 1 -0.02 -0.07 0.02 0.17 0.59 -0.15 -0.09 -0.31 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 0.01 -0.29 0.00 0.12 -0.56 0.00 0.22 19 1 -0.06 0.05 0.01 0.45 -0.39 -0.05 -0.25 0.21 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.819211841.425922089.22471 X 0.99940 -0.01033 -0.03310 Y 0.01008 0.99992 -0.00785 Z 0.03318 0.00751 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04704 0.04146 Rotational constants (GHZ): 1.66517 0.98008 0.86383 Zero-point vibrational energy 353087.4 (Joules/Mol) 84.38991 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.64 165.25 249.12 312.52 415.14 (Kelvin) 432.24 502.22 521.33 567.40 641.32 676.74 762.20 805.73 877.06 885.40 905.60 1006.48 1083.12 1179.29 1210.20 1237.82 1338.21 1363.67 1388.99 1478.18 1482.40 1498.89 1538.67 1549.04 1562.82 1604.80 1649.72 1715.68 1724.08 1769.66 1817.06 1886.58 1889.99 1914.55 1942.61 2495.43 2576.47 2596.87 3893.79 3913.42 3918.93 3926.32 3965.90 3990.20 4001.60 4013.82 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099700 Sum of electronic and zero-point Energies= 0.100396 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065612 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.387 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.020 24.310 Vibration 1 0.597 1.973 4.405 Vibration 2 0.608 1.937 3.185 Vibration 3 0.627 1.876 2.401 Vibration 4 0.646 1.815 1.982 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138376D-45 -45.858940 -105.594112 Total V=0 0.998204D+16 15.999219 36.839564 Vib (Bot) 0.221132D-59 -59.655349 -137.361517 Vib (Bot) 1 0.335115D+01 0.525194 1.209305 Vib (Bot) 2 0.178132D+01 0.250742 0.577354 Vib (Bot) 3 0.116268D+01 0.065459 0.150725 Vib (Bot) 4 0.911717D+00 -0.040140 -0.092426 Vib (Bot) 5 0.663299D+00 -0.178291 -0.410530 Vib (Bot) 6 0.632882D+00 -0.198677 -0.457471 Vib (Bot) 7 0.528882D+00 -0.276641 -0.636991 Vib (Bot) 8 0.505062D+00 -0.296655 -0.683074 Vib (Bot) 9 0.453814D+00 -0.343122 -0.790068 Vib (Bot) 10 0.386055D+00 -0.413351 -0.951776 Vib (Bot) 11 0.358497D+00 -0.445514 -1.025834 Vib (Bot) 12 0.301961D+00 -0.520050 -1.197458 Vib (Bot) 13 0.277531D+00 -0.556688 -1.281821 Vib (Bot) 14 0.242533D+00 -0.615230 -1.416619 Vib (Bot) 15 0.238798D+00 -0.621969 -1.432137 Vib (V=0) 0.159518D+03 2.202811 5.072159 Vib (V=0) 1 0.388825D+01 0.589754 1.357959 Vib (V=0) 2 0.235016D+01 0.371098 0.854484 Vib (V=0) 3 0.176563D+01 0.246900 0.568507 Vib (V=0) 4 0.153982D+01 0.187470 0.431666 Vib (V=0) 5 0.133064D+01 0.124061 0.285661 Vib (V=0) 6 0.130656D+01 0.116129 0.267398 Vib (V=0) 7 0.122782D+01 0.089133 0.205237 Vib (V=0) 8 0.121070D+01 0.083035 0.191195 Vib (V=0) 9 0.117524D+01 0.070126 0.161471 Vib (V=0) 10 0.113169D+01 0.053729 0.123716 Vib (V=0) 11 0.111524D+01 0.047368 0.109070 Vib (V=0) 12 0.108411D+01 0.035072 0.080756 Vib (V=0) 13 0.107186D+01 0.030138 0.069395 Vib (V=0) 14 0.105572D+01 0.023548 0.054221 Vib (V=0) 15 0.105410D+01 0.022881 0.052685 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730962D+06 5.863895 13.502116 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032473 -0.000030717 -0.000037136 2 6 -0.000009183 -0.000000094 0.000018096 3 6 0.000015100 0.000007087 0.000019090 4 6 0.000009025 -0.000003133 -0.000031754 5 6 0.000021293 0.000011891 0.000055753 6 6 -0.000011613 0.000019624 0.000007467 7 1 -0.000004362 -0.000001129 -0.000002562 8 1 -0.000012930 0.000006054 0.000007426 9 1 0.000004092 -0.000000631 -0.000003913 10 6 -0.000009000 0.000007827 0.000017403 11 6 -0.000025991 -0.000008239 -0.000022217 12 1 -0.000006159 0.000003250 -0.000010932 13 1 0.000014298 -0.000000867 -0.000002889 14 1 0.000005834 -0.000002550 0.000014384 15 16 -0.000074809 -0.000014727 0.000037070 16 8 -0.000008789 -0.000050831 -0.000046244 17 8 0.000064779 0.000058712 -0.000026084 18 1 -0.000005226 -0.000000154 -0.000001823 19 1 0.000001170 -0.000001371 0.000008865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074809 