Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6188. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\en do\product_min_endo_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99804 -0.93115 -0.16229 C -1.72503 -1.48984 -0.04046 C -0.60535 -0.66525 0.16373 C -0.7794 0.73119 0.22357 C -2.06019 1.2844 0.0974 C -3.16861 0.45592 -0.08715 H 0.96998 -1.34043 1.43914 H -3.86175 -1.57707 -0.31499 H -1.60175 -2.56978 -0.09597 C 0.73759 -1.26661 0.35328 C 0.42659 1.61445 0.37287 H -2.19252 2.36493 0.14125 H -4.16327 0.88846 -0.17798 H 0.23421 2.6707 0.09603 S 2.08732 -0.32497 -0.47314 O 1.41839 1.21155 -0.57933 H 0.85334 1.58176 1.39386 H 0.78953 -2.30727 -0.01733 O 1.4916 -0.45066 -1.79979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4055 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1129 estimate D2E/DX2 ! ! R14 R(10,15) 1.8416 estimate D2E/DX2 ! ! R15 R(10,18) 1.1059 estimate D2E/DX2 ! ! R16 R(11,14) 1.1087 estimate D2E/DX2 ! ! R17 R(11,16) 1.4327 estimate D2E/DX2 ! ! R18 R(11,17) 1.1071 estimate D2E/DX2 ! ! R19 R(15,16) 1.6792 estimate D2E/DX2 ! ! R20 R(15,19) 1.4597 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2162 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8774 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9064 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2992 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7432 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9557 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3016 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1245 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5499 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0446 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2045 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.713 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2291 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9398 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8309 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8995 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0505 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0491 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.911 estimate D2E/DX2 ! ! A20 A(3,10,15) 113.5061 estimate D2E/DX2 ! ! A21 A(3,10,18) 112.4031 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.5859 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.7585 estimate D2E/DX2 ! ! A24 A(15,10,18) 107.2386 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.3285 estimate D2E/DX2 ! ! A26 A(4,11,16) 108.9254 estimate D2E/DX2 ! ! A27 A(4,11,17) 112.5655 estimate D2E/DX2 ! ! A28 A(14,11,16) 102.8309 estimate D2E/DX2 ! ! A29 A(14,11,17) 108.9826 estimate D2E/DX2 ! ! A30 A(16,11,17) 109.7419 estimate D2E/DX2 ! ! A31 A(10,15,16) 101.7875 estimate D2E/DX2 ! ! A32 A(10,15,19) 93.7103 estimate D2E/DX2 ! ! A33 A(16,15,19) 81.8791 estimate D2E/DX2 ! ! A34 A(11,16,15) 119.4106 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2483 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7483 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.668 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.168 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6174 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7203 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4663 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.1959 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.9618 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.2645 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5393 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2344 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8184 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.9594 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.4001 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.822 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -96.9403 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 141.2428 estimate D2E/DX2 ! ! D19 D(2,3,10,18) 19.3152 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 81.2636 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -40.5533 estimate D2E/DX2 ! ! D22 D(4,3,10,18) -162.4809 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0379 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.8353 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.7817 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.0915 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 161.955 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 48.1557 estimate D2E/DX2 ! ! D29 D(3,4,11,17) -73.7939 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -15.8076 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -129.6068 estimate D2E/DX2 ! ! D32 D(5,4,11,17) 108.4435 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.7591 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.5786 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.1142 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.5481 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 23.8442 estimate D2E/DX2 ! ! D38 D(3,10,15,19) -58.624 estimate D2E/DX2 ! ! D39 D(7,10,15,16) -98.7078 estimate D2E/DX2 ! ! D40 D(7,10,15,19) 178.824 estimate D2E/DX2 ! ! D41 D(18,10,15,16) 148.6024 estimate D2E/DX2 ! ! D42 D(18,10,15,19) 66.1342 estimate D2E/DX2 ! ! D43 D(4,11,16,15) -63.2279 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 176.2781 estimate D2E/DX2 ! ! D45 D(17,11,16,15) 60.4175 estimate D2E/DX2 ! ! D46 D(10,15,16,11) 26.6528 estimate D2E/DX2 ! ! D47 D(19,15,16,11) 118.7731 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998041 -0.931150 -0.162290 2 6 0 -1.725033 -1.489839 -0.040461 3 6 0 -0.605354 -0.665246 0.163731 4 6 0 -0.779400 0.731193 0.223569 5 6 0 -2.060187 1.284401 0.097399 6 6 0 -3.168613 0.455915 -0.087154 7 1 0 0.969977 -1.340428 1.439142 8 1 0 -3.861746 -1.577066 -0.314994 9 1 0 -1.601750 -2.569779 -0.095968 10 6 0 0.737590 -1.266605 0.353277 11 6 0 0.426588 1.614447 0.372865 12 1 0 -2.192518 2.364934 0.141251 13 1 0 -4.163267 0.888464 -0.177975 14 1 0 0.234206 2.670699 0.096034 15 16 0 2.087320 -0.324974 -0.473137 16 8 0 1.418385 1.211551 -0.579326 17 1 0 0.853335 1.581757 1.393859 18 1 0 0.789525 -2.307274 -0.017329 19 8 0 1.491601 -0.450665 -1.799792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395538 0.000000 3 C 2.429392 1.405464 0.000000 4 C 2.799043 2.428357 1.408515 0.000000 5 C 2.419850 2.797810 2.433529 1.400847 0.000000 6 C 1.399532 2.423234 2.808957 2.425008 1.396086 7 H 4.298518 3.078088 2.136402 2.971456 4.227516 8 H 1.089271 2.156043 3.415360 3.888312 3.406417 9 H 2.153864 1.088370 2.165062 3.416838 3.886162 10 C 3.785932 2.503872 1.483597 2.511828 3.794820 11 C 4.300528 3.799592 2.511104 1.502276 2.523660 12 H 3.406637 3.887266 3.420758 2.161663 1.089489 13 H 2.160785 3.408844 3.897374 3.411235 2.157671 14 H 4.846387 4.600796 3.440636 2.192110 2.680683 15 S 5.130787 4.009757 2.787809 3.133524 4.485244 16 O 4.926450 4.179589 2.858325 2.388649 3.544535 17 H 4.854832 4.259103 2.947882 2.181481 3.202786 18 H 4.032417 2.644189 2.162111 3.428096 4.586300 19 O 4.803037 3.810756 2.880744 3.263161 4.384630 6 7 8 9 10 6 C 0.000000 7 H 4.762810 0.000000 8 H 2.159944 5.145730 0.000000 9 H 3.407339 3.237537 2.478111 0.000000 10 C 4.291792 1.112904 4.657989 2.715252 0.000000 11 C 3.805165 3.188025 5.389686 4.673511 2.897856 12 H 2.156220 5.041389 4.305095 4.975608 4.671035 13 H 1.088432 5.825223 2.487675 4.304363 5.380051 14 H 4.064235 4.293534 5.915173 5.556097 3.977679 15 S 5.327626 2.436476 6.081458 4.334818 1.841575 16 O 4.674802 3.284491 5.977126 4.863467 2.733951 17 H 4.431364 2.924863 5.927084 5.047997 3.034695 18 H 4.827727 1.757459 4.717640 2.406925 1.105910 19 O 5.047040 3.399186 5.668485 4.118553 2.422808 11 12 13 14 15 11 C 0.000000 12 H 2.734336 0.000000 13 H 4.679449 2.483087 0.000000 14 H 1.108745 2.446329 4.752811 0.000000 15 S 2.689815 5.092160 6.374119 3.568199 0.000000 16 O 1.432709 3.858516 5.605382 1.996874 1.679184 17 H 1.107073 3.385205 5.302604 1.803736 2.940071 18 H 3.957761 5.545021 5.896499 5.010134 2.412788 19 O 3.181097 5.026726 6.033331 3.862397 1.459689 16 17 18 19 16 O 0.000000 17 H 2.085616 0.000000 18 H 3.618485 4.137642 0.000000 19 O 2.063458 3.838949 2.667786 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.835314 -0.925451 0.236311 2 6 0 1.594062 -1.462341 -0.108027 3 6 0 0.504680 -0.615485 -0.375255 4 6 0 0.674002 0.778989 -0.271879 5 6 0 1.922434 1.309949 0.077222 6 6 0 3.003289 0.461244 0.323206 7 1 0 -0.882820 -1.151343 -1.908850 8 1 0 3.676362 -1.588010 0.436725 9 1 0 1.473113 -2.541745 -0.177373 10 6 0 -0.796601 -1.187687 -0.799885 11 6 0 -0.508651 1.679185 -0.490536 12 1 0 2.050807 2.388730 0.159318 13 1 0 3.973740 0.877217 0.587546 14 1 0 -0.362953 2.701426 -0.086669 15 16 0 -2.251169 -0.326178 -0.069520 16 8 0 -1.614376 1.188432 0.277050 17 1 0 -0.796420 1.751010 -1.557139 18 1 0 -0.888795 -2.259899 -0.545130 19 8 0 -1.835061 -0.587049 1.305069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1373135 0.7833729 0.6478685 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.9473944722 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) = -0.325247546236E-01 A.U. after 21 cycles NFock= 20 Conv=0.52D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.18184 -1.09664 -1.05340 -0.99241 -0.96623 Alpha occ. eigenvalues -- -0.89885 -0.86283 -0.79334 -0.77722 -0.70800 Alpha occ. eigenvalues -- -0.64639 -0.61709 -0.59981 -0.57481 -0.54952 Alpha occ. eigenvalues -- -0.54136 -0.52304 -0.51403 -0.50857 -0.48131 Alpha occ. eigenvalues -- -0.46995 -0.45361 -0.44549 -0.43454 -0.39851 Alpha occ. eigenvalues -- -0.36693 -0.35177 -0.34669 -0.33062 Alpha virt. eigenvalues -- 0.00214 0.01118 0.01328 0.02896 0.04599 Alpha virt. eigenvalues -- 0.09796 0.11982 0.13590 0.14388 0.17002 Alpha virt. eigenvalues -- 0.17409 0.18008 0.18274 0.18537 0.19087 Alpha virt. eigenvalues -- 0.19229 0.19838 0.20380 0.20612 0.20725 Alpha virt. eigenvalues -- 0.21459 0.21768 0.21794 0.22793 0.23107 Alpha virt. eigenvalues -- 0.23454 0.23999 0.25951 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111303 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205907 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.868928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.091219 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125702 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170378 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 H 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 O 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 0.828594 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857168 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.597548 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010944 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854638 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 H 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 O 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 0.852281 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845772 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779218 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.568969 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.890664 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807114 19 O 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 H 0.000000 18 H 0.000000 19 O 6.685241 Mulliken charges: 1 1 C -0.111303 2 C -0.205907 3 C 0.131072 4 C -0.091219 5 C -0.125702 6 C -0.170378 7 H 0.171406 8 H 0.142832 9 H 0.151588 10 C -0.597548 11 C -0.010944 12 H 0.145362 13 H 0.147719 14 H 0.154228 15 S 1.220782 16 O -0.568969 17 H 0.109336 18 H 0.192886 19 O -0.685241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031529 2 C -0.054319 3 C 0.131072 4 C -0.091219 5 C 0.019660 6 C -0.022659 10 C -0.233256 11 C 0.252620 15 S 1.220782 16 O -0.568969 19 O -0.685241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7875 Y= -0.3158 Z= -5.5834 Tot= 5.6475 N-N= 3.469473944722D+02 E-N=-6.225028535773D+02 KE=-3.448737513135D+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 -0.000313929 0.000279135 0.000186949 2 6 0.000374412 -0.000457674 0.001197063 3 6 -0.002101019 0.000462936 -0.001329182 4 6 -0.000927921 0.000054488 0.001100814 5 6 0.000422055 0.000193613 0.000398105 6 6 -0.000437578 -0.000233580 0.000235731 7 1 -0.002636422 -0.000751192 -0.001024868 8 1 0.000266921 0.000165654 -0.000209818 9 1 0.000087829 0.000297898 -0.000740158 10 6 0.013529147 -0.004214142 0.031652434 11 6 0.004094304 0.000937247 -0.002063353 12 1 0.000069429 -0.000311065 -0.000374884 13 1 0.000316538 -0.000110952 -0.000188563 14 1 -0.000795018 -0.000144891 -0.000240160 15 16 -0.035614443 -0.007085576 -0.010008514 16 8 0.001029436 0.053883213 0.045648619 17 1 -0.001369730 0.000562980 -0.000619956 18 1 -0.001234183 0.000158793 -0.002272260 19 8 0.025240171 -0.043686884 -0.061347998 ------------------------------------------------------------------- Cartesian Forces: Max 0.061347998 RMS 0.015656210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049918940 RMS 0.012613091 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00757 0.01292 0.01453 0.01657 0.02070 Eigenvalues --- 0.02087 0.02104 0.02116 0.02117 0.02122 Eigenvalues --- 0.02130 0.04195 0.06438 0.06678 0.07327 Eigenvalues --- 0.07614 0.10185 0.11414 0.11676 0.11808 Eigenvalues --- 0.14714 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18994 0.21999 0.22220 0.22749 0.23262 Eigenvalues --- 0.23882 0.24635 0.31334 0.32294 0.32733 Eigenvalues --- 0.32912 0.32992 0.33037 0.34872 0.34897 Eigenvalues --- 0.34995 0.35002 0.36822 0.38978 0.40379 Eigenvalues --- 0.41500 0.44341 0.45286 0.45848 0.46189 Eigenvalues --- 0.91740 RFO step: Lambda=-7.73494536D-02 EMin= 7.57106560D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.06804141 RMS(Int)= 0.00741686 Iteration 2 RMS(Cart)= 0.00652377 RMS(Int)= 0.00041244 Iteration 3 RMS(Cart)= 0.00010254 RMS(Int)= 0.00040434 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00040434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 0.00022 0.00000 0.00015 0.00018 2.63736 R2 2.64473 -0.00002 0.00000 -0.00015 -0.00007 2.64467 R3 2.05842 -0.00028 0.00000 -0.00049 -0.00049 2.05793 R4 2.65594 -0.00053 0.00000 -0.00081 -0.00087 2.65507 R5 2.05672 -0.00025 0.00000 -0.00044 -0.00044 2.05629 R6 2.66171 0.00722 0.00000 0.00669 0.00678 2.66848 R7 2.80359 0.00567 0.00000 0.00539 0.00526 2.80885 R8 2.64722 -0.00053 0.00000 -0.00059 -0.00061 2.64660 R9 2.83889 0.00382 0.00000 0.00734 0.00762 2.84651 R10 2.63822 0.00028 0.00000 0.00042 0.00048 2.63871 R11 2.05884 -0.00033 0.00000 -0.00059 -0.00059 2.05825 R12 2.05684 -0.00032 0.00000 -0.00056 -0.00056 2.05628 R13 2.10308 -0.00150 0.00000 -0.00282 -0.00282 2.10026 R14 3.48007 0.00744 0.00000 0.01680 0.01672 3.49679 R15 2.08987 0.00055 0.00000 0.00102 0.00102 2.09089 R16 2.09522 0.00006 0.00000 0.00011 0.00011 2.09533 R17 2.70743 -0.00686 0.00000 -0.00667 -0.00678 2.70065 R18 2.09206 -0.00112 0.00000 -0.00207 -0.00207 2.09000 R19 3.17320 0.03970 0.00000 0.06939 0.06929 3.24249 R20 2.75841 0.04922 0.00000 0.03722 0.03722 2.79564 A1 2.09817 0.00064 0.00000 0.00059 0.00061 2.09877 A2 2.09226 -0.00034 0.00000 -0.00037 -0.00037 2.09188 A3 2.09276 -0.00030 0.00000 -0.00022 -0.00023 2.09253 A4 2.09962 0.00005 0.00000 -0.00077 -0.00090 2.09871 A5 2.08991 0.00000 0.00000 0.00047 0.00052 2.09044 A6 2.09362 -0.00003 0.00000 0.00035 0.00041 2.09403 A7 2.08220 -0.00053 0.00000 0.00107 0.00122 2.08342 A8 2.09657 -0.00019 0.00000 0.00191 0.00246 2.09902 A9 2.10399 0.00064 0.00000 -0.00335 -0.00411 2.09988 A10 2.09517 -0.00101 0.00000 -0.00212 -0.00217 2.09301 A11 2.08051 0.00183 0.00000 0.00409 0.00370 2.08421 A12 2.10684 -0.00069 0.00000 -0.00133 -0.00105 2.10579 A13 2.09839 0.00025 0.00000 0.00048 0.00042 2.09881 A14 2.09334 -0.00011 0.00000 -0.00019 -0.00016 2.09318 A15 2.09144 -0.00014 0.00000 -0.00028 -0.00025 2.09119 A16 2.09264 0.00063 0.00000 0.00090 0.00095 2.09359 A17 2.09528 -0.00031 0.00000 -0.00043 -0.00046 2.09482 A18 2.09525 -0.00032 0.00000 -0.00045 -0.00048 2.09477 A19 1.91831 -0.00622 0.00000 -0.01468 -0.01452 1.90379 A20 1.98105 -0.00316 0.00000 -0.01577 -0.01685 1.96421 A21 1.96180 0.00537 0.00000 0.01153 0.01200 1.97380 A22 1.89518 0.00942 0.00000 0.02760 0.02799 1.92317 A23 1.82838 0.00048 0.00000 0.00413 0.00407 1.83245 A24 1.87167 -0.00531 0.00000 -0.01025 -0.01001 1.86166 A25 1.97796 0.00502 0.00000 0.00797 0.00814 1.98610 A26 1.90111 0.00147 0.00000 0.00545 0.00506 1.90616 A27 1.96464 -0.00666 0.00000 -0.01449 -0.01448 1.95016 A28 1.79474 -0.00339 0.00000 -0.00543 -0.00519 1.78955 A29 1.90211 0.00035 0.00000 0.00014 0.00013 1.90224 A30 1.91536 0.00368 0.00000 0.00761 0.00762 1.92298 A31 1.77653 -0.00386 0.00000 -0.00306 -0.00510 1.77143 A32 1.63555 0.03891 0.00000 0.14850 0.14855 1.78411 A33 1.42906 0.04992 0.00000 0.24016 0.23796 1.66702 A34 2.08411 0.00257 0.00000 0.00717 0.00599 2.09010 D1 0.00433 -0.00113 0.00000 -0.00531 -0.00531 -0.00098 D2 3.13720 -0.00006 0.00000 0.00139 0.00143 3.13863 D3 -3.13580 -0.00094 0.00000 -0.00540 -0.00543 -3.14122 D4 -0.00293 0.00012 0.00000 0.00129 0.00131 -0.00162 D5 0.01078 -0.00039 0.00000 -0.00197 -0.00201 0.00877 D6 -3.13671 0.00040 0.00000 0.00110 0.00109 -3.13562 D7 -3.13228 -0.00058 0.00000 -0.00188 -0.00189 -3.13417 D8 0.00342 0.00022 0.00000 0.00119 0.00120 0.00462 D9 -0.01679 0.00195 0.00000 0.00951 0.00958 -0.00720 D10 3.09385 -0.00111 0.00000 -0.00386 -0.00379 3.09005 D11 3.13355 0.00088 0.00000 0.00280 0.00283 3.13638 D12 -0.03900 -0.00218 0.00000 -0.01057 -0.01055 -0.04955 D13 0.01428 -0.00125 0.00000 -0.00652 -0.00663 0.00766 D14 -3.08852 -0.00527 0.00000 -0.02510 -0.02526 -3.11379 D15 -3.09622 0.00184 0.00000 0.00682 0.00664 -3.08958 D16 0.08416 -0.00217 0.00000 -0.01177 -0.01200 0.07216 D17 -1.69193 -0.00277 0.00000 -0.02103 -0.02125 -1.71317 D18 2.46515 -0.00819 0.00000 -0.03494 -0.03513 2.43002 D19 0.33711 -0.00289 0.00000 -0.01828 -0.01830 0.31881 D20 1.41832 -0.00590 0.00000 -0.03449 -0.03466 1.38366 D21 -0.70779 -0.01132 0.00000 -0.04841 -0.04854 -0.75633 D22 -2.83583 -0.00601 0.00000 -0.03174 -0.03171 -2.86754 D23 0.00066 -0.00027 0.00000 -0.00068 -0.00060 0.00006 D24 -3.13872 -0.00066 0.00000 -0.00212 -0.00209 -3.14080 D25 3.10288 0.00386 0.00000 0.01831 0.01837 3.12125 D26 -0.03650 0.00348 0.00000 0.01687 0.01689 -0.01961 D27 2.82665 0.00542 0.00000 0.02595 0.02590 2.85254 D28 0.84048 0.00582 0.00000 0.02472 0.02445 0.86493 D29 -1.28795 0.00453 0.00000 0.02083 0.02087 -1.26708 D30 -0.27589 0.00138 0.00000 0.00726 0.00714 -0.26875 D31 -2.26207 0.00179 0.00000 0.00602 0.00570 -2.25636 D32 1.89270 0.00050 0.00000 0.00214 0.00212 1.89481 D33 -0.01325 0.00110 0.00000 0.00497 0.00496 -0.00829 D34 3.13424 0.00031 0.00000 0.00189 0.00187 3.13611 D35 3.12613 0.00149 0.00000 0.00641 0.00644 3.13258 D36 -0.00957 0.00069 0.00000 0.00333 0.00335 -0.00622 D37 0.41616 0.02152 0.00000 0.09320 0.09313 0.50929 D38 -1.02318 -0.03722 0.00000 -0.18217 -0.18320 -1.20639 D39 -1.72278 0.02475 0.00000 0.10255 0.10301 -1.61976 D40 3.12107 -0.03399 0.00000 -0.17283 -0.17332 2.94775 D41 2.59360 0.02232 0.00000 0.08966 0.08993 2.68353 D42 1.15426 -0.03642 0.00000 -0.18571 -0.18640 0.96786 D43 -1.10354 0.01363 0.00000 0.05514 0.05535 -1.04818 D44 3.07663 0.00894 0.00000 0.04627 0.04635 3.12298 D45 1.05448 0.00870 0.00000 0.04563 0.04561 1.10009 D46 0.46518 -0.02287 0.00000 -0.09852 -0.09870 0.36648 D47 2.07298 0.02791 0.00000 0.10379 0.10323 2.17621 Item Value Threshold Converged? Maximum Force 0.049919 0.000450 NO RMS Force 0.012613 0.000300 NO Maximum Displacement 0.458379 0.001800 NO RMS Displacement 0.069347 0.001200 NO Predicted change in Energy=-4.612945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009694 -0.927851 -0.154540 2 6 0 -1.736090 -1.485995 -0.035391 3 6 0 -0.616731 -0.659707 0.160367 4 6 0 -0.792122 0.739900 0.226456 5 6 0 -2.074606 1.289673 0.106257 6 6 0 -3.181622 0.458976 -0.078760 7 1 0 0.959704 -1.294310 1.439694 8 1 0 -3.872921 -1.574306 -0.305792 9 1 0 -1.611692 -2.565479 -0.092718 10 6 0 0.730750 -1.256872 0.352765 11 6 0 0.411371 1.628954 0.400121 12 1 0 -2.209988 2.369238 0.156470 13 1 0 -4.176962 0.889818 -0.166572 14 1 0 0.220812 2.693053 0.153491 15 16 0 2.053711 -0.327127 -0.546906 16 8 0 1.408527 1.262777 -0.555902 17 1 0 0.823321 1.565146 1.424531 18 1 0 0.792686 -2.307351 0.010870 19 8 0 1.734164 -0.618200 -1.961740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395632 0.000000 3 C 2.428444 1.405004 0.000000 4 C 2.800746 2.431923 1.412101 0.000000 5 C 2.420706 2.799819 2.434832 1.400523 0.000000 6 C 1.399496 2.423707 2.808433 2.425239 1.396343 7 H 4.293250 3.078948 2.127098 2.945989 4.202625 8 H 1.089010 2.155682 3.414172 3.889751 3.406772 9 H 2.154080 1.088139 2.164709 3.420394 3.887940 10 C 3.789002 2.507680 1.486381 2.514396 3.796798 11 C 4.306807 3.808434 2.520406 1.506311 2.526172 12 H 3.406912 3.888986 3.422424 2.161015 1.089179 13 H 2.160227 3.408747 3.896558 3.410879 2.157365 14 H 4.862304 4.618396 3.455796 2.201401 2.690845 15 S 5.113990 3.995899 2.782464 3.136144 4.481480 16 O 4.947790 4.208954 2.882821 2.393395 3.545616 17 H 4.837407 4.241629 2.936295 2.173953 3.195577 18 H 4.048268 2.659224 2.173370 3.441487 4.600983 19 O 5.085868 4.062825 3.167297 3.607597 4.735327 6 7 8 9 10 6 C 0.000000 7 H 4.746609 0.000000 8 H 2.159554 5.145812 0.000000 9 H 3.407668 3.252112 2.478101 0.000000 10 C 4.293832 1.111412 4.661357 2.719915 0.000000 11 C 3.808907 3.150692 5.395771 4.682835 2.903832 12 H 2.156039 5.011506 4.304715 4.977096 4.672809 13 H 1.088136 5.808257 2.486711 4.304085 5.381787 14 H 4.076959 4.254333 5.931268 5.574123 3.987688 15 S 5.314680 2.465537 6.061234 4.318759 1.850422 16 O 4.684359 3.274529 6.000441 4.898143 2.762913 17 H 4.418491 2.862747 5.908034 5.029254 3.020106 18 H 4.843111 1.759456 4.733447 2.420412 1.106452 19 O 5.373162 3.553402 5.924163 4.298824 2.602244 11 12 13 14 15 11 C 0.000000 12 H 2.734759 0.000000 13 H 4.681908 2.482343 0.000000 14 H 1.108803 2.452275 4.763876 0.000000 15 S 2.724041 5.093550 6.359787 3.601605 0.000000 16 O 1.429121 3.850374 5.611449 1.989873 1.715849 17 H 1.105979 3.384598 5.290606 1.802980 2.996852 18 H 3.973842 5.559473 5.911919 5.035020 2.413004 19 O 3.518221 5.382187 6.359101 4.210562 1.479387 16 17 18 19 16 O 0.000000 17 H 2.087105 0.000000 18 H 3.666921 4.122574 0.000000 19 O 2.370759 4.130795 2.762391 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831405 -0.984386 0.243510 2 6 0 1.587409 -1.478189 -0.151993 3 6 0 0.522408 -0.596212 -0.400846 4 6 0 0.720753 0.792424 -0.238437 5 6 0 1.973259 1.277502 0.158290 6 6 0 3.027746 0.393063 0.394084 7 1 0 -0.835997 -0.994337 -1.988542 8 1 0 3.652570 -1.673732 0.434385 9 1 0 1.444152 -2.550455 -0.269342 10 6 0 -0.783220 -1.116009 -0.885071 11 6 0 -0.430168 1.736227 -0.469929 12 1 0 2.126224 2.348496 0.284323 13 1 0 4.000738 0.774415 0.697229 14 1 0 -0.270315 2.748807 -0.047349 15 16 0 -2.223088 -0.277270 -0.080488 16 8 0 -1.571008 1.273760 0.256015 17 1 0 -0.673844 1.829146 -1.544721 18 1 0 -0.909972 -2.201208 -0.710389 19 8 0 -2.136704 -0.772676 1.310806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0485995 0.7601161 0.6290789 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5185987642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 -0.023047 0.010475 0.009573 Ang= -3.10 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) = -0.662953192374E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444321 0.000725784 0.000061784 2 6 0.001207934 0.000527993 0.000055256 3 6 -0.000849701 0.001807666 0.000015566 4 6 0.000004360 -0.001217401 0.001409764 5 6 0.000994545 -0.000169283 0.000075315 6 6 -0.000211559 -0.000639505 0.000245348 7 1 0.001274796 0.000790960 -0.002524212 8 1 -0.000012220 -0.000027465 -0.000133652 9 1 0.000144592 -0.000011039 -0.000460021 10 6 0.008865401 0.003791900 0.009731648 11 6 -0.000395688 -0.006965580 -0.003462284 12 1 0.000013708 0.000005112 -0.000358081 13 1 0.000002138 0.000031817 -0.000206156 14 1 -0.000800606 -0.000304081 -0.000657000 15 16 -0.031782195 0.001227679 -0.021839510 16 8 0.007635186 0.007493392 0.014549967 17 1 0.000412797 0.000253452 -0.000329354 18 1 -0.002138076 0.000176426 -0.001226967 19 8 0.016078910 -0.007497824 0.005052588 ------------------------------------------------------------------- Cartesian Forces: Max 0.031782195 RMS 0.006531267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013753765 RMS 0.003339930 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.38D-02 DEPred=-4.61D-02 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 5.0454D-01 1.5031D+00 Trust test= 7.32D-01 RLast= 5.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00793 0.01292 0.01451 0.01657 0.02059 Eigenvalues --- 0.02079 0.02089 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.04296 0.06452 0.06748 0.07363 Eigenvalues --- 0.09532 0.10044 0.11416 0.11749 0.14493 Eigenvalues --- 0.15387 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18828 0.22000 0.22234 0.22729 0.23761 Eigenvalues --- 0.23901 0.24618 0.31297 0.32290 0.32733 Eigenvalues --- 0.32912 0.32983 0.33037 0.34872 0.34897 Eigenvalues --- 0.34995 0.35002 0.37399 0.39092 0.41178 Eigenvalues --- 0.41514 0.44484 0.45315 0.45848 0.46188 Eigenvalues --- 0.94442 RFO step: Lambda=-7.74756297D-03 EMin= 7.92543563D-03 Quartic linear search produced a step of 0.70848. Iteration 1 RMS(Cart)= 0.05138844 RMS(Int)= 0.00507423 Iteration 2 RMS(Cart)= 0.00450111 RMS(Int)= 0.00196128 Iteration 3 RMS(Cart)= 0.00001488 RMS(Int)= 0.00196125 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00196125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63736 0.00050 0.00013 0.00173 0.00196 2.63932 R2 2.64467 -0.00049 -0.00005 -0.00128 -0.00119 2.64347 R3 2.05793 0.00004 -0.00035 0.00068 0.00033 2.05826 R4 2.65507 -0.00108 -0.00062 -0.00357 -0.00421 2.65087 R5 2.05629 0.00005 -0.00031 0.00066 0.00035 2.05664 R6 2.66848 -0.00321 0.00480 -0.02468 -0.02052 2.64797 R7 2.80885 -0.00021 0.00373 -0.01236 -0.00845 2.80041 R8 2.64660 -0.00082 -0.00043 -0.00251 -0.00305 2.64356 R9 2.84651 -0.00188 0.00540 -0.01770 -0.01298 2.83353 R10 2.63871 0.00023 0.00034 0.00074 0.00111 2.63982 R11 2.05825 -0.00001 -0.00042 0.00049 0.00008 2.05833 R12 2.05628 0.00003 -0.00040 0.00066 0.00026 2.05654 R13 2.10026 -0.00223 -0.00200 -0.00881 -0.01081 2.08945 R14 3.49679 -0.00489 0.01184 -0.05286 -0.04029 3.45650 R15 2.09089 0.00009 0.00072 -0.00051 0.00022 2.09111 R16 2.09533 -0.00001 0.00008 -0.00015 -0.00007 2.09527 R17 2.70065 -0.00380 -0.00480 -0.00316 -0.00832 2.69233 R18 2.09000 -0.00017 -0.00146 0.00112 -0.00034 2.08966 R19 3.24249 -0.00090 0.04909 -0.06280 -0.01334 3.22915 R20 2.79564 -0.00683 0.02637 -0.04793 -0.02156 2.77408 A1 2.09877 -0.00026 0.00043 -0.00178 -0.00131 2.09746 A2 2.09188 0.00012 -0.00027 0.00084 0.00052 2.09240 A3 2.09253 0.00014 -0.00016 0.00096 0.00075 2.09328 A4 2.09871 -0.00021 -0.00064 -0.00145 -0.00224 2.09647 A5 2.09044 0.00019 0.00037 0.00154 0.00190 2.09234 A6 2.09403 0.00002 0.00029 -0.00007 0.00022 2.09426 A7 2.08342 0.00041 0.00086 0.00268 0.00351 2.08693 A8 2.09902 0.00106 0.00174 0.00742 0.00968 2.10870 A9 2.09988 -0.00150 -0.00291 -0.00867 -0.01245 2.08744 A10 2.09301 0.00073 -0.00154 0.00525 0.00414 2.09714 A11 2.08421 -0.00186 0.00262 -0.01421 -0.01325 2.07097 A12 2.10579 0.00115 -0.00074 0.00879 0.00916 2.11495 A13 2.09881 -0.00031 0.00030 -0.00246 -0.00244 2.09637 A14 2.09318 0.00019 -0.00012 0.00151 0.00151 2.09469 A15 2.09119 0.00013 -0.00018 0.00094 0.00088 2.09207 A16 2.09359 -0.00035 0.00067 -0.00232 -0.00169 2.09190 A17 2.09482 0.00019 -0.00033 0.00121 0.00088 2.09569 A18 2.09477 0.00017 -0.00034 0.00107 0.00072 2.09550 A19 1.90379 0.00014 -0.01029 0.04215 0.03283 1.93662 A20 1.96421 0.00037 -0.01193 0.00336 -0.01008 1.95413 A21 1.97380 -0.00075 0.00850 -0.04225 -0.03387 1.93993 A22 1.92317 0.00014 0.01983 -0.03282 -0.01235 1.91083 A23 1.83245 0.00086 0.00289 0.01534 0.01837 1.85082 A24 1.86166 -0.00073 -0.00709 0.01308 0.00576 1.86741 A25 1.98610 0.00011 0.00577 -0.02314 -0.01685 1.96925 A26 1.90616 0.00435 0.00358 0.03512 0.03881 1.94498 A27 1.95016 -0.00221 -0.01026 0.00895 -0.00190 1.94826 A28 1.78955 -0.00238 -0.00368 -0.00686 -0.00978 1.77977 A29 1.90224 0.00068 0.00009 -0.00007 -0.00008 1.90216 A30 1.92298 -0.00052 0.00540 -0.01565 -0.01108 1.91189 A31 1.77143 0.00045 -0.00361 0.02342 0.01375 1.78518 A32 1.78411 0.01375 0.10525 0.03465 0.12997 1.91408 A33 1.66702 0.01206 0.16859 0.03636 0.19357 1.86059 A34 2.09010 -0.00212 0.00424 -0.02143 -0.01902 2.07107 D1 -0.00098 -0.00030 -0.00376 0.00595 0.00227 0.00129 D2 3.13863 0.00013 0.00101 0.01939 0.02073 -3.12383 D3 -3.14122 -0.00033 -0.00384 -0.00530 -0.00923 3.13274 D4 -0.00162 0.00009 0.00093 0.00814 0.00923 0.00761 D5 0.00877 -0.00007 -0.00142 0.00268 0.00110 0.00987 D6 -3.13562 -0.00002 0.00077 -0.01199 -0.01130 3.13626 D7 -3.13417 -0.00003 -0.00134 0.01393 0.01260 -3.12157 D8 0.00462 0.00002 0.00085 -0.00073 0.00020 0.00482 D9 -0.00720 0.00044 0.00679 -0.01114 -0.00418 -0.01139 D10 3.09005 -0.00021 -0.00269 0.02560 0.02370 3.11376 D11 3.13638 0.00002 0.00201 -0.02461 -0.02266 3.11372 D12 -0.04955 -0.00064 -0.00747 0.01213 0.00522 -0.04432 D13 0.00766 -0.00024 -0.00470 0.00777 0.00272 0.01038 D14 -3.11379 -0.00134 -0.01790 0.01766 -0.00076 -3.11455 D15 -3.08958 0.00035 0.00470 -0.02940 -0.02539 -3.11497 D16 0.07216 -0.00075 -0.00850 -0.01951 -0.02888 0.04329 D17 -1.71317 -0.00178 -0.01505 -0.04481 -0.06009 -1.77326 D18 2.43002 -0.00231 -0.02489 -0.03529 -0.06084 2.36918 D19 0.31881 -0.00107 -0.01297 -0.02374 -0.03704 0.28177 D20 1.38366 -0.00239 -0.02455 -0.00742 -0.03178 1.35188 D21 -0.75633 -0.00292 -0.03439 0.00209 -0.03253 -0.78886 D22 -2.86754 -0.00168 -0.02247 0.01365 -0.00874 -2.87627 D23 0.00006 -0.00012 -0.00043 0.00080 0.00068 0.00073 D24 -3.14080 -0.00005 -0.00148 0.01186 0.01046 -3.13034 D25 3.12125 0.00097 0.01302 -0.00949 0.00399 3.12524 D26 -0.01961 0.00104 0.01197 0.00158 0.01377 -0.00584 D27 2.85254 0.00201 0.01835 0.01244 0.03058 2.88313 D28 0.86493 0.00212 0.01732 0.01189 0.02809 0.89302 D29 -1.26708 0.00124 0.01479 0.00151 0.01613 -1.25094 D30 -0.26875 0.00091 0.00506 0.02244 0.02712 -0.24163 D31 -2.25636 0.00101 0.00404 0.02190 0.02463 -2.23174 D32 1.89481 0.00013 0.00150 0.01152 0.01267 1.90749 D33 -0.00829 0.00027 0.00352 -0.00606 -0.00259 -0.01088 D34 3.13611 0.00022 0.00132 0.00861 0.00981 -3.13727 D35 3.13258 0.00020 0.00456 -0.01711 -0.01236 3.12022 D36 -0.00622 0.00015 0.00237 -0.00245 0.00004 -0.00618 D37 0.50929 0.00678 0.06598 0.03603 0.10568 0.61497 D38 -1.20639 -0.00926 -0.12980 -0.01620 -0.14834 -1.35472 D39 -1.61976 0.00624 0.07298 0.00311 0.07940 -1.54036 D40 2.94775 -0.00980 -0.12279 -0.04912 -0.17461 2.77314 D41 2.68353 0.00556 0.06371 -0.00585 0.06091 2.74444 D42 0.96786 -0.01049 -0.13206 -0.05807 -0.19310 0.77475 D43 -1.04818 0.00404 0.03922 0.04054 0.08088 -0.96730 D44 3.12298 0.00316 0.03284 0.05458 0.08764 -3.07256 D45 1.10009 0.00383 0.03231 0.06486 0.09726 1.19735 D46 0.36648 -0.00870 -0.06992 -0.06616 -0.13854 0.22794 D47 2.17621 0.00836 0.07313 -0.01848 0.06081 2.23701 Item Value Threshold Converged? Maximum Force 0.013754 0.000450 NO RMS Force 0.003340 0.000300 NO Maximum Displacement 0.300965 0.001800 NO RMS Displacement 0.049619 0.001200 NO Predicted change in Energy=-8.937728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018202 -0.925505 -0.145626 2 6 0 -1.743295 -1.481516 -0.018531 3 6 0 -0.630222 -0.651651 0.181913 4 6 0 -0.804790 0.737471 0.239813 5 6 0 -2.082991 1.291129 0.110916 6 6 0 -3.190893 0.460873 -0.075224 7 1 0 1.018635 -1.234833 1.419673 8 1 0 -3.878719 -1.572809 -0.309433 9 1 0 -1.612228 -2.559512 -0.090621 10 6 0 0.724597 -1.226953 0.353826 11 6 0 0.403356 1.607175 0.419590 12 1 0 -2.214759 2.371788 0.145756 13 1 0 -4.184383 0.892684 -0.179439 14 1 0 0.202906 2.674017 0.193683 15 16 0 1.981016 -0.320988 -0.618929 16 8 0 1.418898 1.290139 -0.528032 17 1 0 0.814431 1.527238 1.443026 18 1 0 0.755833 -2.281548 0.020149 19 8 0 1.893428 -0.716864 -2.029806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396670 0.000000 3 C 2.425845 1.402778 0.000000 4 C 2.795218 2.423104 1.401244 0.000000 5 C 2.419483 2.796374 2.426927 1.398910 0.000000 6 C 1.398865 2.423144 2.803723 2.422652 1.396932 7 H 4.340725 3.123706 2.142634 2.933757 4.208731 8 H 1.089185 2.157080 3.412138 3.884341 3.406387 9 H 2.156331 1.088325 2.162995 3.410461 3.884543 10 C 3.787989 2.508773 1.481911 2.492185 3.779192 11 C 4.294298 3.786828 2.495409 1.499441 2.525290 12 H 3.406254 3.885514 3.413686 2.160521 1.089220 13 H 2.160309 3.409051 3.891993 3.409034 2.158451 14 H 4.842233 4.593602 3.428455 2.183526 2.672930 15 S 5.057829 3.946872 2.751227 3.101369 4.432579 16 O 4.974251 4.235697 2.910921 2.416572 3.559703 17 H 4.819630 4.210785 2.902582 2.166409 3.197705 18 H 4.013685 2.624345 2.145666 3.405624 4.564119 19 O 5.264767 4.225597 3.356302 3.814006 4.942331 6 7 8 9 10 6 C 0.000000 7 H 4.778102 0.000000 8 H 2.159588 5.204624 0.000000 9 H 3.408100 3.310167 2.481621 0.000000 10 C 4.285312 1.105690 4.663694 2.726536 0.000000 11 C 3.804928 3.075019 5.383302 4.656627 2.853033 12 H 2.157143 5.008534 4.305323 4.973594 4.651241 13 H 1.088276 5.844218 2.487766 4.305987 5.373576 14 H 4.060564 4.177029 5.911710 5.546654 3.938955 15 S 5.258856 2.432528 5.999945 4.266323 1.829103 16 O 4.705624 3.213915 6.025695 4.919235 2.755990 17 H 4.414163 2.769708 5.891270 4.994225 2.963106 18 H 4.806934 1.767299 4.700001 2.386891 1.106566 19 O 5.572950 3.596173 6.083585 4.409696 2.703342 11 12 13 14 15 11 C 0.000000 12 H 2.741194 0.000000 13 H 4.681526 2.484536 0.000000 14 H 1.108767 2.436953 4.749807 0.000000 15 S 2.699138 5.043839 6.299072 3.576600 0.000000 16 O 1.424719 3.850639 5.628166 1.978542 1.708791 17 H 1.105800 3.401788 5.293694 1.802753 3.004749 18 H 3.925043 5.522113 5.875485 4.989335 2.398602 19 O 3.690665 5.581222 6.553953 4.393159 1.467979 16 17 18 19 16 O 0.000000 17 H 2.075251 0.000000 18 H 3.673841 4.066309 0.000000 19 O 2.551189 4.273265 2.818630 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823243 -1.018160 0.249218 2 6 0 1.580663 -1.481843 -0.188597 3 6 0 0.538242 -0.576044 -0.434909 4 6 0 0.748230 0.793484 -0.225666 5 6 0 1.993681 1.254392 0.214069 6 6 0 3.033564 0.350798 0.445542 7 1 0 -0.874238 -0.866720 -2.019615 8 1 0 3.627444 -1.725526 0.447251 9 1 0 1.417184 -2.549284 -0.323864 10 6 0 -0.775324 -1.047449 -0.933289 11 6 0 -0.390608 1.739899 -0.461609 12 1 0 2.151246 2.318345 0.386051 13 1 0 4.000908 0.709840 0.791488 14 1 0 -0.212358 2.744286 -0.027098 15 16 0 -2.166900 -0.250902 -0.053150 16 8 0 -1.565322 1.323474 0.228652 17 1 0 -0.613677 1.848535 -1.539213 18 1 0 -0.886881 -2.139470 -0.793526 19 8 0 -2.340849 -0.875479 1.263895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0307884 0.7518127 0.6223121 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6213837695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.014059 0.006670 0.005261 Ang= -1.88 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) = -0.729203855474E-01 A.U. after 18 cycles NFock= 17 Conv=0.75D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570079 -0.000888684 -0.000299638 2 6 -0.002105543 -0.001139126 -0.001432481 3 6 -0.001466494 -0.004449221 0.001058105 4 6 -0.000674154 0.004202263 0.000855862 5 6 -0.001928040 0.000951484 -0.000668758 6 6 0.000287146 0.000803562 -0.000163138 7 1 0.000963574 0.000971190 -0.000493882 8 1 -0.000020176 -0.000090133 0.000295604 9 1 -0.000254459 -0.000163651 0.000411257 10 6 0.000086552 -0.001947701 -0.002467644 11 6 -0.002229677 0.002651426 -0.001212508 12 1 -0.000112426 0.000089481 0.000075738 13 1 -0.000040756 0.000042924 0.000234034 14 1 -0.000455765 0.001623053 0.000266455 15 16 0.005148125 0.002223615 -0.011008851 16 8 0.003327208 -0.003065847 0.003204470 17 1 0.000931428 0.000038659 0.000503565 18 1 0.000339662 -0.002307570 0.000927629 19 8 -0.002366285 0.000454278 0.009914182 ------------------------------------------------------------------- Cartesian Forces: Max 0.011008851 RMS 0.002583540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009509853 RMS 0.001617293 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.63D-03 DEPred=-8.94D-04 R= 7.41D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 8.4853D-01 1.4679D+00 Trust test= 7.41D+00 RLast= 4.