RMS 0.000024011 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090783 RMS 0.000012357 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03848 0.04408 0.04495 0.04933 Eigenvalues --- 0.05570 0.05671 0.08166 0.08477 0.08556 Eigenvalues --- 0.08651 0.09525 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10683 0.13682 0.14405 0.14869 Eigenvalues --- 0.15878 0.16366 0.19896 0.25075 0.25900 Eigenvalues --- 0.26171 0.26821 0.26903 0.27139 0.27830 Eigenvalues --- 0.28046 0.28224 0.30538 0.32658 0.34454 Eigenvalues --- 0.36090 0.43422 0.48639 0.64711 0.77170 Eigenvalues --- 0.78149 Angle between quadratic step and forces= 65.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028664 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82310 -0.00002 0.00000 -0.00012 -0.00012 2.82298 R2 2.53817 0.00002 0.00000 0.00006 0.00006 2.53823 R3 2.04810 0.00000 0.00000 0.00001 0.00001 2.04811 R4 2.84725 0.00000 0.00000 0.00003 0.00003 2.84728 R5 2.08745 0.00000 0.00000 0.00000 0.00000 2.08746 R6 3.55434 0.00001 0.00000 0.00010 0.00010 3.55444 R7 2.80697 -0.00002 0.00000 -0.00005 -0.00005 2.80692 R8 2.52447 -0.00002 0.00000 -0.00002 -0.00002 2.52445 R9 2.89137 -0.00001 0.00000 -0.00002 -0.00002 2.89135 R10 2.51883 -0.00002 0.00000 -0.00002 -0.00002 2.51880 R11 2.84944 -0.00001 0.00000 -0.00007 -0.00007 2.84936 R12 2.09384 0.00000 0.00000 -0.00001 -0.00001 2.09383 R13 2.73353 0.00003 0.00000 0.00020 0.00020 2.73373 R14 2.04080 -0.00001 0.00000 -0.00003 -0.00003 2.04077 R15 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R16 2.04235 0.00000 0.00000 -0.00001 -0.00001 2.04233 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04389 0.00000 0.00000 0.00000 0.00000 2.04388 R19 3.20704 -0.00004 0.00000 -0.00032 -0.00032 3.20672 R20 2.75214 -0.00009 0.00000 -0.00019 -0.00019 2.75194 A1 2.02698 0.00000 0.00000 0.00001 0.00001 2.02699 A2 2.06965 0.00001 0.00000 0.00017 0.00017 2.06983 A3 2.18587 -0.00001 0.00000 -0.00019 -0.00019 2.18568 A4 1.94074 0.00000 0.00000 -0.00010 -0.00010 1.94064 A5 1.97850 0.00000 0.00000 0.00010 0.00010 1.97860 A6 1.82076 0.00001 0.00000 0.00004 0.00004 1.82079 A7 1.98309 0.00000 0.00000 -0.00004 -0.00004 1.98305 A8 1.79836 -0.00001 0.00000 0.00002 0.00002 1.79838 A9 1.92656 0.00000 0.00000 -0.00002 -0.00002 1.92654 A10 1.96573 0.00000 0.00000 0.00006 0.00006 1.96579 A11 2.13838 0.00000 0.00000 -0.00003 -0.00003 2.13835 A12 2.17901 0.00000 0.00000 -0.00003 -0.00003 2.17898 A13 1.95363 0.00000 0.00000 0.00001 0.00001 1.95365 A14 2.19290 0.00001 0.00000 0.00006 0.00006 2.19296 A15 2.13663 -0.00001 0.00000 -0.00008 -0.00008 2.13655 A16 1.89161 0.00000 0.00000 0.00003 0.00003 1.89165 A17 1.99785 0.00000 0.00000 0.00009 0.00009 1.99794 A18 1.85276 -0.00001 0.00000 -0.00020 -0.00020 1.85256 A19 2.00638 0.00001 0.00000 0.00016 0.00016 2.00654 A20 1.90233 0.00000 0.00000 0.00002 0.00002 1.90235 A21 1.80302 0.00000 0.00000 -0.00015 -0.00015 1.80287 A22 2.00906 0.00000 0.00000 0.00003 0.00003 2.00909 A23 2.19471 0.00000 0.00000 -0.00004 -0.00004 2.19467 A24 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A25 2.15887 0.00000 0.00000 -0.00003 -0.00003 2.15884 A26 2.15425 0.00000 0.00000 0.00000 0.00000 2.15426 A27 1.97004 0.00000 0.00000 0.00003 0.00003 1.97007 A28 2.15401 0.00000 0.00000 0.00001 0.00001 2.15403 A29 2.15695 0.00000 0.00000 0.00001 0.00001 2.15696 A30 1.97222 0.00000 0.00000 -0.00002 -0.00002 1.97220 A31 1.68749 0.00001 0.00000 0.00000 0.00000 1.68749 A32 1.86121 0.00001 0.00000 0.00010 0.00010 1.86131 A33 1.94736 0.00000 0.00000 0.00001 0.00001 1.94737 A34 2.04342 0.00000 0.00000 0.00011 0.00011 2.04353 D1 0.88467 0.00000 0.00000 -0.00008 -0.00008 0.88459 D2 -3.13887 0.00000 0.00000 -0.00014 -0.00014 -3.13901 D3 -1.04236 0.00000 0.00000 -0.00008 -0.00008 -1.04244 D4 -2.29473 0.00000 0.00000 -0.00018 -0.00018 -2.29490 D5 -0.03508 0.00000 0.00000 -0.00023 -0.00023 -0.03532 D6 2.06143 0.00000 0.00000 -0.00018 -0.00018 2.06125 D7 -0.00189 0.00000 0.00000 0.00021 0.00021 -0.00167 D8 3.10860 0.00000 0.00000 0.00042 0.00042 3.10901 D9 -3.10283 0.00000 0.00000 0.00031 0.00031 -3.10252 D10 0.00765 0.00000 0.00000 0.00051 0.00051 0.00817 D11 -0.78869 -0.00001 0.00000 -0.00035 -0.00035 -0.78904 D12 2.36504 0.00000 0.00000 -0.00036 -0.00036 2.36468 D13 -3.04591 -0.00001 0.00000 -0.00036 -0.00036 -3.04627 D14 0.10782 0.00000 0.00000 -0.00037 -0.00037 0.10745 D15 1.15267 0.00000 0.00000 -0.00033 -0.00033 1.15234 D16 -1.97679 0.00000 0.00000 -0.00034 -0.00034 -1.97713 D17 1.00787 0.00000 0.00000 -0.00007 -0.00007 1.00780 D18 -0.99798 0.00000 0.00000 -0.00011 -0.00011 -0.99809 D19 -1.02093 0.00000 0.00000 0.00002 0.00002 -1.02091 D20 -3.02678 0.00000 0.00000 -0.00002 -0.00002 -3.02680 D21 3.13893 0.00000 0.00000 0.00006 0.00006 3.13900 D22 1.13309 0.00000 0.00000 0.00002 0.00002 1.13311 D23 -0.10929 0.00001 0.00000 0.00050 0.00050 -0.10879 D24 3.02461 0.00000 0.00000 0.00032 0.00032 3.02493 D25 3.01983 0.00000 0.00000 0.00051 0.00051 3.02035 D26 -0.12945 0.00000 0.00000 0.00034 0.00034 -0.12912 D27 -0.01961 0.00000 0.00000 0.00008 0.00008 -0.01953 D28 3.12995 -0.00001 0.00000 -0.00006 -0.00006 3.12989 D29 3.13564 0.00001 0.00000 0.00006 0.00006 3.13570 D30 0.00201 0.00000 0.00000 -0.00007 -0.00007 0.00194 D31 0.94747 0.00000 0.00000 -0.00035 -0.00035 0.94712 D32 -3.07079 0.00000 0.00000 -0.00003 -0.00003 -3.07082 D33 -1.09385 0.00000 0.00000 -0.00029 -0.00029 -1.09414 D34 -2.18672 0.00000 0.00000 -0.00018 -0.00018 -2.18690 D35 0.07821 0.00001 0.00000 0.00014 0.00014 0.07835 D36 2.05515 0.00000 0.00000 -0.00012 -0.00012 2.05503 D37 3.13926 0.00002 0.00000 0.00048 0.00048 3.13974 D38 -0.00113 -0.00001 0.00000 0.00006 0.00006 -0.00107 D39 -0.01078 0.00001 0.00000 0.00028 0.00028 -0.01050 D40 3.13201 -0.00001 0.00000 -0.00013 -0.00013 3.13187 D41 -0.91311 0.00000 0.00000 -0.00008 -0.00008 -0.91319 D42 2.25739 0.00000 0.00000 -0.00027 -0.00027 2.25712 D43 3.10989 0.00000 0.00000 -0.00036 -0.00036 3.10953 D44 -0.00280 0.00000 0.00000 -0.00055 -0.00055 -0.00335 D45 1.09607 -0.00001 0.00000 -0.00028 -0.00028 1.09579 D46 -2.01662 -0.00001 0.00000 -0.00047 -0.00047 -2.01709 D47 1.10916 0.00000 0.00000 0.00000 0.00000 1.10916 D48 -0.92497 0.00001 0.00000 0.00006 0.00006 -0.92492 D49 -3.06616 0.00000 0.00000 -0.00006 -0.00006 -3.06622 D50 -0.06835 0.00000 0.00000 0.00007 0.00007 -0.06828 D51 1.86685 0.00001 0.00000 0.00019 0.00019 1.86703 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001295 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-5.268941D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,15) 1.8809 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.53 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5079 -DE/DX = 0.0 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,16) 1.4465 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0798 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0816 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6971 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4564 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 116.1372 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5824 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2409 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1962 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3596 -DE/DX = 0.0 ! ! A6 A(1,2,15) 104.3217 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6225 -DE/DX = 0.0 ! ! A8 A(3,2,15) 103.0386 -DE/DX = 0.0 ! ! A9 A(9,2,15) 110.3836 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6279 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5203 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.935 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6437 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4198 