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00819 0.01282 0.01446 0.01652 0.01945 Eigenvalues --- 0.02076 0.02088 0.02106 0.02117 0.02119 Eigenvalues --- 0.02130 0.04415 0.05769 0.06584 0.06969 Eigenvalues --- 0.07326 0.09899 0.11658 0.11872 0.12194 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16194 Eigenvalues --- 0.19184 0.22000 0.22169 0.22691 0.23730 Eigenvalues --- 0.24154 0.24640 0.31291 0.32292 0.32745 Eigenvalues --- 0.32915 0.33031 0.33268 0.34872 0.34897 Eigenvalues --- 0.34995 0.35002 0.37206 0.39070 0.41468 Eigenvalues --- 0.41575 0.44574 0.45591 0.45863 0.46189 Eigenvalues --- 0.94612 RFO step: Lambda=-1.13102234D-03 EMin= 8.19466127D-03 Quartic linear search produced a step of -0.06500. Iteration 1 RMS(Cart)= 0.02199006 RMS(Int)= 0.00050632 Iteration 2 RMS(Cart)= 0.00050475 RMS(Int)= 0.00017608 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00017608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63932 -0.00022 -0.00013 -0.00054 -0.00065 2.63867 R2 2.64347 0.00144 0.00008 0.00228 0.00239 2.64587 R3 2.05826 0.00003 -0.00002 0.00009 0.00007 2.05833 R4 2.65087 0.00217 0.00027 0.00429 0.00454 2.65541 R5 2.05664 0.00010 -0.00002 0.00030 0.00028 2.05692 R6 2.64797 0.00641 0.00133 0.01257 0.01401 2.66198 R7 2.80041 0.00395 0.00055 0.00953 0.01012 2.81052 R8 2.64356 0.00177 0.00020 0.00359 0.00378 2.64734 R9 2.83353 0.00246 0.00084 0.00721 0.00815 2.84169 R10 2.63982 0.00006 -0.00007 0.00003 -0.00003 2.63979 R11 2.05833 0.00010 -0.00001 0.00028 0.00027 2.05860 R12 2.05654 0.00003 -0.00002 0.00010 0.00008 2.05663 R13 2.08945 -0.00023 0.00070 -0.00180 -0.00110 2.08835 R14 3.45650 0.00245 0.00262 0.00274 0.00530 3.46180 R15 2.09111 0.00193 -0.00001 0.00547 0.00545 2.09656 R16 2.09527 0.00159 0.00000 0.00451 0.00451 2.09978 R17 2.69233 0.00224 0.00054 0.00579 0.00629 2.69862 R18 2.08966 0.00081 0.00002 0.00221 0.00224 2.09189 R19 3.22915 -0.00026 0.00087 -0.00106 -0.00032 3.22883 R20 2.77408 -0.00951 0.00140 -0.01124 -0.00984 2.76424 A1 2.09746 0.00086 0.00009 0.00194 0.00205 2.09951 A2 2.09240 -0.00050 -0.00003 -0.00136 -0.00141 2.09100 A3 2.09328 -0.00036 -0.00005 -0.00054 -0.00060 2.09267 A4 2.09647 -0.00028 0.00015 -0.00143 -0.00132 2.09515 A5 2.09234 -0.00008 -0.00012 -0.00043 -0.00055 2.09180 A6 2.09426 0.00036 -0.00001 0.00198 0.00197 2.09622 A7 2.08693 -0.00062 -0.00023 -0.00038 -0.00059 2.08634 A8 2.10870 0.00136 -0.00063 0.00534 0.00484 2.11354 A9 2.08744 -0.00073 0.00081 -0.00475 -0.00413 2.08330 A10 2.09714 -0.00063 -0.00027 -0.00150 -0.00177 2.09537 A11 2.07097 -0.00007 0.00086 0.00021 0.00095 2.07192 A12 2.11495 0.00070 -0.00060 0.00141 0.00091 2.11586 A13 2.09637 -0.00029 0.00016 -0.00112 -0.00099 2.09538 A14 2.09469 0.00024 -0.00010 0.00117 0.00107 2.09576 A15 2.09207 0.00005 -0.00006 0.00003 -0.00003 2.09205 A16 2.09190 0.00095 0.00011 0.00250 0.00262 2.09452 A17 2.09569 -0.00043 -0.00006 -0.00090 -0.00098 2.09471 A18 2.09550 -0.00052 -0.00005 -0.00149 -0.00156 2.09394 A19 1.93662 0.00043 -0.00213 0.00161 -0.00071 1.93591 A20 1.95413 0.00040 0.00066 -0.00310 -0.00262 1.95151 A21 1.93993 0.00020 0.00220 0.00712 0.00944 1.94937 A22 1.91083 -0.00156 0.00080 -0.01635 -0.01557 1.89526 A23 1.85082 -0.00025 -0.00119 -0.00113 -0.00231 1.84851 A24 1.86741 0.00072 -0.00037 0.01199 0.01169 1.87911 A25 1.96925 0.00020 0.00110 0.00317 0.00435 1.97360 A26 1.94498 -0.00083 -0.00252 0.00836 0.00534 1.95032 A27 1.94826 0.00061 0.00012 -0.00373 -0.00351 1.94475 A28 1.77977 0.00137 0.00064 0.00592 0.00661 1.78638 A29 1.90216 -0.00033 0.00001 -0.00267 -0.00268 1.89948 A30 1.91189 -0.00103 0.00072 -0.01083 -0.00990 1.90200 A31 1.78518 -0.00021 -0.00089 -0.00305 -0.00432 1.78086 A32 1.91408 -0.00496 -0.00845 -0.01302 -0.02063 1.89344 A33 1.86059 0.00185 -0.01258 0.02884 0.01689 1.87749 A34 2.07107 0.00265 0.00124 0.01641 0.01703 2.08810 D1 0.00129 0.00018 -0.00015 0.00484 0.00469 0.00598 D2 -3.12383 0.00001 -0.00135 -0.00357 -0.00492 -3.12875 D3 3.13274 0.00025 0.00060 0.01028 0.01088 -3.13957 D4 0.00761 0.00008 -0.00060 0.00188 0.00127 0.00889 D5 0.00987 -0.00013 -0.00007 -0.00311 -0.00317 0.00670 D6 3.13626 0.00007 0.00073 0.00488 0.00561 -3.14132 D7 -3.12157 -0.00021 -0.00082 -0.00855 -0.00937 -3.13094 D8 0.00482 0.00000 -0.00001 -0.00056 -0.00059 0.00423 D9 -0.01139 0.00007 0.00027 -0.00140 -0.00114 -0.01253 D10 3.11376 0.00050 -0.00154 0.01353 0.01195 3.12571 D11 3.11372 0.00023 0.00147 0.00699 0.00847 3.12219 D12 -0.04432 0.00067 -0.00034 0.02192 0.02156 -0.02276 D13 0.01038 -0.00033 -0.00018 -0.00370 -0.00385 0.00652 D14 -3.11455 -0.00022 0.00005 -0.01212 -0.01202 -3.12657 D15 -3.11497 -0.00078 0.00165 -0.01855 -0.01680 -3.13177 D16 0.04329 -0.00067 0.00188 -0.02697 -0.02496 0.01832 D17 -1.77326 -0.00093 0.00391 -0.04108 -0.03720 -1.81046 D18 2.36918 0.00049 0.00395 -0.01890 -0.01482 2.35436 D19 0.28177 -0.00083 0.00241 -0.03693 -0.03450 0.24727 D20 1.35188 -0.00049 0.00207 -0.02610 -0.02410 1.32778 D21 -0.78886 0.00093 0.00211 -0.00392 -0.00172 -0.79058 D22 -2.87627 -0.00040 0.00057 -0.02195 -0.02140 -2.89768 D23 0.00073 0.00035 -0.00004 0.00540 0.00534 0.00608 D24 -3.13034 0.00006 -0.00068 -0.00322 -0.00390 -3.13424 D25 3.12524 0.00023 -0.00026 0.01403 0.01371 3.13895 D26 -0.00584 -0.00006 -0.00090 0.00541 0.00447 -0.00137 D27 2.88313 -0.00021 -0.00199 0.01437 0.01236 2.89549 D28 0.89302 -0.00152 -0.00183 -0.00029 -0.00209 0.89092 D29 -1.25094 -0.00003 -0.00105 0.01037 0.00940 -1.24154 D30 -0.24163 -0.00008 -0.00176 0.00589 0.00413 -0.23750 D31 -2.23174 -0.00139 -0.00160 -0.00877 -0.01033 -2.24207 D32 1.90749 0.00010 -0.00082 0.00189 0.00117 1.90866 D33 -0.01088 -0.00012 0.00017 -0.00199 -0.00183 -0.01271 D34 -3.13727 -0.00033 -0.00064 -0.00998 -0.01062 3.13530 D35 3.12022 0.00018 0.00080 0.00662 0.00740 3.12761 D36 -0.00618 -0.00003 0.00000 -0.00137 -0.00139 -0.00756 D37 0.61497 -0.00012 -0.00687 0.05283 0.04549 0.66046 D38 -1.35472 -0.00019 0.00964 0.02673 0.03639 -1.31833 D39 -1.54036 0.00017 -0.00516 0.06464 0.05913 -1.48123 D40 2.77314 0.00010 0.01135 0.03854 0.05003 2.82316 D41 2.74444 0.00085 -0.00396 0.06775 0.06351 2.80796 D42 0.77475 0.00079 0.01255 0.04166 0.05441 0.82916 D43 -0.96730 0.00034 -0.00526 0.05798 0.05284 -0.91446 D44 -3.07256 -0.00030 -0.00570 0.04681 0.04119 -3.03137 D45 1.19735 -0.00019 -0.00632 0.05129 0.04499 1.24234 D46 0.22794 0.00017 0.00901 -0.07609 -0.06702 0.16092 D47 2.23701 -0.00473 -0.00395 -0.08090 -0.08548 2.15153 Item Value Threshold Converged? Maximum Force 0.009510 0.000450 NO RMS Force 0.001617 0.000300 NO Maximum Displacement 0.136720 0.001800 NO RMS Displacement 0.022007 0.001200 NO Predicted change in Energy=-6.358188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.017686 -0.927742 -0.151151 2 6 0 -1.745443 -1.487590 -0.018129 3 6 0 -0.629449 -0.658056 0.184271 4 6 0 -0.802846 0.738918 0.236340 5 6 0 -2.081725 1.292967 0.094754 6 6 0 -3.188139 0.460675 -0.091030 7 1 0 1.045267 -1.208042 1.408921 8 1 0 -3.880306 -1.574507 -0.306027 9 1 0 -1.619598 -2.567107 -0.077992 10 6 0 0.733344 -1.230438 0.348983 11 6 0 0.406749 1.610140 0.434153 12 1 0 -2.215324 2.373594 0.128103 13 1 0 -4.181814 0.892233 -0.195003 14 1 0 0.212103 2.681945 0.215031 15 16 0 1.976965 -0.324238 -0.645046 16 8 0 1.445029 1.292372 -0.493382 17 1 0 0.804360 1.522346 1.463526 18 1 0 0.770051 -2.296393 0.043573 19 8 0 1.821079 -0.710741 -2.047195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396326 0.000000 3 C 2.426708 1.405182 0.000000 4 C 2.798824 2.431169 1.408657 0.000000 5 C 2.422404 2.803093 2.433847 1.400910 0.000000 6 C 1.400132 2.425371 2.806108 2.423678 1.396918 7 H 4.361190 3.146853 2.146375 2.929355 4.214281 8 H 1.089222 2.155940 3.412967 3.888040 3.408508 9 H 2.155811 1.088475 2.166484 3.419896 3.891475 10 C 3.796312 2.518985 1.487265 2.500186 3.789039 11 C 4.302346 3.799003 2.506165 1.503755 2.531461 12 H 3.408898 3.892417 3.421849 2.163093 1.089364 13 H 2.160885 3.410388 3.894424 3.409836 2.157526 14 H 4.857516 4.612090 3.444527 2.192243 2.684282 15 S 5.055164 3.950029 2.755466 3.103948 4.431210 16 O 4.996184 4.258306 2.926917 2.427293 3.575458 17 H 4.818521 4.213848 2.906279 2.168607 3.202443 18 H 4.032130 2.643044 2.159293 3.424074 4.584622 19 O 5.201511 4.176204 3.314711 3.768425 4.882077 6 7 8 9 10 6 C 0.000000 7 H 4.791263 0.000000 8 H 2.160390 5.228442 0.000000 9 H 3.409979 3.340580 2.479527 0.000000 10 C 4.293193 1.105109 4.672599 2.739585 0.000000 11 C 3.810553 3.049594 5.391538 4.670950 2.860560 12 H 2.157232 5.009996 4.306754 4.980752 4.661810 13 H 1.088320 5.857141 2.487577 4.306469 5.381489 14 H 4.073004 4.153496 5.927621 5.567184 3.949225 15 S 5.253696 2.422384 5.998810 4.276362 1.831907 16 O 4.724390 3.167117 6.050892 4.945712 2.753297 17 H 4.414051 2.741538 5.887946 4.997547 2.970702 18 H 4.825641 1.767605 4.719021 2.408005 1.109452 19 O 5.503732 3.576860 6.023583 4.377455 2.682335 11 12 13 14 15 11 C 0.000000 12 H 2.748053 0.000000 13 H 4.686805 2.483125 0.000000 14 H 1.111156 2.448476 4.762111 0.000000 15 S 2.715155 5.044932 6.293877 3.590489 0.000000 16 O 1.428049 3.866971 5.648938 1.988182 1.708621 17 H 1.106983 3.409761 5.292418 1.803935 3.038248 18 H 3.942784 5.543319 5.894508 5.012440 2.412516 19 O 3.680205 5.526082 6.483430 4.383696 1.462774 16 17 18 19 16 O 0.000000 17 H 2.071915 0.000000 18 H 3.690955 4.074336 0.000000 19 O 2.562852 4.283171 2.826706 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823079 -1.012041 0.236430 2 6 0 1.585084 -1.479177 -0.209529 3 6 0 0.536656 -0.574784 -0.449127 4 6 0 0.740167 0.800417 -0.221708 5 6 0 1.983080 1.260057 0.232656 6 6 0 3.024971 0.356266 0.454022 7 1 0 -0.904289 -0.825242 -2.020074 8 1 0 3.633657 -1.716309 0.419118 9 1 0 1.432370 -2.545633 -0.364854 10 6 0 -0.785061 -1.044471 -0.943510 11 6 0 -0.400480 1.749516 -0.465460 12 1 0 2.138757 2.322675 0.415199 13 1 0 3.991786 0.715490 0.801396 14 1 0 -0.229503 2.757118 -0.029371 15 16 0 -2.169273 -0.264288 -0.031835 16 8 0 -1.591596 1.327002 0.199406 17 1 0 -0.611304 1.859167 -1.546636 18 1 0 -0.893228 -2.144074 -0.843219 19 8 0 -2.270261 -0.893164 1.284989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0090727 0.7551989 0.6246525 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4845846690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001939 -0.002172 -0.002429 Ang= -0.43 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) = -0.738122252657E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334104 0.000469278 0.000041851 2 6 0.000922524 0.001000661 -0.000161981 3 6 -0.000157466 -0.000642553 -0.000286033 4 6 0.000821670 0.000126521 0.000595166 5 6 0.000680304 -0.000639858 0.000207313 6 6 0.000434100 -0.000324812 0.000130037 7 1 0.000217037 0.000391905 0.000220950 8 1 -0.000043091 0.000038396 -0.000003211 9 1 0.000105462 0.000172658 0.000128699 10 6 -0.002295852 -0.000536883 -0.000593725 11 6 -0.003147364 -0.000070118 -0.002275938 12 1 0.000131767 -0.000117095 -0.000175972 13 1 -0.000016523 -0.000032338 -0.000107248 14 1 -0.000181379 -0.000452948 -0.000177012 15 16 0.000983551 0.003149476 -0.007324682 16 8 0.002043860 -0.003045055 0.004064886 17 1 0.000524758 -0.000003836 0.000015289 18 1 -0.000251407 0.000411359 0.000618559 19 8 -0.001106056 0.000105242 0.005083052 ------------------------------------------------------------------- Cartesian Forces: Max 0.007324682 RMS 0.001617520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004782322 RMS 0.000821941 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -8.92D-04 DEPred=-6.36D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 1.4270D+00 6.2769D-01 Trust test= 1.40D+00 RLast= 2.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00390 0.01269 0.01428 0.01651 0.01767 Eigenvalues --- 0.02077 0.02088 0.02114 0.02117 0.02118 Eigenvalues --- 0.02150 0.04476 0.05740 0.06556 0.07030 Eigenvalues --- 0.07270 0.09969 0.11288 0.11878 0.12168 Eigenvalues --- 0.15043 0.16000 0.16000 0.16000 0.16029 Eigenvalues --- 0.18651 0.22000 0.22245 0.22710 0.23520 Eigenvalues --- 0.23760 0.24635 0.31481 0.32303 0.32756 Eigenvalues --- 0.32902 0.33034 0.34830 0.34897 0.34950 Eigenvalues --- 0.34995 0.35151 0.36909 0.39167 0.41520 Eigenvalues --- 0.43176 0.44565 0.45834 0.46162 0.62070 Eigenvalues --- 0.90280 RFO step: Lambda=-1.27593257D-03 EMin= 3.90493738D-03 Quartic linear search produced a step of 0.93020. Iteration 1 RMS(Cart)= 0.05994187 RMS(Int)= 0.00377169 Iteration 2 RMS(Cart)= 0.00487618 RMS(Int)= 0.00123031 Iteration 3 RMS(Cart)= 0.00002524 RMS(Int)= 0.00123012 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63867 -0.00040 -0.00060 -0.00141 -0.00185 2.63683 R2 2.64587 -0.00073 0.00223 -0.00239 0.00017 2.64604 R3 2.05833 0.00001 0.00006 0.00007 0.00014 2.05847 R4 2.65541 -0.00165 0.00423 -0.00721 -0.00316 2.65225 R5 2.05692 -0.00017 0.00026 -0.00085 -0.00059 2.05633 R6 2.66198 -0.00111 0.01303 -0.00606 0.00744 2.66942 R7 2.81052 -0.00155 0.00941 -0.01074 -0.00106 2.80947 R8 2.64734 -0.00123 0.00351 -0.00509 -0.00174 2.64560 R9 2.84169 -0.00204 0.00758 -0.00980 -0.00171 2.83998 R10 2.63979 -0.00052 -0.00003 -0.00158 -0.00144 2.63836 R11 2.05860 -0.00014 0.00025 -0.00073 -0.00047 2.05813 R12 2.05663 0.00001 0.00008 0.00007 0.00015 2.05677 R13 2.08835 0.00028 -0.00102 0.00070 -0.00033 2.08803 R14 3.46180 0.00120 0.00493 0.00375 0.00829 3.47009 R15 2.09656 -0.00057 0.00507 -0.00280 0.00228 2.09884 R16 2.09978 -0.00037 0.00420 -0.00179 0.00240 2.10218 R17 2.69862 -0.00074 0.00585 -0.00078 0.00488 2.70351 R18 2.09189 0.00020 0.00208 0.00118 0.00326 2.09516 R19 3.22883 -0.00275 -0.00030 -0.01034 -0.01142 3.21741 R20 2.76424 -0.00478 -0.00915 -0.01063 -0.01978 2.74446 A1 2.09951 -0.00013 0.00190 -0.00056 0.00149 2.10100 A2 2.09100 0.00012 -0.00131 0.00090 -0.00049 2.09051 A3 2.09267 0.00001 -0.00056 -0.00036 -0.00100 2.09167 A4 2.09515 0.00004 -0.00123 -0.00121 -0.00282 2.09233 A5 2.09180 0.00012 -0.00051 0.00223 0.00188 2.09368 A6 2.09622 -0.00017 0.00183 -0.00104 0.00096 2.09718 A7 2.08634 0.00015 -0.00055 0.00283 0.00249 2.08883 A8 2.11354 -0.00017 0.00450 0.00454 0.01059 2.12413 A9 2.08330 0.00001 -0.00385 -0.00733 -0.01330 2.07000 A10 2.09537 0.00012 -0.00165 -0.00017 -0.00165 2.09373 A11 2.07192 0.00011 0.00088 0.00003 -0.00089 2.07103 A12 2.11586 -0.00023 0.00085 0.00021 0.00254 2.11840 A13 2.09538 -0.00001 -0.00093 -0.00044 -0.00172 2.09365 A14 2.09576 -0.00009 0.00100 -0.00082 0.00034 2.09610 A15 2.09205 0.00010 -0.00003 0.00125 0.00138 2.09343 A16 2.09452 -0.00018 0.00244 -0.00038 0.00221 2.09673 A17 2.09471 0.00004 -0.00092 -0.00035 -0.00136 2.09335 A18 2.09394 0.00014 -0.00145 0.00071 -0.00083 2.09311 A19 1.93591 0.00023 -0.00066 0.00736 0.00632 1.94223 A20 1.95151 -0.00006 -0.00244 -0.01681 -0.02176 1.92975 A21 1.94937 -0.00032 0.00878 -0.00283 0.00731 1.95668 A22 1.89526 -0.00013 -0.01448 0.00067 -0.01360 1.88166 A23 1.84851 -0.00001 -0.00215 0.00379 0.00147 1.84998 A24 1.87911 0.00031 0.01088 0.00905 0.02114 1.90025 A25 1.97360 -0.00003 0.00405 -0.00004 0.00510 1.97870 A26 1.95032 -0.00013 0.00497 0.01249 0.01377 1.96409 A27 1.94475 0.00024 -0.00327 -0.00319 -0.00604 1.93871 A28 1.78638 0.00024 0.00614 0.00033 0.00758 1.79396 A29 1.89948 0.00012 -0.00249 0.00211 -0.00058 1.89890 A30 1.90200 -0.00045 -0.00921 -0.01201 -0.02014 1.88185 A31 1.78086 -0.00106 -0.00402 -0.01305 -0.02381 1.75705 A32 1.89344 -0.00219 -0.01919 -0.01222 -0.02968 1.86376 A33 1.87749 0.00131 0.01571 0.03604 0.05243 1.92991 A34 2.08810 0.00134 0.01584 0.01912 0.02812 2.11623 D1 0.00598 0.00000 0.00436 0.00022 0.00466 0.01064 D2 -3.12875 0.00004 -0.00458 0.00420 -0.00033 -3.12909 D3 -3.13957 -0.00005 0.01012 -0.00391 0.00625 -3.13332 D4 0.00889 -0.00001 0.00118 0.00007 0.00126 0.01014 D5 0.00670 -0.00006 -0.00295 -0.00470 -0.00763 -0.00093 D6 -3.14132 -0.00010 0.00522 -0.00720 -0.00204 3.13982 D7 -3.13094 -0.00001 -0.00871 -0.00057 -0.00922 -3.14016 D8 0.00423 -0.00005 -0.00054 -0.00307 -0.00364 0.00060 D9 -0.01253 0.00010 -0.00106 0.00567 0.00446 -0.00807 D10 3.12571 0.00017 0.01111 0.02006 0.03129 -3.12619 D11 3.12219 0.00006 0.00788 0.00169 0.00946 3.13165 D12 -0.02276 0.00014 0.02005 0.01609 0.03630 0.01353 D13 0.00652 -0.00014 -0.00359 -0.00715 -0.01064 -0.00411 D14 -3.12657 -0.00009 -0.01118 -0.01601 -0.02677 3.12984 D15 -3.13177 -0.00021 -0.01563 -0.02132 -0.03669 3.11473 D16 0.01832 -0.00016 -0.02322 -0.03017 -0.05282 -0.03450 D17 -1.81046 -0.00028 -0.03460 -0.05203 -0.08690 -1.89736 D18 2.35436 -0.00023 -0.01379 -0.04642 -0.05919 2.29517 D19 0.24727 -0.00035 -0.03210 -0.04429 -0.07608 0.17118 D20 1.32778 -0.00020 -0.02242 -0.03764 -0.06032 1.26746 D21 -0.79058 -0.00015 -0.00160 -0.03203 -0.03261 -0.82319 D22 -2.89768 -0.00028 -0.01991 -0.02990 -0.04950 -2.94718 D23 0.00608 0.00008 0.00497 0.00275 0.00772 0.01380 D24 -3.13424 0.00016 -0.00363 0.00870 0.00512 -3.12913 D25 3.13895 0.00003 0.01276 0.01183 0.02429 -3.11995 D26 -0.00137 0.00011 0.00416 0.01778 0.02168 0.02031 D27 2.89549 -0.00014 0.01150 0.01197 0.02301 2.91849 D28 0.89092 -0.00034 -0.00195 0.00340 0.00082 0.89174 D29 -1.24154 0.00017 0.00875 0.01229 0.02141 -1.22013 D30 -0.23750 -0.00009 0.00384 0.00301 0.00665 -0.23085 D31 -2.24207 -0.00029 -0.00961 -0.00556 -0.01553 -2.25760 D32 1.90866 0.00022 0.00109 0.00333 0.00506 1.91371 D33 -0.01271 0.00002 -0.00170 0.00320 0.00139 -0.01132 D34 3.13530 0.00005 -0.00987 0.00570 -0.00420 3.13111 D35 3.12761 -0.00005 0.00688 -0.00274 0.00399 3.13160 D36 -0.00756 -0.00002 -0.00129 -0.00024 -0.00159 -0.00916 D37 0.66046 0.00044 0.04232 0.10788 0.14832 0.80877 D38 -1.31833 0.00028 0.03385 0.07809 0.11139 -1.20695 D39 -1.48123 0.00029 0.05500 0.10918 0.16330 -1.31793 D40 2.82316 0.00013 0.04654 0.07938 0.12637 2.94953 D41 2.80796 0.00021 0.05908 0.09977 0.15774 2.96569 D42 0.82916 0.00005 0.05061 0.06998 0.12081 0.94997 D43 -0.91446 0.00052 0.04915 0.09968 0.15019 -0.76427 D44 -3.03137 0.00048 0.03831 0.09330 0.13233 -2.89905 D45 1.24234 0.00041 0.04185 0.09559 0.13750 1.37984 D46 0.16092 -0.00065 -0.06235 -0.14007 -0.20194 -0.04102 D47 2.15153 -0.00306 -0.07951 -0.14593 -0.22694 1.92459 Item Value Threshold Converged? Maximum Force 0.004782 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.423668 0.001800 NO RMS Displacement 0.062181 0.001200 NO Predicted change in Energy=-9.485235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003922 -0.932319 -0.164556 2 6 0 -1.737253 -1.496131 -0.007504 3 6 0 -0.623627 -0.667243 0.198942 4 6 0 -0.792531 0.734716 0.236457 5 6 0 -2.065748 1.290451 0.063108 6 6 0 -3.169538 0.457650 -0.130152 7 1 0 1.103542 -1.129627 1.393391 8 1 0 -3.868181 -1.577601 -0.316962 9 1 0 -1.614692 -2.576647 -0.047048 10 6 0 0.746633 -1.223376 0.351895 11 6 0 0.413094 1.599884 0.474194 12 1 0 -2.196732 2.371527 0.080021 13 1 0 -4.160589 0.889875 -0.255088 14 1 0 0.231207 2.677278 0.265303 15 16 0 1.930322 -0.328936 -0.730152 16 8 0 1.495998 1.285110 -0.406117 17 1 0 0.780351 1.494792 1.515017 18 1 0 0.787400 -2.306767 0.110736 19 8 0 1.596884 -0.682300 -2.098783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395349 0.000000 3 C 2.422436 1.403509 0.000000 4 C 2.798226 2.434891 1.412595 0.000000 5 C 2.423366 2.806765 2.435308 1.399991 0.000000 6 C 1.400223 2.425642 2.802739 2.421019 1.396158 7 H 4.397429 3.188564 2.150261 2.899890 4.203668 8 H 1.089294 2.154822 3.409111 3.887507 3.408657 9 H 2.155826 1.088164 2.165305 3.423661 3.894873 10 C 3.797117 2.524530 1.486705 2.493286 3.783148 11 C 4.300703 3.800175 2.508070 1.502852 2.531679 12 H 3.409805 3.895838 3.423875 2.162268 1.089113 13 H 2.160201 3.409821 3.891125 3.407273 2.156401 14 H 4.866213 4.622402 3.452675 2.196001 2.690758 15 S 5.003072 3.916078 2.738672 3.078898 4.384090 16 O 5.022411 4.283468 2.944586 2.439918 3.592525 17 H 4.799224 4.195476 2.894409 2.164806 3.201574 18 H 4.042155 2.654239 2.164907 3.429666 4.591590 19 O 4.997114 4.018984 3.195377 3.629130 4.688325 6 7 8 9 10 6 C 0.000000 7 H 4.806229 0.000000 8 H 2.159918 5.276743 0.000000 9 H 3.410485 3.399636 2.479750 0.000000 10 C 4.288894 1.104937 4.676469 2.750701 0.000000 11 C 3.808567 2.961735 5.389959 4.671940 2.845523 12 H 2.157186 4.987467 4.306617 4.983908 4.654099 13 H 1.088398 5.874261 2.485512 4.306002 5.377275 14 H 4.080221 4.065228 5.937004 5.577512 3.935513 15 S 5.194928 2.415390 5.945799 4.252759 1.836292 16 O 4.746374 3.036973 6.080911 4.971769 2.725551 17 H 4.402711 2.647040 5.865543 4.975228 2.956759 18 H 4.832948 1.769409 4.731707 2.422349 1.110656 19 O 5.281455 3.555104 5.817507 4.255864 2.649813 11 12 13 14 15 11 C 0.000000 12 H 2.749908 0.000000 13 H 4.685567 2.482806 0.000000 14 H 1.112428 2.454119 4.770062 0.000000 15 S 2.733638 4.998144 6.229798 3.593779 0.000000 16 O 1.430633 3.879804 5.672389 1.997156 1.702580 17 H 1.108709 3.419195 5.283189 1.805995 3.112748 18 H 3.941336 5.549092 5.902114 5.017365 2.434169 19 O 3.637298 5.335219 6.246554 4.329058 1.452308 16 17 18 19 16 O 0.000000 17 H 2.060795 0.000000 18 H 3.697409 4.052642 0.000000 19 O 2.597306 4.297209 2.859393 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.803955 -0.989853 0.203736 2 6 0 1.580453 -1.457594 -0.277161 3 6 0 0.525279 -0.558407 -0.496042 4 6 0 0.707213 0.814552 -0.218000 5 6 0 1.934269 1.270860 0.278076 6 6 0 2.982031 0.370884 0.481779 7 1 0 -0.970106 -0.700661 -2.034615 8 1 0 3.624201 -1.688093 0.365664 9 1 0 1.445879 -2.518198 -0.479913 10 6 0 -0.800890 -1.015120 -0.988973 11 6 0 -0.432857 1.759342 -0.475249 12 1 0 2.073193 2.327146 0.504191 13 1 0 3.938892 0.727719 0.858206 14 1 0 -0.283208 2.764851 -0.023527 15 16 0 -2.149306 -0.305877 0.036071 16 8 0 -1.654689 1.320789 0.126008 17 1 0 -0.613668 1.879433 -1.562503 18 1 0 -0.890100 -2.122177 -0.984043 19 8 0 -2.061925 -0.938784 1.340292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9669673 0.7741888 0.6413143 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3479223780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.006725 -0.006237 -0.007557 Ang= -1.36 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) = -0.750975276243E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001107014 0.001013763 0.000032511 2 6 0.001823596 0.000583963 0.000483435 3 6 0.001364812 0.002627913 -0.001543175 4 6 0.001341960 -0.002002967 0.000967613 5 6 0.001407804 -0.000258780 0.000580602 6 6 -0.000777722 -0.000982446 0.000185892 7 1 -0.000482293 -0.000388079 0.000840015 8 1 -0.000082518 0.000044665 -0.000186120 9 1 0.000175147 0.000037719 -0.000145926 10 6 -0.000984951 -0.001740115 0.002419252 11 6 -0.002679552 -0.000009911 -0.002213412 12 1 0.000057204 0.000023830 -0.000186022 13 1 -0.000039986 -0.000027571 -0.000281752 14 1 0.000005146 -0.001726628 -0.000479282 15 16 -0.001438915 0.004587612 0.001654949 16 8 0.002196395 -0.003990525 0.002396265 17 1 0.000257457 0.000224982 -0.000201116 18 1 -0.000018591 0.002407529 0.000069985 19 8 -0.001017977 -0.000424955 -0.004393712 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587612 RMS 0.001529348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004477678 RMS 0.000966027 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.29D-03 DEPred=-9.49D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-01 DXNew= 1.4270D+00 1.6698D+00 Trust test= 1.36D+00 RLast= 5.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00197 0.01258 0.01439 0.01658 0.01703 Eigenvalues --- 0.02079 0.02088 0.02113 0.02117 0.02118 Eigenvalues --- 0.02152 0.04425 0.05988 0.06521 0.07080 Eigenvalues --- 0.07330 0.09790 0.11566 0.11976 0.12192 Eigenvalues --- 0.15549 0.16000 0.16000 0.16003 0.16034 Eigenvalues --- 0.19186 0.22000 0.22429 0.22729 0.23426 Eigenvalues --- 0.24051 0.24645 0.31396 0.32300 0.32798 Eigenvalues --- 0.32897 0.33348 0.34842 0.34897 0.34953 Eigenvalues --- 0.34995 0.35147 0.36592 0.39378 0.41557 Eigenvalues --- 0.43253 0.44988 0.45838 0.46688 0.61386 Eigenvalues --- 0.99094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.97015802D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.89994 -0.89994 Iteration 1 RMS(Cart)= 0.07508329 RMS(Int)= 0.02373977 Iteration 2 RMS(Cart)= 0.02602322 RMS(Int)= 0.00418998 Iteration 3 RMS(Cart)= 0.00068968 RMS(Int)= 0.00413423 Iteration 4 RMS(Cart)= 0.00000242 RMS(Int)= 0.00413423 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00413423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63683 0.00107 -0.00166 0.00438 0.00322 2.64005 R2 2.64604 -0.00109 0.00016 -0.00077 0.00044 2.64648 R3 2.05847 0.00007 0.00012 0.00041 0.00053 2.05900 R4 2.65225 -0.00102 -0.00284 0.00100 -0.00241 2.64984 R5 2.05633 -0.00001 -0.00053 0.00041 -0.00012 2.05621 R6 2.66942 -0.00342 0.00670 -0.00040 0.00757 2.67699 R7 2.80947 -0.00177 -0.00095 -0.00096 -0.00155 2.80792 R8 2.64560 -0.00067 -0.00156 0.00174 -0.00031 2.64529 R9 2.83998 -0.00273 -0.00154 -0.00193 -0.00165 2.83832 R10 2.63836 0.00062 -0.00129 0.00354 0.00282 2.64118 R11 2.05813 0.00001 -0.00043 0.00050 0.00007 2.05820 R12 2.05677 0.00006 0.00013 0.00038 0.00051 2.05729 R13 2.08803 0.00060 -0.00029 0.00176 0.00147 2.08950 R14 3.47009 0.00092 0.00746 0.00720 0.01327 3.48336 R15 2.09884 -0.00236 0.00205 -0.00745 -0.00540 2.09344 R16 2.10218 -0.00158 0.00216 -0.00424 -0.00208 2.10011 R17 2.70351 -0.00095 0.00440 0.00343 0.00760 2.71110 R18 2.09516 -0.00012 0.00293 0.00121 0.00414 2.09930 R19 3.21741 -0.00433 -0.01027 -0.01836 -0.03083 3.18658 R20 2.74446 0.00448 -0.01780 0.00158 -0.01622 2.72824 A1 2.10100 -0.00053 0.00134 -0.00086 0.00089 2.10190 A2 2.09051 0.00036 -0.00044 0.00102 0.00037 2.09088 A3 2.09167 0.00017 -0.00090 -0.00017 -0.00128 2.09039 A4 2.09233 0.00042 -0.00254 0.00119 -0.00258 2.08974 A5 2.09368 -0.00005 0.00169 -0.00032 0.00199 2.09567 A6 2.09718 -0.00037 0.00086 -0.00088 0.00059 2.09777 A7 2.08883 0.00000 0.00224 -0.00009 0.00301 2.09184 A8 2.12413 -0.00085 0.00953 0.00320 0.01810 2.14222 A9 2.07000 0.00086 -0.01197 -0.00330 -0.02230 2.04770 A10 2.09373 0.00053 -0.00148 -0.00087 -0.00200 2.09173 A11 2.07103 -0.00025 -0.00080 0.00163 -0.00414 2.06689 A12 2.11840 -0.00028 0.00229 -0.00074 0.00601 2.12442 A13 2.09365 0.00028 -0.00155 0.00170 -0.00091 2.09274 A14 2.09610 -0.00017 0.00031 -0.00042 0.00041 2.09652 A15 2.09343 -0.00011 0.00124 -0.00128 0.00050 2.09392 A16 2.09673 -0.00071 0.00199 -0.00109 0.00139 2.09811 A17 2.09335 0.00028 -0.00122 0.00013 -0.00135 2.09200 A18 2.09311 0.00042 -0.00075 0.00095 -0.00005 2.09306 A19 1.94223 0.00034 0.00569 0.00892 0.01365 1.95588 A20 1.92975 -0.00142 -0.01958 -0.02981 -0.05690 1.87284 A21 1.95668 0.00006 0.00658 0.00424 0.01529 1.97198 A22 1.88166 0.00126 -0.01224 0.01497 0.00285 1.88451 A23 1.84998 -0.00013 0.00132 0.00308 0.00337 1.85335 A24 1.90025 0.00000 0.01903 0.00046 0.02382 1.92407 A25 1.97870 -0.00007 0.00459 -0.00122 0.00632 1.98501 A26 1.96409 0.00013 0.01239 0.01552 0.01592 1.98001 A27 1.93871 0.00005 -0.00543 -0.00235 -0.00562 1.93309 A28 1.79396 -0.00025 0.00682 -0.00048 0.01069 1.80465 A29 1.89890 0.00027 -0.00053 0.00097 -0.00031 1.89859 A30 1.88185 -0.00015 -0.01813 -0.01315 -0.02829 1.85356 A31 1.75705 -0.00042 -0.02143 -0.01397 -0.05772 1.69933 A32 1.86376 0.00140 -0.02671 0.00730 -0.01426 1.84951 A33 1.92991 -0.00027 0.04718 0.01961 0.06889 1.99880 A34 2.11623 0.00053 0.02531 0.01709 0.01824 2.13447 D1 0.01064 -0.00005 0.00419 0.00046 0.00503 0.01567 D2 -3.12909 0.00004 -0.00030 0.00580 0.00569 -3.12340 D3 -3.13332 -0.00015 0.00562 -0.00541 0.00042 -3.13290 D4 0.01014 -0.00007 0.00113 -0.00008 0.00108 0.01122 D5 -0.00093 0.00006 -0.00686 -0.00182 -0.00856 -0.00949 D6 3.13982 -0.00017 -0.00184 -0.00956 -0.01164 3.12819 D7 -3.14016 0.00016 -0.00830 0.00405 -0.00396 3.13907 D8 0.00060 -0.00007 -0.00327 -0.00369 -0.00703 -0.00643 D9 -0.00807 -0.00004 0.00401 0.00332 0.00668 -0.00139 D10 -3.12619 -0.00013 0.02816 0.01333 0.04199 -3.08420 D11 3.13165 -0.00012 0.00851 -0.00203 0.00602 3.13767 D12 0.01353 -0.00021 0.03266 0.00799 0.04133 0.05487 D13 -0.00411 0.00010 -0.00957 -0.00577 -0.01495 -0.01906 D14 3.12984 0.00033 -0.02409 -0.00320 -0.02539 3.10445 D15 3.11473 0.00017 -0.03301 -0.01539 -0.04785 3.06688 D16 -0.03450 0.00040 -0.04754 -0.01283 -0.05830 -0.09280 D17 -1.89736 0.00038 -0.07821 -0.03759 -0.11653 -2.01389 D18 2.29517 -0.00048 -0.05327 -0.04247 -0.09170 2.20347 D19 0.17118 0.00048 -0.06847 -0.02486 -0.09216 0.07903 D20 1.26746 0.00030 -0.05428 -0.02772 -0.08237 1.18509 D21 -0.82319 -0.00056 -0.02935 -0.03260 -0.05754 -0.88074 D22 -2.94718 0.00040 -0.04455 -0.01499 -0.05800 -3.00518 D23 0.01380 -0.00009 0.00695 0.00444 0.01148 0.02528 D24 -3.12913 0.00017 0.00460 0.00926 0.01415 -3.11498 D25 -3.11995 -0.00032 0.02186 0.00180 0.02232 -3.09762 D26 0.02031 -0.00007 0.01951 0.00662 0.02499 0.04531 D27 2.91849 -0.00032 0.02070 -0.02030 -0.00196 2.91653 D28 0.89174 -0.00005 0.00074 -0.02950 -0.03144 0.86031 D29 -1.22013 0.00002 0.01927 -0.02172 -0.00201 -1.22215 D30 -0.23085 -0.00009 0.00599 -0.01770 -0.01265 -0.24350 D31 -2.25760 0.00019 -0.01398 -0.02690 -0.04213 -2.29972 D32 1.91371 0.00025 0.00455 -0.01912 -0.01270 1.90101 D33 -0.01132 0.00002 0.00125 -0.00065 0.00018 -0.01114 D34 3.13111 0.00025 -0.00378 0.00709 0.00326 3.13437 D35 3.13160 -0.00024 0.00359 -0.00546 -0.00248 3.12912 D36 -0.00916 -0.00001 -0.00143 0.00228 0.00059 -0.00856 D37 0.80877 0.00076 0.13348 0.11105 0.23793 1.04671 D38 -1.20695 0.00075 0.10024 0.09279 0.19097 -1.01598 D39 -1.31793 0.00041 0.14696 0.10870 0.25316 -1.06477 D40 2.94953 0.00039 0.11373 0.09044 0.20619 -3.12746 D41 2.96569 -0.00010 0.14196 0.09703 0.23517 -3.08232 D42 0.94997 -0.00011 0.10872 0.07877 0.18821 1.13818 D43 -0.76427 0.00088 0.13516 0.13736 0.27464 -0.48963 D44 -2.89905 0.00105 0.11909 0.13090 0.25112 -2.64793 D45 1.37984 0.00093 0.12374 0.13528 0.25793 1.63777 D46 -0.04102 -0.00153 -0.18173 -0.16456 -0.34221 -0.38323 D47 1.92459 -0.00025 -0.20423 -0.15605 -0.36461 1.55999 Item Value Threshold Converged? Maximum Force 0.004478 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.680171 0.001800 NO RMS Displacement 0.097153 0.001200 NO Predicted change in Energy=-7.482577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984406 -0.940225 -0.185098 2 6 0 -1.723898 -1.510377 0.009339 3 6 0 -0.612320 -0.683320 0.225271 4 6 0 -0.773364 0.723983 0.243315 5 6 0 -2.037429 1.283441 0.022724 6 6 0 -3.141199 0.451426 -0.184320 7 1 0 1.182611 -1.026405 1.376490 8 1 0 -3.850218 -1.582113 -0.344869 9 1 0 -1.605911 -2.591903 -0.009254 10 6 0 0.768244 -1.213751 0.368616 11 6 0 0.429750 1.577704 0.525471 12 1 0 -2.161794 2.365406 0.010960 13 1 0 -4.125612 0.886112 -0.349192 14 1 0 0.276200 2.655223 0.300913 15 16 0 1.825533 -0.328570 -0.854660 16 8 0 1.573649 1.232363 -0.268545 17 1 0 0.745729 1.474763 1.585499 18 1 0 0.830101 -2.308060 0.207747 19 8 0 1.236952 -0.585362 -2.147708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397054 0.000000 3 C 2.420991 1.402233 0.000000 4 C 2.800328 2.439391 1.416603 0.000000 5 C 2.425829 2.811387 2.437234 1.399826 0.000000 6 C 1.400457 2.427945 2.801900 2.421529 1.397650 7 H 4.450845 3.248250 2.159812 2.858983 4.187687 8 H 1.089577 2.156814 3.408354 3.889868 3.410679 9 H 2.158521 1.088102 2.164466 3.428123 3.899426 10 C 3.803130 2.535318 1.485887 2.479329 3.771923 11 C 4.301318 3.800110 2.507640 1.501977 2.535018 12 H 3.412085 3.900442 3.426591 2.162405 1.089153 13 H 2.159811 3.411735 3.890546 3.408066 2.157939 14 H 4.878013 4.630079 3.455583 2.198770 2.704081 15 S 4.894686 3.839483 2.689837 3.011260 4.276781 16 O 5.050047 4.298100 2.948246 2.455386 3.623166 17 H 4.783419 4.182631 2.889955 2.161660 3.197630 18 H 4.071335 2.683017 2.172710 3.430110 4.599548 19 O 4.668794 3.778246 3.010055 3.387144 4.350261 6 7 8 9 10 6 C 0.000000 7 H 4.828607 0.000000 8 H 2.159576 5.348015 0.000000 9 H 3.413153 3.485244 2.483794 0.000000 10 C 4.285125 1.105716 4.687744 2.771046 0.000000 11 C 3.811034 2.841200 5.390739 4.670703 2.816275 12 H 2.158862 4.955209 4.308166 4.988419 4.639332 13 H 1.088670 5.900248 2.483545 4.308253 5.373499 14 H 4.095216 3.941171 5.949738 5.583088 3.900724 15 S 5.072098 2.424532 5.834845 4.196689 1.843316 16 O 4.779828 2.821539 6.111092 4.980145 2.652947 17 H 4.391775 2.547625 5.847525 4.960970 2.951173 18 H 4.851774 1.769990 4.768414 2.462074 1.107799 19 O 4.908975 3.552104 5.488447 4.084246 2.635612 11 12 13 14 15 11 C 0.000000 12 H 2.757045 0.000000 13 H 4.689846 2.484874 0.000000 14 H 1.111328 2.472222 4.788354 0.000000 15 S 2.736212 4.889333 6.094840 3.555109 0.000000 16 O 1.434653 3.913495 5.710339 2.008030 1.686265 17 H 1.110900 3.424341 5.274419 1.806683 3.220616 18 H 3.919234 5.552607 5.922163 4.994964 2.457230 19 O 3.532183 4.991829 5.844398 4.173748 1.443725 16 17 18 19 16 O 0.000000 17 H 2.044918 0.000000 18 H 3.648879 4.026794 0.000000 19 O 2.636047 4.292115 2.946420 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777502 -0.934175 0.149811 2 6 0 1.575377 -1.411698 -0.378039 3 6 0 0.500743 -0.531150 -0.567919 4 6 0 0.639454 0.835613 -0.222259 5 6 0 1.840980 1.296429 0.328646 6 6 0 2.909449 0.413372 0.507561 7 1 0 -1.075568 -0.547341 -2.044324 8 1 0 3.615878 -1.615785 0.290204 9 1 0 1.473700 -2.463332 -0.638218 10 6 0 -0.828819 -0.979487 -1.056917 11 6 0 -0.515060 1.760000 -0.484060 12 1 0 1.943969 2.341094 0.619027 13 1 0 3.846308 0.772919 0.929727 14 1 0 -0.418058 2.748878 0.013696 15 16 0 -2.086533 -0.387270 0.153557 16 8 0 -1.767718 1.262085 0.007015 17 1 0 -0.651459 1.920469 -1.574814 18 1 0 -0.898219 -2.078805 -1.174825 19 8 0 -1.713505 -0.958985 1.425694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9229237 0.8068071 0.6742254 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 345.1159075698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 -0.006356 -0.012197 -0.015795 Ang= -2.40 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) = -0.757617413142E-01 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425289 0.001433574 0.000072931 2 6 0.001669757 0.001237759 0.000950208 3 6 0.000748906 0.004660263 -0.001142499 4 6 0.000251142 -0.003099450 0.001190086 5 6 0.001770906 -0.000900262 0.000856245 6 6 -0.000107165 -0.001336055 0.000110576 7 1 -0.000862988 -0.000789848 0.000213536 8 1 0.000192075 0.000060925 -0.000129525 9 1 0.000120947 0.000192312 -0.000246469 10 6 -0.000439414 -0.004207953 0.001939623 11 6 -0.002665526 0.001261771 -0.000978815 12 1 -0.000024687 -0.000122908 0.000034431 13 1 0.000202396 -0.000009834 -0.000102033 14 1 -0.000334495 -0.001965140 -0.000746830 15 16 0.003093721 0.002702991 0.012083009 16 8 0.001086797 -0.002129773 -0.001414427 17 1 -0.000075285 0.000462145 -0.000452856 18 1 -0.000279594 0.002665224 -0.000390959 19 8 -0.003922205 -0.000115740 -0.011846232 ------------------------------------------------------------------- Cartesian Forces: Max 0.012083009 RMS 0.002715153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012229475 RMS 0.001577776 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.64D-04 DEPred=-7.48D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 9.06D-01 DXNew= 2.4000D+00 2.7183D+00 Trust test= 8.88D-01 RLast= 9.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.01279 0.01472 0.01662 0.01718 Eigenvalues --- 0.02078 0.02089 0.02114 0.02117 0.02118 Eigenvalues --- 0.02151 0.04530 0.06037 0.06533 0.07134 Eigenvalues --- 0.07693 0.09301 0.10944 0.12147 0.12316 Eigenvalues --- 0.15203 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19433 0.21999 0.22434 0.22679 0.23256 Eigenvalues --- 0.23825 0.24617 0.31257 0.32331 0.32789 Eigenvalues --- 0.32894 0.33218 0.34853 0.34898 0.34967 Eigenvalues --- 0.34996 0.35226 0.36362 0.39480 0.41570 Eigenvalues --- 0.43212 0.44939 0.45841 0.46595 0.60041 Eigenvalues --- 1.00112 RFO step: Lambda=-6.08831492D-04 EMin= 2.75293377D-03 Quartic linear search produced a step of -0.24761. Iteration 1 RMS(Cart)= 0.02582545 RMS(Int)= 0.00079266 Iteration 2 RMS(Cart)= 0.00042636 RMS(Int)= 0.00071360 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00071360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64005 -0.00011 -0.00080 0.00000 -0.00088 2.63917 R2 2.64648 -0.00203 -0.00011 -0.00320 -0.00347 2.64301 R3 2.05900 -0.00017 -0.00013 -0.00028 -0.00041 2.05859 R4 2.64984 -0.00196 0.00060 -0.00259 -0.00191 2.64793 R5 2.05621 -0.00017 0.00003 -0.00033 -0.00030 2.05591 R6 2.67699 -0.00404 -0.00188 -0.00195 -0.00411 2.67288 R7 2.80792 -0.00140 0.00038 -0.00140 -0.00112 2.80680 R8 2.64529 -0.00183 0.00008 -0.00214 -0.00199 2.64330 R9 2.83832 -0.00259 0.00041 -0.00366 -0.00358 2.83474 R10 2.64118 -0.00038 -0.00070 -0.00035 -0.00113 2.64004 R11 2.05820 -0.00012 -0.00002 -0.00019 -0.00020 2.05800 R12 2.05729 -0.00017 -0.00013 -0.00028 -0.00041 2.05688 R13 2.08950 -0.00026 -0.00036 -0.00043 -0.00079 2.08871 R14 3.48336 0.00096 -0.00329 0.00609 0.00301 3.48638 R15 2.09344 -0.00259 0.00134 -0.00584 -0.00450 2.08894 R16 2.10011 -0.00171 0.00051 -0.00351 -0.00299 2.09711 R17 2.71110 0.00068 -0.00188 0.00310 0.00133 2.71243 R18 2.09930 -0.00050 -0.00103 -0.00017 -0.00120 2.09810 R19 3.18658 -0.00215 0.00763 -0.01017 -0.00209 3.18449 R20 2.72824 0.01223 0.00402 0.00640 0.01042 2.73866 A1 2.10190 -0.00052 -0.00022 -0.00116 -0.00146 2.10044 A2 2.09088 0.00021 -0.00009 0.00036 0.00031 2.09118 A3 2.09039 0.00032 0.00032 0.00079 0.00114 2.09153 A4 2.08974 0.00052 0.00064 0.00255 0.00336 2.09311 A5 2.09567 -0.00016 -0.00049 -0.00095 -0.00154 2.09413 A6 2.09777 -0.00036 -0.00015 -0.00160 -0.00184 2.09594 A7 2.09184 -0.00013 -0.00075 -0.00145 -0.00230 2.08953 A8 2.14222 -0.00167 -0.00448 -0.00656 -0.01183 2.13040 A9 2.04770 0.00180 0.00552 0.00786 0.01441 2.06211 A10 2.09173 0.00051 0.00049 -0.00080 -0.00036 2.09137 A11 2.06689 0.00061 0.00102 0.00857 0.01026 2.07715 A12 2.12442 -0.00111 -0.00149 -0.00760 -0.00977 2.11465 A13 2.09274 0.00033 0.00023 0.00235 0.00273 2.09548 A14 2.09652 -0.00013 -0.00010 -0.00091 -0.00110 2.09542 A15 2.09392 -0.00020 -0.00012 -0.00144 -0.00164 2.09228 A16 2.09811 -0.00070 -0.00034 -0.00150 -0.00193 2.09619 A17 2.09200 0.00041 0.00033 0.00100 0.00138 2.09337 A18 2.09306 0.00028 0.00001 0.00048 0.00053 2.09360 A19 1.95588 -0.00026 -0.00338 -0.00035 -0.00361 1.95227 A20 1.87284 -0.00152 0.01409 -0.00902 0.00632 1.87916 A21 1.97198 0.00055 -0.00379 0.00214 -0.00238 1.96959 A22 1.88451 0.00098 -0.00071 0.00526 0.00455 1.88906 A23 1.85335 -0.00013 -0.00083 0.00018 -0.00045 1.85290 A24 1.92407 0.00046 -0.00590 0.00226 -0.00436 1.91970 A25 1.98501 -0.00036 -0.00156 -0.00467 -0.00669 1.97833 A26 1.98001 0.00008 -0.00394 0.00857 0.00668 1.98669 A27 1.93309 -0.00008 0.00139 0.00002 0.00099 1.93408 A28 1.80465 0.00026 -0.00265 0.00137 -0.00206 1.80259 A29 1.89859 0.00038 0.00008 0.00134 0.00154 1.90013 A30 1.85356 -0.00024 0.00700 -0.00686 -0.00034 1.85323 A31 1.69933 0.00074 0.01429 -0.00358 0.01465 1.71398 A32 1.84951 0.00294 0.00353 0.00618 0.00875 1.85825 A33 1.99880 -0.00233 -0.01706 -0.00379 -0.02128 1.97752 A34 2.13447 -0.00050 -0.00452 0.00714 0.00691 2.14138 D1 0.01567 -0.00002 -0.00125 -0.00014 -0.00145 0.01421 D2 -3.12340 0.00002 -0.00141 0.00242 0.00098 -3.12242 D3 -3.13290 -0.00008 -0.00010 -0.00246 -0.00261 -3.13551 D4 0.01122 -0.00004 -0.00027 0.00009 -0.00018 0.01104 D5 -0.00949 0.00014 0.00212 0.00080 0.00289 -0.00660 D6 3.12819 -0.00007 0.00288 -0.00373 -0.00081 3.12738 D7 3.13907 0.00020 0.00098 0.00313 0.00405 -3.14006 D8 -0.00643 -0.00002 0.00174 -0.00140 0.00035 -0.00608 D9 -0.00139 -0.00018 -0.00165 0.00007 -0.00148 -0.00287 D10 -3.08420 -0.00024 -0.01040 0.00264 -0.00782 -3.09202 D11 3.13767 -0.00022 -0.00149 -0.00249 -0.00391 3.13376 D12 0.05487 -0.00028 -0.01023 0.00008 -0.01026 0.04461 D13 -0.01906 0.00026 0.00370 -0.00063 0.00302 -0.01605 D14 3.10445 0.00071 0.00629 0.00909 0.01512 3.11957 D15 3.06688 0.00021 0.01185 -0.00353 0.00827 3.07515 D16 -0.09280 0.00066 0.01444 0.00619 0.02038 -0.07242 D17 -2.01389 0.00066 0.02885 0.00332 0.03230 -1.98159 D18 2.20347 0.00057 0.02271 0.00277 0.02483 2.22830 D19 0.07903 0.00070 0.02282 0.00482 0.02744 0.10647 D20 1.18509 0.00065 0.02040 0.00612 0.02656 1.21165 D21 -0.88074 0.00056 0.01425 0.00556 0.01909 -0.86165 D22 -3.00518 0.00070 0.01436 0.00762 0.02170 -2.98348 D23 0.02528 -0.00014 -0.00284 0.00130 -0.00157 0.02371 D24 -3.11498 0.00007 -0.00350 0.00418 0.00061 -3.11437 D25 -3.09762 -0.00062 -0.00553 -0.00892 -0.01416 -3.11178 D26 0.04531 -0.00041 -0.00619 -0.00603 -0.01198 0.03333 D27 2.91653 -0.00067 0.00049 -0.04253 -0.04161 2.87493 D28 0.86031 -0.00081 0.00778 -0.04717 -0.03890 0.82141 D29 -1.22215 -0.00050 0.00050 -0.04419 -0.04373 -1.26588 D30 -0.24350 -0.00020 0.00313 -0.03255 -0.02922 -0.27272 D31 -2.29972 -0.00034 0.01043 -0.03719 -0.02652 -2.32624 D32 1.90101 -0.00002 0.00315 -0.03421 -0.03135 1.86966 D33 -0.01114 -0.00004 -0.00005 -0.00137 -0.00133 -0.01247 D34 3.13437 0.00018 -0.00081 0.00316 0.00237 3.13673 D35 3.12912 -0.00025 0.00061 -0.00424 -0.00351 3.12561 D36 -0.00856 -0.00003 -0.00015 0.00029 0.00019 -0.00837 D37 1.04671 -0.00115 -0.05891 0.01762 -0.04025 1.00646 D38 -1.01598 0.00019 -0.04729 0.02128 -0.02569 -1.04167 D39 -1.06477 -0.00053 -0.06268 0.02020 -0.04212 -1.10689 D40 -3.12746 0.00081 -0.05106 0.02386 -0.02756 3.12817 D41 -3.08232 -0.00118 -0.05823 0.01581 -0.04180 -3.12412 D42 1.13818 0.00017 -0.04660 0.01947 -0.02724 1.11094 D43 -0.48963 0.00118 -0.06800 0.08104 0.01285 -0.47679 D44 -2.64793 0.00140 -0.06218 0.08095 0.01866 -2.62926 D45 1.63777 0.00096 -0.06387 0.08157 0.01796 1.65574 D46 -0.38323 -0.00053 0.08474 -0.06517 0.01897 -0.36426 D47 1.55999 0.00250 0.09028 -0.06123 0.02986 1.58984 Item Value Threshold Converged? Maximum Force 0.012229 0.000450 NO RMS Force 0.001578 0.000300 NO Maximum Displacement 0.121087 0.001800 NO RMS Displacement 0.025852 0.001200 NO Predicted change in Energy=-3.972301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985774 -0.938102 -0.178716 2 6 0 -1.723464 -1.505856 0.007524 3 6 0 -0.611150 -0.681509 0.223485 4 6 0 -0.773674 0.723334 0.248064 5 6 0 -2.039064 1.281090 0.037668 6 6 0 -3.144162 0.451477 -0.167880 7 1 0 1.162798 -1.077478 1.383858 8 1 0 -3.850224 -1.580874 -0.340802 9 1 0 -1.604087 -2.586882 -0.019816 10 6 0 0.761564 -1.230702 0.365420 11 6 0 0.422835 1.589686 0.508923 12 1 0 -2.164020 2.362918 0.030528 13 1 0 -4.128800 0.887284 -0.326912 14 1 0 0.259706 2.655559 0.246557 15 16 0 1.849292 -0.333818 -0.824596 16 8 0 1.577351 1.232456 -0.265493 17 1 0 0.732125 1.525167 1.573285 18 1 0 0.810337 -2.318663 0.175917 19 8 0 1.301029 -0.574752 -2.144313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396588 0.000000 3 C 2.422074 1.401224 0.000000 4 C 2.799268 2.435005 1.414427 0.000000 5 C 2.422374 2.804920 2.434186 1.398774 0.000000 6 C 1.398619 2.424934 2.802316 2.422010 1.397050 7 H 4.435281 3.226191 2.156421 2.877999 4.198451 8 H 1.089358 2.156402 3.408647 3.888611 3.407987 9 H 2.157031 1.087941 2.162306 3.423285 3.892777 10 C 3.797925 2.525700 1.485295 2.487767 3.776246 11 C 4.298973 3.800049 2.511757 1.500081 2.525521 12 H 3.408196 3.893845 3.423036 2.160699 1.089045 13 H 2.158820 3.409487 3.890746 3.407983 2.157544 14 H 4.860905 4.616002 3.448905 2.191202 2.686474 15 S 4.915301 3.851063 2.696876 3.024586 4.297760 16 O 5.053808 4.297473 2.948203 2.459729 3.629426 17 H 4.791657 4.203406 2.914750 2.160226 3.177606 18 H 4.054895 2.666301 2.168677 3.430458 4.593084 19 O 4.729934 3.826867 3.045372 3.422409 4.400160 6 7 8 9 10 6 C 0.000000 7 H 4.826542 0.000000 8 H 2.158443 5.325247 0.000000 9 H 3.409602 3.450255 2.481978 0.000000 10 C 4.285887 1.105297 4.678670 2.753895 0.000000 11 C 3.804871 2.902899 5.388275 4.672440 2.844278 12 H 2.157232 4.973485 4.305190 4.981625 4.645998 13 H 1.088452 5.898138 2.483867 4.305614 5.374090 14 H 4.076279 4.005571 5.931600 5.570267 3.920334 15 S 5.097308 2.429316 5.854373 4.201166 1.844911 16 O 4.786664 2.868451 6.113843 4.976872 2.670339 17 H 4.382929 2.644830 5.857400 4.990472 3.009089 18 H 4.840448 1.767453 4.746806 2.437150 1.105418 19 O 4.971836 3.566487 5.549805 4.123330 2.649538 11 12 13 14 15 11 C 0.000000 12 H 2.742001 0.000000 13 H 4.680744 2.483066 0.000000 14 H 1.109745 2.450868 4.765988 0.000000 15 S 2.740971 4.910224 6.121794 3.551131 0.000000 16 O 1.435354 3.919622 5.716911 2.005893 1.685160 17 H 1.110265 3.386677 5.257968 1.805872 3.233221 18 H 3.941603 5.548436 5.909822 5.005104 2.453582 19 O 3.534922 5.036507 5.909614 4.151568 1.449238 16 17 18 19 16 O 0.000000 17 H 2.044796 0.000000 18 H 3.659727 4.090694 0.000000 19 O 2.621511 4.307417 2.943717 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783457 -0.941260 0.163131 2 6 0 1.576873 -1.418580 -0.353375 3 6 0 0.504976 -0.538436 -0.552902 4 6 0 0.650998 0.829926 -0.225999 5 6 0 1.856753 1.291897 0.311877 6 6 0 2.923326 0.409204 0.499019 7 1 0 -1.047203 -0.611983 -2.048054 8 1 0 3.617475 -1.626018 0.312192 9 1 0 1.468720 -2.473613 -0.595911 10 6 0 -0.818053 -1.005032 -1.040739 11 6 0 -0.497044 1.763401 -0.472714 12 1 0 1.964692 2.339656 0.588585 13 1 0 3.862311 0.771503 0.913478 14 1 0 -0.393485 2.736097 0.051377 15 16 0 -2.099293 -0.377537 0.129035 16 8 0 -1.759029 1.267734 -0.001599 17 1 0 -0.625088 1.952770 -1.559192 18 1 0 -0.883324 -2.105830 -1.117756 19 8 0 -1.773862 -0.928823 1.429216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9309346 0.8002681 0.6680861 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7751590603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004297 0.002599 0.002547 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763431222346E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000721741 0.000097616 -0.000009029 2 6 0.000614949 -0.000147905 0.000628125 3 6 0.001038388 0.003448132 -0.000945989 4 6 0.001262984 -0.002969717 0.000036619 5 6 0.000534754 0.000266965 0.000618507 6 6 -0.000657014 -0.000223982 -0.000062217 7 1 -0.000401630 -0.000320298 0.000092869 8 1 0.000045810 -0.000072806 -0.000090957 9 1 0.000018600 -0.000130259 -0.000163398 10 6 0.000285133 -0.000985877 0.001057662 11 6 -0.001024331 0.000426530 -0.000741402 12 1 -0.000118507 0.000131658 0.000074490 13 1 0.000020265 0.000083510 -0.000023917 14 1 -0.000096872 -0.000773991 -0.000687424 15 16 0.000620645 0.001995182 0.007587608 16 8 0.000549993 -0.002206704 0.000154000 17 1 0.000245916 0.000208797 -0.000268928 18 1 0.000003475 0.001312919 -0.000492376 19 8 -0.002220816 -0.000139771 -0.006764241 ------------------------------------------------------------------- Cartesian Forces: Max 0.007587608 RMS 0.001634188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007023099 RMS 0.000888866 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -5.81D-04 DEPred=-3.97D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 4.0363D+00 4.6606D-01 Trust test= 1.46D+00 RLast= 1.55D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00864 0.01466 0.01652 0.01678 Eigenvalues --- 0.02073 0.02087 0.02115 0.02117 0.02118 Eigenvalues --- 0.02153 0.04546 0.05811 0.06557 0.07055 Eigenvalues --- 0.07242 0.09363 0.10964 0.12046 0.12200 Eigenvalues --- 0.14972 0.15997 0.15999 0.16002 0.16035 Eigenvalues --- 0.19661 0.21998 0.22078 0.22658 0.23641 Eigenvalues --- 0.23810 0.24625 0.31310 0.32311 0.32802 Eigenvalues --- 0.32890 0.32980 0.34844 0.34899 0.34970 Eigenvalues --- 0.34996 0.35567 0.36361 0.39260 0.41538 Eigenvalues --- 0.43490 0.45573 0.45948 0.46910 0.57405 Eigenvalues --- 0.86962 RFO step: Lambda=-4.03072919D-04 EMin= 2.98031445D-03 Quartic linear search produced a step of 0.96004. Iteration 1 RMS(Cart)= 0.03735691 RMS(Int)= 0.00121170 Iteration 2 RMS(Cart)= 0.00144898 RMS(Int)= 0.00036189 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00036188 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63917 0.00061 -0.00085 0.00234 0.00158 2.64074 R2 2.64301 -0.00008 -0.00333 0.00172 -0.00148 2.64153 R3 2.05859 0.00002 -0.00040 0.00032 -0.00008 2.05851 R4 2.64793 0.00018 -0.00183 0.00268 0.00080 2.64873 R5 2.05591 0.00014 -0.00029 0.00089 0.00060 2.05651 R6 2.67288 -0.00282 -0.00395 -0.00312 -0.00728 2.66560 R7 2.80680 -0.00081 -0.00107 -0.00125 -0.00216 2.80464 R8 2.64330 0.00023 -0.00191 0.00301 0.00103 2.64433 R9 2.83474 -0.00103 -0.00344 0.00021 -0.00345 2.83129 R10 2.64004 0.00054 -0.00109 0.00258 0.00154 2.64158 R11 2.05800 0.00014 -0.00020 0.00092 0.00072 2.05872 R12 2.05688 0.00002 -0.00039 0.00032 -0.00008 2.05680 R13 2.08871 -0.00010 -0.00076 -0.00055 -0.00131 2.08740 R14 3.48638 -0.00073 0.00289 -0.00523 -0.00214 3.48424 R15 2.08894 -0.00121 -0.00432 -0.00336 -0.00768 2.08126 R16 2.09711 -0.00057 -0.00287 -0.00044 -0.00331 2.09380 R17 2.71243 -0.00057 0.00127 -0.00080 0.00030 2.71273 R18 2.09810 -0.00020 -0.00115 0.00048 -0.00067 2.09742 R19 3.18449 -0.00236 -0.00200 -0.01503 -0.01699 3.16750 R20 2.73866 0.00702 0.01000 0.00511 0.01511 2.75378 A1 2.10044 -0.00041 -0.00140 -0.00139 -0.00274 2.09770 A2 2.09118 0.00012 0.00029 -0.00022 0.00005 2.09124 A3 2.09153 0.00029 0.00110 0.00163 0.00270 2.09423 A4 2.09311 0.00021 0.00323 0.00112 0.00421 2.09731 A5 2.09413 -0.00013 -0.00148 -0.00126 -0.00266 2.09147 A6 2.09594 -0.00008 -0.00176 0.00014 -0.00155 2.09439 A7 2.08953 0.00016 -0.00221 0.00071 -0.00147 2.08806 A8 2.13040 -0.00073 -0.01136 -0.00267 -0.01343 2.11696 A9 2.06211 0.00058 0.01383 0.00241 0.01549 2.07760 A10 2.09137 0.00036 -0.00035 -0.00099 -0.00112 2.09025 A11 2.07715 0.00015 0.00985 0.00693 0.01570 2.09285 A12 2.11465 -0.00051 -0.00938 -0.00602 -0.01459 2.10005 A13 2.09548 0.00013 0.00262 0.00157 0.00399 2.09947 A14 2.09542 0.00003 -0.00105 0.00034 -0.00062 2.09480 A15 2.09228 -0.00016 -0.00157 -0.00190 -0.00337 2.08891 A16 2.09619 -0.00044 -0.00185 -0.00089 -0.00273 2.09346 A17 2.09337 0.00031 0.00132 0.00138 0.00269 2.09606 A18 2.09360 0.00014 0.00051 -0.00047 0.00003 2.09362 A19 1.95227 0.00004 -0.00347 0.00339 -0.00018 1.95209 A20 1.87916 -0.00060 0.00607 -0.00950 -0.00359 1.87558 A21 1.96959 0.00015 -0.00229 0.00188 -0.00027 1.96933 A22 1.88906 0.00041 0.00437 0.00262 0.00686 1.89593 A23 1.85290 0.00006 -0.00043 0.00319 0.00275 1.85566 A24 1.91970 -0.00003 -0.00419 -0.00133 -0.00530 1.91440 A25 1.97833 -0.00013 -0.00642 -0.00163 -0.00760 1.97073 A26 1.98669 0.00011 0.00641 0.00850 0.01320 1.99990 A27 1.93408 0.00014 0.00095 0.00180 0.00310 1.93717 A28 1.80259 0.00001 -0.00198 -0.00051 -0.00182 1.80076 A29 1.90013 0.00027 0.00147 0.00375 0.00509 1.90522 A30 1.85323 -0.00042 -0.00032 -0.01277 -0.01265 1.84058 A31 1.71398 0.00034 0.01407 -0.00839 0.00473 1.71871 A32 1.85825 0.00146 0.00840 0.00281 0.01153 1.86978 A33 1.97752 -0.00102 -0.02043 0.00503 -0.01539 1.96213 A34 2.14138 -0.00021 0.00664 0.00665 0.01131 2.15269 D1 0.01421 -0.00003 -0.00140 -0.00334 -0.00469 0.00952 D2 -3.12242 -0.00003 0.00094 -0.00396 -0.00297 -3.12539 D3 -3.13551 -0.00003 -0.00250 -0.00058 -0.00308 -3.13859 D4 0.01104 -0.00003 -0.00017 -0.00120 -0.00136 0.00969 D5 -0.00660 0.00009 0.00278 0.00206 0.00483 -0.00177 D6 3.12738 0.00002 -0.00077 0.00419 0.00337 3.13076 D7 -3.14006 0.00009 0.00389 -0.00069 0.00323 -3.13684 D8 -0.00608 0.00002 0.00034 0.00144 0.00177 -0.00431 D9 -0.00287 -0.00011 -0.00142 0.00003 -0.00145 -0.00432 D10 -3.09202 -0.00023 -0.00751 -0.01027 -0.01764 -3.10966 D11 3.13376 -0.00011 -0.00375 0.00065 -0.00318 3.13058 D12 0.04461 -0.00023 -0.00985 -0.00966 -0.01936 0.02524 D13 -0.01605 0.00019 0.00290 0.00457 0.00748 -0.00856 D14 3.11957 0.00028 0.01452 -0.00994 0.00479 3.12436 D15 3.07515 0.00026 0.00794 0.01433 0.02245 3.09759 D16 -0.07242 0.00035 0.01956 -0.00018 0.01975 -0.05267 D17 -1.98159 0.00042 0.03101 0.01089 0.04193 -1.93966 D18 2.22830 0.00028 0.02383 0.01171 0.03590 2.26420 D19 0.10647 0.00063 0.02635 0.01875 0.04517 0.15164 D20 1.21165 0.00032 0.02550 0.00079 0.02633 1.23797 D21 -0.86165 0.00017 0.01833 0.00161 0.02030 -0.84135 D22 -2.98348 0.00053 0.02084 0.00865 0.02957 -2.95391 D23 0.02371 -0.00013 -0.00151 -0.00587 -0.00735 0.01635 D24 -3.11437 -0.00006 0.00058 -0.00853 -0.00793 -3.12230 D25 -3.11178 -0.00022 -0.01359 0.00892 -0.00475 -3.11653 D26 0.03333 -0.00015 -0.01150 0.00626 -0.00533 0.02800 D27 2.87493 -0.00046 -0.03994 -0.04406 -0.08434 2.79059 D28 0.82141 -0.00045 -0.03734 -0.04832 -0.08587 0.73554 D29 -1.26588 -0.00009 -0.04199 -0.03898 -0.08088 -1.34675 D30 -0.27272 -0.00037 -0.02806 -0.05876 -0.08700 -0.35972 D31 -2.32624 -0.00036 -0.02546 -0.06302 -0.08853 -2.41477 D32 1.86966 0.00000 -0.03010 -0.05368 -0.08354 1.78612 D33 -0.01247 0.00000 -0.00128 0.00258 0.00125 -0.01122 D34 3.13673 0.00008 0.00227 0.00045 0.00270 3.13943 D35 3.12561 -0.00006 -0.00337 0.00525 0.00183 3.12744 D36 -0.00837 0.00001 0.00018 0.00311 0.00327 -0.00510 D37 1.00646 -0.00018 -0.03864 0.03689 -0.00210 1.00436 D38 -1.04167 0.00033 -0.02467 0.03394 0.00908 -1.03259 D39 -1.10689 -0.00011 -0.04043 0.03682 -0.00371 -1.11060 D40 3.12817 0.00040 -0.02646 0.03387 0.00746 3.13563 D41 -3.12412 -0.00040 -0.04013 0.03226 -0.00797 -3.13209 D42 1.11094 0.00011 -0.02615 0.02930 0.00321 1.11415 D43 -0.47679 0.00069 0.01233 0.09985 0.11236 -0.36443 D44 -2.62926 0.00078 0.01792 0.09734 0.11543 -2.51383 D45 1.65574 0.00064 0.01725 0.09839 0.11544 1.77118 D46 -0.36426 -0.00046 0.01821 -0.08938 -0.07097 -0.43522 D47 1.58984 0.00104 0.02866 -0.08891 -0.06054 1.52930 Item Value Threshold Converged? Maximum Force 0.007023 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.191829 0.001800 NO RMS Displacement 0.037448 0.001200 NO Predicted change in Energy=-3.697595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987837 -0.938542 -0.171408 2 6 0 -1.721926 -1.504048 0.003121 3 6 0 -0.606132 -0.682093 0.212904 4 6 0 -0.767371 0.718943 0.241622 5 6 0 -2.036643 1.276144 0.050403 6 6 0 -3.146526 0.450078 -0.149106 7 1 0 1.140738 -1.136481 1.389731 8 1 0 -3.851548 -1.582796 -0.331256 9 1 0 -1.602684 -2.585236 -0.030385 10 6 0 0.755473 -1.253722 0.361154 11 6 0 0.417412 1.602465 0.487470 12 1 0 -2.163084 2.358204 0.053792 13 1 0 -4.131614 0.889251 -0.295277 14 1 0 0.257322 2.643984 0.145046 15 16 0 1.867404 -0.340702 -0.791897 16 8 0 1.610221 1.209163 -0.207673 17 1 0 0.690950 1.610603 1.563113 18 1 0 0.793234 -2.331461 0.137470 19 8 0 1.335228 -0.523418 -2.136122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397422 0.000000 3 C 2.426104 1.401648 0.000000 4 C 2.801486 2.430997 1.410576 0.000000 5 C 2.420497 2.798347 2.430526 1.399317 0.000000 6 C 1.397836 2.423069 2.804721 2.425971 1.397866 7 H 4.418311 3.201974 2.154749 2.898557 4.208362 8 H 1.089316 2.157150 3.411759 3.890802 3.407797 9 H 2.156418 1.088260 2.162004 3.418967 3.886528 10 C 3.794118 2.515622 1.484151 2.494944 3.780568 11 C 4.299600 3.802865 2.518379 1.498253 2.513941 12 H 3.405799 3.887695 3.419476 2.161127 1.089428 13 H 2.159721 3.409327 3.893121 3.411070 2.158260 14 H 4.844140 4.598231 3.436996 2.182912 2.672493 15 S 4.931104 3.855997 2.691570 3.022092 4.308739 16 O 5.075046 4.302227 2.943799 2.468831 3.656597 17 H 4.800020 4.237523 2.960058 2.160578 3.136865 18 H 4.041303 2.651169 2.164332 3.428017 4.585913 19 O 4.766690 3.858004 3.051554 3.408526 4.403275 6 7 8 9 10 6 C 0.000000 7 H 4.823465 0.000000 8 H 2.159354 5.299426 0.000000 9 H 3.407444 3.412036 2.480484 0.000000 10 C 4.288227 1.104602 4.670370 2.736263 0.000000 11 C 3.799326 2.973062 5.388898 4.678226 2.878896 12 H 2.156217 4.991272 4.304724 4.975815 4.653864 13 H 1.088411 5.894111 2.488121 4.305544 5.376509 14 H 4.060286 4.076957 5.913995 5.552939 3.935348 15 S 5.116444 2.433270 5.870383 4.202302 1.843779 16 O 4.817290 2.876484 6.135245 4.975104 2.668326 17 H 4.359442 2.789058 5.866918 5.040344 3.106965 18 H 4.831231 1.765472 4.728024 2.415161 1.101354 19 O 4.998204 3.584035 5.593074 4.161316 2.665680 11 12 13 14 15 11 C 0.000000 12 H 2.723633 0.000000 13 H 4.670654 2.480884 0.000000 14 H 1.107991 2.438926 4.747181 0.000000 15 S 2.741378 4.923831 6.143910 3.518320 0.000000 16 O 1.435515 3.953035 5.751407 2.003361 1.676169 17 H 1.109909 3.313981 5.218342 1.807436 3.276844 18 H 3.967306 5.544346 5.900371 5.004229 2.445543 19 O 3.499286 5.033652 5.938915 4.049449 1.457236 16 17 18 19 16 O 0.000000 17 H 2.035165 0.000000 18 H 3.650015 4.193184 0.000000 19 O 2.606985 4.318968 2.954995 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.795715 -0.935471 0.166504 2 6 0 1.582965 -1.419884 -0.330857 3 6 0 0.504225 -0.547243 -0.529436 4 6 0 0.647957 0.821348 -0.219560 5 6 0 1.861441 1.293890 0.292545 6 6 0 2.936070 0.419651 0.479379 7 1 0 -1.022419 -0.690412 -2.043308 8 1 0 3.631269 -1.618195 0.315998 9 1 0 1.475326 -2.478665 -0.558247 10 6 0 -0.807114 -1.041321 -1.018295 11 6 0 -0.493895 1.763540 -0.450235 12 1 0 1.971294 2.346684 0.550247 13 1 0 3.878126 0.793445 0.876172 14 1 0 -0.406243 2.699394 0.136399 15 16 0 -2.103968 -0.382135 0.114474 16 8 0 -1.777764 1.252565 -0.061275 17 1 0 -0.589780 2.016037 -1.526779 18 1 0 -0.865192 -2.140716 -1.048929 19 8 0 -1.793871 -0.870124 1.452100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9455317 0.7955654 0.6646447 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6615931669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007336 0.001080 -0.000353 Ang= 0.85 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) = -0.768114155824E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443582 -0.000794394 0.000172494 2 6 -0.001160764 -0.000500529 -0.000030843 3 6 -0.000501117 0.000449296 0.000179617 4 6 0.000623088 -0.001309918 -0.000188455 5 6 -0.001247542 0.000346292 0.000104441 6 6 0.000399696 0.000838570 0.000034790 7 1 -0.000011385 0.000102000 0.000135056 8 1 0.000066161 0.000022770 -0.000045494 9 1 -0.000035889 -0.000080810 -0.000056077 10 6 0.000950723 0.001883892 -0.000853728 11 6 0.000591578 0.000151572 -0.000359318 12 1 -0.000049585 0.000035716 -0.000009528 13 1 0.000046386 0.000010384 0.000043775 14 1 -0.000240749 0.000634419 -0.000457672 15 16 -0.000070864 -0.000035911 0.000501022 16 8 0.000354515 -0.000684021 0.001043606 17 1 0.000034123 0.000101702 0.000145018 18 1 0.000100847 -0.000973317 -0.000416817 19 8 -0.000292802 -0.000197713 0.000058113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001883892 RMS 0.000550488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040559 RMS 0.000310691 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -4.68D-04 DEPred=-3.70D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 4.0363D+00 9.6433D-01 Trust test= 1.27D+00 RLast= 3.21D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00704 0.01474 0.01643 0.01667 Eigenvalues --- 0.02071 0.02088 0.02114 0.02118 0.02118 Eigenvalues --- 0.02152 0.04516 0.05857 0.06545 0.07044 Eigenvalues --- 0.07223 0.09324 0.10948 0.12201 0.12290 Eigenvalues --- 0.15114 0.15997 0.15999 0.16002 0.16036 Eigenvalues --- 0.20357 0.21999 0.22348 0.22651 0.23819 Eigenvalues --- 0.24423 0.24752 0.31400 0.32346 0.32818 Eigenvalues --- 0.32897 0.33422 0.34868 0.34900 0.34989 Eigenvalues --- 0.34998 0.35962 0.36553 0.39362 0.41514 Eigenvalues --- 0.43556 0.45364 0.45934 0.47145 0.60277 Eigenvalues --- 0.89621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.49070882D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37670 -0.37670 Iteration 1 RMS(Cart)= 0.02519763 RMS(Int)= 0.00080724 Iteration 2 RMS(Cart)= 0.00088660 RMS(Int)= 0.00037230 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00037230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64074 -0.00046 0.00059 -0.00189 -0.00122 2.63952 R2 2.64153 0.00075 -0.00056 0.00021 -0.00023 2.64130 R3 2.05851 -0.00006 -0.00003 -0.00036 -0.00039 2.05812 R4 2.64873 0.00092 0.00030 0.00049 0.00075 2.64948 R5 2.05651 0.00008 0.00023 -0.00010 0.00012 2.05664 R6 2.66560 -0.00029 -0.00274 0.00031 -0.00250 2.66310 R7 2.80464 0.00059 -0.00081 0.00164 0.00105 2.80569 R8 2.64433 0.00091 0.00039 0.00083 0.00114 2.64547 R9 2.83129 0.00081 -0.00130 0.00160 0.00012 2.83141 R10 2.64158 -0.00045 0.00058 -0.00207 -0.00144 2.64014 R11 2.05872 0.00004 0.00027 -0.00017 0.00011 2.05883 R12 2.05680 -0.00004 -0.00003 -0.00031 -0.00034 2.05646 R13 2.08740 0.00013 -0.00050 0.00049 0.00000 2.08739 R14 3.48424 -0.00097 -0.00081 -0.00189 -0.00248 3.48176 R15 2.08126 0.00104 -0.00289 0.00216 -0.00074 2.08052 R16 2.09380 0.00077 -0.00125 0.00171 0.00046 2.09426 R17 2.71273 -0.00011 0.00011 0.00131 0.00115 2.71388 R18 2.09742 0.00015 -0.00025 0.00085 0.00060 2.09802 R19 3.16750 -0.00027 -0.00640 -0.00555 -0.01205 3.15545 R20 2.75378 0.00008 0.00569 -0.00077 0.00493 2.75870 A1 2.09770 0.00010 -0.00103 0.00024 -0.00074 2.09696 A2 2.09124 -0.00007 0.00002 -0.00011 -0.00011 2.09112 A3 2.09423 -0.00003 0.00102 -0.00015 0.00084 2.09507 A4 2.09731 -0.00025 0.00158 -0.00050 0.00097 2.09829 A5 2.09147 0.00007 -0.00100 0.00023 -0.00072 2.09075 A6 2.09439 0.00018 -0.00058 0.00026 -0.00027 2.09412 A7 2.08806 0.00019 -0.00055 0.00050 -0.00005 2.08801 A8 2.11696 0.00045 -0.00506 0.00002 -0.00456 2.11241 A9 2.07760 -0.00064 0.00584 -0.00062 0.00468 2.08228 A10 2.09025 -0.00004 -0.00042 -0.00080 -0.00102 