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3815 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.4686 -DE/DX = 0.0 ! ! A18 A(4,5,16) 106.1553 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9573 -DE/DX = 0.0 ! ! A20 A(6,5,16) 108.9954 -DE/DX = 0.0 ! ! A21 A(12,5,16) 103.3053 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1108 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7478 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.118 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.694 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.4297 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.875 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4159 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.5843 -DE/DX = 0.0 ! ! A30 A(14,11,19) 112.9998 -DE/DX = 0.0 ! ! A31 A(2,15,16) 96.6859 -DE/DX = 0.0 ! ! A32 A(2,15,17) 106.6396 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.5752 -DE/DX = 0.0 ! ! A34 A(5,16,15) 117.0795 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.6878 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8441 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -59.7227 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -131.4783 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -2.0102 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 118.1112 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.108 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 178.1095 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -177.779 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.4385 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.1888 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 135.5067 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -174.5178 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 6.1777 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 66.0429 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -113.2616 -DE/DX = 0.0 ! ! D17 D(1,2,15,16) 57.7465 -DE/DX = 0.0 ! ! D18 D(1,2,15,17) -57.18 -DE/DX = 0.0 ! ! D19 D(3,2,15,16) -58.495 -DE/DX = 0.0 ! ! D20 D(3,2,15,17) -173.4216 -DE/DX = 0.0 ! ! D21 D(9,2,15,16) 179.8477 -DE/DX = 0.0 ! ! D22 D(9,2,15,17) 64.9212 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -6.2618 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 173.2974 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 173.0236 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -7.4172 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -1.1235 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 179.3331 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 179.6587 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) 0.1153 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.2859 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -175.9433 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) -62.6732 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -125.2898 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 4.481 -DE/DX = 0.0 ! ! D36 D(11,4,5,16) 117.7511 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) 179.8664 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) -0.0649 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) -0.6179 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) 179.4508 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3172 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) 129.3387 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 178.1836 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) -0.1605 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) 62.8004 -DE/DX = 0.0 ! ! D46 D(16,5,6,13) -115.5438 -DE/DX = 0.0 ! ! D47 D(4,5,16,15) 63.5501 -DE/DX = 0.0 ! ! D48 D(6,5,16,15) -52.9971 -DE/DX = 0.0 ! ! D49 D(12,5,16,15) -175.678 -DE/DX = 0.0 ! ! D50 D(2,15,16,5) -3.9162 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 17:47:12 2017.