2.08922 A11 2.09285 0.00012 0.00591 0.00468 0.00969 2.10254 A12 2.10005 -0.00009 -0.00550 -0.00390 -0.00869 2.09137 A13 2.09947 -0.00019 0.00150 -0.00011 0.00122 2.10069 A14 2.09480 0.00014 -0.00023 0.00024 0.00009 2.09490 A15 2.08891 0.00005 -0.00127 -0.00014 -0.00132 2.08759 A16 2.09346 0.00019 -0.00103 0.00066 -0.00035 2.09311 A17 2.09606 -0.00006 0.00101 -0.00020 0.00080 2.09686 A18 2.09362 -0.00013 0.00001 -0.00046 -0.00046 2.09316 A19 1.95209 -0.00023 -0.00007 -0.00155 -0.00181 1.95027 A20 1.87558 0.00082 -0.00135 0.00047 -0.00082 1.87475 A21 1.96933 -0.00021 -0.00010 0.00038 0.00043 1.96976 A22 1.89593 -0.00030 0.00259 -0.00123 0.00122 1.89715 A23 1.85566 0.00019 0.00104 0.00036 0.00141 1.85707 A24 1.91440 -0.00030 -0.00200 0.00155 -0.00036 1.91404 A25 1.97073 -0.00012 -0.00286 -0.00170 -0.00415 1.96658 A26 1.99990 0.00017 0.00497 0.00560 0.00879 2.00869 A27 1.93717 -0.00007 0.00117 -0.00231 -0.00075 1.93643 A28 1.80076 0.00018 -0.00069 0.00277 0.00272 1.80348 A29 1.90522 0.00009 0.00192 0.00056 0.00236 1.90758 A30 1.84058 -0.00025 -0.00476 -0.00487 -0.00911 1.83147 A31 1.71871 -0.00009 0.00178 -0.00794 -0.00720 1.71151 A32 1.86978 -0.00047 0.00434 -0.00311 0.00149 1.87127 A33 1.96213 0.00021 -0.00580 0.00793 0.00218 1.96431 A34 2.15269 0.00007 0.00426 0.00354 0.00550 2.15819 D1 0.00952 0.00003 -0.00177 0.00104 -0.00070 0.00882 D2 -3.12539 0.00005 -0.00112 0.00240 0.00128 -3.12411 D3 -3.13859 -0.00002 -0.00116 -0.00204 -0.00318 3.14142 D4 0.00969 0.00000 -0.00051 -0.00068 -0.00120 0.00848 D5 -0.00177 -0.00001 0.00182 -0.00085 0.00098 -0.00079 D6 3.13076 0.00000 0.00127 -0.00200 -0.00075 3.13000 D7 -3.13684 0.00003 0.00122 0.00223 0.00347 -3.13337 D8 -0.00431 0.00005 0.00067 0.00108 0.00174 -0.00257 D9 -0.00432 -0.00002 -0.00055 -0.00072 -0.00132 -0.00564 D10 -3.10966 0.00005 -0.00664 0.00274 -0.00392 -3.11357 D11 3.13058 -0.00004 -0.00120 -0.00208 -0.00330 3.12728 D12 0.02524 0.00002 -0.00729 0.00138 -0.00590 0.01934 D13 -0.00856 0.00000 0.00282 0.00022 0.00306 -0.00550 D14 3.12436 -0.00005 0.00180 -0.00145 0.00049 3.12485 D15 3.09759 -0.00004 0.00846 -0.00314 0.00543 3.10302 D16 -0.05267 -0.00009 0.00744 -0.00482 0.00285 -0.04982 D17 -1.93966 0.00012 0.01580 0.00149 0.01733 -1.92234 D18 2.26420 0.00010 0.01352 0.00361 0.01741 2.28161 D19 0.15164 0.00005 0.01702 0.00111 0.01815 0.16979 D20 1.23797 0.00017 0.00992 0.00491 0.01483 1.25281 D21 -0.84135 0.00015 0.00765 0.00703 0.01491 -0.82644 D22 -2.95391 0.00010 0.01114 0.00453 0.01566 -2.93825 D23 0.01635 0.00001 -0.00277 -0.00004 -0.00280 0.01355 D24 -3.12230 -0.00001 -0.00299 0.00200 -0.00096 -3.12325 D25 -3.11653 0.00006 -0.00179 0.00160 -0.00033 -3.11687 D26 0.02800 0.00004 -0.00201 0.00364 0.00151 0.02951 D27 2.79059 -0.00012 -0.03177 -0.02599 -0.05807 2.73252 D28 0.73554 -0.00040 -0.03235 -0.03239 -0.06489 0.67065 D29 -1.34675 -0.00015 -0.03047 -0.02824 -0.05858 -1.40533 D30 -0.35972 -0.00017 -0.03277 -0.02766 -0.06061 -0.42033 D31 -2.41477 -0.00045 -0.03335 -0.03406 -0.06743 -2.48220 D32 1.78612 -0.00020 -0.03147 -0.02991 -0.06112 1.72500 D33 -0.01122 -0.00001 0.00047 0.00034 0.00078 -0.01044 D34 3.13943 -0.00002 0.00102 0.00149 0.00250 -3.14126 D35 3.12744 0.00002 0.00069 -0.00169 -0.00106 3.12639 D36 -0.00510 0.00000 0.00123 -0.00054 0.00067 -0.00443 D37 1.00436 0.00006 -0.00079 0.01946 0.01818 1.02254 D38 -1.03259 0.00002 0.00342 0.01511 0.01833 -1.01426 D39 -1.11060 0.00002 -0.00140 0.02176 0.02014 -1.09046 D40 3.13563 -0.00002 0.00281 0.01740 0.02029 -3.12726 D41 -3.13209 0.00014 -0.00300 0.02117 0.01796 -3.11412 D42 1.11415 0.00009 0.00121 0.01681 0.01812 1.13226 D43 -0.36443 0.00028 0.04232 0.06692 0.10936 -0.25507 D44 -2.51383 0.00020 0.04348 0.06386 0.10748 -2.40636 D45 1.77118 0.00013 0.04349 0.06397 0.10726 1.87844 D46 -0.43522 0.00009 -0.02673 -0.05646 -0.08317 -0.51839 D47 1.52930 -0.00042 -0.02281 -0.06138 -0.08442 1.44488 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.124044 0.001800 NO RMS Displacement 0.025198 0.001200 NO Predicted change in Energy=-1.079341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988363 -0.939569 -0.164949 2 6 0 -1.722579 -1.505662 0.003300 3 6 0 -0.604255 -0.685373 0.208737 4 6 0 -0.762888 0.714621 0.237816 5 6 0 -2.033652 1.272703 0.054819 6 6 0 -3.145245 0.449089 -0.139893 7 1 0 1.134298 -1.164401 1.386659 8 1 0 -3.852473 -1.583065 -0.324269 9 1 0 -1.604588 -2.586946 -0.033528 10 6 0 0.754433 -1.265981 0.354414 11 6 0 0.415906 1.607937 0.477360 12 1 0 -2.159659 2.354868 0.059216 13 1 0 -4.129801 0.890423 -0.281758 14 1 0 0.264460 2.631108 0.079405 15 16 0 1.873634 -0.341806 -0.780477 16 8 0 1.637056 1.186084 -0.149769 17 1 0 0.655696 1.667051 1.559768 18 1 0 0.788486 -2.340037 0.114899 19 8 0 1.332152 -0.480709 -2.129049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396774 0.000000 3 C 2.426567 1.402044 0.000000 4 C 2.802018 2.430157 1.409253 0.000000 5 C 2.419488 2.796200 2.429183 1.399923 0.000000 6 C 1.397717 2.421887 2.804492 2.426685 1.397102 7 H 4.410711 3.192474 2.153958 2.906867 4.212977 8 H 1.089108 2.156325 3.411871 3.891123 3.406939 9 H 2.155448 1.088326 2.162253 3.417958 3.884430 10 C 3.792731 2.513229 1.484709 2.497728 3.782604 11 C 4.300162 3.806882 2.524313 1.498315 2.508237 12 H 3.404455 3.885596 3.418289 2.161776 1.089485 13 H 2.159953 3.408401 3.892710 3.411300 2.157143 14 H 4.836352 4.589879 3.430807 2.180243 2.669678 15 S 4.937125 3.860261 2.690077 3.017318 4.309436 16 O 5.090494 4.307677 2.941828 2.476334 3.677425 17 H 4.800863 4.259682 2.991097 2.160338 3.106923 18 H 4.037847 2.648412 2.164820 3.428236 4.584753 19 O 4.768133 3.863784 3.042500 3.379357 4.378627 6 7 8 9 10 6 C 0.000000 7 H 4.821639 0.000000 8 H 2.159587 5.288709 0.000000 9 H 3.406237 3.397361 2.478971 0.000000 10 C 4.288741 1.104601 4.667412 2.731379 0.000000 11 C 3.795488 3.004790 5.389263 4.684063 2.896398 12 H 2.154766 4.999751 4.303486 4.973754 4.657212 13 H 1.088233 5.892084 2.489349 4.304697 5.376852 14 H 4.054058 4.107483 5.905196 5.543842 3.937386 15 S 5.121036 2.433055 5.876831 4.206734 1.842468 16 O 4.838767 2.852745 6.150900 4.975693 2.654402 17 H 4.338137 2.876829 5.868257 5.073851 3.172586 18 H 4.828911 1.766091 4.722751 2.410352 1.100964 19 O 4.986818 3.587029 5.599353 4.177545 2.667958 11 12 13 14 15 11 C 0.000000 12 H 2.714090 0.000000 13 H 4.664176 2.478371 0.000000 14 H 1.108235 2.439891 4.740248 0.000000 15 S 2.740187 4.923880 6.148849 3.488131 0.000000 16 O 1.436126 3.978036 5.775939 2.006149 1.669794 17 H 1.110226 3.263583 5.186073 1.809406 3.315966 18 H 3.982046 5.544077 5.897690 4.998814 2.443802 19 O 3.463426 5.002174 5.926670 3.962404 1.459843 16 17 18 19 16 O 0.000000 17 H 2.029018 0.000000 18 H 3.636434 4.261693 0.000000 19 O 2.605517 4.321787 2.964452 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.803420 -0.925950 0.161653 2 6 0 1.590162 -1.418217 -0.324818 3 6 0 0.504457 -0.552677 -0.519275 4 6 0 0.641525 0.816425 -0.214699 5 6 0 1.857505 1.297550 0.284997 6 6 0 2.938319 0.431243 0.467334 7 1 0 -1.017276 -0.729753 -2.033377 8 1 0 3.642401 -1.604301 0.310343 9 1 0 1.486495 -2.478878 -0.545507 10 6 0 -0.803843 -1.062372 -1.001895 11 6 0 -0.499740 1.761784 -0.435514 12 1 0 1.963939 2.351804 0.538368 13 1 0 3.880262 0.812714 0.856532 14 1 0 -0.430843 2.669692 0.196261 15 16 0 -2.104296 -0.389764 0.116634 16 8 0 -1.797282 1.234771 -0.117551 17 1 0 -0.566214 2.061451 -1.502464 18 1 0 -0.856840 -2.162008 -1.012600 19 8 0 -1.780719 -0.831174 1.470000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543407 0.7943507 0.6645038 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7235297050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004725 -0.000293 -0.001513 Ang= 0.57 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) = -0.769736480791E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303076 -0.001006845 -0.000023074 2 6 -0.001092553 -0.000736773 -0.000145421 3 6 -0.000181119 -0.000424942 0.000397032 4 6 0.000744249 -0.000728731 -0.000074730 5 6 -0.001235772 0.000663247 -0.000067471 6 6 0.000138216 0.000960816 -0.000050420 7 1 0.000110368 0.000135794 0.000127507 8 1 -0.000086191 0.000011942 0.000044725 9 1 0.000008546 -0.000090105 0.000054224 10 6 0.000579308 0.002040747 -0.001291636 11 6 0.000971699 0.000173565 -0.000213799 12 1 0.000020475 0.000069349 0.000047003 13 1 -0.000114123 -0.000022102 0.000089180 14 1 -0.000230033 0.000658105 -0.000333755 15 16 -0.000300714 -0.001337904 -0.001557457 16 8 -0.000056922 0.000881006 0.001375098 17 1 0.000019958 0.000122083 0.000104120 18 1 0.000003158 -0.001177367 -0.000311137 19 8 0.000398375 -0.000191886 0.001830013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040747 RMS 0.000690210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820033 RMS 0.000421449 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.62D-04 DEPred=-1.08D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 4.0363D+00 8.3054D-01 Trust test= 1.50D+00 RLast= 2.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00653 0.01471 0.01633 0.01668 Eigenvalues --- 0.02074 0.02088 0.02114 0.02118 0.02118 Eigenvalues --- 0.02169 0.04494 0.05935 0.06507 0.07069 Eigenvalues --- 0.07206 0.09321 0.10920 0.12241 0.12328 Eigenvalues --- 0.15070 0.15999 0.16001 0.16005 0.16078 Eigenvalues --- 0.20613 0.22000 0.22361 0.22635 0.23752 Eigenvalues --- 0.24374 0.24686 0.31461 0.32346 0.32810 Eigenvalues --- 0.32906 0.33637 0.34868 0.34909 0.34989 Eigenvalues --- 0.35018 0.35927 0.37089 0.40036 0.41576 Eigenvalues --- 0.43588 0.44955 0.45826 0.47214 0.62787 Eigenvalues --- 0.97921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.05843094D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97133 -0.91660 -0.05473 Iteration 1 RMS(Cart)= 0.03730152 RMS(Int)= 0.00155988 Iteration 2 RMS(Cart)= 0.00166906 RMS(Int)= 0.00073940 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00073940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63952 -0.00008 -0.00110 0.00021 -0.00074 2.63878 R2 2.64130 0.00113 -0.00030 0.00230 0.00224 2.64355 R3 2.05812 0.00005 -0.00039 0.00034 -0.00004 2.05807 R4 2.64948 0.00116 0.00077 0.00233 0.00301 2.65249 R5 2.05664 0.00009 0.00015 0.00023 0.00038 2.05702 R6 2.66310 0.00056 -0.00283 0.00024 -0.00273 2.66038 R7 2.80569 0.00039 0.00091 -0.00072 0.00066 2.80635 R8 2.64547 0.00123 0.00117 0.00290 0.00392 2.64939 R9 2.83141 0.00113 -0.00008 0.00236 0.00193 2.83334 R10 2.64014 0.00003 -0.00132 0.00049 -0.00074 2.63940 R11 2.05883 0.00007 0.00014 0.00021 0.00036 2.05919 R12 2.05646 0.00008 -0.00033 0.00046 0.00013 2.05659 R13 2.08739 0.00017 -0.00007 0.00077 0.00069 2.08809 R14 3.48176 -0.00085 -0.00252 -0.00453 -0.00661 3.47515 R15 2.08052 0.00122 -0.00114 0.00279 0.00165 2.08217 R16 2.09426 0.00076 0.00027 0.00149 0.00176 2.09602 R17 2.71388 -0.00021 0.00114 -0.00135 -0.00077 2.71311 R18 2.09802 0.00011 0.00054 0.00011 0.00066 2.09868 R19 3.15545 0.00124 -0.01263 0.00263 -0.01021 3.14524 R20 2.75870 -0.00182 0.00561 -0.00165 0.00396 2.76266 A1 2.09696 0.00012 -0.00087 -0.00021 -0.00098 2.09598 A2 2.09112 0.00000 -0.00011 0.00088 0.00072 2.09184 A3 2.09507 -0.00012 0.00096 -0.00064 0.00027 2.09534 A4 2.09829 -0.00023 0.00118 -0.00015 0.00080 2.09908 A5 2.09075 0.00012 -0.00085 0.00068 -0.00005 2.09069 A6 2.09412 0.00011 -0.00034 -0.00050 -0.00073 2.09339 A7 2.08801 0.00021 -0.00013 0.00080 0.00070 2.08871 A8 2.11241 0.00052 -0.00516 -0.00109 -0.00527 2.10714 A9 2.08228 -0.00072 0.00540 0.00041 0.00477 2.08706 A10 2.08922 -0.00015 -0.00106 -0.00086 -0.00153 2.08769 A11 2.10254 0.00027 0.01027 0.00505 0.01348 2.11602 A12 2.09137 -0.00012 -0.00923 -0.00423 -0.01204 2.07933 A13 2.10069 -0.00017 0.00141 0.00020 0.00126 2.10195 A14 2.09490 0.00005 0.00006 -0.00071 -0.00049 2.09441 A15 2.08759 0.00012 -0.00147 0.00053 -0.00076 2.08683 A16 2.09311 0.00022 -0.00049 0.00022 -0.00022 2.09289 A17 2.09686 -0.00017 0.00092 -0.00087 0.00003 2.09689 A18 2.09316 -0.00005 -0.00045 0.00068 0.00021 2.09337 A19 1.95027 -0.00026 -0.00177 -0.00215 -0.00427 1.94600 A20 1.87475 0.00098 -0.00100 0.00724 0.00626 1.88102 A21 1.96976 -0.00027 0.00040 -0.00266 -0.00194 1.96782 A22 1.89715 -0.00045 0.00156 -0.00257 -0.00120 1.89595 A23 1.85707 0.00017 0.00152 0.00000 0.00152 1.85859 A24 1.91404 -0.00021 -0.00064 -0.00005 -0.00050 1.91354 A25 1.96658 -0.00011 -0.00445 -0.00232 -0.00602 1.96056 A26 2.00869 0.00016 0.00926 0.00425 0.00996 2.01864 A27 1.93643 -0.00004 -0.00056 -0.00054 -0.00026 1.93616 A28 1.80348 0.00022 0.00254 0.00127 0.00506 1.80854 A29 1.90758 0.00001 0.00257 -0.00001 0.00232 1.90990 A30 1.83147 -0.00024 -0.00954 -0.00264 -0.01114 1.82033 A31 1.71151 -0.00002 -0.00673 0.00001 -0.00883 1.70267 A32 1.87127 -0.00073 0.00208 -0.00207 0.00044 1.87171 A33 1.96431 0.00030 0.00128 0.00227 0.00367 1.96798 A34 2.15819 -0.00011 0.00596 0.00120 0.00255 2.16074 D1 0.00882 0.00003 -0.00094 0.00002 -0.00088 0.00794 D2 -3.12411 0.00000 0.00108 -0.00362 -0.00256 -3.12668 D3 3.14142 0.00006 -0.00326 0.00387 0.00064 -3.14113 D4 0.00848 0.00003 -0.00124 0.00022 -0.00104 0.00744 D5 -0.00079 -0.00002 0.00122 0.00036 0.00161 0.00081 D6 3.13000 0.00005 -0.00055 0.00423 0.00366 3.13366 D7 -3.13337 -0.00005 0.00355 -0.00350 0.00008 -3.13329 D8 -0.00257 0.00003 0.00178 0.00037 0.00213 -0.00044 D9 -0.00564 0.00001 -0.00136 -0.00031 -0.00175 -0.00739 D10 -3.11357 0.00006 -0.00477 -0.00471 -0.00954 -3.12311 D11 3.12728 0.00004 -0.00338 0.00335 -0.00006 3.12722 D12 0.01934 0.00009 -0.00679 -0.00105 -0.00785 0.01149 D13 -0.00550 -0.00005 0.00339 0.00022 0.00364 -0.00185 D14 3.12485 -0.00013 0.00074 -0.00446 -0.00350 3.12135 D15 3.10302 -0.00008 0.00650 0.00452 0.01115 3.11417 D16 -0.04982 -0.00016 0.00385 -0.00017 0.00401 -0.04581 D17 -1.92234 0.00007 0.01912 0.01620 0.03536 -1.88697 D18 2.28161 0.00016 0.01887 0.01602 0.03538 2.31699 D19 0.16979 -0.00008 0.02010 0.01280 0.03294 0.20273 D20 1.25281 0.00010 0.01585 0.01181 0.02765 1.28046 D21 -0.82644 0.00019 0.01560 0.01163 0.02767 -0.79877 D22 -2.93825 -0.00005 0.01683 0.00841 0.02523 -2.91302 D23 0.01355 0.00006 -0.00312 0.00016 -0.00294 0.01062 D24 -3.12325 -0.00004 -0.00136 -0.00331 -0.00459 -3.12785 D25 -3.11687 0.00013 -0.00058 0.00475 0.00389 -3.11298 D26 0.02951 0.00003 0.00118 0.00129 0.00223 0.03175 D27 2.73252 -0.00004 -0.06102 -0.02055 -0.08220 2.65032 D28 0.67065 -0.00036 -0.06773 -0.02354 -0.09156 0.57909 D29 -1.40533 -0.00013 -0.06132 -0.02265 -0.08373 -1.48906 D30 -0.42033 -0.00011 -0.06363 -0.02522 -0.08924 -0.50958 D31 -2.48220 -0.00044 -0.07034 -0.02821 -0.09860 -2.58080 D32 1.72500 -0.00021 -0.06394 -0.02732 -0.09077 1.63423 D33 -0.01044 -0.00002 0.00082 -0.00046 0.00031 -0.01013 D34 -3.14126 -0.00010 0.00258 -0.00431 -0.00173 3.14019 D35 3.12639 0.00007 -0.00092 0.00299 0.00196 3.12835 D36 -0.00443 0.00000 0.00083 -0.00086 -0.00009 -0.00452 D37 1.02254 -0.00003 0.01754 -0.00426 0.01232 1.03486 D38 -1.01426 -0.00012 0.01830 -0.00610 0.01186 -1.00241 D39 -1.09046 -0.00003 0.01936 -0.00445 0.01447 -1.07599 D40 -3.12726 -0.00012 0.02012 -0.00628 0.01401 -3.11326 D41 -3.11412 0.00014 0.01701 -0.00298 0.01361 -3.10052 D42 1.13226 0.00004 0.01777 -0.00481 0.01314 1.14540 D43 -0.25507 0.00019 0.11237 0.03163 0.14408 -0.11099 D44 -2.40636 0.00007 0.11071 0.03113 0.14202 -2.26434 D45 1.87844 0.00006 0.11050 0.03164 0.14172 2.02015 D46 -0.51839 0.00029 -0.08467 -0.01630 -0.10079 -0.61918 D47 1.44488 -0.00045 -0.08532 -0.01790 -0.10360 1.34128 Item Value Threshold Converged? Maximum Force 0.001820 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.175924 0.001800 NO RMS Displacement 0.037238 0.001200 NO Predicted change in Energy=-1.073484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992435 -0.941630 -0.153901 2 6 0 -1.725949 -1.508975 0.001064 3 6 0 -0.602949 -0.689988 0.196850 4 6 0 -0.757422 0.708986 0.227534 5 6 0 -2.031649 1.269186 0.059868 6 6 0 -3.146680 0.448427 -0.124159 7 1 0 1.118621 -1.207103 1.379152 8 1 0 -3.859212 -1.583480 -0.305001 9 1 0 -1.609616 -2.590607 -0.036826 10 6 0 0.751856 -1.281221 0.339467 11 6 0 0.413836 1.615702 0.459980 12 1 0 -2.156537 2.351635 0.069688 13 1 0 -4.132296 0.891778 -0.252231 14 1 0 0.278071 2.609408 -0.013691 15 16 0 1.892651 -0.341015 -0.754339 16 8 0 1.668421 1.158319 -0.067376 17 1 0 0.604468 1.747147 1.546145 18 1 0 0.780482 -2.350016 0.073187 19 8 0 1.358957 -0.426217 -2.112711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396382 0.000000 3 C 2.428167 1.403639 0.000000 4 C 2.804515 2.430778 1.407810 0.000000 5 C 2.420023 2.795548 2.428644 1.401995 0.000000 6 C 1.398904 2.421896 2.805281 2.429019 1.396713 7 H 4.395624 3.175190 2.151522 2.918417 4.218615 8 H 1.089085 2.156395 3.413713 3.893596 3.407465 9 H 2.155231 1.088529 2.163409 3.418104 3.884001 10 C 3.791893 2.511156 1.485057 2.500275 3.785585 11 C 4.303427 3.814826 2.533633 1.499338 2.502112 12 H 3.405042 3.885155 3.417788 2.163501 1.089674 13 H 2.161096 3.408560 3.893578 3.413702 2.156980 14 H 4.829673 4.580109 3.421482 2.177623 2.671406 15 S 4.958359 3.876729 2.693429 3.014873 4.319236 16 O 5.112813 4.317510 2.940268 2.484671 3.703917 17 H 4.801811 4.291905 3.036129 2.161309 3.063752 18 H 4.033612 2.644758 2.164455 3.427312 4.583326 19 O 4.799708 3.893206 3.041829 3.353281 4.369290 6 7 8 9 10 6 C 0.000000 7 H 4.815965 0.000000 8 H 2.160798 5.268477 0.000000 9 H 3.406746 3.370810 2.479295 0.000000 10 C 4.290130 1.104968 4.665689 2.726287 0.000000 11 C 3.792233 3.051201 5.392486 4.694062 2.919066 12 H 2.154103 5.010586 4.304024 4.973552 4.661457 13 H 1.088302 5.885477 2.490835 4.305498 5.378380 14 H 4.051045 4.148770 5.897651 5.532094 3.935250 15 S 5.139572 2.429201 5.901656 4.223904 1.838970 16 O 4.867481 2.826649 6.174841 4.980051 2.637607 17 H 4.306704 3.003303 5.868923 5.120945 3.263252 18 H 4.826264 1.768088 4.717771 2.404695 1.101838 19 O 5.002010 3.586175 5.642372 4.219752 2.666980 11 12 13 14 15 11 C 0.000000 12 H 2.701989 0.000000 13 H 4.658179 2.477587 0.000000 14 H 1.109165 2.449636 4.739039 0.000000 15 S 2.736824 4.932069 6.170241 3.443897 0.000000 16 O 1.435718 4.009127 5.809779 2.010377 1.664391 17 H 1.110573 3.188805 5.138360 1.811938 3.363341 18 H 4.001370 5.543610 5.894956 4.985565 2.440862 19 O 3.417810 4.983776 5.945785 3.845676 1.461938 16 17 18 19 16 O 0.000000 17 H 2.020438 0.000000 18 H 3.621687 4.357446 0.000000 19 O 2.605747 4.322036 2.968802 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.819781 -0.915430 0.156022 2 6 0 1.603903 -1.420042 -0.309690 3 6 0 0.507470 -0.563766 -0.496316 4 6 0 0.635960 0.807153 -0.203057 5 6 0 1.857689 1.301964 0.274572 6 6 0 2.948085 0.446582 0.448248 7 1 0 -1.001814 -0.793220 -2.012383 8 1 0 3.666255 -1.585830 0.297973 9 1 0 1.505454 -2.483061 -0.522283 10 6 0 -0.797066 -1.093222 -0.968816 11 6 0 -0.504349 1.757591 -0.413720 12 1 0 1.960278 2.359653 0.515734 13 1 0 3.893135 0.839467 0.818278 14 1 0 -0.463192 2.624810 0.276559 15 16 0 -2.110971 -0.394808 0.111778 16 8 0 -1.815176 1.213936 -0.195870 17 1 0 -0.529144 2.121284 -1.462760 18 1 0 -0.844083 -2.193796 -0.944842 19 8 0 -1.789848 -0.776105 1.486098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9706001 0.7895815 0.6611966 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6312217285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007151 0.000620 -0.001241 Ang= 0.83 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) = -0.771214501513E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000635092 -0.000447140 0.000036652 2 6 -0.000977437 -0.000117863 -0.000142230 3 6 -0.000462504 -0.000986657 0.000372224 4 6 -0.000035787 0.000132640 0.000282125 5 6 -0.000948864 0.000054481 -0.000119005 6 6 0.000570793 0.000529870 0.000028288 7 1 0.000195592 0.000033466 0.000177938 8 1 -0.000045227 0.000094424 0.000041099 9 1 0.000031399 0.000063424 0.000055042 10 6 0.000164135 0.001164241 -0.001278131 11 6 0.000786717 0.000235579 -0.000373070 12 1 0.000092546 -0.000063308 -0.000004903 13 1 -0.000041173 -0.000097389 0.000031075 14 1 -0.000255291 0.000434366 -0.000118822 15 16 -0.000295932 -0.002399275 -0.003443009 16 8 -0.000213272 0.002282258 0.001570623 17 1 -0.000087865 0.000137077 0.000070891 18 1 -0.000023746 -0.000926821 -0.000111318 19 8 0.000910824 -0.000123371 0.002924530 ------------------------------------------------------------------- Cartesian Forces: Max 0.003443009 RMS 0.000883356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003042666 RMS 0.000480991 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -1.48D-04 DEPred=-1.07D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 4.0363D+00 1.1155D+00 Trust test= 1.38D+00 RLast= 3.72D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00641 0.01462 0.01649 0.01667 Eigenvalues --- 0.02075 0.02088 0.02116 0.02118 0.02119 Eigenvalues --- 0.02175 0.04446 0.05926 0.06442 0.07072 Eigenvalues --- 0.07175 0.09372 0.10922 0.12276 0.12361 Eigenvalues --- 0.14979 0.15999 0.16001 0.16005 0.16076 Eigenvalues --- 0.20946 0.21999 0.22214 0.22624 0.23301 Eigenvalues --- 0.24262 0.24633 0.31538 0.32343 0.32807 Eigenvalues --- 0.32903 0.33346 0.34868 0.34910 0.34989 Eigenvalues --- 0.35022 0.35880 0.37464 0.40058 0.41574 Eigenvalues --- 0.43663 0.45773 0.45871 0.50052 0.61154 Eigenvalues --- 0.97043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.37994560D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68978 -0.57931 -0.09464 -0.01583 Iteration 1 RMS(Cart)= 0.04096509 RMS(Int)= 0.00175924 Iteration 2 RMS(Cart)= 0.00183491 RMS(Int)= 0.00090186 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00090186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63878 -0.00058 -0.00062 -0.00204 -0.00247 2.63631 R2 2.64355 0.00027 0.00150 -0.00038 0.00143 2.64497 R3 2.05807 -0.00003 -0.00008 -0.00020 -0.00028 2.05779 R4 2.65249 0.00036 0.00217 0.00038 0.00244 2.65493 R5 2.05702 -0.00006 0.00029 -0.00031 -0.00002 2.05700 R6 2.66038 0.00094 -0.00227 0.00048 -0.00205 2.65833 R7 2.80635 0.00041 0.00053 0.00064 0.00177 2.80812 R8 2.64939 0.00037 0.00284 0.00053 0.00318 2.65257 R9 2.83334 0.00088 0.00129 0.00140 0.00217 2.83551 R10 2.63940 -0.00052 -0.00064 -0.00214 -0.00267 2.63674 R11 2.05919 -0.00007 0.00027 -0.00035 -0.00008 2.05910 R12 2.05659 -0.00001 0.00005 -0.00013 -0.00008 2.05652 R13 2.08809 0.00023 0.00046 0.00122 0.00168 2.08976 R14 3.47515 -0.00026 -0.00487 -0.00263 -0.00687 3.46828 R15 2.08217 0.00093 0.00094 0.00224 0.00318 2.08535 R16 2.09602 0.00047 0.00121 0.00104 0.00225 2.09827 R17 2.71311 0.00001 -0.00040 -0.00100 -0.00209 2.71103 R18 2.09868 0.00007 0.00051 0.00016 0.00067 2.09935 R19 3.14524 0.00268 -0.00864 0.00623 -0.00260 3.14264 R20 2.76266 -0.00304 0.00351 -0.00289 0.00063 2.76329 A1 2.09598 0.00020 -0.00080 0.00013 -0.00054 2.09544 A2 2.09184 0.00000 0.00049 0.00083 0.00125 2.09310 A3 2.09534 -0.00020 0.00032 -0.00097 -0.00071 2.09462 A4 2.09908 -0.00014 0.00072 0.00028 0.00070 2.09979 A5 2.09069 0.00011 -0.00016 0.00046 0.00045 2.09114 A6 2.09339 0.00002 -0.00056 -0.00074 -0.00115 2.09224 A7 2.08871 -0.00002 0.00045 -0.00034 0.00015 2.08885 A8 2.10714 0.00040 -0.00435 -0.00185 -0.00494 2.10220 A9 2.08706 -0.00038 0.00406 0.00219 0.00491 2.09197 A10 2.08769 -0.00022 -0.00119 -0.00073 -0.00139 2.08631 A11 2.11602 0.00041 0.01062 0.00553 0.01375 2.12977 A12 2.07933 -0.00019 -0.00950 -0.00474 -0.01238 2.06695 A13 2.10195 -0.00008 0.00106 0.00037 0.00098 2.10292 A14 2.09441 -0.00004 -0.00033 -0.00089 -0.00099 2.09342 A15 2.08683 0.00013 -0.00073 0.00052 0.00002 2.08684 A16 2.09289 0.00025 -0.00024 0.00029 0.00011 2.09300 A17 2.09689 -0.00023 0.00015 -0.00102 -0.00089 2.09600 A18 2.09337 -0.00002 0.00010 0.00072 0.00079 2.09416 A19 1.94600 -0.00022 -0.00315 -0.00152 -0.00498 1.94103 A20 1.88102 0.00066 0.00417 0.00703 0.01106 1.89208 A21 1.96782 -0.00010 -0.00129 -0.00196 -0.00289 1.96493 A22 1.89595 -0.00035 -0.00059 -0.00244 -0.00320 1.89275 A23 1.85859 0.00004 0.00125 -0.00117 0.00005 1.85863 A24 1.91354 -0.00006 -0.00047 -0.00015 -0.00036 1.91319 A25 1.96056 -0.00013 -0.00473 -0.00268 -0.00654 1.95402 A26 2.01864 0.00012 0.00805 0.00402 0.00765 2.02629 A27 1.93616 -0.00010 -0.00022 -0.00150 -0.00063 1.93553 A28 1.80854 0.00029 0.00376 0.00294 0.00831 1.81685 A29 1.90990 -0.00004 0.00194 -0.00085 0.00081 1.91070 A30 1.82033 -0.00012 -0.00889 -0.00176 -0.00940 1.81093 A31 1.70267 0.00006 -0.00681 0.00058 -0.00868 1.69399 A32 1.87171 -0.00060 0.00065 -0.00159 -0.00055 1.87116 A33 1.96798 0.00012 0.00253 0.00068 0.00339 1.97137 A34 2.16074 -0.00029 0.00254 0.00027 -0.00264 2.15809 D1 0.00794 0.00003 -0.00076 0.00044 -0.00028 0.00766 D2 -3.12668 0.00004 -0.00167 0.00140 -0.00027 -3.12694 D3 -3.14113 0.00002 0.00004 -0.00090 -0.00083 3.14123 D4 0.00744 0.00003 -0.00087 0.00006 -0.00082 0.00663 D5 0.00081 -0.00004 0.00129 -0.00109 0.00023 0.00104 D6 3.13366 0.00000 0.00249 -0.00148 0.00098 3.13464 D7 -3.13329 -0.00004 0.00049 0.00025 0.00077 -3.13252 D8 -0.00044 0.00001 0.00169 -0.00015 0.00152 0.00108 D9 -0.00739 0.00004 -0.00137 0.00114 -0.00030 -0.00769 D10 -3.12311 0.00012 -0.00729 0.00099 -0.00632 -3.12943 D11 3.12722 0.00004 -0.00046 0.00018 -0.00031 3.12691 D12 0.01149 0.00011 -0.00638 0.00003 -0.00632 0.00517 D13 -0.00185 -0.00010 0.00297 -0.00205 0.00094 -0.00091 D14 3.12135 -0.00008 -0.00228 0.00197 -0.00003 3.12132 D15 3.11417 -0.00016 0.00865 -0.00196 0.00677 3.12095 D16 -0.04581 -0.00014 0.00339 0.00206 0.00580 -0.04001 D17 -1.88697 -0.00002 0.02697 0.01451 0.04148 -1.84549 D18 2.31699 0.00013 0.02690 0.01396 0.04139 2.35838 D19 0.20273 -0.00018 0.02544 0.01058 0.03607 0.23880 D20 1.28046 0.00005 0.02113 0.01440 0.03553 1.31599 D21 -0.79877 0.00020 0.02105 0.01385 0.03544 -0.76333 D22 -2.91302 -0.00011 0.01960 0.01047 0.03012 -2.88290 D23 0.01062 0.00008 -0.00245 0.00141 -0.00100 0.00961 D24 -3.12785 0.00004 -0.00340 0.00316 -0.00016 -3.12800 D25 -3.11298 0.00006 0.00257 -0.00263 -0.00034 -3.11331 D26 0.03175 0.00001 0.00162 -0.00088 0.00051 0.03226 D27 2.65032 0.00003 -0.06445 -0.02417 -0.08945 2.56087 D28 0.57909 -0.00034 -0.07168 -0.02895 -0.10103 0.47806 D29 -1.48906 -0.00019 -0.06551 -0.02831 -0.09354 -1.58260 D30 -0.50958 0.00005 -0.06963 -0.02013 -0.09030 -0.59988 D31 -2.58080 -0.00033 -0.07686 -0.02491 -0.10188 -2.68268 D32 1.63423 -0.00018 -0.07069 -0.02427 -0.09440 1.53983 D33 -0.01013 -0.00001 0.00032 0.00015 0.00041 -0.00971 D34 3.14019 -0.00006 -0.00088 0.00055 -0.00033 3.13986 D35 3.12835 0.00003 0.00126 -0.00159 -0.00043 3.12792 D36 -0.00452 -0.00001 0.00006 -0.00119 -0.00118 -0.00569 D37 1.03486 -0.00024 0.01047 -0.00840 0.00104 1.03590 D38 -1.00241 -0.00022 0.01035 -0.00891 0.00109 -1.00132 D39 -1.07599 -0.00017 0.01215 -0.00929 0.00241 -1.07358 D40 -3.11326 -0.00014 0.01202 -0.00979 0.00246 -3.11080 D41 -3.10052 0.00001 0.01124 -0.00644 0.00434 -3.09618 D42 1.14540 0.00004 0.01112 -0.00694 0.00438 1.14979 D43 -0.11099 0.00016 0.11324 0.03548 0.14861 0.03762 D44 -2.26434 0.00003 0.11166 0.03427 0.14602 -2.11831 D45 2.02015 0.00001 0.11143 0.03473 0.14554 2.16569 D46 -0.61918 0.00029 -0.07983 -0.01654 -0.09591 -0.71510 D47 1.34128 -0.00032 -0.08175 -0.01782 -0.09989 1.24139 Item Value Threshold Converged? Maximum Force 0.003043 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.184084 0.001800 NO RMS Displacement 0.040785 0.001200 NO Predicted change in Energy=-7.976750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996978 -0.942917 -0.139399 2 6 0 -1.730958 -1.511908 0.000898 3 6 0 -0.603019 -0.694991 0.185908 4 6 0 -0.753629 0.703233 0.220049 5 6 0 -2.030656 1.265597 0.067520 6 6 0 -3.148105 0.448146 -0.105528 7 1 0 1.101901 -1.258278 1.367534 8 1 0 -3.866920 -1.581985 -0.282848 9 1 0 -1.616247 -2.593600 -0.039756 10 6 0 0.748903 -1.297017 0.320248 11 6 0 0.410640 1.623843 0.440084 12 1 0 -2.153239 2.348236 0.080178 13 1 0 -4.134597 0.892804 -0.221401 14 1 0 0.293373 2.580571 -0.111104 15 16 0 1.916435 -0.338293 -0.721947 16 8 0 1.691481 1.133093 0.019698 17 1 0 0.550431 1.834364 1.521887 18 1 0 0.771511 -2.358980 0.021122 19 8 0 1.402292 -0.371583 -2.090443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395077 0.000000 3 C 2.428648 1.404930 0.000000 4 C 2.805642 2.431059 1.406727 0.000000 5 C 2.419530 2.794421 2.428182 1.403679 0.000000 6 C 1.399658 2.421043 2.805202 2.429935 1.395300 7 H 4.378482 3.155489 2.149484 2.933810 4.227634 8 H 1.088937 2.155865 3.414606 3.894573 3.406368 9 H 2.154322 1.088517 2.163856 3.417707 3.882866 10 C 3.790552 2.509557 1.485993 2.503726 3.789038 11 C 4.305335 3.822598 2.543442 1.500486 2.495410 12 H 3.404673 3.883983 3.416956 2.164372 1.089631 13 H 2.161197 3.407277 3.893461 3.414931 2.156158 14 H 4.821014 4.567149 3.408965 2.174919 2.676224 15 S 4.984632 3.899147 2.701682 3.016849 4.333041 16 O 5.129988 4.325445 2.938409 2.490679 3.724802 17 H 4.801798 4.326162 3.084302 2.162131 3.016734 18 H 4.028959 2.642024 2.164567 3.426774 4.581687 19 O 4.846294 3.935899 3.050842 3.337903 4.372904 6 7 8 9 10 6 C 0.000000 7 H 4.810857 0.000000 8 H 2.160918 5.245733 0.000000 9 H 3.406338 3.339442 2.479514 0.000000 10 C 4.291102 1.105855 4.663770 2.721152 0.000000 11 C 3.787429 3.105580 5.394207 4.703758 2.942822 12 H 2.152809 5.025949 4.302921 4.972373 4.665611 13 H 1.088261 5.879862 2.489981 4.304660 5.379338 14 H 4.048585 4.192475 5.887648 5.515776 3.928009 15 S 5.162172 2.423999 5.931843 4.246367 1.835334 16 O 4.889420 2.807655 6.193464 4.983256 2.623779 17 H 4.271914 3.145216 5.868687 5.171082 3.359892 18 H 4.822799 1.770177 4.712872 2.400029 1.103519 19 O 5.031695 3.582467 5.700619 4.272499 2.663602 11 12 13 14 15 11 C 0.000000 12 H 2.688448 0.000000 13 H 4.650931 2.476896 0.000000 14 H 1.110355 2.465052 4.740005 0.000000 15 S 2.732711 4.941972 6.195251 3.395177 0.000000 16 O 1.434613 4.032629 5.836013 2.016682 1.663015 17 H 1.110926 3.106834 5.086754 1.813715 3.408988 18 H 4.021024 5.542160 5.890910 4.964400 2.438479 19 O 3.371745 4.975018 5.979057 3.723264 1.462269 16 17 18 19 16 O 0.000000 17 H 2.012548 0.000000 18 H 3.611222 4.459295 0.000000 19 O 2.607752 4.317498 2.967548 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.837141 -0.905932 0.151410 2 6 0 1.619602 -1.423304 -0.291498 3 6 0 0.512719 -0.576838 -0.470757 4 6 0 0.633905 0.796751 -0.192464 5 6 0 1.860668 1.305012 0.262551 6 6 0 2.958966 0.460593 0.428562 7 1 0 -0.984498 -0.868889 -1.985131 8 1 0 3.690942 -1.567750 0.288537 9 1 0 1.525522 -2.488910 -0.492750 10 6 0 -0.789857 -1.127077 -0.927602 11 6 0 -0.506135 1.752207 -0.389622 12 1 0 1.958357 2.365668 0.492247 13 1 0 3.906679 0.863639 0.780281 14 1 0 -0.494343 2.572649 0.358459 15 16 0 -2.121149 -0.396442 0.103071 16 8 0 -1.823285 1.195049 -0.276470 17 1 0 -0.488895 2.183903 -1.413096 18 1 0 -0.831660 -2.227795 -0.861058 19 8 0 -1.814937 -0.717288 1.496457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9886312 0.7837160 0.6567341 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4910087723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007810 0.001269 -0.000604 Ang= 0.91 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) = -0.772430206559E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212480 -0.000127746 -0.000088782 2 6 -0.000238348 -0.000007621 -0.000107986 3 6 0.000128889 -0.000942439 0.000252209 4 6 -0.000315319 0.000489197 0.000485472 5 6 -0.000254969 0.000040177 -0.000137759 6 6 0.000112312 0.000124286 -0.000019765 7 1 0.000129142 -0.000077347 0.000090430 8 1 -0.000090230 0.000035617 0.000072383 9 1 0.000039786 0.000039908 0.000089110 10 6 -0.000390040 0.000044544 -0.000814863 11 6 0.000528862 0.000286251 -0.000536096 12 1 0.000085962 -0.000020021 0.000046552 13 1 -0.000086580 -0.000065430 0.000011339 14 1 -0.000163103 0.000063268 0.000055435 15 16 -0.000242377 -0.002720620 -0.003578231 16 8 -0.000241119 0.002928820 0.001532068 17 1 -0.000077690 0.000148746 0.000028988 18 1 -0.000061762 -0.000294537 0.000075471 19 8 0.000924103 0.000054946 0.002544027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003578231 RMS 0.000859171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003158928 RMS 0.000448935 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.22D-04 DEPred=-7.98D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 4.0363D+00 1.1525D+00 Trust test= 1.52D+00 RLast= 3.84D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00640 0.01453 0.01635 0.01667 Eigenvalues --- 0.02077 0.02089 0.02116 0.02118 0.02120 Eigenvalues --- 0.02182 0.04394 0.05939 0.06322 0.07053 Eigenvalues --- 0.07102 0.09467 0.10930 0.12275 0.12388 Eigenvalues --- 0.14890 0.16000 0.16001 0.16003 0.16043 Eigenvalues --- 0.21327 0.21997 0.22145 0.22654 0.23308 Eigenvalues --- 0.24476 0.24881 0.31622 0.32364 0.32788 Eigenvalues --- 0.32895 0.33034 0.34879 0.34916 0.34996 Eigenvalues --- 0.35049 0.35674 0.38251 0.39602 0.41568 Eigenvalues --- 0.43846 0.45758 0.47413 0.48321 0.60495 Eigenvalues --- 0.93003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.37347582D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.08246 -4.01362 -0.60634 2.21797 -0.68047 Iteration 1 RMS(Cart)= 0.08003201 RMS(Int)= 0.00974599 Iteration 2 RMS(Cart)= 0.01007018 RMS(Int)= 0.00098724 Iteration 3 RMS(Cart)= 0.00012622 RMS(Int)= 0.00098115 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00098115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63631 -0.00011 -0.00395 0.00069 -0.00298 2.63333 R2 2.64497 0.00008 0.00164 0.00074 0.00282 2.64779 R3 2.05779 0.00004 -0.00027 0.00023 -0.00004 2.05775 R4 2.65493 0.00006 0.00411 -0.00002 0.00395 2.65888 R5 2.05700 -0.00004 -0.00021 0.00030 0.00008 2.05708 R6 2.65833 0.00101 -0.00488 0.00222 -0.00391 2.65442 R7 2.80812 -0.00004 0.00175 -0.00096 0.00126 2.80938 R8 2.65257 0.00013 0.00510 0.00066 0.00549 2.65806 R9 2.83551 0.00065 0.00236 0.00283 0.00390 2.83940 R10 2.63674 -0.00001 -0.00427 0.00100 -0.00312 2.63361 R11 2.05910 -0.00003 -0.00026 0.00033 0.00007 2.05917 R12 2.05652 0.00005 0.00011 0.00019 0.00030 2.05682 R13 2.08976 0.00012 0.00362 -0.00014 0.00349 2.09325 R14 3.46828 0.00021 -0.01267 0.00175 -0.00974 3.45854 R15 2.08535 0.00026 0.00416 -0.00049 0.00367 2.08902 R16 2.09827 0.00004 0.00233 -0.00004 0.00230 2.10057 R17 2.71103 0.00003 -0.00729 0.00036 -0.00746 2.70356 R18 2.09935 0.00005 0.00006 0.00105 0.00111 2.10046 R19 3.14264 0.00316 0.00845 0.00519 0.01424 3.15688 R20 2.76329 -0.00271 0.00095 -0.00263 -0.00167 2.76162 A1 2.09544 0.00011 -0.00148 -0.00006 -0.00142 2.09402 A2 2.09310 0.00003 0.00340 -0.00043 0.00291 2.09600 A3 2.09462 -0.00013 -0.00191 0.00050 -0.00148 2.09315 A4 2.09979 0.00003 0.00279 0.00043 0.00276 2.10255 A5 2.09114 0.00004 0.00073 -0.00038 0.00057 2.09171 A6 2.09224 -0.00007 -0.00351 -0.00003 -0.00332 2.08892 A7 2.08885 -0.00008 -0.00112 -0.00006 -0.00107 2.08778 A8 2.10220 -0.00001 -0.01245 -0.00211 -0.01267 2.08953 A9 2.09197 0.00009 0.01403 0.00211 0.01390 2.10586 A10 2.08631 -0.00019 -0.00204 -0.00060 -0.00170 2.08461 A11 2.12977 0.00036 0.02561 0.00095 0.02269 2.15247 A12 2.06695 -0.00017 -0.02351 -0.00027 -0.02086 2.04608 A13 2.10292 0.00003 0.00268 0.00044 0.00238 2.10531 A14 2.09342 -0.00011 -0.00318 -0.00012 -0.00294 2.09048 A15 2.08684 0.00008 0.00050 -0.00031 0.00055 2.08740 A16 2.09300 0.00010 -0.00078 -0.00018 -0.00096 2.09204 A17 2.09600 -0.00015 -0.00217 0.00043 -0.00175 2.09425 A18 2.09416 0.00005 0.00297 -0.00025 0.00271 2.09688 A19 1.94103 -0.00009 -0.00870 -0.00073 -0.00892 1.93211 A20 1.89208 0.00017 0.02709 -0.00035 0.02563 1.91770 A21 1.96493 0.00001 -0.00794 0.00043 -0.00755 1.95738 A22 1.89275 -0.00016 -0.00595 0.00040 -0.00566 1.88709 A23 1.85863 -0.00005 -0.00155 -0.00097 -0.00274 1.85590 A24 1.91319 0.00011 -0.00369 0.00126 -0.00165 1.91153 A25 1.95402 -0.00009 -0.01334 -0.00005 -0.01249 1.94152 A26 2.02629 0.00009 0.00978 0.00167 0.00649 2.03278 A27 1.93553 -0.00007 0.00155 -0.00149 0.00144 1.93697 A28 1.81685 0.00024 0.01547 0.00150 0.01926 1.83611 A29 1.91070 -0.00006 0.00017 -0.00110 -0.00125 1.90945 A30 1.81093 -0.00009 -0.01320 -0.00054 -0.01283 1.79810 A31 1.69399 0.00022 -0.00425 -0.00250 -0.00783 1.68617 A32 1.87116 -0.00016 0.00344 0.00077 0.00379 1.87495 A33 1.97137 -0.00019 -0.00679 -0.00118 -0.00727 1.96410 A34 2.15809 -0.00050 -0.01128 -0.00359 -0.01766 2.14044 D1 0.00766 0.00002 -0.00216 0.00137 -0.00064 0.00701 D2 -3.12694 0.00000 -0.00242 -0.00131 -0.00345 -3.13040 D3 3.14123 0.00005 -0.00036 0.00207 0.00171 -3.14025 D4 0.00663 0.00003 -0.00063 -0.00061 -0.00110 0.00552 D5 0.00104 -0.00003 0.00098 -0.00034 0.00056 0.00160 D6 3.13464 0.00001 0.00307 -0.00082 0.00215 3.13679 D7 -3.13252 -0.00005 -0.00084 -0.00104 -0.00181 -3.13433 D8 0.00108 -0.00002 0.00125 -0.00152 -0.00022 0.00086 D9 -0.00769 0.00003 0.00173 -0.00105 0.00062 -0.00707 D10 -3.12943 0.00010 -0.01657 0.00235 -0.01348 3.14028 D11 3.12691 0.00006 0.00201 0.00163 0.00344 3.13035 D12 0.00517 0.00012 -0.01628 0.00503 -0.01066 -0.00549 D13 -0.00091 -0.00008 -0.00011 -0.00028 -0.00051 -0.00142 D14 3.12132 -0.00001 0.00567 0.00487 0.01105 3.13237 D15 3.12095 -0.00015 0.01742 -0.00371 0.01342 3.13437 D16 -0.04001 -0.00007 0.02320 0.00144 0.02498 -0.01503 D17 -1.84549 -0.00002 0.09684 0.00058 0.09734 -1.74815 D18 2.35838 0.00013 0.09230 0.00075 0.09355 2.45192 D19 0.23880 -0.00014 0.08335 -0.00087 0.08274 0.32154 D20 1.31599 0.00005 0.07888 0.00402 0.08326 1.39926 D21 -0.76333 0.00019 0.07434 0.00419 0.07947 -0.68386 D22 -2.88290 -0.00007 0.06539 0.00256 0.06867 -2.81424 D23 0.00961 0.00008 -0.00105 0.00131 0.00043 0.01005 D24 -3.12800 0.00002 -0.00013 -0.00043 -0.00052 -3.12852 D25 -3.11331 0.00000 -0.00738 -0.00368 -0.01090 -3.12422 D26 0.03226 -0.00006 -0.00646 -0.00541 -0.01185 0.02041 D27 2.56087 -0.00001 -0.16728 -0.01520 -0.18376 2.37711 D28 0.47806 -0.00032 -0.18483 -0.01840 -0.20439 0.27367 D29 -1.58260 -0.00020 -0.17535 -0.01772 -0.19314 -1.77574 D30 -0.59988 0.00007 -0.16126 -0.01010 -0.17225 -0.77213 D31 -2.68268 -0.00024 -0.17881 -0.01331 -0.19288 -2.87556 D32 1.53983 -0.00013 -0.16933 -0.01263 -0.18162 1.35821 D33 -0.00971 -0.00002 0.00064 -0.00100 -0.00046 -0.01017 D34 3.13986 -0.00006 -0.00142 -0.00052 -0.00203 3.13783 D35 3.12792 0.00003 -0.00028 0.00073 0.00048 3.12840 D36 -0.00569 0.00000 -0.00234 0.00121 -0.00109 -0.00679 D37 1.03590 -0.00030 -0.03764 0.00429 -0.03305 1.00285 D38 -1.00132 -0.00014 -0.02969 0.00637 -0.02306 -1.02438 D39 -1.07358 -0.00021 -0.03954 0.00514 -0.03401 -1.10760 D40 -3.11080 -0.00004 -0.03159 0.00722 -0.02402 -3.13482 D41 -3.09618 -0.00011 -0.03234 0.00539 -0.02674 -3.12292 D42 1.14979 0.00005 -0.02440 0.00747 -0.01675 1.13304 D43 0.03762 0.00013 0.23223 0.02965 0.26118 0.29880 D44 -2.11831 0.00002 0.23116 0.02753 0.25833 -1.85999 D45 2.16569 0.00003 0.23030 0.02837 0.25745 2.42314 D46 -0.71510 0.00017 -0.12222 -0.02201 -0.14320 -0.85830 D47 1.24139 0.00003 -0.12284 -0.02277 -0.14503 1.09636 Item Value Threshold Converged? Maximum Force 0.003159 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.355030 0.001800 NO RMS Displacement 0.084965 0.001200 NO Predicted change in Energy=-6.320233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007277 -0.944669 -0.109425 2 6 0 -1.740387 -1.514747 -0.000607 3 6 0 -0.603924 -0.701666 0.163869 4 6 0 -0.749997 0.694620 0.209800 5 6 0 -2.032271 1.259942 0.088732 6 6 0 -3.154636 0.447960 -0.063698 7 1 0 1.058390 -1.376821 1.339586 8 1 0 -3.882791 -1.579782 -0.235301 9 1 0 -1.627257 -2.596423 -0.046901 10 6 0 0.739578 -1.327523 0.279902 11 6 0 0.403517 1.639721 0.393761 12 1 0 -2.150534 2.342937 0.111330 13 1 0 -4.143579 0.893656 -0.153163 14 1 0 0.328941 2.505828 -0.298978 15 16 0 1.970747 -0.333119 -0.639304 16 8 0 1.710869 1.099560 0.179619 17 1 0 0.453144 2.007951 1.441335 18 1 0 0.749064 -2.366957 -0.096314 19 8 0 1.531023 -0.270132 -2.031541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393499 0.000000 3 C 2.431017 1.407018 0.000000 4 C 2.807932 2.430318 1.404657 0.000000 5 C 2.418720 2.791429 2.427700 1.406582 0.000000 6 C 1.401149 2.419979 2.807054 2.432680 1.393647 7 H 4.337745 3.106170 2.145095 2.972801 4.250804 8 H 1.088917 2.156202 3.417805 3.896848 3.404916 9 H 2.153290 1.088561 2.163732 3.415618 3.879946 10 C 3.786432 2.502791 1.486660 2.512531 3.796665 11 C 4.308802 3.834386 2.559274 1.502548 2.484016 12 H 3.404569 3.881041 3.415314 2.165214 1.089667 13 H 2.161605 3.405733 3.895474 3.418737 2.156455 14 H 4.803354 4.531685 3.372312 2.168741 2.697754 15 S 5.043360 3.946732 2.722103 3.029797 4.369443 16 O 5.150079 4.333388 2.933075 2.494142 3.747676 17 H 4.805968 4.393197 3.176687 2.165425 2.926831 18 H 4.016612 2.633019 2.161357 3.422593 4.574326 19 O 4.974505 4.046713 3.092580 3.340271 4.419701 6 7 8 9 10 6 C 0.000000 7 H 4.800897 0.000000 8 H 2.161341 5.190061 0.000000 9 H 3.406088 3.259214 2.481227 0.000000 10 C 4.293635 1.107701 4.657828 2.705331 0.000000 11 C 3.780213 3.228462 5.397532 4.718384 2.988384 12 H 2.151695 5.063833 4.302161 4.969520 4.674767 13 H 1.088420 5.868888 2.488504 4.303931 5.382045 14 H 4.052837 4.276909 5.868131 5.470213 3.898501 15 S 5.216412 2.416137 5.998441 4.291750 1.830180 16 O 4.914969 2.811355 6.216113 4.985448 2.616142 17 H 4.208892 3.439965 5.872246 5.267180 3.543496 18 H 4.812867 1.771401 4.700324 2.387886 1.105464 19 O 5.132588 3.579475 5.852440 4.396039 2.662186 11 12 13 14 15 11 C 0.000000 12 H 2.664105 0.000000 13 H 4.640239 2.478427 0.000000 14 H 1.111571 2.518469 4.756448 0.000000 15 S 2.723148 4.970884 6.255101 3.297115 0.000000 16 O 1.430664 4.057226 5.867512 2.028884 1.670551 17 H 1.111516 2.942834 4.991387 1.814386 3.480343 18 H 4.051302 5.534789 5.879863 4.895060 2.433894 19 O 3.286473 4.997389 6.089649 3.486077 1.461385 16 17 18 19 16 O 0.000000 17 H 1.999744 0.000000 18 H 3.608039 4.646693 0.000000 19 O 2.607226 4.290962 2.958587 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872244 -0.892688 0.148581 2 6 0 1.649096 -1.431934 -0.245074 3 6 0 0.524804 -0.602789 -0.412957 4 6 0 0.637426 0.776635 -0.173026 5 6 0 1.874222 1.308878 0.233822 6 6 0 2.986212 0.483107 0.388202 7 1 0 -0.937939 -1.041637 -1.919353 8 1 0 3.738739 -1.539858 0.275456 9 1 0 1.560384 -2.502593 -0.420531 10 6 0 -0.771637 -1.195436 -0.835060 11 6 0 -0.504653 1.739086 -0.337327 12 1 0 1.964672 2.376309 0.433282 13 1 0 3.940360 0.903859 0.700016 14 1 0 -0.551333 2.457045 0.509991 15 16 0 -2.145918 -0.395212 0.070783 16 8 0 -1.813752 1.167540 -0.417287 17 1 0 -0.417674 2.300512 -1.292681 18 1 0 -0.804971 -2.287577 -0.667228 19 8 0 -1.906728 -0.599018 1.497982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0258731 0.7701898 0.6452996 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0468759887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.015710 0.004119 0.000305 Ang= 1.86 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) = -0.775045714230E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092647 0.000539848 -0.000034179 2 6 0.000121713 0.000078942 0.000012518 3 6 0.000329171 -0.000557785 0.000067049 4 6 -0.001101828 0.001215329 0.000367416 5 6 0.000376134 -0.000288522 0.000030833 6 6 -0.000043211 -0.000566015 -0.000081791 7 1 0.000045210 -0.000032579 -0.000139499 8 1 0.000049372 -0.000019694 0.000024906 9 1 -0.000081565 -0.000014336 0.000021159 10 6 -0.000179732 -0.000849832 -0.000125162 11 6 -0.000048217 0.000172934 -0.000774610 12 1 -0.000018158 -0.000023094 0.000063001 13 1 0.000069334 0.000012492 -0.000003764 14 1 -0.000001128 -0.000159184 0.000088309 15 16 -0.000188399 -0.001332774 -0.001588158 16 8 0.000361730 0.001400776 0.001001627 17 1 -0.000020175 0.000048763 0.000002233 18 1 0.000094735 0.000176565 0.000107362 19 8 0.000327659 0.000198167 0.000960748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588158 RMS 0.000498421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001545047 RMS 0.000256726 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -2.62D-04 DEPred=-6.32D-05 R= 4.14D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-01 DXNew= 4.0363D+00 2.1388D+00 Trust test= 4.14D+00 RLast= 7.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00718 0.01437 0.01584 0.01670 Eigenvalues --- 0.02074 0.02095 0.02116 0.02119 0.02121 Eigenvalues --- 0.02187 0.04363 0.05869 0.06096 0.06955 Eigenvalues --- 0.07105 0.09758 0.10997 0.12198 0.12401 Eigenvalues --- 0.14542 0.16000 0.16000 0.16006 0.16244 Eigenvalues --- 0.21160 0.21889 0.22002 0.22628 0.23132 Eigenvalues --- 0.24379 0.24887 0.31705 0.32303 0.32784 Eigenvalues --- 0.32906 0.33157 0.34839 0.34908 0.34945 Eigenvalues --- 0.35048 0.35777 0.37049 0.40124 0.41856 Eigenvalues --- 0.43976 0.45061 0.46371 0.47912 0.61527 Eigenvalues --- 1.01281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.30483197D-05. DidBck=F Rises=F En-DIIS coefs: 0.85268 0.00000 0.00000 0.00000 0.14732 Iteration 1 RMS(Cart)= 0.12099577 RMS(Int)= 0.21066837 Iteration 2 RMS(Cart)= 0.10217373 RMS(Int)= 0.14062795 Iteration 3 RMS(Cart)= 0.07483817 RMS(Int)= 0.07798939 Iteration 4 RMS(Cart)= 0.06353482 RMS(Int)= 0.03332619 Iteration 5 RMS(Cart)= 0.02505025 RMS(Int)= 0.02660658 Iteration 6 RMS(Cart)= 0.00128149 RMS(Int)= 0.02658756 Iteration 7 RMS(Cart)= 0.00005434 RMS(Int)= 0.02658752 Iteration 8 RMS(Cart)= 0.00000355 RMS(Int)= 0.02658752 Iteration 9 RMS(Cart)= 0.00000014 RMS(Int)= 0.02658752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63333 -0.00001 0.00109 -0.01164 -0.00341 2.62992 R2 2.64779 -0.00052 -0.00092 0.00939 0.01932 2.66711 R3 2.05775 -0.00003 0.00011 -0.00070 -0.00059 2.05716 R4 2.65888 -0.00008 -0.00150 0.01642 0.01129 2.67017 R5 2.05708 0.00000 -0.00008 0.00081 0.00072 2.05781 R6 2.65442 0.00095 0.00165 -0.01446 -0.02193 2.63249 R7 2.80938 0.00016 -0.00070 0.01039 0.03602 2.84540 R8 2.65806 -0.00044 -0.00202 0.01890 0.00973 2.66778 R9 2.83940 0.00029 -0.00120 0.01376 -0.01126 2.82814 R10 2.63361 0.00005 0.00117 -0.01272 -0.00787 2.62574 R11 2.05917 -0.00002 -0.00007 0.00030 0.00023 2.05941 R12 2.05682 -0.00006 0.00000 0.00039 0.00038 2.05720 R13 2.09325 -0.00012 -0.00086 0.01382 0.01296 2.10621 R14 3.45854 0.00018 0.00379 -0.03952 -0.01410 3.44444 R15 2.08902 -0.00020 -0.00114 0.01337 0.01223 2.10125 R16 2.10057 -0.00018 -0.00100 0.00848 0.00748 2.10805 R17 2.70356 0.00038 0.00135 -0.03476 -0.05804 2.64553 R18 2.10046 0.00002 -0.00045 0.00509 0.00465 2.10511 R19 3.15688 0.00155 0.00156 0.06175 0.05663 3.21351 R20 2.76162 -0.00101 -0.00116 -0.00849 -0.00964 2.75198 A1 2.09402 0.00009 0.00054 -0.00448 0.00110 2.09512 A2 2.09600 -0.00009 -0.00070 0.00966 0.00643 2.10243 A3 2.09315 0.00000 0.00016 -0.00515 -0.00752 2.08563 A4 2.10255 0.00006 -0.00077 0.01031 -0.00018 2.10237 A5 2.09171 -0.00011 -0.00004 0.00038 0.00518 2.09689 A6 2.08892 0.00005 0.00081 -0.01066 -0.00500 2.08392 A7 2.08778 -0.00023 0.00004 -0.00671 -0.00782 2.07995 A8 2.08953 -0.00019 0.00404 -0.04819 -0.00386 2.08567 A9 2.10586 0.00042 -0.00416 0.05520 0.01050 2.11636 A10 2.08461 -0.00010 0.00083 -0.00337 0.01839 2.10300 A11 2.15247 -0.00016 -0.00878 0.07414 -0.02416 2.12830 A12 2.04608 0.00026 0.00795 -0.07036 0.00455 2.05063 A13 2.10531 0.00009 -0.00086 0.00754 -0.00995 2.09535 A14 2.09048 -0.00003 0.00064 -0.00990 -0.00094 2.08954 A15 2.08740 -0.00006 0.00022 0.00235 0.01088 2.09828 A16 2.09204 0.00009 0.00021 -0.00323 -0.00149 2.09055 A17 2.09425 0.00000 0.00027 -0.00586 -0.00636 2.08789 A18 2.09688 -0.00009 -0.00048 0.00912 0.00786 2.10474 A19 1.93211 0.00011 0.00294 -0.03787 -0.03353 1.89857 A20 1.91770 -0.00025 -0.00621 0.10566 0.07664 1.99434 A21 1.95738 0.00016 0.00176 -0.02570 -0.01406 1.94333 A22 1.88709 -0.00006 0.00130 -0.02699 -0.02105 1.86604 A23 1.85590 -0.00007 -0.00004 -0.01117 -0.01440 1.84150 A24 1.91153 0.00011 0.00042 -0.00865 0.00054 1.91207 A25 1.94152 -0.00002 0.00430 -0.04235 -0.02445 1.91708 A26 2.03278 0.00020 -0.00484 -0.00387 -0.13924 1.89354 A27 1.93697 -0.00009 0.00003 0.01086 0.05658 1.99355 A28 1.83611 0.00006 -0.00521 0.09129 0.11957 1.95568 A29 1.90945 0.00001 -0.00062 -0.00049 -0.00803 1.90142 A30 1.79810 -0.00016 0.00626 -0.05221 0.00292 1.80102 A31 1.68617 0.00033 0.00479 -0.04539 -0.10670 1.57947 A32 1.87495 0.00019 -0.00076 0.01867 0.00149 1.87644 A33 1.96410 -0.00033 -0.00029 -0.03478 -0.02480 1.93930 A34 2.14044 -0.00046 0.00181 -0.11601 -0.22990 1.91053 D1 0.00701 0.00000 0.00037 -0.00620 -0.00638 0.00063 D2 -3.13040 0.00001 0.00074 -0.01294 -0.01441 3.13837 D3 -3.14025 0.00000 0.00025 0.00080 0.00166 -3.13859 D4 0.00552 0.00001 0.00061 -0.00594 -0.00637 -0.00084 D5 0.00160 -0.00001 -0.00050 0.00192 0.00258 0.00418 D6 3.13679 -0.00001 -0.00089 0.00657 0.00630 -3.14009 D7 -3.13433 -0.00001 -0.00037 -0.00512 -0.00543 -3.13976 D8 0.00086 -0.00001 -0.00076 -0.00047 -0.00172 -0.00086 D9 -0.00707 0.00001 0.00040 0.00520 0.00405 -0.00302 D10 3.14028 0.00009 0.00490 -0.05360 -0.05364 3.08664 D11 3.13035 0.00000 0.00003 0.01195 0.01204 -3.14079 D12 -0.00549 0.00008 0.00453 -0.04684 -0.04564 -0.05113 D13 -0.00142 -0.00001 -0.00105 0.00008 0.00206 0.00064 D14 3.13237 0.00008 -0.00118 0.06299 0.06492 -3.08590 D15 3.13437 -0.00010 -0.00542 0.05909 0.06074 -3.08808 D16 -0.01503 0.00000 -0.00555 0.12200 0.12360 0.10857 D17 -1.74815 -0.00005 -0.02821 0.42496 0.39579 -1.35236 D18 2.45192 0.00011 -0.02766 0.41487 0.39552 2.84745 D19 0.32154 0.00004 -0.02503 0.36876 0.34819 0.66973 D20 1.39926 0.00003 -0.02376 0.36576 0.33693 1.73618 D21 -0.68386 0.00020 -0.02320 0.35567 0.33666 -0.34720 D22 -2.81424 0.00012 -0.02058 0.30955 0.28933 -2.52491 D23 0.01005 0.00001 0.00093 -0.00434 -0.00588 0.00417 D24 -3.12852 0.00000 0.00092 -0.00242 -0.00229 -3.13081 D25 -3.12422 -0.00009 0.00113 -0.06408 -0.06588 3.09309 D26 0.02041 -0.00009 0.00112 -0.06216 -0.06229 -0.04188 D27 2.37711 -0.00009 0.06092 -0.83134 -0.78615 1.59095 D28 0.27367 -0.00030 0.06804 -0.91684 -0.82579 -0.55211 D29 -1.77574 -0.00015 0.06320 -0.85386 -0.77435 -2.55009 D30 -0.77213 0.00001 0.06076 -0.76946 -0.72503 -1.49716 D31 -2.87556 -0.00020 0.06788 -0.85496 -0.76467 2.64296 D32 1.35821 -0.00006 0.06304 -0.79197 -0.71323 0.64498 D33 -0.01017 0.00001 -0.00015 0.00337 0.00362 -0.00655 D34 3.13783 0.00000 0.00023 -0.00123 -0.00008 3.13775 D35 3.12840 0.00001 -0.00014 0.00143 -0.00001 3.12839 D36 -0.00679 0.00001 0.00025 -0.00317 -0.00371 -0.01049 D37 1.00285 -0.00014 0.00022 -0.15552 -0.17323 0.82961 D38 -1.02438 0.00002 -0.00121 -0.10460 -0.10712 -1.13149 D39 -1.10760 -0.00009 -0.00044 -0.15585 -0.16439 -1.27199 D40 -3.13482 0.00008 -0.00188 -0.10493 -0.09827 3.05009 D41 -3.12292 -0.00004 -0.00135 -0.12319 -0.13644 3.02382 D42 1.13304 0.00013 -0.00278 -0.07227 -0.07033 1.06272 D43 0.29880 0.00014 -0.09771 1.14916 1.00050 1.29930 D44 -1.85999 -0.00001 -0.09633 1.13547 1.03976 -0.82022 D45 2.42314 0.00003 -0.09605 1.12256 0.99700 -2.86305 D46 -0.85830 -0.00015 0.06233 -0.62145 -0.50074 -1.35904 D47 1.09636 0.00014 0.06378 -0.63312 -0.55261 0.54375 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 1.182220 0.001800 NO RMS Displacement 0.342701 0.001200 NO Predicted change in Energy=-7.118307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.049110 -0.946030 0.010144 2 6 0 -1.780752 -1.518496 -0.008904 3 6 0 -0.627169 -0.706489 0.071368 4 6 0 -0.774800 0.675469 0.166230 5 6 0 -2.060119 1.259128 0.182882 6 6 0 -3.190687 0.454714 0.109400 7 1 0 0.907215 -1.741617 1.150336 8 1 0 -3.937943 -1.571771 -0.048882 9 1 0 -1.669657 -2.599261 -0.082413 10 6 0 0.732144 -1.352263 0.120777 11 6 0 0.403294 1.598269 0.183943 12 1 0 -2.160844 2.342341 0.247292 13 1 0 -4.186070 0.895243 0.125136 14 1 0 0.650915 1.916140 -0.856274 15 16 0 2.111818 -0.224078 -0.261332 16 8 0 1.473617 0.940107 0.801276 17 1 0 0.264046 2.505128 0.815731 18 1 0 0.782523 -2.240871 -0.545734 19 8 0 1.964198 0.194673 -1.648276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391694 0.000000 3 C 2.434528 1.412994 0.000000 4 C 2.797518 2.419936 1.393055 0.000000 5 C 2.422945 2.798217 2.435043 1.411730 0.000000 6 C 1.411375 2.428059 2.814510 2.426618 1.389484 7 H 4.193507 2.935777 2.142427 3.104826 4.329608 8 H 1.088605 2.158219 3.424091 3.886108 3.404985 9 H 2.155140 1.088944 2.166337 3.403887 3.887159 10 C 3.804622 2.521724 1.505721 2.526784 3.823604 11 C 4.292174 3.810704 2.527140 1.496589 2.486649 12 H 3.414475 3.887952 3.417379 2.169367 1.089792 13 H 2.167068 3.410228 3.903103 3.418590 2.157641 14 H 4.757403 4.292757 3.061405 2.148823 2.976780 15 S 5.218246 4.109907 2.800974 3.053613 4.449976 16 O 4.963714 4.158369 2.767191 2.351317 3.601593 17 H 4.851439 4.588111 3.415088 2.201977 2.711966 18 H 4.082527 2.716687 2.173102 3.381891 4.567438 19 O 5.402297 4.432509 3.237970 3.320498 4.547673 6 7 8 9 10 6 C 0.000000 7 H 4.764475 0.000000 8 H 2.165660 4.994249 0.000000 9 H 3.417175 2.982531 2.490378 0.000000 10 C 4.319016 1.114558 4.678320 2.713842 0.000000 11 C 3.772264 3.513216 5.380492 4.689065 2.969473 12 H 2.154700 5.187214 4.308837 4.976887 4.694197 13 H 1.088623 5.826287 2.485560 4.311260 5.407414 14 H 4.222109 4.179875 5.820225 5.135441 3.412284 15 S 5.358615 2.397248 6.201694 4.469123 1.822720 16 O 4.740256 2.763023 6.026382 4.815413 2.503561 17 H 4.079005 4.308186 5.918224 5.531786 3.947345 18 H 4.845800 1.772415 4.793470 2.521169 1.111935 19 O 5.452512 3.563518 6.365033 4.843851 2.653397 11 12 13 14 15 11 C 0.000000 12 H 2.670667 0.000000 13 H 4.643271 2.492099 0.000000 14 H 1.115531 3.050491 5.040022 0.000000 15 S 2.537374 5.010074 6.408247 2.658707 0.000000 16 O 1.399952 3.934776 5.700108 2.092116 1.700518 17 H 1.113974 2.495939 4.782488 1.814435 3.467403 18 H 3.926225 5.504374 5.913729 4.170671 2.432153 19 O 2.786311 5.022114 6.439067 2.305521 1.456283 16 17 18 19 16 O 0.000000 17 H 1.978019 0.000000 18 H 3.522878 4.964565 0.000000 19 O 2.607038 3.781541 2.922984 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.975278 -0.823707 0.123453 2 6 0 1.745000 -1.447559 -0.061044 3 6 0 0.561792 -0.681904 -0.162738 4 6 0 0.641202 0.705948 -0.072385 5 6 0 1.887473 1.341312 0.117626 6 6 0 3.048067 0.583060 0.211122 7 1 0 -0.798284 -1.636227 -1.515312 8 1 0 3.887222 -1.413376 0.199011 9 1 0 1.687297 -2.532661 -0.131914 10 6 0 -0.747999 -1.373594 -0.433307 11 6 0 -0.578706 1.572412 -0.101415 12 1 0 1.933835 2.427243 0.196684 13 1 0 4.014127 1.064094 0.354069 14 1 0 -0.945468 1.744815 0.937899 15 16 0 -2.219208 -0.362948 -0.063922 16 8 0 -1.544396 0.952865 -0.903581 17 1 0 -0.428046 2.557240 -0.599767 18 1 0 -0.814819 -2.340951 0.110894 19 8 0 -2.233252 -0.117718 1.371496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2365362 0.7403684 0.6260559 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 345.1439930338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997874 0.063193 0.015920 0.000089 Ang= 7.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.707441538861E-01 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750878 0.006073752 0.000463192 2 6 0.002157289 0.000515599 0.000504162 3 6 0.007089237 -0.010649180 0.001416988 4 6 -0.015223005 0.010294466 -0.003543460 5 6 0.001230381 -0.003111934 -0.000639119 6 6 -0.000547391 -0.006864369 -0.000500151 7 1 -0.000725617 0.001099032 -0.001694169 8 1 0.000540731 -0.000028126 -0.000159087 9 1 -0.000422415 0.000505833 -0.000143619 10 6 -0.007199832 -0.010392776 -0.002537085 11 6 -0.015700471 0.016441242 0.002105095 12 1 -0.000052058 -0.000738820 0.000285746 13 1 0.000557505 -0.000141812 0.000020406 14 1 0.000781895 0.002896896 -0.000007444 15 16 0.003058987 -0.018978458 0.011238320 16 8 0.026467710 0.005359363 0.001558422 17 1 -0.002132397 -0.001041645 -0.001454724 18 1 -0.001396053 0.002966507 0.000876198 19 8 0.000764624 0.005794430 -0.007789671 ------------------------------------------------------------------- Cartesian Forces: Max 0.026467710 RMS 0.006834604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026158748 RMS 0.004351258 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 6.76D-03 DEPred=-7.12D-03 R=-9.50D-01 Trust test=-9.50D-01 RLast= 2.86D+00 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61997. Iteration 1 RMS(Cart)= 0.11067835 RMS(Int)= 0.09955764 Iteration 2 RMS(Cart)= 0.07705621 RMS(Int)= 0.03531185 Iteration 3 RMS(Cart)= 0.04220385 RMS(Int)= 0.00678895 Iteration 4 RMS(Cart)= 0.00183935 RMS(Int)= 0.00658034 Iteration 5 RMS(Cart)= 0.00000463 RMS(Int)= 0.00658034 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00658034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62992 -0.00172 0.00211 0.00000 0.00045 2.63037 R2 2.66711 -0.00638 -0.01198 0.00000 -0.01457 2.65254 R3 2.05716 -0.00042 0.00037 0.00000 0.00037 2.05753 R4 2.67017 -0.00327 -0.00700 0.00000 -0.00610 2.66407 R5 2.05781 -0.00054 -0.00045 0.00000 -0.00045 2.05736 R6 2.63249 0.01376 0.01359 0.00000 0.01625 2.64874 R7 2.84540 -0.00335 -0.02233 0.00000 -0.02763 2.81777 R8 2.66778 -0.00253 -0.00603 0.00000 -0.00439 2.66340 R9 2.82814 0.01198 0.00698 0.00000 0.01219 2.84033 R10 2.62574 0.00074 0.00488 0.00000 0.00396 2.62971 R11 2.05941 -0.00071 -0.00015 0.00000 -0.00015 2.05926 R12 2.05720 -0.00057 -0.00024 0.00000 -0.00024 2.05696 R13 2.10621 -0.00206 -0.00803 0.00000 -0.00803 2.09818 R14 3.44444 0.00426 0.00874 0.00000 0.00441 3.44885 R15 2.10125 -0.00296 -0.00758 0.00000 -0.00758 2.09367 R16 2.10805 0.00101 -0.00464 0.00000 -0.00464 2.10341 R17 2.64553 0.02616 0.03598 0.00000 0.04134 2.68687 R18 2.10511 -0.00141 -0.00288 0.00000 -0.00288 2.10223 R19 3.21351 0.01046 -0.03511 0.00000 -0.03495 3.17857 R20 2.75198 0.00901 0.00598 0.00000 0.00598 2.75795 A1 2.09512 0.00174 -0.00068 0.00000 -0.00181 2.09331 A2 2.10243 -0.00122 -0.00398 0.00000 -0.00342 2.09901 A3 2.08563 -0.00052 0.00466 0.00000 0.00523 2.09086 A4 2.10237 0.00097 0.00011 0.00000 0.00255 2.10492 A5 2.09689 -0.00087 -0.00321 0.00000 -0.00443 2.09246 A6 2.08392 -0.00010 0.00310 0.00000 0.00188 2.08580 A7 2.07995 -0.00170 0.00485 0.00000 0.00481 2.08476 A8 2.08567 -0.00676 0.00239 0.00000 -0.00776 2.07791 A9 2.11636 0.00843 -0.00651 0.00000 0.00404 2.12040 A10 2.10300 -0.00303 -0.01140 0.00000 -0.01621 2.08679 A11 2.12830 -0.00280 0.01498 0.00000 0.03626 2.16457 A12 2.05063 0.00582 -0.00282 0.00000 -0.01890 2.03174 A13 2.09535 0.00077 0.00617 0.00000 0.01009 2.10545 A14 2.08954 -0.00027 0.00059 0.00000 -0.00138 2.08816 A15 2.09828 -0.00050 -0.00675 0.00000 -0.00870 2.08957 A16 2.09055 0.00125 0.00092 0.00000 0.00055 2.09110 A17 2.08789 -0.00052 0.00394 0.00000 0.00413 2.09202 A18 2.10474 -0.00072 -0.00488 0.00000 -0.00469 2.10005 A19 1.89857 -0.00151 0.02079 0.00000 0.02053 1.91911 A20 1.99434 0.00084 -0.04751 0.00000 -0.04235 1.95199 A21 1.94333 -0.00037 0.00871 0.00000 0.00647 1.94980 A22 1.86604 -0.00046 0.01305 0.00000 0.01311 1.87916 A23 1.84150 0.00072 0.00893 0.00000 0.00959 1.85109 A24 1.91207 0.00074 -0.00033 0.00000 -0.00339 1.90869 A25 1.91708 -0.00115 0.01516 0.00000 0.00809 1.92516 A26 1.89354 -0.00287 0.08632 0.00000 0.12019 2.01373 A27 1.99355 0.00223 -0.03508 0.00000 -0.04394 1.94961 A28 1.95568 -0.00093 -0.07413 0.00000 -0.08401 1.87167 A29 1.90142 -0.00119 0.00498 0.00000 0.00745 1.90887 A30 1.80102 0.00416 -0.00181 0.00000 -0.01310 1.78792 A31 1.57947 0.00418 0.06615 0.00000 0.08250 1.66197 A32 1.87644 0.00001 -0.00092 0.00000 0.00146 1.87790 A33 1.93930 -0.00450 0.01538 0.00000 0.01318 1.95248 A34 1.91053 0.00485 0.14253 0.00000 0.17576 2.08629 D1 0.00063 -0.00015 0.00396 0.00000 0.00385 0.00448 D2 3.13837 -0.00033 0.00894 0.00000 0.00936 -3.13545 D3 -3.13859 0.00003 -0.00103 0.00000 -0.00130 -3.13989 D4 -0.00084 -0.00016 0.00395 0.00000 0.00421 0.00337 D5 0.00418 0.00035 -0.00160 0.00000 -0.00195 0.00223 D6 -3.14009 0.00018 -0.00390 0.00000 -0.00387 3.13923 D7 -3.13976 0.00017 0.00337 0.00000 0.00317 -3.13659 D8 -0.00086 0.00000 0.00106 0.00000 0.00125 0.00040 D9 -0.00302 -0.00042 -0.00251 0.00000 -0.00183 -0.00484 D10 3.08664 -0.00076 0.03325 0.00000 0.03430 3.12094 D11 -3.14079 -0.00023 -0.00747 0.00000 -0.00730 3.13509 D12 -0.05113 -0.00057 0.02830 0.00000 0.02883 -0.02231 D13 0.00064 0.00079 -0.00128 0.00000 -0.00208 -0.00144 D14 -3.08590 0.00071 -0.04025 0.00000 -0.04206 -3.12796 D15 -3.08808 0.00161 -0.03766 0.00000 -0.03876 -3.12683 D16 0.10857 0.00153 -0.07663 0.00000 -0.07874 0.02983 D17 -1.35236 0.00044 -0.24538 0.00000 -0.24553 -1.59789 D18 2.84745 0.00156 -0.24521 0.00000 -0.24893 2.59851 D19 0.66973 0.00020 -0.21587 0.00000 -0.21724 0.45249 D20 1.73618 -0.00022 -0.20889 0.00000 -0.20862 1.52756 D21 -0.34720 0.00089 -0.20872 0.00000 -0.21202 -0.55922 D22 -2.52491 -0.00046 -0.17937 0.00000 -0.18033 -2.70525 D23 0.00417 -0.00061 0.00365 0.00000 0.00400 0.00817 D24 -3.13081 -0.00036 0.00142 0.00000 0.00124 -3.12957 D25 3.09309 -0.00078 0.04084 0.00000 0.04272 3.13582 D26 -0.04188 -0.00053 0.03862 0.00000 0.03996 -0.00193 D27 1.59095 0.00032 0.48739 0.00000 0.49168 2.08263 D28 -0.55211 0.00405 0.51197 0.00000 0.51094 -0.04117 D29 -2.55009 -0.00052 0.48008 0.00000 0.47646 -2.07364 D30 -1.49716 0.00050 0.44950 0.00000 0.45283 -1.04432 D31 2.64296 0.00423 0.47407 0.00000 0.47210 3.11506 D32 0.64498 -0.00034 0.44219 0.00000 0.43761 1.08259 D33 -0.00655 0.00002 -0.00224 0.00000 -0.00202 -0.00858 D34 3.13775 0.00019 0.00005 0.00000 -0.00011 3.13764 D35 3.12839 -0.00023 0.00000 0.00000 0.00077 3.12916 D36 -0.01049 -0.00006 0.00230 0.00000 0.00268 -0.00781 D37 0.82961 -0.00363 0.10740 0.00000 0.11193 0.94155 D38 -1.13149 -0.00031 0.06641 0.00000 0.06727 -1.06423 D39 -1.27199 -0.00192 0.10192 0.00000 0.10340 -1.16859 D40 3.05009 0.00139 0.06093 0.00000 0.05873 3.10882 D41 3.02382 -0.00288 0.08459 0.00000 0.08691 3.11074 D42 1.06272 0.00043 0.04360 0.00000 0.04225 1.10496 D43 1.29930 -0.00895 -0.62029 0.00000 -0.61484 0.68446 D44 -0.82022 -0.00496 -0.64463 0.00000 -0.64766 -1.46789 D45 -2.86305 -0.00551 -0.61811 0.00000 -0.61357 2.80657 D46 -1.35904 0.00673 0.31044 0.00000 0.29949 -1.05954 D47 0.54375 0.00782 0.34260 0.00000 0.33985 0.88359 Item Value Threshold Converged? Maximum Force 0.026159 0.000450 NO RMS Force 0.004351 0.000300 NO Maximum Displacement 0.835828 0.001800 NO RMS Displacement 0.217805 0.001200 NO Predicted change in Energy=-7.541604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022714 -0.946430 -0.063328 2 6 0 -1.754544 -1.517104 -0.003703 3 6 0 -0.608506 -0.706967 0.129410 4 6 0 -0.752990 0.685628 0.196012 5 6 0 -2.040317 1.255275 0.127258 6 6 0 -3.167188 0.448162 0.003861 7 1 0 0.994483 -1.540115 1.279443 8 1 0 -3.904213 -1.577452 -0.164578 9 1 0 -1.642982 -2.598527 -0.061660 10 6 0 0.731043 -1.356098 0.216655 11 6 0 0.396985 1.645385 0.320721 12 1 0 -2.153269 2.338370 0.167579 13 1 0 -4.159307 0.893277 -0.045104 14 1 0 0.422041 2.333830 -0.553552 15 16 0 2.040716 -0.310155 -0.505545 16 8 0 1.682439 1.046307 0.422279 17 1 0 0.335630 2.241396 1.258032 18 1 0 0.738929 -2.347826 -0.277215 19 8 0 1.716382 -0.106619 -1.913864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391933 0.000000 3 C 2.433699 1.409768 0.000000 4 C 2.807582 2.427967 1.401654 0.000000 5 C 2.418457 2.790144 2.429091 1.409409 0.000000 6 C 1.403664 2.420307 2.810150 2.433447 1.391581 7 H 4.277075 3.033834 2.141561 3.030086 4.283894 8 H 1.088798 2.156525 3.421383 3.896378 3.403472 9 H 2.152461 1.088706 2.164405 3.412353 3.878834 10 C 3.786411 2.500525 1.491098 2.524168 3.808897 11 C 4.308055 3.838706 2.565380 1.503040 2.475895 12 H 3.405754 3.879819 3.414942 2.166367 1.089715 13 H 2.162567 3.405075 3.898645 3.421148 2.156588 14 H 4.781920 4.457527 3.282516 2.158498 2.773083 15 S 5.122375 4.014047 2.752999 3.047713 4.416541 16 O 5.132765 4.308757 2.899684 2.472368 3.740270 17 H 4.815257 4.481866 3.295151 2.175636 2.810019 18 H 4.019903 2.642408 2.161791 3.413445 4.568385 19 O 5.156433 4.205415 3.152855 3.343207 4.487062 6 7 8 9 10 6 C 0.000000 7 H 4.785380 0.000000 8 H 2.162104 5.107232 0.000000 9 H 3.407317 3.142454 2.483214 0.000000 10 C 4.300795 1.110307 4.656172 2.693898 0.000000 11 C 3.773204 3.379876 5.396527 4.724243 3.021808 12 H 2.151213 5.117347 4.302301 4.968490 4.687298 13 H 1.088497 5.851272 2.486735 4.304052 5.389224 14 H 4.092556 4.323773 5.845160 5.369769 3.782098 15 S 5.287419 2.406987 6.088061 4.359279 1.825051 16 O 4.904256 2.810266 6.199935 4.957564 2.592101 17 H 4.130177 3.838538 5.880790 5.392712 3.766003 18 H 4.811892 1.772255 4.707965 2.404749 1.107923 19 O 5.275860 3.573970 6.067491 4.574450 2.659174 11 12 13 14 15 11 C 0.000000 12 H 2.647164 0.000000 13 H 4.632418 2.481475 0.000000 14 H 1.113076 2.674373 4.829334 0.000000 15 S 2.684902 5.005725 6.332499 3.100495 0.000000 16 O 1.421830 4.055485 5.862411 2.049040 1.682025 17 H 1.112450 2.719028 4.870323 1.815998 3.539482 18 H 4.052183 5.524770 5.878039 4.700498 2.428762 19 O 3.131086 5.028377 6.246262 3.079213 1.459446 16 17 18 19 16 O 0.000000 17 H 1.985099 0.000000 18 H 3.591607 4.855985 0.000000 19 O 2.605370 4.180978 2.942286 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.918321 -0.871647 0.140470 2 6 0 1.688593 -1.441677 -0.176252 3 6 0 0.540485 -0.636596 -0.321634 4 6 0 0.642987 0.749286 -0.138719 5 6 0 1.890598 1.317037 0.189246 6 6 0 3.020815 0.516302 0.323139 7 1 0 -0.875040 -1.286979 -1.791183 8 1 0 3.801833 -1.498478 0.249882 9 1 0 1.608845 -2.518925 -0.312114 10 6 0 -0.753777 -1.280313 -0.687537 11 6 0 -0.515356 1.700387 -0.251756 12 1 0 1.969452 2.392992 0.342808 13 1 0 3.982617 0.960543 0.572965 14 1 0 -0.674246 2.231931 0.713207 15 16 0 -2.179827 -0.388594 0.021004 16 8 0 -1.755954 1.109157 -0.616399 17 1 0 -0.357860 2.446038 -1.062155 18 1 0 -0.788630 -2.340872 -0.368955 19 8 0 -2.042262 -0.419835 1.473617 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0921928 0.7538719 0.6325264 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8435251220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.023123 0.006045 0.000558 Ang= 2.74 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999178 -0.039215 -0.010228 0.000489 Ang= -4.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777326880028E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242094 0.001800760 0.000076689 2 6 0.001004319 0.000182044 0.000107713 3 6 0.001691330 -0.001861429 0.000233650 4 6 -0.003578926 0.002352873 0.000807883 5 6 0.001112893 -0.000848896 -0.000068586 6 6 -0.000394218 -0.001999932 -0.000248536 7 1 -0.000205146 0.000208926 -0.000589583 8 1 0.000189355 -0.000087820 -0.000021572 9 1 -0.000191746 0.000051368 -0.000026766 10 6 -0.001538248 -0.002704207 -0.000083977 11 6 -0.001944507 0.002115463 -0.001102149 12 1 -0.000081197 -0.000127814 0.000131172 13 1 0.000204799 0.000058918 0.000007938 14 1 0.000243728 0.000064251 0.000412244 15 16 -0.000199020 -0.002663793 0.002512632 16 8 0.004439887 0.001431960 0.000204480 17 1 -0.000202586 -0.000281782 -0.000289146 18 1 -0.000185868 0.000972013 0.000214193 19 8 -0.000122756 0.001337098 -0.002278277 ------------------------------------------------------------------- Cartesian Forces: Max 0.004439887 RMS 0.001320479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003900820 RMS 0.000777485 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 14 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00865 0.01426 0.01586 0.01677 Eigenvalues --- 0.02074 0.02095 0.02115 0.02119 0.02121 Eigenvalues --- 0.02187 0.04409 0.05807 0.06111 0.06942 Eigenvalues --- 0.07116 0.10072 0.10985 0.11975 0.12276 Eigenvalues --- 0.14174 0.16000 0.16000 0.16007 0.16248 Eigenvalues --- 0.20495 0.21361 0.22001 0.22631 0.23369 Eigenvalues --- 0.24435 0.25256 0.32199 0.32580 0.32890 Eigenvalues --- 0.33050 0.33115 0.34782 0.34903 0.34932 Eigenvalues --- 0.35050 0.35628 0.36979 0.40318 0.41795 Eigenvalues --- 0.43990 0.45627 0.47436 0.47918 0.61389 Eigenvalues --- 1.00288 RFO step: Lambda=-2.55075619D-04 EMin= 3.48618852D-04 Quartic linear search produced a step of -0.15144. Iteration 1 RMS(Cart)= 0.02692575 RMS(Int)= 0.00062755 Iteration 2 RMS(Cart)= 0.00049195 RMS(Int)= 0.00048936 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00048936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63037 -0.00011 0.00045 -0.00136 -0.00103 2.62934 R2 2.65254 -0.00175 -0.00072 -0.00141 -0.00231 2.65023 R3 2.05753 -0.00010 0.00003 -0.00031 -0.00028 2.05725 R4 2.66407 -0.00087 -0.00079 0.00106 0.00033 2.66440 R5 2.05736 -0.00007 -0.00004 0.00014 0.00010 2.05745 R6 2.64874 0.00228 0.00086 0.00060 0.00161 2.65035 R7 2.81777 -0.00130 -0.00127 -0.00177 -0.00351 2.81425 R8 2.66340 -0.00109 -0.00081 0.00016 -0.00053 2.66287 R9 2.84033 0.00211 -0.00014 0.00633 0.00662 2.84696 R10 2.62971 0.00042 0.00059 -0.00062 -0.00009 2.62962 R11 2.05926 -0.00011 -0.00001 -0.00012 -0.00014 2.05913 R12 2.05696 -0.00016 -0.00002 -0.00038 -0.00040 2.05656 R13 2.09818 -0.00065 -0.00075 0.00019 -0.00056 2.09762 R14 3.44885 0.00068 0.00147 -0.00489 -0.00382 3.44503 R15 2.09367 -0.00097 -0.00070 0.00022 -0.00049 2.09318 R16 2.10341 -0.00028 -0.00043 0.00077 0.00034 2.10375 R17 2.68687 0.00390 0.00253 0.00099 0.00401 2.69087 R18 2.10223 -0.00038 -0.00027 -0.00059 -0.00086 2.10137 R19 3.17857 0.00169 -0.00328 0.01692 0.01371 3.19228 R20 2.75795 0.00241 0.00055 0.00090 0.00145 2.75941 A1 2.09331 0.00022 0.00011 -0.00014 -0.00012 2.09319 A2 2.09901 -0.00030 -0.00046 -0.00023 -0.00064 2.09837 A3 2.09086 0.00007 0.00035 0.00037 0.00076 2.09162 A4 2.10492 0.00019 -0.00036 0.00108 0.00087 2.10579 A5 2.09246 -0.00029 -0.00011 -0.00130 -0.00149 2.09097 A6 2.08580 0.00010 0.00047 0.00022 0.00062 2.08642 A7 2.08476 -0.00027 0.00046 -0.00098 -0.00048 2.08428 A8 2.07791 -0.00135 0.00176 -0.00818 -0.00706 2.07085 A9 2.12040 0.00162 -0.00220 0.00906 0.00746 2.12786 A10 2.08679 -0.00060 -0.00033 -0.00085 -0.00156 2.08523 A11 2.16457 -0.00061 -0.00183 0.00109 0.00080 2.16537 A12 2.03174 0.00121 0.00217 -0.00039 0.00063 2.03237 A13 2.10545 0.00029 -0.00002 0.00108 0.00134 2.10679 A14 2.08816 -0.00006 0.00035 -0.00074 -0.00053 2.08763 A15 2.08957 -0.00023 -0.00033 -0.00035 -0.00082 2.08876 A16 2.09110 0.00017 0.00014 -0.00015 -0.00003 2.09107 A17 2.09202 0.00006 0.00034 0.00013 0.00048 2.09250 A18 2.10005 -0.00023 -0.00048 0.00003 -0.00044 2.09961 A19 1.91911 0.00022 0.00197 -0.00447 -0.00250 1.91661 A20 1.95199 -0.00058 -0.00519 0.01418 0.00919 1.96118 A21 1.94980 -0.00008 0.00115 -0.00423 -0.00316 1.94664 A22 1.87916 -0.00010 0.00120 -0.00272 -0.00149 1.87767 A23 1.85109 0.00008 0.00073 0.00033 0.00109 1.85218 A24 1.90869 0.00050 0.00043 -0.00383 -0.00355 1.90514 A25 1.92516 0.00033 0.00248 -0.00223 -0.00025 1.92492 A26 2.01373 -0.00032 0.00288 -0.00452 0.00096 2.01469 A27 1.94961 -0.00009 -0.00191 0.00100 -0.00163 1.94798 A28 1.87167 0.00018 -0.00539 0.00913 0.00294 1.87461 A29 1.90887 -0.00011 0.00009 -0.00181 -0.00156 1.90730 A30 1.78792 -0.00001 0.00154 -0.00117 -0.00046 1.78746 A31 1.66197 0.00141 0.00366 0.00982 0.01466 1.67663 A32 1.87790 0.00074 -0.00045 0.00518 0.00495 1.88286 A33 1.95248 -0.00109 0.00176 -0.01891 -0.01739 1.93509 A34 2.08629 -0.00122 0.00820 -0.02008 -0.00934 2.07695 D1 0.00448 0.00004 0.00038 -0.00278 -0.00240 0.00208 D2 -3.13545 0.00007 0.00076 -0.00128 -0.00050 -3.13595 D3 -3.13989 -0.00001 -0.00005 -0.00220 -0.00226 3.14103 D4 0.00337 0.00003 0.00033 -0.00069 -0.00036 0.00301 D5 0.00223 0.00001 -0.00010 0.00084 0.00073 0.00297 D6 3.13923 -0.00003 -0.00037 0.00199 0.00162 3.14085 D7 -3.13659 0.00006 0.00034 0.00027 0.00060 -3.13600 D8 0.00040 0.00002 0.00007 0.00141 0.00149 0.00188 D9 -0.00484 -0.00006 -0.00034 0.00099 0.00068 -0.00416 D10 3.12094 0.00021 0.00293 -0.00671 -0.00374 3.11721 D11 3.13509 -0.00010 -0.00072 -0.00051 -0.00122 3.13387 D12 -0.02231 0.00017 0.00255 -0.00820 -0.00564 -0.02795 D13 -0.00144 0.00004 0.00000 0.00270 0.00266 0.00122 D14 -3.12796 0.00038 -0.00346 0.01465 0.01105 -3.11691 D15 -3.12683 -0.00020 -0.00333 0.01075 0.00737 -3.11946 D16 0.02983 0.00013 -0.00679 0.02270 0.01576 0.04559 D17 -1.59789 0.00000 -0.02275 0.05931 0.03654 -1.56136 D18 2.59851 0.00035 -0.02220 0.05656 0.03414 2.63266 D19 0.45249 0.00018 -0.01983 0.05426 0.03436 0.48684 D20 1.52756 0.00025 -0.01943 0.05135 0.03192 1.55948 D21 -0.55922 0.00061 -0.01888 0.04861 0.02953 -0.52969 D22 -2.70525 0.00044 -0.01651 0.04630 0.02974 -2.67550 D23 0.00817 0.00000 0.00028 -0.00465 -0.00435 0.00382 D24 -3.12957 0.00001 0.00016 -0.00392 -0.00376 -3.13334 D25 3.13582 -0.00032 0.00351 -0.01570 -0.01211 3.12371 D26 -0.00193 -0.00031 0.00338 -0.01496 -0.01152 -0.01344 D27 2.08263 -0.00036 0.04459 -0.09223 -0.04727 2.03537 D28 -0.04117 -0.00062 0.04768 -0.09928 -0.05167 -0.09284 D29 -2.07364 -0.00033 0.04511 -0.09541 -0.05054 -2.12418 D30 -1.04432 -0.00002 0.04122 -0.08062 -0.03910 -1.08342 D31 3.11506 -0.00029 0.04431 -0.08767 -0.04350 3.07156 D32 1.08259 0.00001 0.04174 -0.08380 -0.04237 1.04022 D33 -0.00858 -0.00003 -0.00024 0.00287 0.00264 -0.00593 D34 3.13764 0.00001 0.00003 0.00173 0.00175 3.13939 D35 3.12916 -0.00004 -0.00012 0.00213 0.00205 3.13122 D36 -0.00781 0.00000 0.00015 0.00099 0.00116 -0.00665 D37 0.94155 -0.00013 0.00928 -0.04514 -0.03557 0.90598 D38 -1.06423 0.00031 0.00603 -0.02990 -0.02386 -1.08809 D39 -1.16859 0.00002 0.00924 -0.04649 -0.03712 -1.20571 D40 3.10882 0.00046 0.00599 -0.03124 -0.02541 3.08341 D41 3.11074 -0.00027 0.00750 -0.04345 -0.03580 3.07494 D42 1.10496 0.00017 0.00425 -0.02820 -0.02409 1.08088 D43 0.68446 -0.00026 -0.05840 0.08774 0.02981 0.71426 D44 -1.46789 -0.00061 -0.05938 0.08668 0.02719 -1.44070 D45 2.80657 -0.00055 -0.05807 0.08568 0.02800 2.83457 D46 -1.05954 0.00020 0.03048 -0.02032 0.00946 -1.05008 D47 0.88359 0.00140 0.03222 -0.01482 0.01714 0.90073 Item Value Threshold Converged? Maximum Force 0.003901 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.116784 0.001800 NO RMS Displacement 0.026908 0.001200 NO Predicted change in Energy=-1.278336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.025319 -0.947255 -0.054646 2 6 0 -1.756512 -1.516016 -0.003696 3 6 0 -0.609988 -0.705398 0.124022 4 6 0 -0.755635 0.687720 0.194945 5 6 0 -2.044839 1.253814 0.138910 6 6 0 -3.171247 0.445638 0.018814 7 1 0 0.971253 -1.581040 1.265749 8 1 0 -3.905853 -1.579692 -0.153872 9 1 0 -1.645262 -2.597270 -0.066211 10 6 0 0.723790 -1.362788 0.205913 11 6 0 0.396689 1.652370 0.301119 12 1 0 -2.160068 2.336322 0.186026 13 1 0 -4.163914 0.889855 -0.021799 14 1 0 0.433745 2.309800 -0.596519 15 16 0 2.055919 -0.315339 -0.466195 16 8 0 1.681775 1.056383 0.445982 17 1 0 0.320867 2.282036 1.214524 18 1 0 0.729036 -2.338497 -0.318383 19 8 0 1.778181 -0.090307 -1.881982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391387 0.000000 3 C 2.433977 1.409940 0.000000 4 C 2.808364 2.428512 1.402506 0.000000 5 C 2.417335 2.788445 2.428483 1.409130 0.000000 6 C 1.402441 2.418691 2.809982 2.434093 1.391534 7 H 4.256491 3.009389 2.137899 3.045659 4.289869 8 H 1.088652 2.155522 3.421161 3.897013 3.402624 9 H 2.151102 1.088758 2.164985 3.413327 3.877187 10 C 3.781055 2.493855 1.489238 2.528518 3.810039 11 C 4.312165 3.842898 2.569793 1.506544 2.479157 12 H 3.404183 3.878062 3.414478 2.165733 1.089643 13 H 2.161585 3.403546 3.898267 3.421141 2.156101 14 H 4.781962 4.448094 3.271082 2.161523 2.792730 15 S 5.136893 4.023700 2.758180 3.057461 4.432223 16 O 5.140227 4.317553 2.908558 2.477882 3.744452 17 H 4.820381 4.497195 3.313676 2.177209 2.794772 18 H 4.012517 2.636939 2.157711 3.409655 4.561600 19 O 5.210291 4.249078 3.178953 3.367369 4.528372 6 7 8 9 10 6 C 0.000000 7 H 4.777298 0.000000 8 H 2.161348 5.079517 0.000000 9 H 3.405165 3.106926 2.480610 0.000000 10 C 4.298456 1.110011 4.648665 2.685219 0.000000 11 C 3.777045 3.422803 5.400474 4.729053 3.034343 12 H 2.150612 5.129981 4.300984 4.966788 4.690464 13 H 1.088286 5.842349 2.486503 4.301816 5.386641 14 H 4.104839 4.346907 5.844330 5.355635 3.770402 15 S 5.304487 2.403775 6.102365 4.366455 1.823032 16 O 4.909919 2.851817 6.207279 4.967967 2.612998 17 H 4.122734 3.917778 5.886477 5.414201 3.803207 18 H 4.803885 1.772537 4.699473 2.401633 1.107665 19 O 5.328893 3.575141 6.124776 4.615393 2.662753 11 12 13 14 15 11 C 0.000000 12 H 2.649159 0.000000 13 H 4.635171 2.480092 0.000000 14 H 1.113257 2.709418 4.846134 0.000000 15 S 2.685832 5.023071 6.351086 3.088655 0.000000 16 O 1.423950 4.057781 5.866740 2.053155 1.689282 17 H 1.111997 2.686223 4.855916 1.814769 3.547052 18 H 4.052316 5.518631 5.869512 4.665965 2.423971 19 O 3.116308 5.067050 6.303134 3.036518 1.460215 16 17 18 19 16 O 0.000000 17 H 1.986191 0.000000 18 H 3.607933 4.885257 0.000000 19 O 2.596846 4.164148 2.932560 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928018 -0.869788 0.141370 2 6 0 1.696402 -1.442558 -0.160317 3 6 0 0.545854 -0.640037 -0.302198 4 6 0 0.648879 0.748226 -0.131515 5 6 0 1.900194 1.317859 0.177318 6 6 0 3.031642 0.518669 0.309568 7 1 0 -0.850457 -1.343409 -1.760347 8 1 0 3.811858 -1.496058 0.249879 9 1 0 1.617299 -2.521228 -0.285249 10 6 0 -0.743202 -1.296245 -0.656536 11 6 0 -0.515614 1.699128 -0.228541 12 1 0 1.981305 2.395329 0.318033 13 1 0 3.995146 0.965911 0.546211 14 1 0 -0.686397 2.201459 0.750151 15 16 0 -2.184693 -0.392813 -0.001280 16 8 0 -1.750847 1.114486 -0.628574 17 1 0 -0.350771 2.469829 -1.013005 18 1 0 -0.777752 -2.344084 -0.299097 19 8 0 -2.091424 -0.396269 1.455949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1026114 0.7492251 0.6272635 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5415933892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002787 0.001898 0.000197 Ang= 0.39 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) = -0.779002117637E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705451 0.001163375 -0.000001366 2 6 0.001275834 0.000030086 -0.000008206 3 6 0.000341405 -0.000672608 0.000316412 4 6 -0.001460814 0.002443126 0.000398802 5 6 0.001613619 -0.000368291 -0.000097920 6 6 -0.000589651 -0.001235266 -0.000071214 7 1 -0.000034874 0.000036762 -0.000232192 8 1 0.000024786 -0.000142837 -0.000017981 9 1 -0.000095740 0.000022388 0.000044967 10 6 -0.000325154 -0.001718769 -0.000016393 11 6 -0.002098485 0.000387615 -0.001037568 12 1 -0.000061277 -0.000018088 0.000086145 13 1 0.000045264 0.000144303 -0.000001649 14 1 0.000202309 -0.000361191 0.000467561 15 16 0.000038969 0.000376863 0.002601617 16 8 0.002150985 -0.000878933 -0.000508966 17 1 -0.000033259 -0.000327870 -0.000175837 18 1 -0.000016756 0.000467554 0.000099140 19 8 -0.000271710 0.000651781 -0.001845353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601617 RMS 0.000869416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001941331 RMS 0.000407948 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.68D-04 DEPred=-1.28D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 2.0182D+00 5.1646D-01 Trust test= 1.31D+00 RLast= 1.72D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00784 0.01438 0.01577 0.01677 Eigenvalues --- 0.02072 0.02096 0.02116 0.02119 0.02121 Eigenvalues --- 0.02192 0.04374 0.05761 0.05946 0.06785 Eigenvalues --- 0.07129 0.10149 0.11112 0.11962 0.12284 Eigenvalues --- 0.14349 0.15998 0.16001 0.16007 0.16231 Eigenvalues --- 0.20173 0.21469 0.21999 0.22587 0.23171 Eigenvalues --- 0.24237 0.24718 0.32204 0.32553 0.32866 Eigenvalues --- 0.33105 0.33987 0.34887 0.34913 0.35036 Eigenvalues --- 0.35074 0.35569 0.37895 0.39604 0.42076 Eigenvalues --- 0.42805 0.44554 0.45951 0.48835 0.61976 Eigenvalues --- 0.97251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-2.77720918D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40277 -0.40277 Iteration 1 RMS(Cart)= 0.04428627 RMS(Int)= 0.00131233 Iteration 2 RMS(Cart)= 0.00158650 RMS(Int)= 0.00034598 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00034598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62934 0.00068 -0.00042 0.00154 0.00122 2.63056 R2 2.65023 -0.00078 -0.00093 0.00014 -0.00063 2.64960 R3 2.05725 0.00006 -0.00011 0.00034 0.00023 2.05748 R4 2.66440 -0.00061 0.00013 0.00008 0.00014 2.66454 R5 2.05745 -0.00003 0.00004 0.00001 0.00005 2.05750 R6 2.65035 0.00107 0.00065 0.00100 0.00139 2.65174 R7 2.81425 0.00007 -0.00142 0.00280 0.00154 2.81579 R8 2.66287 -0.00116 -0.00021 -0.00145 -0.00176 2.66111 R9 2.84696 -0.00063 0.00267 -0.00294 -0.00052 2.84643 R10 2.62962 0.00066 -0.00004 0.00112 0.00115 2.63077 R11 2.05913 -0.00001 -0.00005 0.00008 0.00003 2.05916 R12 2.05656 0.00002 -0.00016 0.00028 0.00012 2.05668 R13 2.09762 -0.00024 -0.00022 0.00070 0.00048 2.09810 R14 3.44503 0.00043 -0.00154 -0.00054 -0.00187 3.44316 R15 2.09318 -0.00046 -0.00020 0.00045 0.00026 2.09344 R16 2.10375 -0.00058 0.00014 -0.00107 -0.00093 2.10282 R17 2.69087 0.00180 0.00161 -0.00016 0.00128 2.69216 R18 2.10137 -0.00033 -0.00034 -0.00090 -0.00124 2.10013 R19 3.19228 -0.00084 0.00552 0.00396 0.00956 3.20184 R20 2.75941 0.00194 0.00059 0.00108 0.00166 2.76107 A1 2.09319 -0.00001 -0.00005 -0.00016 -0.00015 2.09304 A2 2.09837 -0.00013 -0.00026 -0.00017 -0.00045 2.09792 A3 2.09162 0.00014 0.00031 0.00033 0.00061 2.09223 A4 2.10579 0.00009 0.00035 0.00084 0.00101 2.10679 A5 2.09097 -0.00014 -0.00060 -0.00051 -0.00102 2.08995 A6 2.08642 0.00005 0.00025 -0.00032 0.00002 2.08644 A7 2.08428 -0.00023 -0.00019 -0.00159 -0.00170 2.08258 A8 2.07085 -0.00049 -0.00284 -0.00421 -0.00631 2.06454 A9 2.12786 0.00072 0.00301 0.00580 0.00799 2.13585 A10 2.08523 0.00003 -0.00063 0.00127 0.00089 2.08612 A11 2.16537 -0.00055 0.00032 -0.00190 -0.00284 2.16252 A12 2.03237 0.00052 0.00025 0.00048 0.00170 2.03406 A13 2.10679 0.00017 0.00054 0.00030 0.00060 2.10739 A14 2.08763 -0.00003 -0.00021 -0.00039 -0.00048 2.08715 A15 2.08876 -0.00014 -0.00033 0.00010 -0.00011 2.08864 A16 2.09107 -0.00006 -0.00001 -0.00066 -0.00065 2.09042 A17 2.09250 0.00018 0.00019 0.00074 0.00092 2.09342 A18 2.09961 -0.00013 -0.00018 -0.00008 -0.00027 2.09934 A19 1.91661 0.00018 -0.00101 -0.00264 -0.00346 1.91315 A20 1.96118 -0.00051 0.00370 0.00813 0.01113 1.97231 A21 1.94664 0.00011 -0.00127 -0.00225 -0.00333 1.94330 A22 1.87767 -0.00002 -0.00060 -0.00247 -0.00297 1.87469 A23 1.85218 -0.00001 0.00044 -0.00030 0.00005 1.85223 A24 1.90514 0.00028 -0.00143 -0.00097 -0.00207 1.90307 A25 1.92492 0.00017 -0.00010 -0.00096 -0.00076 1.92416 A26 2.01469 0.00024 0.00039 -0.00693 -0.00823 2.00646 A27 1.94798 -0.00021 -0.00066 0.00200 0.00182 1.94980 A28 1.87461 -0.00022 0.00118 0.00737 0.00912 1.88373 A29 1.90730 0.00009 -0.00063 0.00066 -0.00007 1.90723 A30 1.78746 -0.00009 -0.00019 -0.00172 -0.00142 1.78604 A31 1.67663 0.00048 0.00591 -0.00069 0.00430 1.68093 A32 1.88286 0.00027 0.00199 0.00014 0.00203 1.88489 A33 1.93509 -0.00043 -0.00701 -0.00806 -0.01485 1.92024 A34 2.07695 -0.00033 -0.00376 -0.01657 -0.02152 2.05542 D1 0.00208 0.00002 -0.00097 0.00020 -0.00075 0.00133 D2 -3.13595 -0.00001 -0.00020 -0.00221 -0.00240 -3.13835 D3 3.14103 0.00002 -0.00091 0.00131 0.00041 3.14144 D4 0.00301 -0.00001 -0.00014 -0.00110 -0.00124 0.00177 D5 0.00297 0.00003 0.00030 0.00127 0.00157 0.00454 D6 3.14085 -0.00001 0.00065 0.00121 0.00185 -3.14048 D7 -3.13600 0.00003 0.00024 0.00016 0.00041 -3.13558 D8 0.00188 -0.00001 0.00060 0.00010 0.00070 0.00258 D9 -0.00416 -0.00007 0.00027 -0.00154 -0.00130 -0.00547 D10 3.11721 0.00007 -0.00151 -0.00093 -0.00243 3.11478 D11 3.13387 -0.00004 -0.00049 0.00086 0.00034 3.13421 D12 -0.02795 0.00010 -0.00227 0.00146 -0.00078 -0.02872 D13 0.00122 0.00006 0.00107 0.00142 0.00252 0.00374 D14 -3.11691 0.00019 0.00445 0.00902 0.01353 -3.10339 D15 -3.11946 -0.00007 0.00297 0.00092 0.00386 -3.11560 D16 0.04559 0.00006 0.00635 0.00851 0.01488 0.06046 D17 -1.56136 -0.00001 0.01472 0.04156 0.05623 -1.50512 D18 2.63266 0.00022 0.01375 0.04120 0.05511 2.68777 D19 0.48684 0.00015 0.01384 0.03815 0.05211 0.53895 D20 1.55948 0.00012 0.01286 0.04209 0.05495 1.61443 D21 -0.52969 0.00035 0.01189 0.04173 0.05383 -0.47586 D22 -2.67550 0.00028 0.01198 0.03868 0.05082 -2.62468 D23 0.00382 0.00000 -0.00175 0.00002 -0.00172 0.00209 D24 -3.13334 -0.00002 -0.00152 -0.00283 -0.00432 -3.13766 D25 3.12371 -0.00014 -0.00488 -0.00703 -0.01200 3.11171 D26 -0.01344 -0.00016 -0.00464 -0.00989 -0.01460 -0.02804 D27 2.03537 -0.00013 -0.01904 -0.07145 -0.09076 1.94461 D28 -0.09284 -0.00015 -0.02081 -0.07540 -0.09623 -0.18907 D29 -2.12418 -0.00005 -0.02036 -0.06991 -0.09015 -2.21432 D30 -1.08342 0.00000 -0.01575 -0.06407 -0.08004 -1.16346 D31 3.07156 -0.00002 -0.01752 -0.06802 -0.08551 2.98605 D32 1.04022 0.00009 -0.01706 -0.06254 -0.07943 0.96079 D33 -0.00593 -0.00004 0.00106 -0.00138 -0.00033 -0.00627 D34 3.13939 0.00000 0.00070 -0.00132 -0.00062 3.13877 D35 3.13122 -0.00003 0.00083 0.00148 0.00227 3.13349 D36 -0.00665 0.00001 0.00047 0.00153 0.00198 -0.00466 D37 0.90598 -0.00012 -0.01433 -0.02913 -0.04355 0.86242 D38 -1.08809 0.00008 -0.00961 -0.02016 -0.02973 -1.11782 D39 -1.20571 -0.00001 -0.01495 -0.02920 -0.04412 -1.24983 D40 3.08341 0.00019 -0.01024 -0.02023 -0.03029 3.05312 D41 3.07494 -0.00013 -0.01442 -0.02705 -0.04156 3.03338 D42 1.08088 0.00007 -0.00970 -0.01807 -0.02774 1.05314 D43 0.71426 0.00010 0.01201 0.08316 0.09481 0.80908 D44 -1.44070 -0.00012 0.01095 0.08346 0.09444 -1.34626 D45 2.83457 -0.00009 0.01128 0.08063 0.09160 2.92617 D46 -1.05008 -0.00004 0.00381 -0.03286 -0.02833 -1.07841 D47 0.90073 0.00037 0.00690 -0.03518 -0.02813 0.87260 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.149016 0.001800 NO RMS Displacement 0.044245 0.001200 NO Predicted change in Energy=-4.630400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030541 -0.947286 -0.038811 2 6 0 -1.759964 -1.514776 -0.002209 3 6 0 -0.612390 -0.704131 0.116420 4 6 0 -0.760078 0.689306 0.191301 5 6 0 -2.049635 1.253643 0.151389 6 6 0 -3.177335 0.444821 0.041130 7 1 0 0.945081 -1.642583 1.237711 8 1 0 -3.911033 -1.581088 -0.130737 9 1 0 -1.649132 -2.595932 -0.067551 10 6 0 0.718694 -1.370245 0.185443 11 6 0 0.394399 1.653448 0.271662 12 1 0 -2.165223 2.335788 0.205752 13 1 0 -4.170616 0.888820 0.013589 14 1 0 0.466863 2.246525 -0.667087 15 16 0 2.076923 -0.310453 -0.407766 16 8 0 1.663972 1.052644 0.509960 17 1 0 0.293162 2.345053 1.135668 18 1 0 0.724776 -2.319209 -0.386094 19 8 0 1.854697 -0.044010 -1.827070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392031 0.000000 3 C 2.435298 1.410016 0.000000 4 C 2.808272 2.428002 1.403241 0.000000 5 C 2.417114 2.787767 2.428945 1.408200 0.000000 6 C 1.402106 2.418851 2.811531 2.434226 1.392141 7 H 4.233027 2.978423 2.136282 3.072498 4.305408 8 H 1.088771 2.155926 3.422161 3.897040 3.402954 9 H 2.151082 1.088785 2.165084 3.413240 3.876540 10 C 3.779675 2.489949 1.490052 2.535458 3.814392 11 C 4.311661 3.841084 2.568249 1.506268 2.479437 12 H 3.403992 3.877413 3.414730 2.164613 1.089658 13 H 2.161898 3.404228 3.899877 3.420989 2.156536 14 H 4.777761 4.421336 3.238062 2.160358 2.826390 15 S 5.160220 4.041853 2.768060 3.067078 4.448317 16 O 5.132185 4.310139 2.902233 2.471755 3.736288 17 H 4.823474 4.517563 3.340122 2.177761 2.765625 18 H 4.013126 2.639775 2.156156 3.404311 4.555383 19 O 5.280088 4.308021 3.209273 3.383581 4.565304 6 7 8 9 10 6 C 0.000000 7 H 4.773193 0.000000 8 H 2.161518 5.045619 0.000000 9 H 3.404908 3.056554 2.479940 0.000000 10 C 4.300504 1.110265 4.645298 2.678229 0.000000 11 C 3.777725 3.478551 5.400083 4.727400 3.042256 12 H 2.151099 5.154257 4.301511 4.966177 4.695963 13 H 1.088348 5.837536 2.487701 4.302088 5.388716 14 H 4.126486 4.356846 5.839886 5.318484 3.724413 15 S 5.327211 2.400674 6.127551 4.384363 1.822044 16 O 4.901785 2.882824 6.199010 4.962084 2.620926 17 H 4.105270 4.041862 5.890130 5.443673 3.858425 18 H 4.800922 1.772879 4.701144 2.411116 1.107801 19 O 5.389849 3.574314 6.203531 4.678143 2.664509 11 12 13 14 15 11 C 0.000000 12 H 2.649829 0.000000 13 H 4.635798 2.480373 0.000000 14 H 1.112763 2.774471 4.879846 0.000000 15 S 2.673839 5.037340 6.375542 3.032767 0.000000 16 O 1.424628 4.049905 5.857955 2.060063 1.694339 17 H 1.111338 2.628400 4.827525 1.813782 3.551859 18 H 4.040271 5.511023 5.866520 4.581638 2.421544 19 O 3.068959 5.094660 6.368877 2.918594 1.461095 16 17 18 19 16 O 0.000000 17 H 1.985183 0.000000 18 H 3.613087 4.925179 0.000000 19 O 2.588578 4.113858 2.920559 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.942742 -0.863309 0.138834 2 6 0 1.707977 -1.443907 -0.136869 3 6 0 0.552035 -0.647865 -0.271997 4 6 0 0.653928 0.743297 -0.119110 5 6 0 1.907259 1.320654 0.161684 6 6 0 3.044393 0.527295 0.286448 7 1 0 -0.825765 -1.434721 -1.702459 8 1 0 3.830002 -1.485905 0.241633 9 1 0 1.631797 -2.524330 -0.247928 10 6 0 -0.735180 -1.322157 -0.601636 11 6 0 -0.519248 1.685001 -0.194579 12 1 0 1.986830 2.400470 0.284244 13 1 0 4.009790 0.981700 0.500982 14 1 0 -0.724193 2.125834 0.806374 15 16 0 -2.193345 -0.393134 -0.026735 16 8 0 -1.728044 1.102379 -0.673047 17 1 0 -0.343820 2.502589 -0.926594 18 1 0 -0.771950 -2.347345 -0.183472 19 8 0 -2.149782 -0.342654 1.432838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1258900 0.7437761 0.6222405 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4067318093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006647 0.002411 0.000224 Ang= 0.81 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) = -0.779505916020E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426034 0.001090587 0.000061378 2 6 0.000927708 0.000232819 0.000207101 3 6 -0.000038535 -0.000603806 0.000024210 4 6 -0.000958559 0.001381156 -0.000177249 5 6 0.001022209 -0.000360116 0.000113589 6 6 -0.000343584 -0.001165594 -0.000083403 7 1 -0.000038303 -0.000016673 -0.000169962 8 1 0.000091978 -0.000077915 -0.000035031 9 1 -0.000113527 0.000038387 0.000007174 10 6 -0.000259752 -0.001000431 0.000077993 11 6 -0.001500843 0.000351984 -0.000218485 12 1 -0.000124486 -0.000000158 -0.000029877 13 1 0.000098411 0.000094368 -0.000014134 14 1 0.000312109 -0.000230669 0.000275494 15 16 -0.000046063 0.001091114 0.002912984 16 8 0.001576030 -0.001485849 -0.001215278 17 1 0.000066561 -0.000097554 0.000025712 18 1 -0.000019023 0.000355548 0.000008216 19 8 -0.000226299 0.000402802 -0.001770432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002912984 RMS 0.000742034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001827665 RMS 0.000335726 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -5.04D-05 DEPred=-4.63D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 2.0182D+00 9.5434D-01 Trust test= 1.09D+00 RLast= 3.18D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00479 0.01439 0.01578 0.01689 Eigenvalues --- 0.02069 0.02097 0.02116 0.02120 0.02122 Eigenvalues --- 0.02193 0.04264 0.05706 0.05786 0.06632 Eigenvalues --- 0.07194 0.10250 0.11151 0.11782 0.12258 Eigenvalues --- 0.14544 0.15989 0.16002 0.16004 0.16180 Eigenvalues --- 0.19251 0.21411 0.21782 0.22024 0.22760 Eigenvalues --- 0.24026 0.24557 0.31211 0.32313 0.32812 Eigenvalues --- 0.33219 0.33578 0.34347 0.34892 0.34930 Eigenvalues --- 0.35051 0.35107 0.37985 0.39384 0.41420 Eigenvalues --- 0.42432 0.44570 0.45897 0.49004 0.62619 Eigenvalues --- 0.93434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.22195379D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67072 0.77966 -0.45038 Iteration 1 RMS(Cart)= 0.00746814 RMS(Int)= 0.00011745 Iteration 2 RMS(Cart)= 0.00008002 RMS(Int)= 0.00009538 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63056 0.00028 -0.00087 0.00208 0.00124 2.63179 R2 2.64960 -0.00093 -0.00083 -0.00143 -0.00222 2.64738 R3 2.05748 -0.00003 -0.00020 0.00035 0.00015 2.05763 R4 2.66454 -0.00067 0.00010 -0.00132 -0.00124 2.66330 R5 2.05750 -0.00005 0.00003 -0.00010 -0.00008 2.05743 R6 2.65174 0.00057 0.00027 0.00251 0.00269 2.65443 R7 2.81579 0.00000 -0.00209 0.00105 -0.00104 2.81475 R8 2.66111 -0.00074 0.00034 -0.00232 -0.00200 2.65911 R9 2.84643 -0.00020 0.00315 -0.00359 -0.00048 2.84595 R10 2.63077 0.00034 -0.00042 0.00185 0.00145 2.63222 R11 2.05916 0.00001 -0.00007 0.00014 0.00007 2.05923 R12 2.05668 -0.00005 -0.00022 0.00024 0.00002 2.05670 R13 2.09810 -0.00016 -0.00041 -0.00040 -0.00081 2.09728 R14 3.44316 0.00030 -0.00110 0.00191 0.00086 3.44402 R15 2.09344 -0.00031 -0.00030 -0.00059 -0.00089 2.09255 R16 2.10282 -0.00034 0.00046 -0.00184 -0.00137 2.10144 R17 2.69216 0.00114 0.00138 0.00373 0.00512 2.69728 R18 2.10013 -0.00005 0.00002 -0.00082 -0.00080 2.09933 R19 3.20184 -0.00158 0.00303 -0.00622 -0.00317 3.19866 R20 2.76107 0.00183 0.00011 0.00204 0.00215 2.76322 A1 2.09304 0.00003 0.00000 -0.00015 -0.00014 2.09290 A2 2.09792 -0.00014 -0.00014 -0.00080 -0.00094 2.09697 A3 2.09223 0.00011 0.00014 0.00095 0.00109 2.09331 A4 2.10679 0.00009 0.00006 0.00066 0.00066 2.10745 A5 2.08995 -0.00016 -0.00034 -0.00086 -0.00117 2.08879 A6 2.08644 0.00007 0.00027 0.00021 0.00051 2.08695 A7 2.08258 -0.00013 0.00034 -0.00088 -0.00049 2.08209 A8 2.06454 -0.00022 -0.00110 -0.00164 -0.00249 2.06205 A9 2.13585 0.00035 0.00073 0.00262 0.00305 2.13891 A10 2.08612 -0.00008 -0.00099 0.00015 -0.00079 2.08533 A11 2.16252 -0.00043 0.00130 -0.00106 -0.00011 2.16241 A12 2.03406 0.00051 -0.00028 0.00099 0.00097 2.03503 A13 2.10739 0.00010 0.00041 0.00072 0.00106 2.10846 A14 2.08715 0.00008 -0.00008 0.00025 0.00020 2.08736 A15 2.08864 -0.00018 -0.00033 -0.00097 -0.00127 2.08737 A16 2.09042 -0.00002 0.00020 -0.00051 -0.00030 2.09012 A17 2.09342 0.00014 -0.00009 0.00135 0.00126 2.09468 A18 2.09934 -0.00012 -0.00011 -0.00084 -0.00096 2.09838 A19 1.91315 0.00008 0.00001 0.00121 0.00128 1.91444 A20 1.97231 -0.00024 0.00047 -0.00110 -0.00089 1.97141 A21 1.94330 0.00004 -0.00033 -0.00023 -0.00047 1.94283 A22 1.87469 -0.00001 0.00031 -0.00025 0.00011 1.87480 A23 1.85223 0.00002 0.00047 0.00062 0.00106 1.85329 A24 1.90307 0.00013 -0.00091 -0.00014 -0.00095 1.90212 A25 1.92416 0.00021 0.00014 0.00219 0.00236 1.92652 A26 2.00646 0.00008 0.00314 0.00287 0.00565 2.01210 A27 1.94980 0.00002 -0.00133 -0.00131 -0.00250 1.94730 A28 1.88373 -0.00037 -0.00168 -0.00454 -0.00607 1.87766 A29 1.90723 0.00004 -0.00068 0.00163 0.00093 1.90816 A30 1.78604 -0.00001 0.00026 -0.00117 -0.00083 1.78521 A31 1.68093 0.00028 0.00519 0.00388 0.00878 1.68971 A32 1.88489 0.00002 0.00156 -0.00184 -0.00020 1.88469 A33 1.92024 -0.00015 -0.00295 -0.00119 -0.00410 1.91614 A34 2.05542 0.00012 0.00288 0.00457 0.00722 2.06264 D1 0.00133 -0.00001 -0.00083 0.00061 -0.00022 0.00111 D2 -3.13835 -0.00001 0.00057 -0.00090 -0.00032 -3.13867 D3 3.14144 -0.00002 -0.00115 0.00089 -0.00026 3.14118 D4 0.00177 -0.00002 0.00025 -0.00061 -0.00036 0.00141 D5 0.00454 0.00001 -0.00019 0.00058 0.00039 0.00493 D6 -3.14048 -0.00001 0.00012 0.00027 0.00039 -3.14010 D7 -3.13558 0.00002 0.00013 0.00029 0.00043 -3.13515 D8 0.00258 0.00000 0.00044 -0.00001 0.00043 0.00301 D9 -0.00547 -0.00001 0.00074 -0.00112 -0.00039 -0.00585 D10 3.11478 0.00000 -0.00088 0.00431 0.00346 3.11824 D11 3.13421 -0.00001 -0.00066 0.00039 -0.00029 3.13393 D12 -0.02872 0.00000 -0.00228 0.00581 0.00356 -0.02517 D13 0.00374 0.00004 0.00037 0.00045 0.00081 0.00455 D14 -3.10339 0.00005 0.00052 -0.00227 -0.00175 -3.10513 D15 -3.11560 0.00004 0.00205 -0.00516 -0.00314 -3.11873 D16 0.06046 0.00005 0.00220 -0.00788 -0.00569 0.05477 D17 -1.50512 0.00008 -0.00206 -0.00011 -0.00220 -1.50733 D18 2.68777 0.00020 -0.00277 0.00009 -0.00265 2.68513 D19 0.53895 0.00017 -0.00168 0.00128 -0.00038 0.53857 D20 1.61443 0.00008 -0.00372 0.00545 0.00172 1.61615 D21 -0.47586 0.00020 -0.00443 0.00565 0.00128 -0.47458 D22 -2.62468 0.00017 -0.00334 0.00683 0.00355 -2.62113 D23 0.00209 -0.00004 -0.00139 0.00073 -0.00065 0.00145 D24 -3.13766 0.00001 -0.00027 -0.00151 -0.00177 -3.13943 D25 3.11171 -0.00007 -0.00150 0.00322 0.00170 3.11341 D26 -0.02804 -0.00002 -0.00038 0.00098 0.00058 -0.02746 D27 1.94461 -0.00012 0.00860 0.01082 0.01932 1.96393 D28 -0.18907 0.00015 0.00842 0.01302 0.02138 -0.16769 D29 -2.21432 0.00009 0.00692 0.01353 0.02045 -2.19388 D30 -1.16346 -0.00010 0.00875 0.00819 0.01687 -1.14659 D31 2.98605 0.00017 0.00857 0.01039 0.01892 3.00497 D32 0.96079 0.00011 0.00707 0.01090 0.01799 0.97879 D33 -0.00627 0.00001 0.00130 -0.00125 0.00004 -0.00622 D34 3.13877 0.00004 0.00099 -0.00095 0.00004 3.13881 D35 3.13349 -0.00004 0.00018 0.00099 0.00117 3.13465 D36 -0.00466 -0.00001 -0.00013 0.00129 0.00116 -0.00350 D37 0.86242 -0.00006 -0.00168 -0.00574 -0.00745 0.85497 D38 -1.11782 -0.00002 -0.00096 -0.00553 -0.00650 -1.12432 D39 -1.24983 0.00000 -0.00219 -0.00640 -0.00858 -1.25840 D40 3.05312 0.00004 -0.00147 -0.00619 -0.00762 3.04550 D41 3.03338 -0.00008 -0.00244 -0.00692 -0.00940 3.02398 D42 1.05314 -0.00004 -0.00172 -0.00671 -0.00844 1.04470 D43 0.80908 -0.00005 -0.01780 -0.01353 -0.03148 0.77760 D44 -1.34626 -0.00010 -0.01885 -0.01487 -0.03378 -1.38003 D45 2.92617 0.00001 -0.01755 -0.01438 -0.03206 2.89411 D46 -1.07841 0.00007 0.01359 0.00979 0.02355 -1.05486 D47 0.87260 0.00017 0.01698 0.00915 0.02606 0.89866 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.034610 0.001800 NO RMS Displacement 0.007465 0.001200 NO Predicted change in Energy=-3.775675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030021 -0.947054 -0.039607 2 6 0 -1.758461 -1.513721 0.000335 3 6 0 -0.611757 -0.703081 0.119608 4 6 0 -0.760591 0.691827 0.191427 5 6 0 -2.049937 1.253795 0.148656 6 6 0 -3.177773 0.443911 0.037871 7 1 0 0.945798 -1.644332 1.238680 8 1 0 -3.909280 -1.582587 -0.132328 9 1 0 -1.647912 -2.594989 -0.062922 10 6 0 0.717491 -1.371754 0.187343 11 6 0 0.392992 1.656422 0.274357 12 1 0 -2.167472 2.335809 0.202188 13 1 0 -4.170772 0.888430 0.008217 14 1 0 0.458596 2.262586 -0.655636 15 16 0 2.076404 -0.314070 -0.409447 16 8 0 1.671617 1.060439 0.491645 17 1 0 0.296468 2.334369 1.149119 18 1 0 0.720857 -2.319694 -0.385000 19 8 0 1.856372 -0.055970 -1.831803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392685 0.000000 3 C 2.435749 1.409359 0.000000 4 C 2.808846 2.428313 1.404663 0.000000 5 C 2.416556 2.786773 2.428697 1.407142 0.000000 6 C 1.400934 2.418301 2.811888 2.434709 1.392911 7 H 4.234070 2.977175 2.136411 3.076710 4.308331 8 H 1.088851 2.156007 3.422085 3.897694 3.403112 9 H 2.150920 1.088744 2.164775 3.413971 3.875504 10 C 3.778322 2.487059 1.489500 2.538329 3.814926 11 C 4.312038 3.841047 2.569187 1.506013 2.479074 12 H 3.402888 3.876457 3.414956 2.163817 1.089695 13 H 2.161620 3.404356 3.900244 3.420753 2.156654 14 H 4.780347 4.427881 3.246820 2.161299 2.820865 15 S 5.158781 4.038969 2.767208 3.069434 4.449311 16 O 5.139810 4.316609 2.908988 2.478234 3.742324 17 H 4.821445 4.511123 3.333297 2.175429 2.770231 18 H 4.009055 2.635354 2.154977 3.405322 4.553231 19 O 5.280419 4.306829 3.212229 3.391336 4.571318 6 7 8 9 10 6 C 0.000000 7 H 4.775620 0.000000 8 H 2.161195 5.045321 0.000000 9 H 3.403755 3.053728 2.478620 0.000000 10 C 4.300240 1.109835 4.642591 2.674709 0.000000 11 C 3.778422 3.482886 5.400567 4.727954 3.046756 12 H 2.151044 5.158323 4.301119 4.965179 4.697793 13 H 1.088358 5.840224 2.488786 4.301638 5.388472 14 H 4.124525 4.369188 5.842734 5.327732 3.739795 15 S 5.327383 2.400873 6.124896 4.381005 1.822498 16 O 4.909440 2.898389 6.206556 4.968800 2.630308 17 H 4.108413 4.032333 5.888376 5.435829 3.851963 18 H 4.797463 1.772865 4.695247 2.406365 1.107329 19 O 5.393345 3.574899 6.201735 4.674993 2.665574 11 12 13 14 15 11 C 0.000000 12 H 2.650047 0.000000 13 H 4.635578 2.479061 0.000000 14 H 1.112036 2.763594 4.874428 0.000000 15 S 2.680356 5.040481 6.375552 3.052388 0.000000 16 O 1.427338 4.055732 5.864879 2.057385 1.692659 17 H 1.110917 2.639637 4.832042 1.813443 3.551272 18 H 4.043730 5.510077 5.862996 4.597751 2.420874 19 O 3.083777 5.103827 6.372129 2.951754 1.462233 16 17 18 19 16 O 0.000000 17 H 1.986506 0.000000 18 H 3.619081 4.918732 0.000000 19 O 2.584360 4.127095 2.916689 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.941994 -0.865053 0.139920 2 6 0 1.706231 -1.443251 -0.139629 3 6 0 0.552072 -0.646035 -0.276224 4 6 0 0.655922 0.746083 -0.120335 5 6 0 1.909175 1.319546 0.163468 6 6 0 3.045587 0.524011 0.289535 7 1 0 -0.825855 -1.435117 -1.705532 8 1 0 3.827344 -1.490320 0.243816 9 1 0 1.629618 -2.523422 -0.252433 10 6 0 -0.733822 -1.321888 -0.605331 11 6 0 -0.515135 1.689741 -0.199143 12 1 0 1.991543 2.399104 0.286781 13 1 0 4.010739 0.977746 0.506631 14 1 0 -0.712912 2.145474 0.795752 15 16 0 -2.192470 -0.393940 -0.028479 16 8 0 -1.735844 1.109511 -0.657941 17 1 0 -0.341375 2.494994 -0.944470 18 1 0 -0.769264 -2.345972 -0.185600 19 8 0 -2.151965 -0.351809 1.432586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1222662 0.7434487 0.6214810 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2949608463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001037 -0.000049 0.000124 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) = -0.779701470544E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289311 0.000500813 0.000052489 2 6 0.000513301 0.000254124 0.000231667 3 6 -0.000489521 0.000076611 -0.000236732 4 6 0.000110779 -0.000008585 -0.000157519 5 6 0.000549266 -0.000089573 0.000199174 6 6 -0.000164389 -0.000539357 -0.000044529 7 1 -0.000022113 -0.000091074 -0.000035224 8 1 0.000082324 -0.000043102 -0.000026084 9 1 -0.000088533 -0.000012677 -0.000002725 10 6 0.000149012 0.000039061 0.000241909 11 6 -0.000135850 -0.000331359 -0.000135251 12 1 -0.000114128 0.000048417 -0.000088868 13 1 0.000079693 0.000069853 -0.000025121 14 1 0.000149018 -0.000138598 0.000008581 15 16 -0.000136000 0.001853386 0.001505753 16 8 -0.000292042 -0.001608874 -0.000730571 17 1 0.000184360 0.000069471 0.000171493 18 1 0.000057433 0.000091680 -0.000081847 19 8 -0.000143300 -0.000140217 -0.000846596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001853386 RMS 0.000455601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001786927 RMS 0.000243711 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.96D-05 DEPred=-3.78D-05 R= 5.18D-01 TightC=F SS= 1.41D+00 RLast= 8.62D-02 DXNew= 2.0182D+00 2.5869D-01 Trust test= 5.18D-01 RLast= 8.62D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00742 0.01436 0.01599 0.01728 Eigenvalues --- 0.02068 0.02098 0.02115 0.02121 0.02128 Eigenvalues --- 0.02198 0.04462 0.05743 0.06330 0.06746 Eigenvalues --- 0.07184 0.10240 0.11193 0.11879 0.12255 Eigenvalues --- 0.14891 0.15967 0.16001 0.16005 0.16096 Eigenvalues --- 0.20028 0.21393 0.21999 0.22382 0.23023 Eigenvalues --- 0.24543 0.24954 0.31339 0.32340 0.32790 Eigenvalues --- 0.33244 0.33543 0.34778 0.34930 0.34945 Eigenvalues --- 0.35047 0.35098 0.37484 0.40061 0.41411 Eigenvalues --- 0.42198 0.44561 0.45876 0.49005 0.63627 Eigenvalues --- 0.91217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-9.67015051D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97425 0.36724 -0.48495 0.14347 Iteration 1 RMS(Cart)= 0.01863243 RMS(Int)= 0.00023403 Iteration 2 RMS(Cart)= 0.00028000 RMS(Int)= 0.00006637 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63179 0.00016 0.00053 0.00005 0.00060 2.63240 R2 2.64738 -0.00044 0.00017 -0.00150 -0.00129 2.64609 R3 2.05763 -0.00004 0.00011 -0.00020 -0.00008 2.05755 R4 2.66330 -0.00038 0.00003 -0.00087 -0.00085 2.66245 R5 2.05743 0.00000 0.00001 -0.00002 -0.00001 2.05741 R6 2.65443 -0.00041 0.00017 0.00015 0.00027 2.65470 R7 2.81475 0.00012 0.00106 -0.00011 0.00097 2.81572 R8 2.65911 -0.00032 -0.00047 -0.00045 -0.00094 2.65817 R9 2.84595 -0.00047 -0.00112 0.00083 -0.00033 2.84562 R10 2.63222 0.00012 0.00037 0.00032 0.00070 2.63292 R11 2.05923 0.00006 0.00003 0.00014 0.00017 2.05939 R12 2.05670 -0.00004 0.00010 -0.00021 -0.00011 2.05659 R13 2.09728 -0.00002 0.00026 -0.00026 0.00001 2.09729 R14 3.44402 -0.00001 -0.00011 0.00003 -0.00006 3.44396 R15 2.09255 -0.00004 0.00018 -0.00009 0.00009 2.09264 R16 2.10144 -0.00007 -0.00033 0.00012 -0.00021 2.10123 R17 2.69728 -0.00054 -0.00027 0.00014 -0.00016 2.69712 R18 2.09933 0.00016 -0.00028 0.00044 0.00016 2.09949 R19 3.19866 -0.00179 0.00138 -0.00345 -0.00204 3.19662 R20 2.76322 0.00082 0.00030 0.00127 0.00158 2.76480 A1 2.09290 -0.00005 -0.00003 -0.00002 -0.00004 2.09286 A2 2.09697 -0.00006 -0.00004 -0.00066 -0.00070 2.09627 A3 2.09331 0.00011 0.00007 0.00067 0.00074 2.09405 A4 2.10745 0.00003 0.00020 0.00038 0.00054 2.10799 A5 2.08879 -0.00011 -0.00010 -0.00098 -0.00107 2.08772 A6 2.08695 0.00008 -0.00010 0.00060 0.00052 2.08747 A7 2.08209 0.00001 -0.00050 -0.00020 -0.00069 2.08140 A8 2.06205 0.00023 -0.00108 -0.00082 -0.00175 2.06030 A9 2.13891 -0.00025 0.00158 0.00097 0.00239 2.14129 A10 2.08533 0.00007 0.00055 -0.00026 0.00034 2.08566 A11 2.16241 -0.00010 -0.00108 -0.00049 -0.00181 2.16060 A12 2.03503 0.00002 0.00046 0.00080 0.00145 2.03648 A13 2.10846 0.00000 -0.00001 0.00022 0.00016 2.10862 A14 2.08736 0.00012 -0.00009 0.00078 0.00070 2.08806 A15 2.08737 -0.00012 0.00011 -0.00100 -0.00087 2.08651 A16 2.09012 -0.00006 -0.00021 -0.00010 -0.00030 2.08982 A17 2.09468 0.00013 0.00021 0.00069 0.00090 2.09557 A18 2.09838 -0.00007 0.00000 -0.00058 -0.00059 2.09779 A19 1.91444 0.00000 -0.00086 -0.00001 -0.00082 1.91362 A20 1.97141 -0.00002 0.00251 0.00199 0.00433 1.97575 A21 1.94283 0.00005 -0.00067 -0.00134 -0.00197 1.94086 A22 1.87480 0.00003 -0.00080 -0.00004 -0.00082 1.87398 A23 1.85329 0.00000 -0.00017 0.00040 0.00022 1.85350 A24 1.90212 -0.00006 -0.00017 -0.00105 -0.00115 1.90097 A25 1.92652 0.00011 -0.00028 0.00112 0.00090 1.92742 A26 2.01210 0.00011 -0.00309 -0.00179 -0.00519 2.00691 A27 1.94730 0.00006 0.00092 0.00197 0.00295 1.95025 A28 1.87766 -0.00024 0.00285 -0.00073 0.00221 1.87987 A29 1.90816 0.00004 0.00017 0.00068 0.00084 1.90899 A30 1.78521 -0.00012 -0.00040 -0.00140 -0.00169 1.78352 A31 1.68971 -0.00011 -0.00086 0.00132 0.00029 1.69000 A32 1.88469 -0.00014 -0.00001 -0.00100 -0.00108 1.88361 A33 1.91614 0.00028 -0.00247 0.00010 -0.00230 1.91383 A34 2.06264 0.00028 -0.00620 -0.00116 -0.00757 2.05507 D1 0.00111 -0.00002 0.00009 -0.00139 -0.00130 -0.00019 D2 -3.13867 -0.00001 -0.00074 0.00030 -0.00045 -3.13911 D3 3.14118 -0.00004 0.00047 -0.00226 -0.00179 3.13940 D4 0.00141 -0.00003 -0.00036 -0.00057 -0.00093 0.00047 D5 0.00493 -0.00001 0.00042 -0.00127 -0.00084 0.00409 D6 -3.14010 -0.00002 0.00039 -0.00063 -0.00024 -3.14033 D7 -3.13515 0.00000 0.00004 -0.00040 -0.00035 -3.13550 D8 0.00301 -0.00001 0.00001 0.00024 0.00025 0.00326 D9 -0.00585 0.00003 -0.00053 0.00292 0.00237 -0.00348 D10 3.11824 -0.00005 -0.00038 -0.00001 -0.00041 3.11783 D11 3.13393 0.00002 0.00030 0.00122 0.00152 3.13545 D12 -0.02517 -0.00006 0.00045 -0.00171 -0.00126 -0.02643 D13 0.00455 0.00000 0.00046 -0.00179 -0.00132 0.00323 D14 -3.10513 -0.00004 0.00308 -0.00356 -0.00047 -3.10560 D15 -3.11873 0.00007 0.00034 0.00130 0.00164 -3.11709 D16 0.05477 0.00004 0.00297 -0.00048 0.00250 0.05727 D17 -1.50733 0.00010 0.01402 0.01480 0.02882 -1.47851 D18 2.68513 0.00008 0.01399 0.01356 0.02759 2.71272 D19 0.53857 0.00013 0.01287 0.01448 0.02739 0.56596 D20 1.61615 0.00002 0.01414 0.01176 0.02590 1.64206 D21 -0.47458 0.00000 0.01411 0.01052 0.02467 -0.44990 D22 -2.62113 0.00005 0.01300 0.01144 0.02447 -2.59666 D23 0.00145 -0.00003 0.00005 -0.00085 -0.00080 0.00064 D24 -3.13943 0.00004 -0.00089 0.00153 0.00064 -3.13880 D25 3.11341 0.00000 -0.00240 0.00078 -0.00165 3.11176 D26 -0.02746 0.00007 -0.00335 0.00315 -0.00021 -0.02767 D27 1.96393 -0.00001 -0.02471 -0.01230 -0.03704 1.92688 D28 -0.16769 0.00013 -0.02600 -0.01090 -0.03688 -0.20458 D29 -2.19388 0.00016 -0.02406 -0.00931 -0.03333 -2.22720 D30 -1.14659 -0.00005 -0.02216 -0.01401 -0.03620 -1.18279 D31 3.00497 0.00009 -0.02345 -0.01262 -0.03604 2.96893 D32 0.97879 0.00012 -0.02151 -0.01102 -0.03248 0.94631 D33 -0.00622 0.00004 -0.00049 0.00239 0.00189 -0.00433 D34 3.13881 0.00005 -0.00046 0.00175 0.00128 3.14009 D35 3.13465 -0.00003 0.00045 0.00002 0.00046 3.13511 D36 -0.00350 -0.00002 0.00048 -0.00063 -0.00015 -0.00365 D37 0.85497 0.00007 -0.00958 -0.00827 -0.01786 0.83711 D38 -1.12432 -0.00014 -0.00656 -0.00864 -0.01519 -1.13950 D39 -1.25840 0.00007 -0.00952 -0.00946 -0.01897 -1.27737 D40 3.04550 -0.00015 -0.00650 -0.00984 -0.01630 3.02920 D41 3.02398 0.00008 -0.00881 -0.00939 -0.01822 3.00576 D42 1.04470 -0.00013 -0.00580 -0.00976 -0.01555 1.02915 D43 0.77760 0.00018 0.02891 0.01168 0.04056 0.81816 D44 -1.38003 0.00014 0.02922 0.01202 0.04127 -1.33876 D45 2.89411 0.00024 0.02809 0.01217 0.04024 2.93435 D46 -1.05486 -0.00013 -0.01164 -0.00249 -0.01397 -1.06883 D47 0.89866 -0.00026 -0.01274 -0.00299 -0.01565 0.88301 Item Value Threshold Converged? Maximum Force 0.001787 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.059858 0.001800 NO RMS Displacement 0.018635 0.001200 NO Predicted change in Energy=-1.367050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.032512 -0.947051 -0.030878 2 6 0 -1.760127 -1.513019 0.003404 3 6 0 -0.613213 -0.702357 0.114939 4 6 0 -0.762878 0.692558 0.187723 5 6 0 -2.052274 1.253651 0.151996 6 6 0 -3.180646 0.443206 0.046211 7 1 0 0.934913 -1.670489 1.223837 8 1 0 -3.911295 -1.583772 -0.119363 9 1 0 -1.650377 -2.594398 -0.059208 10 6 0 0.715675 -1.373416 0.177212 11 6 0 0.391937 1.656004 0.263412 12 1 0 -2.170830 2.335636 0.205665 13 1 0 -4.173578 0.887994 0.020842 14 1 0 0.476328 2.235821 -0.681609 15 16 0 2.084435 -0.309256 -0.384433 16 8 0 1.661524 1.056421 0.519727 17 1 0 0.287067 2.357755 1.118323 18 1 0 0.720604 -2.308059 -0.416676 19 8 0 1.887864 -0.036893 -1.808423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393004 0.000000 3 C 2.436011 1.408909 0.000000 4 C 2.808441 2.427561 1.404808 0.000000 5 C 2.416070 2.786017 2.428629 1.406643 0.000000 6 C 1.400250 2.417958 2.812250 2.434708 1.393281 7 H 4.223521 2.962683 2.136265 3.088692 4.315405 8 H 1.088808 2.155829 3.421861 3.897244 3.403022 9 H 2.150547 1.088736 2.164684 3.413607 3.874740 10 C 3.778094 2.485818 1.490013 2.540567 3.816236 11 C 4.311537 3.839491 2.567924 1.505840 2.479611 12 H 3.402129 3.875788 3.415231 2.163875 1.089783 13 H 2.161503 3.404396 3.900547 3.420368 2.156579 14 H 4.781849 4.418685 3.233338 2.161719 2.837849 15 S 5.168649 4.047236 2.771499 3.072164 4.454526 16 O 5.133326 4.310024 2.903718 2.473933 3.737168 17 H 4.823070 4.518510 3.343885 2.177448 2.761404 18 H 4.010868 2.638670 2.154057 3.401429 4.549507 19 O 5.310193 4.332378 3.224523 3.397518 4.586222 6 7 8 9 10 6 C 0.000000 7 H 4.774131 0.000000 8 H 2.160995 5.029655 0.000000 9 H 3.402922 3.030435 2.477243 0.000000 10 C 4.300999 1.109838 4.641234 2.672993 0.000000 11 C 3.779074 3.504682 5.400043 4.726632 3.047889 12 H 2.150917 5.170236 4.300769 4.964501 4.699977 13 H 1.088299 5.838639 2.489593 4.301163 5.389176 14 H 4.137227 4.370387 5.844368 5.314252 3.717722 15 S 5.335985 2.400185 6.135424 4.390497 1.822468 16 O 4.903759 2.908568 6.199626 4.963097 2.629839 17 H 4.103651 4.081370 5.890139 5.446475 3.871825 18 H 4.796193 1.773051 4.697602 2.414813 1.107377 19 O 5.418482 3.573703 6.235062 4.703162 2.665159 11 12 13 14 15 11 C 0.000000 12 H 2.651981 0.000000 13 H 4.636011 2.478069 0.000000 14 H 1.111923 2.793682 4.892003 0.000000 15 S 2.673295 5.044894 6.384386 3.025184 0.000000 16 O 1.427252 4.052402 5.858811 2.058854 1.691577 17 H 1.111001 2.621963 4.823070 1.813957 3.549896 18 H 4.035386 5.505597 5.861671 4.558147 2.419977 19 O 3.065322 5.114532 6.398648 2.902993 1.463068 16 17 18 19 16 O 0.000000 17 H 1.985175 0.000000 18 H 3.616892 4.930922 0.000000 19 O 2.582024 4.106425 2.908205 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948471 -0.861452 0.136687 2 6 0 1.711549 -1.442963 -0.132250 3 6 0 0.554696 -0.649318 -0.262046 4 6 0 0.657552 0.743763 -0.112951 5 6 0 1.911381 1.320600 0.158744 6 6 0 3.050487 0.527632 0.280695 7 1 0 -0.815799 -1.474389 -1.677896 8 1 0 3.835123 -1.485406 0.236847 9 1 0 1.637323 -2.523708 -0.241003 10 6 0 -0.730984 -1.331764 -0.580533 11 6 0 -0.517222 1.682953 -0.186308 12 1 0 1.993286 2.400801 0.277427 13 1 0 4.015784 0.984720 0.489661 14 1 0 -0.732961 2.113769 0.815804 15 16 0 -2.195847 -0.392391 -0.039105 16 8 0 -1.724340 1.101307 -0.677839 17 1 0 -0.341320 2.506172 -0.911355 18 1 0 -0.768418 -2.344262 -0.133621 19 8 0 -2.176290 -0.330827 1.422537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1338618 0.7412453 0.6196890 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2836586774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002741 0.001018 0.000034 Ang= 0.34 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) = -0.779912835479E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209982 0.000150290 -0.000009678 2 6 0.000270651 0.000051055 0.000089545 3 6 -0.000226086 0.000000066 -0.000009386 4 6 0.000135137 0.000072056 -0.000108366 5 6 0.000333329 0.000036002 0.000034328 6 6 -0.000108501 -0.000154479 0.000038139 7 1 -0.000042341 -0.000091177 -0.000022269 8 1 0.000028963 -0.000039417 0.000003066 9 1 -0.000041420 -0.000038219 0.000007145 10 6 0.000058694 0.000113379 0.000119252 11 6 -0.000085466 -0.000092431 0.000155510 12 1 -0.000044206 0.000014196 -0.000043353 13 1 0.000031951 0.000049140 -0.000021122 14 1 0.000004466 -0.000020839 -0.000022691 15 16 0.000008035 0.001113801 0.000948649 16 8 -0.000097900 -0.001080070 -0.000628038 17 1 -0.000003169 0.000049035 0.000053731 18 1 0.000056869 0.000020914 -0.000113219 19 8 -0.000069023 -0.000153303 -0.000471244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113801 RMS 0.000279932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048377 RMS 0.000140819 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -2.11D-05 DEPred=-1.37D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.0182D+00 4.1448D-01 Trust test= 1.55D+00 RLast= 1.38D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00657 0.01425 0.01593 0.01673 Eigenvalues --- 0.02068 0.02097 0.02116 0.02120 0.02125 Eigenvalues --- 0.02203 0.04445 0.05801 0.06120 0.06829 Eigenvalues --- 0.07085 0.10269 0.11179 0.11738 0.12201 Eigenvalues --- 0.13982 0.15940 0.16001 0.16007 0.16052 Eigenvalues --- 0.20451 0.21140 0.22001 0.22494 0.23076 Eigenvalues --- 0.24472 0.25429 0.28455 0.32349 0.32705 Eigenvalues --- 0.32921 0.33765 0.34851 0.34925 0.34988 Eigenvalues --- 0.35065 0.35226 0.36239 0.39335 0.41620 Eigenvalues --- 0.42297 0.44942 0.45848 0.48421 0.61265 Eigenvalues --- 0.89166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.63295756D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87543 -0.52054 -0.38623 -0.10761 0.13895 Iteration 1 RMS(Cart)= 0.01343773 RMS(Int)= 0.00011040 Iteration 2 RMS(Cart)= 0.00013241 RMS(Int)= 0.00002679 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63240 0.00018 0.00107 0.00032 0.00138 2.63378 R2 2.64609 -0.00005 -0.00158 0.00031 -0.00128 2.64481 R3 2.05755 0.00000 0.00001 0.00000 0.00002 2.05757 R4 2.66245 -0.00010 -0.00123 0.00033 -0.00090 2.66155 R5 2.05741 0.00003 -0.00006 0.00023 0.00018 2.05759 R6 2.65470 -0.00013 0.00093 -0.00012 0.00083 2.65553 R7 2.81572 0.00008 0.00092 -0.00015 0.00076 2.81648 R8 2.65817 -0.00019 -0.00141 -0.00017 -0.00157 2.65660 R9 2.84562 -0.00033 -0.00136 -0.00013 -0.00146 2.84416 R10 2.63292 0.00010 0.00111 0.00016 0.00126 2.63418 R11 2.05939 0.00002 0.00019 0.00000 0.00019 2.05958 R12 2.05659 -0.00001 -0.00004 -0.00004 -0.00008 2.05651 R13 2.09729 0.00000 -0.00022 -0.00015 -0.00036 2.09693 R14 3.44396 0.00002 0.00084 -0.00032 0.00049 3.44446 R15 2.09264 0.00004 -0.00018 0.00025 0.00007 2.09271 R16 2.10123 0.00001 -0.00069 0.00048 -0.00021 2.10102 R17 2.69712 -0.00016 0.00108 -0.00006 0.00102 2.69814 R18 2.09949 0.00007 0.00001 0.00012 0.00013 2.09962 R19 3.19662 -0.00105 -0.00512 -0.00125 -0.00637 3.19025 R20 2.76480 0.00044 0.00189 0.00030 0.00219 2.76699 A1 2.09286 -0.00004 -0.00006 -0.00012 -0.00018 2.09268 A2 2.09627 -0.00003 -0.00085 -0.00028 -0.00113 2.09514 A3 2.09405 0.00007 0.00091 0.00040 0.00131 2.09536 A4 2.10799 -0.00002 0.00056 -0.00005 0.00052 2.10852 A5 2.08772 -0.00004 -0.00111 -0.00031 -0.00142 2.08630 A6 2.08747 0.00005 0.00055 0.00036 0.00090 2.08837 A7 2.08140 0.00001 -0.00066 -0.00003 -0.00070 2.08071 A8 2.06030 0.00015 -0.00124 -0.00029 -0.00159 2.05871 A9 2.14129 -0.00017 0.00189 0.00032 0.00227 2.14357 A10 2.08566 0.00007 0.00020 0.00019 0.00038 2.08604 A11 2.16060 0.00000 -0.00164 0.00039 -0.00115 2.15946 A12 2.03648 -0.00007 0.00147 -0.00060 0.00080 2.03728 A13 2.10862 0.00000 0.00031 -0.00002 0.00031 2.10893 A14 2.08806 0.00005 0.00078 0.00012 0.00089 2.08895 A15 2.08651 -0.00004 -0.00109 -0.00011 -0.00121 2.08530 A16 2.08982 -0.00002 -0.00035 0.00002 -0.00033 2.08949 A17 2.09557 0.00007 0.00114 0.00033 0.00147 2.09704 A18 2.09779 -0.00005 -0.00079 -0.00035 -0.00114 2.09665 A19 1.91362 -0.00007 0.00019 -0.00005 0.00012 1.91374 A20 1.97575 0.00005 0.00185 0.00164 0.00354 1.97929 A21 1.94086 0.00007 -0.00135 -0.00068 -0.00204 1.93882 A22 1.87398 0.00004 -0.00038 0.00074 0.00034 1.87432 A23 1.85350 0.00000 0.00041 0.00008 0.00051 1.85401 A24 1.90097 -0.00009 -0.00078 -0.00178 -0.00258 1.89840 A25 1.92742 0.00002 0.00169 -0.00054 0.00114 1.92856 A26 2.00691 -0.00003 -0.00242 -0.00110 -0.00341 2.00350 A27 1.95025 -0.00001 0.00186 -0.00036 0.00145 1.95170 A28 1.87987 -0.00007 -0.00091 0.00153 0.00055 1.88043 A29 1.90899 0.00001 0.00128 -0.00035 0.00093 1.90992 A30 1.78352 0.00008 -0.00166 0.00100 -0.00067 1.78285 A31 1.69000 -0.00011 0.00120 0.00106 0.00230 1.69230 A32 1.88361 -0.00015 -0.00176 -0.00081 -0.00261 1.88101 A33 1.91383 0.00020 -0.00059 0.00066 0.00006 1.91389 A34 2.05507 0.00031 -0.00210 0.00095 -0.00113 2.05394 D1 -0.00019 -0.00001 -0.00086 0.00034 -0.00052 -0.00071 D2 -3.13911 -0.00002 -0.00036 0.00005 -0.00032 -3.13944 D3 3.13940 0.00000 -0.00135 0.00042 -0.00093 3.13847 D4 0.00047 -0.00001 -0.00086 0.00013 -0.00073 -0.00026 D5 0.00409 0.00000 -0.00075 -0.00001 -0.00075 0.00333 D6 -3.14033 -0.00001 -0.00035 -0.00077 -0.00112 -3.14145 D7 -3.13550 0.00000 -0.00025 -0.00009 -0.00034 -3.13584 D8 0.00326 -0.00002 0.00015 -0.00085 -0.00070 0.00256 D9 -0.00348 0.00000 0.00189 0.00007 0.00196 -0.00152 D10 3.11783 -0.00004 0.00146 -0.00004 0.00140 3.11923 D11 3.13545 0.00002 0.00139 0.00036 0.00176 3.13720 D12 -0.02643 -0.00003 0.00097 0.00025 0.00120 -0.02523 D13 0.00323 0.00000 -0.00132 -0.00081 -0.00211 0.00112 D14 -3.10560 -0.00002 -0.00299 -0.00019 -0.00317 -3.10877 D15 -3.11709 0.00005 -0.00082 -0.00068 -0.00148 -3.11857 D16 0.05727 0.00003 -0.00249 -0.00006 -0.00253 0.05473 D17 -1.47851 0.00008 0.01761 0.00778 0.02540 -1.45310 D18 2.71272 0.00004 0.01674 0.00580 0.02255 2.73527 D19 0.56596 0.00008 0.01744 0.00744 0.02488 0.59084 D20 1.64206 0.00003 0.01713 0.00766 0.02479 1.66684 D21 -0.44990 0.00000 0.01626 0.00568 0.02193 -0.42797 D22 -2.59666 0.00003 0.01696 0.00732 0.02426 -2.57240 D23 0.00064 -0.00001 -0.00027 0.00116 0.00087 0.00152 D24 -3.13880 0.00002 0.00059 0.00067 0.00125 -3.13754 D25 3.11176 0.00001 0.00122 0.00060 0.00182 3.11358 D26 -0.02767 0.00003 0.00208 0.00012 0.00220 -0.02547 D27 1.92688 0.00004 -0.01616 -0.00371 -0.01984 1.90705 D28 -0.20458 0.00014 -0.01451 -0.00450 -0.01896 -0.22354 D29 -2.22720 0.00006 -0.01207 -0.00479 -0.01685 -2.24405 D30 -1.18279 0.00002 -0.01776 -0.00312 -0.02086 -1.20365 D31 2.96893 0.00012 -0.01611 -0.00391 -0.01998 2.94895 D32 0.94631 0.00004 -0.01367 -0.00420 -0.01787 0.92844 D33 -0.00433 0.00000 0.00131 -0.00075 0.00057 -0.00376 D34 3.14009 0.00002 0.00091 0.00002 0.00093 3.14103 D35 3.13511 -0.00002 0.00046 -0.00026 0.00020 3.13531 D36 -0.00365 0.00000 0.00006 0.00050 0.00056 -0.00310 D37 0.83711 -0.00003 -0.01197 -0.00614 -0.01813 0.81897 D38 -1.13950 -0.00015 -0.01135 -0.00706 -0.01842 -1.15793 D39 -1.27737 0.00000 -0.01311 -0.00761 -0.02074 -1.29811 D40 3.02920 -0.00012 -0.01249 -0.00853 -0.02103 3.00817 D41 3.00576 0.00002 -0.01301 -0.00720 -0.02022 2.98555 D42 1.02915 -0.00010 -0.01239 -0.00812 -0.02051 1.00865 D43 0.81816 0.00005 0.01723 0.00332 0.02061 0.83877 D44 -1.33876 0.00010 0.01741 0.00362 0.02106 -1.31770 D45 2.93435 0.00008 0.01709 0.00297 0.02011 2.95446 D46 -1.06883 -0.00002 -0.00430 0.00161 -0.00273 -1.07156 D47 0.88301 -0.00018 -0.00595 0.00135 -0.00458 0.87843 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.052564 0.001800 NO RMS Displacement 0.013439 0.001200 NO Predicted change in Energy=-9.152858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.034568 -0.946902 -0.022984 2 6 0 -1.761018 -1.512256 0.007766 3 6 0 -0.614156 -0.701427 0.112376 4 6 0 -0.764848 0.693866 0.184278 5 6 0 -2.053860 1.253968 0.151986 6 6 0 -3.183004 0.442785 0.051436 7 1 0 0.926871 -1.693580 1.210439 8 1 0 -3.912523 -1.585376 -0.107054 9 1 0 -1.652335 -2.593968 -0.052555 10 6 0 0.714474 -1.374372 0.169138 11 6 0 0.389850 1.656489 0.256740 12 1 0 -2.173695 2.336005 0.203750 13 1 0 -4.175503 0.888542 0.027911 14 1 0 0.486066 2.221512 -0.695947 15 16 0 2.090954 -0.305292 -0.364444 16 8 0 1.654350 1.054799 0.535318 17 1 0 0.279790 2.370800 1.100614 18 1 0 0.720717 -2.296211 -0.444492 19 8 0 1.915055 -0.029046 -1.791578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393736 0.000000 3 C 2.436591 1.408432 0.000000 4 C 2.808327 2.427032 1.405247 0.000000 5 C 2.415830 2.785418 2.428556 1.405812 0.000000 6 C 1.399573 2.417879 2.812813 2.434782 1.393949 7 H 4.215668 2.950262 2.136556 3.100777 4.323554 8 H 1.088817 2.155807 3.421804 3.897136 3.403470 9 H 2.150410 1.088830 2.164886 3.413733 3.874232 10 C 3.778221 2.484575 1.490414 2.542879 3.817347 11 C 4.310745 3.837859 2.566833 1.505066 2.478853 12 H 3.401469 3.875284 3.415626 2.163758 1.089882 13 H 2.161754 3.404993 3.901068 3.419782 2.156455 14 H 4.783993 4.414252 3.226057 2.161778 2.847166 15 S 5.176797 4.053762 2.775229 3.074902 4.458416 16 O 5.128787 4.304976 2.899884 2.471037 3.733287 17 H 4.822301 4.520767 3.348780 2.177854 2.755563 18 H 4.012539 2.641615 2.152981 3.397472 4.545090 19 O 5.335649 4.353282 3.236363 3.407124 4.601723 6 7 8 9 10 6 C 0.000000 7 H 4.774769 0.000000 8 H 2.161193 5.016695 0.000000 9 H 3.402298 3.009677 2.475616 0.000000 10 C 4.301889 1.109645 4.640033 2.671769 0.000000 11 C 3.778956 3.524329 5.399300 4.725734 3.049455 12 H 2.150857 5.183096 4.300855 4.964085 4.702087 13 H 1.088258 5.839516 2.491515 4.301247 5.390047 14 H 4.145422 4.376821 5.846946 5.308065 3.705526 15 S 5.342959 2.400560 6.143826 4.398582 1.822729 16 O 4.899867 2.922088 6.194614 4.959159 2.630271 17 H 4.099873 4.117033 5.889421 5.450855 3.883672 18 H 4.794485 1.773262 4.699581 2.423562 1.107415 19 O 5.441464 3.572014 6.262623 4.725389 2.663776 11 12 13 14 15 11 C 0.000000 12 H 2.652605 0.000000 13 H 4.635143 2.476550 0.000000 14 H 1.111810 2.810141 4.902142 0.000000 15 S 2.669871 5.048418 6.391218 3.011694 0.000000 16 O 1.427794 4.050353 5.854254 2.059641 1.688207 17 H 1.111070 2.612502 4.816369 1.814516 3.547982 18 H 4.028031 5.500479 5.859931 4.530796 2.418205 19 O 3.059883 5.127639 6.422414 2.882261 1.464227 16 17 18 19 16 O 0.000000 17 H 1.985153 0.000000 18 H 3.613996 4.935865 0.000000 19 O 2.580142 4.098552 2.895017 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953518 -0.859802 0.133363 2 6 0 1.715006 -1.442937 -0.128440 3 6 0 0.556685 -0.651330 -0.252256 4 6 0 0.659731 0.742562 -0.106779 5 6 0 1.913621 1.320624 0.157630 6 6 0 3.054832 0.528863 0.275302 7 1 0 -0.808597 -1.507072 -1.655319 8 1 0 3.840487 -1.483948 0.229544 9 1 0 1.642679 -2.524049 -0.235756 10 6 0 -0.729308 -1.338322 -0.561450 11 6 0 -0.516002 1.679446 -0.178367 12 1 0 1.996028 2.401060 0.274726 13 1 0 4.019873 0.988485 0.479632 14 1 0 -0.742582 2.097347 0.826691 15 16 0 -2.198647 -0.389394 -0.048692 16 8 0 -1.715777 1.096682 -0.687800 17 1 0 -0.338326 2.511362 -0.893087 18 1 0 -0.769466 -2.339635 -0.090146 19 8 0 -2.198003 -0.320166 1.413897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1424338 0.7393101 0.6180007 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2436355169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001572 0.000857 0.000211 Ang= 0.21 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) = -0.780025796369E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130897 -0.000180708 -0.000029207 2 6 -0.000187380 0.000012054 0.000020078 3 6 -0.000078576 -0.000031805 0.000089831 4 6 0.000196638 -0.000333592 -0.000064383 5 6 -0.000280676 0.000085700 -0.000025404 6 6 0.000102316 0.000197363 0.000014831 7 1 -0.000045487 -0.000064758 0.000005371 8 1 -0.000005139 0.000026406 0.000026818 9 1 0.000027099 0.000010366 0.000001534 10 6 -0.000033842 0.000253050 -0.000015329 11 6 0.000390883 0.000067856 0.000278443 12 1 0.000018425 -0.000013658 -0.000013867 13 1 -0.000014013 -0.000028673 0.000000884 14 1 -0.000057328 0.000078627 -0.000043047 15 16 0.000112258 0.000253139 -0.000227886 16 8 -0.000298293 -0.000011052 -0.000111067 17 1 -0.000030545 0.000034527 -0.000032692 18 1 0.000014590 -0.000123379 -0.000113277 19 8 0.000038173 -0.000231461 0.000238367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390883 RMS 0.000138120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280582 RMS 0.000070091 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -1.13D-05 DEPred=-9.15D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 2.0182D+00 2.9243D-01 Trust test= 1.23D+00 RLast= 9.75D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00529 0.01422 0.01598 0.01666 Eigenvalues --- 0.02068 0.02091 0.02115 0.02118 0.02127 Eigenvalues --- 0.02206 0.04440 0.05786 0.05896 0.06769 Eigenvalues --- 0.07195 0.10274 0.11231 0.11701 0.12120 Eigenvalues --- 0.13142 0.16000 0.16004 0.16013 0.16218 Eigenvalues --- 0.20095 0.21186 0.22000 0.22561 0.23133 Eigenvalues --- 0.24210 0.24847 0.30634 0.32360 0.32658 Eigenvalues --- 0.32938 0.33962 0.34895 0.34928 0.35044 Eigenvalues --- 0.35128 0.35781 0.36649 0.39542 0.41799 Eigenvalues --- 0.42417 0.44970 0.45946 0.48823 0.61914 Eigenvalues --- 0.91795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.47492899D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27201 -0.43381 0.13521 -0.03452 0.06111 Iteration 1 RMS(Cart)= 0.00200215 RMS(Int)= 0.00004712 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00004702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63378 -0.00011 0.00017 -0.00022 -0.00006 2.63372 R2 2.64481 0.00013 -0.00004 -0.00008 -0.00014 2.64467 R3 2.05757 -0.00001 0.00000 -0.00006 -0.00006 2.05751 R4 2.66155 0.00004 -0.00008 -0.00006 -0.00013 2.66142 R5 2.05759 -0.00001 0.00005 -0.00004 0.00001 2.05760 R6 2.65553 -0.00006 0.00002 -0.00018 -0.00011 2.65542 R7 2.81648 -0.00002 -0.00002 -0.00004 -0.00007 2.81641 R8 2.65660 0.00019 -0.00011 0.00026 0.00016 2.65676 R9 2.84416 0.00017 -0.00030 0.00039 0.00012 2.84428 R10 2.63418 -0.00011 0.00012 -0.00016 -0.00005 2.63414 R11 2.05958 -0.00002 0.00002 -0.00003 -0.00001 2.05957 R12 2.05651 0.00000 -0.00001 -0.00002 -0.00003 2.05648 R13 2.09693 0.00001 -0.00011 -0.00004 -0.00015 2.09678 R14 3.44446 0.00007 0.00023 0.00015 0.00037 3.44482 R15 2.09271 0.00017 0.00001 0.00035 0.00037 2.09308 R16 2.10102 0.00007 0.00007 0.00001 0.00008 2.10110 R17 2.69814 -0.00023 0.00009 -0.00054 -0.00043 2.69771 R18 2.09962 0.00000 0.00011 -0.00009 0.00001 2.09963 R19 3.19025 0.00002 -0.00190 -0.00007 -0.00199 3.18826 R20 2.76699 -0.00028 0.00018 -0.00012 0.00006 2.76705 A1 2.09268 0.00002 -0.00003 0.00004 0.00000 2.09268 A2 2.09514 0.00002 -0.00014 0.00004 -0.00010 2.09504 A3 2.09536 -0.00004 0.00017 -0.00008 0.00009 2.09546 A4 2.10852 -0.00001 -0.00003 0.00008 0.00009 2.10860 A5 2.08630 0.00004 -0.00012 0.00004 -0.00010 2.08620 A6 2.08837 -0.00002 0.00015 -0.00012 0.00001 2.08838 A7 2.08071 0.00003 0.00004 -0.00006 -0.00003 2.08067 A8 2.05871 0.00008 0.00030 -0.00028 -0.00008 2.05863 A9 2.14357 -0.00012 -0.00034 0.00034 0.00012 2.14369 A10 2.08604 -0.00002 0.00001 -0.00001 -0.00003 2.08602 A11 2.15946 0.00010 0.00016 0.00009 0.00042 2.15988 A12 2.03728 -0.00008 -0.00015 -0.00009 -0.00037 2.03691 A13 2.10893 -0.00004 -0.00001 -0.00003 -0.00001 2.10893 A14 2.08895 0.00000 0.00015 0.00001 0.00015 2.08910 A15 2.08530 0.00004 -0.00015 0.00002 -0.00014 2.08516 A16 2.08949 0.00002 0.00001 -0.00002 -0.00002 2.08947 A17 2.09704 -0.00004 0.00016 -0.00009 0.00007 2.09712 A18 2.09665 0.00003 -0.00017 0.00012 -0.00005 2.09660 A19 1.91374 -0.00010 0.00034 -0.00021 0.00010 1.91384 A20 1.97929 0.00009 -0.00039 0.00093 0.00065 1.97994 A21 1.93882 0.00003 -0.00002 -0.00037 -0.00042 1.93840 A22 1.87432 0.00004 0.00040 0.00027 0.00066 1.87498 A23 1.85401 0.00000 0.00007 -0.00013 -0.00004 1.85397 A24 1.89840 -0.00006 -0.00036 -0.00054 -0.00096 1.89744 A25 1.92856 -0.00003 0.00015 0.00000 0.00011 1.92867 A26 2.00350 -0.00008 0.00027 -0.00034 0.00014 2.00364 A27 1.95170 0.00002 -0.00013 0.00015 -0.00003 1.95167 A28 1.88043 0.00006 -0.00060 0.00046 -0.00021 1.88022 A29 1.90992 -0.00004 0.00010 -0.00026 -0.00014 1.90977 A30 1.78285 0.00008 0.00020 -0.00001 0.00012 1.78297 A31 1.69230 -0.00006 0.00008 0.00089 0.00110 1.69341 A32 1.88101 -0.00013 -0.00065 -0.00048 -0.00112 1.87989 A33 1.91389 0.00013 0.00141 0.00048 0.00185 1.91574 A34 2.05394 0.00014 0.00204 0.00016 0.00236 2.05630 D1 -0.00071 0.00000 0.00012 0.00008 0.00020 -0.00051 D2 -3.13944 0.00000 0.00014 0.00032 0.00046 -3.13898 D3 3.13847 0.00001 0.00002 0.00024 0.00025 3.13872 D4 -0.00026 0.00001 0.00004 0.00048 0.00052 0.00026 D5 0.00333 0.00000 -0.00018 -0.00033 -0.00051 0.00282 D6 -3.14145 0.00000 -0.00039 0.00005 -0.00034 3.14139 D7 -3.13584 -0.00002 -0.00007 -0.00049 -0.00056 -3.13641 D8 0.00256 -0.00001 -0.00029 -0.00011 -0.00040 0.00216 D9 -0.00152 0.00001 0.00024 0.00024 0.00049 -0.00103 D10 3.11923 -0.00001 0.00050 0.00053 0.00104 3.12027 D11 3.13720 0.00001 0.00022 0.00001 0.00023 3.13743 D12 -0.02523 -0.00001 0.00048 0.00029 0.00078 -0.02446 D13 0.00112 -0.00001 -0.00054 -0.00031 -0.00086 0.00026 D14 -3.10877 -0.00002 -0.00157 -0.00028 -0.00186 -3.11063 D15 -3.11857 0.00001 -0.00082 -0.00061 -0.00143 -3.12000 D16 0.05473 0.00000 -0.00185 -0.00057 -0.00243 0.05230 D17 -1.45310 0.00004 -0.00113 0.00477 0.00364 -1.44946 D18 2.73527 0.00001 -0.00163 0.00395 0.00229 2.73756 D19 0.59084 -0.00001 -0.00084 0.00426 0.00340 0.59424 D20 1.66684 0.00002 -0.00085 0.00506 0.00421 1.67105 D21 -0.42797 -0.00001 -0.00135 0.00424 0.00286 -0.42511 D22 -2.57240 -0.00002 -0.00056 0.00455 0.00396 -2.56843 D23 0.00152 0.00001 0.00049 0.00007 0.00056 0.00207 D24 -3.13754 0.00001 0.00055 0.00010 0.00065 -3.13689 D25 3.11358 0.00002 0.00145 0.00004 0.00150 3.11509 D26 -0.02547 0.00002 0.00151 0.00007 0.00159 -0.02388 D27 1.90705 0.00004 0.00563 -0.00249 0.00317 1.91022 D28 -0.22354 0.00005 0.00612 -0.00285 0.00326 -0.22027 D29 -2.24405 -0.00001 0.00578 -0.00271 0.00304 -2.24101 D30 -1.20365 0.00004 0.00463 -0.00246 0.00219 -1.20146 D31 2.94895 0.00004 0.00512 -0.00282 0.00228 2.95123 D32 0.92844 -0.00002 0.00477 -0.00268 0.00206 0.93050 D33 -0.00376 0.00000 -0.00013 0.00026 0.00013 -0.00362 D34 3.14103 -0.00001 0.00008 -0.00012 -0.00003 3.14099 D35 3.13531 0.00000 -0.00019 0.00022 0.00004 3.13535 D36 -0.00310 -0.00001 0.00002 -0.00015 -0.00013 -0.00322 D37 0.81897 -0.00005 0.00082 -0.00421 -0.00337 0.81560 D38 -1.15793 -0.00014 -0.00056 -0.00495 -0.00552 -1.16345 D39 -1.29811 -0.00001 0.00035 -0.00472 -0.00438 -1.30249 D40 3.00817 -0.00009 -0.00103 -0.00547 -0.00652 3.00165 D41 2.98555 0.00001 0.00024 -0.00444 -0.00418 2.98136 D42 1.00865 -0.00008 -0.00114 -0.00518 -0.00633 1.00232 D43 0.83877 -0.00004 -0.00592 0.00210 -0.00378 0.83499 D44 -1.31770 0.00001 -0.00582 0.00198 -0.00386 -1.32156 D45 2.95446 -0.00001 -0.00579 0.00209 -0.00367 2.95079 D46 -1.07156 0.00004 0.00262 0.00117 0.00369 -1.06787 D47 0.87843 -0.00009 0.00231 0.00116 0.00345 0.88188 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.008071 0.001800 NO RMS Displacement 0.002002 0.001200 NO Predicted change in Energy=-1.471020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.034682 -0.946889 -0.021810 2 6 0 -1.761112 -1.512103 0.009124 3 6 0 -0.614267 -0.701224 0.112602 4 6 0 -0.764994 0.694040 0.183782 5 6 0 -2.054094 1.254107 0.150855 6 6 0 -3.183185 0.442800 0.051050 7 1 0 0.926113 -1.696617 1.208607 8 1 0 -3.912539 -1.585591 -0.104763 9 1 0 -1.652458 -2.593864 -0.050424 10 6 0 0.714371 -1.374167 0.168257 11 6 0 0.389291 1.657173 0.257372 12 1 0 -2.174117 2.336175 0.201437 13 1 0 -4.175659 0.888543 0.027059 14 1 0 0.484603 2.224280 -0.694219 15 16 0 2.091764 -0.304741 -0.362933 16 8 0 1.654220 1.055857 0.533622 17 1 0 0.279369 2.369770 1.102722 18 1 0 0.720668 -2.294303 -0.448271 19 8 0 1.919326 -0.032910 -1.791368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393703 0.000000 3 C 2.436561 1.408363 0.000000 4 C 2.808273 2.426896 1.405186 0.000000 5 C 2.415729 2.785291 2.428557 1.405895 0.000000 6 C 1.399499 2.417788 2.812814 2.434828 1.393925 7 H 4.214726 2.948555 2.136540 3.102474 4.325187 8 H 1.088785 2.155692 3.421688 3.897052 3.403386 9 H 2.150324 1.088833 2.164833 3.413614 3.874107 10 C 3.778107 2.484424 1.490378 2.542880 3.817398 11 C 4.310763 3.837991 2.567124 1.505130 2.478697 12 H 3.401311 3.875152 3.415672 2.163919 1.089878 13 H 2.161718 3.404917 3.901050 3.419800 2.156386 14 H 4.784748 4.415709 3.227545 2.161946 2.846115 15 S 5.177757 4.054725 2.775956 3.075309 4.458938 16 O 5.128869 4.305114 2.900107 2.471011 3.733284 17 H 4.821590 4.519785 3.348123 2.177892 2.756049 18 H 4.012487 2.642021 2.152796 3.396598 4.544169 19 O 5.339372 4.356077 3.238956 3.411048 4.606161 6 7 8 9 10 6 C 0.000000 7 H 4.775287 0.000000 8 H 2.161158 5.014959 0.000000 9 H 3.402169 3.006532 2.475386 0.000000 10 C 4.301865 1.109566 4.639777 2.671584 0.000000 11 C 3.778870 3.527171 5.399296 4.725970 3.050023 12 H 2.150744 5.185482 4.300711 4.963955 4.702244 13 H 1.088240 5.840135 2.491575 4.301129 5.390008 14 H 4.145089 4.380537 5.847857 5.309992 3.707489 15 S 5.343715 2.401207 6.144825 4.399652 1.822922 16 O 4.899918 2.926065 6.194641 4.959404 2.630935 17 H 4.099818 4.118858 5.888547 5.449712 3.883235 18 H 4.793863 1.773325 4.699668 2.424818 1.107609 19 O 5.445771 3.571308 6.266267 4.727263 2.662897 11 12 13 14 15 11 C 0.000000 12 H 2.652401 0.000000 13 H 4.634933 2.476331 0.000000 14 H 1.111854 2.807759 4.901273 0.000000 15 S 2.670637 5.048831 6.391918 3.014741 0.000000 16 O 1.427564 4.050398 5.854237 2.059322 1.687152 17 H 1.111078 2.614008 4.816468 1.814465 3.547666 18 H 4.027643 5.499384 5.859220 4.531425 2.417756 19 O 3.065082 5.132262 6.426865 2.890861 1.464259 16 17 18 19 16 O 0.000000 17 H 1.985059 0.000000 18 H 3.613752 4.934968 0.000000 19 O 2.580944 4.103424 2.890431 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953899 -0.860332 0.132606 2 6 0 1.715249 -1.442995 -0.129422 3 6 0 0.557019 -0.651214 -0.252185 4 6 0 0.660360 0.742522 -0.106006 5 6 0 1.914398 1.320146 0.159094 6 6 0 3.055441 0.528084 0.276078 7 1 0 -0.807869 -1.510115 -1.653674 8 1 0 3.840745 -1.484765 0.227697 9 1 0 1.642776 -2.524025 -0.237495 10 6 0 -0.729264 -1.338044 -0.560354 11 6 0 -0.514614 1.680378 -0.178652 12 1 0 1.997120 2.400424 0.277373 13 1 0 4.020509 0.987383 0.480908 14 1 0 -0.740201 2.100585 0.825716 15 16 0 -2.199038 -0.388073 -0.050094 16 8 0 -1.715215 1.097931 -0.685853 17 1 0 -0.336593 2.510759 -0.895080 18 1 0 -0.770149 -2.338082 -0.085959 19 8 0 -2.201868 -0.323464 1.412736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1426909 0.7389649 0.6176344 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2175009354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000308 0.000130 0.000110 Ang= -0.04 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) = -0.780052803012E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120763 -0.000241131 -0.000022793 2 6 -0.000223778 -0.000057527 -0.000011173 3 6 0.000033066 0.000039766 0.000065001 4 6 0.000153474 -0.000205840 -0.000013082 5 6 -0.000237609 0.000069130 -0.000033566 6 6 0.000089536 0.000261006 0.000026638 7 1 -0.000015588 -0.000039458 0.000007358 8 1 -0.000028342 0.000020230 0.000016726 9 1 0.000033235 0.000002286 0.000008727 10 6 -0.000023684 0.000174326 -0.000049842 11 6 0.000252475 0.000038873 0.000132198 12 1 0.000036853 -0.000011767 -0.000002937 13 1 -0.000028947 -0.000027449 -0.000001674 14 1 -0.000061422 0.000060095 -0.000024948 15 16 0.000109797 0.000023854 -0.000369208 16 8 -0.000200531 0.000131609 0.000063956 17 1 -0.000041958 0.000027157 -0.000023518 18 1 0.000000960 -0.000093404 -0.000065672 19 8 0.000031702 -0.000171755 0.000297809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369208 RMS 0.000119694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326142 RMS 0.000061263 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -2.70D-06 DEPred=-1.47D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 2.0182D+00 5.8852D-02 Trust test= 1.84D+00 RLast= 1.96D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00374 0.01420 0.01601 0.01674 Eigenvalues --- 0.02069 0.02078 0.02111 0.02119 0.02127 Eigenvalues --- 0.02205 0.04441 0.05558 0.05794 0.06619 Eigenvalues --- 0.07192 0.10235 0.11242 0.11795 0.12004 Eigenvalues --- 0.12520 0.15950 0.16001 0.16010 0.16128 Eigenvalues --- 0.19715 0.21238 0.21998 0.22422 0.23097 Eigenvalues --- 0.23816 0.24614 0.31065 0.32327 0.32754 Eigenvalues --- 0.32962 0.33029 0.34720 0.34931 0.34973 Eigenvalues --- 0.35054 0.35302 0.36897 0.39094 0.41590 Eigenvalues --- 0.42545 0.45183 0.45932 0.48706 0.63142 Eigenvalues --- 0.90704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.39694468D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.90353 -0.90269 -0.00123 -0.05036 0.05075 Iteration 1 RMS(Cart)= 0.00525962 RMS(Int)= 0.00001793 Iteration 2 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63372 -0.00008 -0.00012 -0.00005 -0.00016 2.63355 R2 2.64467 0.00020 -0.00001 0.00030 0.00028 2.64495 R3 2.05751 0.00001 -0.00006 0.00005 -0.00001 2.05749 R4 2.66142 0.00013 -0.00006 0.00034 0.00028 2.66170 R5 2.05760 0.00000 0.00001 0.00003 0.00004 2.05763 R6 2.65542 -0.00002 -0.00024 -0.00010 -0.00035 2.65507 R7 2.81641 -0.00001 -0.00001 0.00009 0.00008 2.81649 R8 2.65676 0.00015 0.00024 0.00005 0.00029 2.65704 R9 2.84428 0.00010 0.00013 -0.00002 0.00011 2.84439 R10 2.63414 -0.00008 -0.00012 -0.00008 -0.00019 2.63394 R11 2.05957 -0.00002 -0.00001 -0.00004 -0.00005 2.05952 R12 2.05648 0.00002 -0.00003 0.00003 0.00000 2.05648 R13 2.09678 0.00002 -0.00010 0.00001 -0.00009 2.09669 R14 3.44482 0.00004 0.00029 -0.00010 0.00019 3.44502 R15 2.09308 0.00011 0.00038 0.00024 0.00062 2.09370 R16 2.10110 0.00005 0.00014 -0.00003 0.00012 2.10122 R17 2.69771 -0.00010 -0.00065 -0.00009 -0.00074 2.69696 R18 2.09963 0.00000 0.00005 -0.00003 0.00003 2.09966 R19 3.18826 0.00020 -0.00164 0.00063 -0.00101 3.18724 R20 2.76705 -0.00033 -0.00005 -0.00009 -0.00015 2.76690 A1 2.09268 0.00001 0.00001 -0.00002 -0.00001 2.09267 A2 2.09504 0.00003 -0.00004 0.00013 0.00009 2.09514 A3 2.09546 -0.00004 0.00003 -0.00011 -0.00008 2.09538 A4 2.10860 -0.00002 0.00004 0.00002 0.00006 2.10867 A5 2.08620 0.00005 -0.00003 0.00010 0.00007 2.08627 A6 2.08838 -0.00002 -0.00002 -0.00012 -0.00013 2.08824 A7 2.08067 0.00002 -0.00001 -0.00012 -0.00013 2.08055 A8 2.05863 0.00004 0.00005 -0.00055 -0.00048 2.05814 A9 2.14369 -0.00006 -0.00004 0.00067 0.00061 2.14430 A10 2.08602 0.00000 0.00002 0.00015 0.00017 2.08618 A11 2.15988 0.00008 0.00038 -0.00011 0.00025 2.16013 A12 2.03691 -0.00008 -0.00038 -0.00004 -0.00040 2.03651 A13 2.10893 -0.00002 -0.00006 -0.00001 -0.00007 2.10885 A14 2.08910 -0.00003 0.00012 -0.00020 -0.00007 2.08903 A15 2.08516 0.00005 -0.00006 0.00020 0.00014 2.08530 A16 2.08947 0.00002 0.00000 -0.00002 -0.00002 2.08945 A17 2.09712 -0.00005 0.00000 -0.00012 -0.00012 2.09700 A18 2.09660 0.00003 0.00000 0.00014 0.00014 2.09674 A19 1.91384 -0.00006 0.00003 -0.00020 -0.00017 1.91367 A20 1.97994 0.00007 0.00064 0.00140 0.00202 1.98196 A21 1.93840 0.00001 -0.00036 -0.00053 -0.00089 1.93751 A22 1.87498 0.00001 0.00059 -0.00007 0.00052 1.87550 A23 1.85397 0.00000 -0.00009 -0.00012 -0.00022 1.85375 A24 1.89744 -0.00003 -0.00082 -0.00056 -0.00137 1.89607 A25 1.92867 -0.00003 -0.00002 -0.00019 -0.00021 1.92846 A26 2.00364 -0.00006 -0.00016 -0.00081 -0.00099 2.00265 A27 1.95167 0.00000 0.00010 -0.00001 0.00009 1.95176 A28 1.88022 0.00007 0.00012 0.00102 0.00114 1.88136 A29 1.90977 -0.00003 -0.00018 -0.00028 -0.00046 1.90931 A30 1.78297 0.00006 0.00015 0.00035 0.00051 1.78347 A31 1.69341 -0.00004 0.00055 0.00088 0.00141 1.69482 A32 1.87989 -0.00010 -0.00100 -0.00050 -0.00151 1.87838 A33 1.91574 0.00008 0.00188 -0.00042 0.00146 1.91721 A34 2.05630 0.00006 0.00177 -0.00077 0.00097 2.05727 D1 -0.00051 0.00000 0.00019 0.00003 0.00022 -0.00029 D2 -3.13898 0.00000 0.00043 -0.00013 0.00030 -3.13868 D3 3.13872 0.00001 0.00024 0.00009 0.00033 3.13905 D4 0.00026 0.00000 0.00048 -0.00007 0.00042 0.00067 D5 0.00282 0.00000 -0.00048 -0.00013 -0.00061 0.00221 D6 3.14139 0.00000 -0.00033 -0.00016 -0.00049 3.14090 D7 -3.13641 -0.00001 -0.00053 -0.00019 -0.00073 -3.13713 D8 0.00216 -0.00001 -0.00038 -0.00022 -0.00061 0.00155 D9 -0.00103 0.00001 0.00046 0.00020 0.00066 -0.00037 D10 3.12027 0.00000 0.00076 -0.00006 0.00070 3.12097 D11 3.13743 0.00001 0.00022 0.00035 0.00057 3.13801 D12 -0.02446 0.00000 0.00052 0.00010 0.00062 -0.02383 D13 0.00026 -0.00001 -0.00082 -0.00031 -0.00113 -0.00087 D14 -3.11063 -0.00002 -0.00159 -0.00010 -0.00169 -3.11232 D15 -3.12000 -0.00001 -0.00114 -0.00003 -0.00116 -3.12116 D16 0.05230 -0.00001 -0.00191 0.00018 -0.00173 0.05057 D17 -1.44946 0.00002 0.00341 0.00733 0.01074 -1.43873 D18 2.73756 0.00001 0.00222 0.00662 0.00885 2.74641 D19 0.59424 -0.00002 0.00310 0.00674 0.00984 0.60408 D20 1.67105 0.00001 0.00372 0.00705 0.01078 1.68183 D21 -0.42511 0.00000 0.00253 0.00635 0.00888 -0.41623 D22 -2.56843 -0.00002 0.00341 0.00646 0.00988 -2.55856 D23 0.00207 0.00001 0.00054 0.00021 0.00075 0.00282 D24 -3.13689 0.00000 0.00068 -0.00003 0.00065 -3.13624 D25 3.11509 0.00002 0.00127 0.00001 0.00128 3.11637 D26 -0.02388 0.00001 0.00141 -0.00023 0.00118 -0.02270 D27 1.91022 0.00004 0.00188 -0.00632 -0.00444 1.90578 D28 -0.22027 0.00001 0.00186 -0.00692 -0.00506 -0.22533 D29 -2.24101 -0.00002 0.00171 -0.00682 -0.00511 -2.24612 D30 -1.20146 0.00003 0.00112 -0.00611 -0.00499 -1.20645 D31 2.95123 0.00000 0.00110 -0.00672 -0.00561 2.94562 D32 0.93050 -0.00003 0.00095 -0.00662 -0.00567 0.92483 D33 -0.00362 0.00000 0.00012 0.00001 0.00013 -0.00349 D34 3.14099 -0.00001 -0.00003 0.00004 0.00001 3.14100 D35 3.13535 0.00001 -0.00002 0.00025 0.00023 3.13557 D36 -0.00322 0.00000 -0.00017 0.00028 0.00011 -0.00311 D37 0.81560 -0.00004 -0.00268 -0.00603 -0.00871 0.80689 D38 -1.16345 -0.00009 -0.00467 -0.00579 -0.01045 -1.17390 D39 -1.30249 -0.00002 -0.00353 -0.00662 -0.01015 -1.31263 D40 3.00165 -0.00006 -0.00552 -0.00637 -0.01189 2.98976 D41 2.98136 0.00000 -0.00331 -0.00616 -0.00948 2.97189 D42 1.00232 -0.00004 -0.00530 -0.00592 -0.01122 0.99110 D43 0.83499 -0.00003 -0.00182 0.00603 0.00420 0.83919 D44 -1.32156 0.00000 -0.00177 0.00605 0.00429 -1.31727 D45 2.95079 -0.00002 -0.00169 0.00581 0.00413 2.95492 D46 -1.06787 0.00003 0.00214 0.00012 0.00226 -1.06561 D47 0.88188 -0.00007 0.00180 -0.00017 0.00163 0.88351 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.025160 0.001800 NO RMS Displacement 0.005260 0.001200 NO Predicted change in Energy=-1.543994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.035360 -0.946980 -0.018543 2 6 0 -1.761740 -1.511951 0.010877 3 6 0 -0.614667 -0.700796 0.111659 4 6 0 -0.765578 0.694284 0.182457 5 6 0 -2.054860 1.254368 0.150490 6 6 0 -3.183923 0.442928 0.052891 7 1 0 0.922569 -1.706088 1.202796 8 1 0 -3.913331 -1.585820 -0.099092 9 1 0 -1.652953 -2.593764 -0.047824 10 6 0 0.713880 -1.374208 0.164846 11 6 0 0.388375 1.657956 0.255382 12 1 0 -2.174756 2.336464 0.200185 13 1 0 -4.176523 0.888431 0.029601 14 1 0 0.485798 2.221464 -0.698203 15 16 0 2.094771 -0.303598 -0.355108 16 8 0 1.651625 1.056913 0.537811 17 1 0 0.275932 2.374154 1.097370 18 1 0 0.720719 -2.289265 -0.459771 19 8 0 1.932640 -0.034155 -1.785123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393616 0.000000 3 C 2.436661 1.408513 0.000000 4 C 2.808214 2.426779 1.405003 0.000000 5 C 2.415758 2.785307 2.428648 1.406046 0.000000 6 C 1.399649 2.417834 2.812940 2.434822 1.393823 7 H 4.211071 2.943447 2.136419 3.106882 4.328595 8 H 1.088778 2.155665 3.421822 3.896986 3.403362 9 H 2.150304 1.088853 2.164903 3.413463 3.874143 10 C 3.777957 2.484225 1.490420 2.543181 3.817793 11 C 4.310765 3.838110 2.567189 1.505187 2.478565 12 H 3.401395 3.875141 3.415649 2.163989 1.089851 13 H 2.161783 3.404902 3.901178 3.419884 2.156380 14 H 4.785345 4.415044 3.225911 2.161893 2.847894 15 S 5.181260 4.057923 2.777893 3.076741 4.461202 16 O 5.127665 4.304391 2.899521 2.469948 3.731895 17 H 4.820772 4.520441 3.349643 2.178019 2.753741 18 H 4.013047 2.643546 2.152446 3.394570 4.542422 19 O 5.351176 4.365540 3.245145 3.417949 4.615956 6 7 8 9 10 6 C 0.000000 7 H 4.775335 0.000000 8 H 2.161239 5.009522 0.000000 9 H 3.402280 2.997555 2.475457 0.000000 10 C 4.302021 1.109521 4.639561 2.671038 0.000000 11 C 3.778705 3.535498 5.399297 4.726106 3.050929 12 H 2.150719 5.190460 4.300758 4.963964 4.702611 13 H 1.088242 5.840261 2.491535 4.301172 5.390164 14 H 4.146587 4.385228 5.848648 5.308830 3.704826 15 S 5.346809 2.401687 6.148733 4.402808 1.823025 16 O 4.898433 2.933922 6.193417 4.958896 2.632265 17 H 4.097702 4.132508 5.887515 5.450897 3.887367 18 H 4.793113 1.773406 4.700994 2.428321 1.107936 19 O 5.457574 3.569771 6.278992 4.735640 2.661484 11 12 13 14 15 11 C 0.000000 12 H 2.651992 0.000000 13 H 4.634808 2.476483 0.000000 14 H 1.111916 2.810493 4.903459 0.000000 15 S 2.670613 5.050458 6.395159 3.013709 0.000000 16 O 1.427171 4.048757 5.852689 2.059869 1.686616 17 H 1.111092 2.610025 4.813715 1.814233 3.547988 18 H 4.025227 5.496971 5.858346 4.523131 2.416991 19 O 3.067842 5.141204 6.439430 2.891810 1.464182 16 17 18 19 16 O 0.000000 17 H 1.985135 0.000000 18 H 3.613677 4.936598 0.000000 19 O 2.581747 4.105289 2.882852 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955769 -0.860658 0.130863 2 6 0 1.716716 -1.443383 -0.128646 3 6 0 0.557952 -0.651713 -0.248787 4 6 0 0.661628 0.741887 -0.103301 5 6 0 1.916129 1.319754 0.159874 6 6 0 3.057386 0.527866 0.274715 7 1 0 -0.804712 -1.521946 -1.645257 8 1 0 3.842997 -1.484883 0.223629 9 1 0 1.644064 -2.524417 -0.236754 10 6 0 -0.728706 -1.339476 -0.553486 11 6 0 -0.513066 1.680235 -0.175317 12 1 0 1.998771 2.400008 0.278187 13 1 0 4.022804 0.987098 0.478054 14 1 0 -0.740332 2.097299 0.830051 15 16 0 -2.200398 -0.386282 -0.054525 16 8 0 -1.711592 1.098726 -0.687370 17 1 0 -0.333326 2.513208 -0.888321 18 1 0 -0.771115 -2.335324 -0.069740 19 8 0 -2.212861 -0.323425 1.408253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1453622 0.7380069 0.6166750 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1712622374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 0.000411 0.000189 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780072893363E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128128 -0.000176276 -0.000012003 2 6 -0.000199688 -0.000053250 -0.000024649 3 6 0.000087472 0.000036172 0.000057075 4 6 0.000065658 -0.000064093 0.000007908 5 6 -0.000206098 0.000003919 -0.000030509 6 6 0.000079094 0.000193001 0.000017265 7 1 0.000012483 -0.000005777 0.000006835 8 1 -0.000028385 0.000020398 0.000006054 9 1 0.000029664 0.000011182 0.000010244 10 6 -0.000034694 0.000028125 -0.000086195 11 6 0.000025189 0.000033787 0.000003562 12 1 0.000030652 -0.000003851 0.000004272 13 1 -0.000025025 -0.000026831 0.000001822 14 1 -0.000006884 0.000030722 -0.000002161 15 16 0.000061697 -0.000145513 -0.000295292 16 8 -0.000000538 0.000213710 0.000129451 17 1 -0.000015837 0.000001942 -0.000010182 18 1 -0.000022330 -0.000038494 -0.000007264 19 8 0.000019441 -0.000058873 0.000223766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295292 RMS 0.000088548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245855 RMS 0.000045174 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 DE= -2.01D-06 DEPred=-1.54D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 2.0182D+00 1.1564D-01 Trust test= 1.30D+00 RLast= 3.85D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00044 0.00336 0.01419 0.01600 0.01687 Eigenvalues --- 0.02068 0.02080 0.02111 0.02119 0.02129 Eigenvalues --- 0.02203 0.04449 0.05634 0.05907 0.06490 Eigenvalues --- 0.07089 0.10251 0.11243 0.11723 0.12028 Eigenvalues --- 0.12748 0.15603 0.16001 0.16012 0.16037 Eigenvalues --- 0.19904 0.21161 0.21956 0.22049 0.22998 Eigenvalues --- 0.23905 0.24542 0.28170 0.32339 0.32700 Eigenvalues --- 0.32914 0.33137 0.34710 0.34926 0.34972 Eigenvalues --- 0.35050 0.35342 0.36846 0.39704 0.41581 Eigenvalues --- 0.42635 0.45163 0.45956 0.49247 0.62639 Eigenvalues --- 0.86940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.50960295D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71118 -1.01659 0.20654 0.10847 -0.00960 Iteration 1 RMS(Cart)= 0.00407895 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63355 -0.00009 -0.00023 -0.00012 -0.00035 2.63320 R2 2.64495 0.00013 0.00036 0.00000 0.00036 2.64531 R3 2.05749 0.00001 0.00001 0.00001 0.00001 2.05751 R4 2.66170 0.00011 0.00032 0.00006 0.00038 2.66209 R5 2.05763 -0.00001 0.00001 -0.00003 -0.00002 2.05761 R6 2.65507 0.00003 -0.00029 0.00003 -0.00026 2.65481 R7 2.81649 -0.00001 0.00001 -0.00003 -0.00002 2.81647 R8 2.65704 0.00011 0.00030 0.00007 0.00037 2.65741 R9 2.84439 0.00008 0.00018 0.00002 0.00020 2.84459 R10 2.63394 -0.00008 -0.00024 -0.00009 -0.00033 2.63362 R11 2.05952 -0.00001 -0.00005 0.00001 -0.00004 2.05948 R12 2.05648 0.00001 0.00002 0.00000 0.00002 2.05650 R13 2.09669 0.00001 0.00002 0.00001 0.00004 2.09672 R14 3.44502 0.00002 -0.00002 0.00001 -0.00001 3.44501 R15 2.09370 0.00004 0.00032 0.00002 0.00034 2.09403 R16 2.10122 0.00002 0.00008 -0.00004 0.00004 2.10125 R17 2.69696 0.00005 -0.00050 0.00019 -0.00031 2.69665 R18 2.09966 0.00000 0.00000 -0.00003 -0.00003 2.09963 R19 3.18724 0.00025 0.00050 0.00016 0.00066 3.18790 R20 2.76690 -0.00023 -0.00032 0.00001 -0.00031 2.76659 A1 2.09267 0.00001 0.00001 0.00002 0.00003 2.09270 A2 2.09514 0.00003 0.00020 0.00008 0.00028 2.09542 A3 2.09538 -0.00004 -0.00021 -0.00010 -0.00030 2.09507 A4 2.10867 -0.00001 -0.00003 0.00004 0.00001 2.10868 A5 2.08627 0.00004 0.00021 0.00005 0.00026 2.08653 A6 2.08824 -0.00003 -0.00018 -0.00009 -0.00027 2.08797 A7 2.08055 0.00001 -0.00002 -0.00005 -0.00007 2.08048 A8 2.05814 -0.00003 -0.00018 -0.00040 -0.00057 2.05757 A9 2.14430 0.00002 0.00019 0.00045 0.00065 2.14495 A10 2.08618 -0.00002 0.00009 -0.00004 0.00006 2.08624 A11 2.16013 0.00002 0.00015 -0.00013 0.00001 2.16014 A12 2.03651 -0.00001 -0.00024 0.00017 -0.00007 2.03644 A13 2.10885 -0.00001 -0.00008 0.00004 -0.00004 2.10881 A14 2.08903 -0.00003 -0.00018 -0.00007 -0.00024 2.08878 A15 2.08530 0.00003 0.00026 0.00003 0.00028 2.08559 A16 2.08945 0.00001 0.00002 -0.00002 0.00001 2.08946 A17 2.09700 -0.00004 -0.00024 -0.00007 -0.00032 2.09668 A18 2.09674 0.00003 0.00022 0.00009 0.00031 2.09705 A19 1.91367 -0.00001 -0.00017 -0.00001 -0.00018 1.91349 A20 1.98196 0.00002 0.00093 0.00054 0.00147 1.98343 A21 1.93751 -0.00001 -0.00032 -0.00032 -0.00064 1.93687 A22 1.87550 -0.00002 0.00013 -0.00022 -0.00009 1.87541 A23 1.85375 0.00000 -0.00019 0.00000 -0.00019 1.85356 A24 1.89607 0.00002 -0.00044 -0.00002 -0.00046 1.89561 A25 1.92846 0.00000 -0.00028 0.00031 0.00003 1.92849 A26 2.00265 -0.00002 -0.00046 -0.00014 -0.00061 2.00204 A27 1.95176 0.00000 -0.00004 0.00005 0.00001 1.95177 A28 1.88136 0.00002 0.00084 -0.00010 0.00074 1.88210 A29 1.90931 -0.00001 -0.00037 0.00003 -0.00034 1.90898 A30 1.78347 0.00001 0.00037 -0.00019 0.00019 1.78366 A31 1.69482 0.00001 0.00044 0.00068 0.00112 1.69594 A32 1.87838 -0.00003 -0.00048 -0.00015 -0.00063 1.87775 A33 1.91721 0.00000 0.00045 -0.00042 0.00003 1.91723 A34 2.05727 -0.00004 0.00001 -0.00038 -0.00037 2.05690 D1 -0.00029 0.00000 0.00013 -0.00003 0.00010 -0.00019 D2 -3.13868 0.00000 0.00010 -0.00009 0.00001 -3.13866 D3 3.13905 0.00001 0.00023 0.00001 0.00025 3.13930 D4 0.00067 0.00000 0.00020 -0.00004 0.00016 0.00083 D5 0.00221 0.00000 -0.00021 0.00003 -0.00018 0.00203 D6 3.14090 0.00000 -0.00014 0.00005 -0.00009 3.14081 D7 -3.13713 0.00000 -0.00031 -0.00001 -0.00033 -3.13746 D8 0.00155 0.00000 -0.00024 0.00000 -0.00024 0.00132 D9 -0.00037 0.00000 0.00015 0.00002 0.00017 -0.00021 D10 3.12097 0.00001 0.00004 0.00044 0.00048 3.12145 D11 3.13801 0.00000 0.00018 0.00008 0.00026 3.13826 D12 -0.02383 0.00001 0.00007 0.00050 0.00057 -0.02326 D13 -0.00087 -0.00001 -0.00034 -0.00001 -0.00035 -0.00122 D14 -3.11232 -0.00001 -0.00033 -0.00014 -0.00047 -3.11278 D15 -3.12116 -0.00002 -0.00023 -0.00044 -0.00067 -3.12183 D16 0.05057 -0.00002 -0.00021 -0.00057 -0.00078 0.04979 D17 -1.43873 -0.00001 0.00429 0.00295 0.00724 -1.43149 D18 2.74641 0.00001 0.00363 0.00287 0.00650 2.75291 D19 0.60408 -0.00002 0.00376 0.00275 0.00651 0.61059 D20 1.68183 0.00000 0.00418 0.00338 0.00756 1.68938 D21 -0.41623 0.00002 0.00351 0.00330 0.00681 -0.40941 D22 -2.55856 -0.00001 0.00365 0.00317 0.00683 -2.55173 D23 0.00282 0.00001 0.00027 0.00001 0.00028 0.00310 D24 -3.13624 0.00000 0.00015 -0.00010 0.00005 -3.13619 D25 3.11637 0.00001 0.00026 0.00013 0.00038 3.11675 D26 -0.02270 0.00000 0.00014 0.00002 0.00015 -0.02254 D27 1.90578 0.00000 -0.00252 -0.00236 -0.00488 1.90090 D28 -0.22533 -0.00002 -0.00307 -0.00237 -0.00545 -0.23078 D29 -2.24612 -0.00001 -0.00322 -0.00207 -0.00529 -2.25140 D30 -1.20645 0.00000 -0.00251 -0.00249 -0.00499 -1.21145 D31 2.94562 -0.00002 -0.00306 -0.00250 -0.00556 2.94006 D32 0.92483 -0.00001 -0.00321 -0.00219 -0.00540 0.91943 D33 -0.00349 0.00000 0.00001 -0.00002 -0.00001 -0.00350 D34 3.14100 -0.00001 -0.00006 -0.00004 -0.00010 3.14091 D35 3.13557 0.00000 0.00013 0.00009 0.00022 3.13579 D36 -0.00311 0.00000 0.00006 0.00007 0.00013 -0.00298 D37 0.80689 -0.00002 -0.00354 -0.00292 -0.00646 0.80043 D38 -1.17390 -0.00002 -0.00407 -0.00269 -0.00677 -1.18067 D39 -1.31263 -0.00001 -0.00401 -0.00310 -0.00711 -1.31974 D40 2.98976 -0.00001 -0.00454 -0.00288 -0.00741 2.98235 D41 2.97189 -0.00001 -0.00364 -0.00297 -0.00661 2.96528 D42 0.99110 0.00000 -0.00417 -0.00275 -0.00691 0.98418 D43 0.83919 -0.00002 0.00250 0.00199 0.00449 0.84368 D44 -1.31727 -0.00003 0.00254 0.00176 0.00430 -1.31297 D45 2.95492 -0.00003 0.00245 0.00185 0.00430 2.95922 D46 -1.06561 0.00003 0.00062 0.00051 0.00113 -1.06448 D47 0.88351 -0.00001 0.00041 0.00053 0.00094 0.88445 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.018459 0.001800 NO RMS Displacement 0.004079 0.001200 NO Predicted change in Energy=-4.396194D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.035801 -0.947132 -0.016318 2 6 0 -1.762254 -1.511872 0.011860 3 6 0 -0.614980 -0.700443 0.110984 4 6 0 -0.766034 0.694495 0.181564 5 6 0 -2.055580 1.254519 0.150623 6 6 0 -3.184490 0.442979 0.054588 7 1 0 0.919917 -1.712983 1.198465 8 1 0 -3.913987 -1.585879 -0.095342 9 1 0 -1.653136 -2.593663 -0.046411 10 6 0 0.713339 -1.374435 0.162227 11 6 0 0.387895 1.658443 0.253352 12 1 0 -2.175273 2.336626 0.200127 13 1 0 -4.177326 0.888029 0.032150 14 1 0 0.487613 2.218171 -0.702242 15 16 0 2.096932 -0.303141 -0.349042 16 8 0 1.649796 1.057831 0.541838 17 1 0 0.273343 2.378251 1.091952 18 1 0 0.720238 -2.285878 -0.467966 19 8 0 1.942408 -0.033584 -1.779708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393430 0.000000 3 C 2.436685 1.408715 0.000000 4 C 2.808192 2.426790 1.404867 0.000000 5 C 2.415776 2.785357 2.428740 1.406241 0.000000 6 C 1.399838 2.417855 2.813001 2.434813 1.393650 7 H 4.208317 2.939816 2.136296 3.110059 4.331008 8 H 1.088785 2.155673 3.421990 3.896973 3.403239 9 H 2.150286 1.088842 2.164908 3.413343 3.874183 10 C 3.777633 2.483960 1.490410 2.543500 3.818173 11 C 4.310851 3.838275 2.567172 1.505291 2.478765 12 H 3.401533 3.875173 3.415589 2.164000 1.089832 13 H 2.161769 3.404777 3.901252 3.420043 2.156422 14 H 4.785821 4.414189 3.224183 2.162020 2.850234 15 S 5.183664 4.060122 2.779197 3.077887 4.463107 16 O 5.127010 4.304222 2.899375 2.469421 3.731159 17 H 4.820463 4.521427 3.351085 2.178105 2.751864 18 H 4.012985 2.644255 2.152114 3.393157 4.541171 19 O 5.359728 4.372593 3.249562 3.422330 4.622694 6 7 8 9 10 6 C 0.000000 7 H 4.775226 0.000000 8 H 2.161228 5.005669 0.000000 9 H 3.402417 2.990973 2.475777 0.000000 10 C 4.302052 1.109539 4.639310 2.670253 0.000000 11 C 3.778730 3.541581 5.399389 4.726106 3.051651 12 H 2.150721 5.193863 4.300753 4.963987 4.702924 13 H 1.088254 5.840158 2.491148 4.301149 5.390201 14 H 4.148306 4.387886 5.849206 5.307229 3.702038 15 S 5.349115 2.401623 6.151498 4.404666 1.823019 16 O 4.897528 2.939607 6.192809 4.958711 2.633814 17 H 4.096097 4.143380 5.887081 5.452259 3.891098 18 H 4.792350 1.773435 4.701584 2.430091 1.108115 19 O 5.465971 3.568667 6.288408 4.741969 2.660754 11 12 13 14 15 11 C 0.000000 12 H 2.651904 0.000000 13 H 4.635053 2.476867 0.000000 14 H 1.111935 2.814119 4.906146 0.000000 15 S 2.670487 5.051900 6.397695 3.011922 0.000000 16 O 1.427008 4.047621 5.851834 2.060290 1.686963 17 H 1.111078 2.606301 4.811694 1.814020 3.548493 18 H 4.023484 5.495260 5.857468 4.516133 2.416749 19 O 3.068029 5.147130 6.448515 2.889250 1.464017 16 17 18 19 16 O 0.000000 17 H 1.985134 0.000000 18 H 3.614440 4.938336 0.000000 19 O 2.581934 4.104773 2.878749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957141 -0.860731 0.129749 2 6 0 1.717928 -1.443630 -0.127595 3 6 0 0.558678 -0.652067 -0.246109 4 6 0 0.662471 0.741462 -0.101355 5 6 0 1.917437 1.319654 0.159928 6 6 0 3.058812 0.528018 0.273225 7 1 0 -0.802350 -1.530912 -1.638587 8 1 0 3.844822 -1.484536 0.221081 9 1 0 1.645002 -2.524662 -0.235431 10 6 0 -0.728049 -1.340937 -0.547961 11 6 0 -0.512413 1.679818 -0.172318 12 1 0 1.999855 2.399967 0.277674 13 1 0 4.024642 0.987106 0.474983 14 1 0 -0.741632 2.093440 0.834050 15 16 0 -2.201297 -0.385622 -0.057750 16 8 0 -1.709120 1.099252 -0.689220 17 1 0 -0.331447 2.515469 -0.881849 18 1 0 -0.771037 -2.333705 -0.057570 19 8 0 -2.220772 -0.321970 1.404753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1473755 0.7373177 0.6159696 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1370565866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000210 0.000295 0.000100 Ang= 0.04 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) = -0.780080693282E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059276 -0.000087394 -0.000000606 2 6 -0.000102575 -0.000034874 -0.000008955 3 6 0.000057056 0.000054592 0.000014535 4 6 0.000037158 0.000002907 0.000003135 5 6 -0.000086524 -0.000016471 -0.000008136 6 6 0.000034879 0.000097175 0.000004190 7 1 0.000017531 0.000003463 0.000005006 8 1 -0.000015951 0.000008932 -0.000001542 9 1 0.000013156 0.000002909 0.000006321 10 6 -0.000008633 -0.000021904 -0.000047293 11 6 -0.000088386 0.000010359 -0.000030092 12 1 0.000015566 0.000002453 0.000000274 13 1 -0.000011478 -0.000011872 0.000002088 14 1 0.000009151 0.000005873 0.000001594 15 16 0.000017637 -0.000088105 -0.000076847 16 8 0.000068344 0.000069010 0.000055141 17 1 -0.000003880 -0.000002080 0.000004288 18 1 -0.000013780 -0.000000954 0.000009451 19 8 0.000001454 0.000005981 0.000067447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102575 RMS 0.000040575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087529 RMS 0.000020116 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 DE= -7.80D-07 DEPred=-4.40D-07 R= 1.77D+00 Trust test= 1.77D+00 RLast= 2.84D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00034 0.00337 0.01420 0.01601 0.01681 Eigenvalues --- 0.02069 0.02086 0.02114 0.02119 0.02129 Eigenvalues --- 0.02203 0.04363 0.05708 0.06025 0.06592 Eigenvalues --- 0.07000 0.10299 0.11288 0.11687 0.11910 Eigenvalues --- 0.13330 0.13655 0.16002 0.16011 0.16029 Eigenvalues --- 0.20211 0.21136 0.21866 0.22006 0.23033 Eigenvalues --- 0.24229 0.24669 0.25287 0.32328 0.32676 Eigenvalues --- 0.32953 0.33157 0.34764 0.34916 0.34971 Eigenvalues --- 0.35053 0.35427 0.36253 0.39569 0.41039 Eigenvalues --- 0.43009 0.45178 0.46018 0.47798 0.59741 Eigenvalues --- 0.85560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.66845703D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.82194 -1.09658 0.19878 0.12733 -0.05147 Iteration 1 RMS(Cart)= 0.00255806 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63320 -0.00004 -0.00017 -0.00004 -0.00021 2.63299 R2 2.64531 0.00007 0.00016 0.00009 0.00025 2.64556 R3 2.05751 0.00001 0.00002 0.00001 0.00003 2.05753 R4 2.66209 0.00007 0.00020 0.00011 0.00031 2.66240 R5 2.05761 0.00000 -0.00002 0.00001 -0.00001 2.05760 R6 2.65481 0.00001 -0.00007 -0.00008 -0.00015 2.65467 R7 2.81647 0.00001 0.00001 0.00005 0.00005 2.81652 R8 2.65741 0.00004 0.00013 0.00005 0.00018 2.65759 R9 2.84459 0.00000 0.00005 -0.00009 -0.00004 2.84454 R10 2.63362 -0.00004 -0.00015 -0.00005 -0.00020 2.63342 R11 2.05948 0.00000 -0.00001 0.00001 0.00000 2.05948 R12 2.05650 0.00001 0.00002 0.00000 0.00002 2.05652 R13 2.09672 0.00001 0.00004 0.00002 0.00007 2.09679 R14 3.44501 0.00000 -0.00006 -0.00003 -0.00010 3.44491 R15 2.09403 0.00000 0.00008 0.00000 0.00008 2.09411 R16 2.10125 0.00000 -0.00002 0.00002 0.00000 2.10125 R17 2.69665 0.00008 0.00004 0.00012 0.00016 2.69681 R18 2.09963 0.00000 -0.00002 0.00002 -0.00001 2.09963 R19 3.18790 0.00009 0.00064 -0.00004 0.00061 3.18850 R20 2.76659 -0.00006 -0.00011 0.00003 -0.00008 2.76651 A1 2.09270 0.00000 0.00002 -0.00001 0.00001 2.09270 A2 2.09542 0.00002 0.00015 0.00005 0.00020 2.09562 A3 2.09507 -0.00002 -0.00017 -0.00004 -0.00021 2.09486 A4 2.10868 -0.00001 0.00001 -0.00001 0.00000 2.10868 A5 2.08653 0.00002 0.00013 0.00004 0.00017 2.08670 A6 2.08797 -0.00001 -0.00014 -0.00003 -0.00017 2.08780 A7 2.08048 0.00000 -0.00005 0.00001 -0.00004 2.08044 A8 2.05757 -0.00002 -0.00041 -0.00001 -0.00042 2.05715 A9 2.14495 0.00002 0.00047 0.00000 0.00047 2.14541 A10 2.08624 -0.00001 0.00002 0.00000 0.00003 2.08627 A11 2.16014 0.00000 -0.00015 0.00006 -0.00009 2.16005 A12 2.03644 0.00000 0.00012 -0.00006 0.00007 2.03651 A13 2.10881 0.00000 0.00000 0.00001 0.00001 2.10883 A14 2.08878 -0.00002 -0.00014 -0.00006 -0.00020 2.08858 A15 2.08559 0.00001 0.00014 0.00004 0.00019 2.08577 A16 2.08946 0.00001 0.00000 0.00000 0.00000 2.08945 A17 2.09668 -0.00002 -0.00016 -0.00004 -0.00020 2.09649 A18 2.09705 0.00001 0.00016 0.00004 0.00020 2.09725 A19 1.91349 0.00001 -0.00010 0.00005 -0.00005 1.91345 A20 1.98343 0.00000 0.00079 0.00002 0.00080 1.98423 A21 1.93687 -0.00001 -0.00036 0.00000 -0.00036 1.93651 A22 1.87541 -0.00002 -0.00025 -0.00007 -0.00032 1.87509 A23 1.85356 0.00000 -0.00007 0.00001 -0.00007 1.85349 A24 1.89561 0.00002 -0.00006 0.00000 -0.00005 1.89555 A25 1.92849 0.00001 0.00013 0.00001 0.00015 1.92863 A26 2.00204 0.00000 -0.00041 0.00003 -0.00039 2.00165 A27 1.95177 0.00000 0.00006 -0.00003 0.00003 1.95180 A28 1.88210 0.00000 0.00034 -0.00006 0.00028 1.88238 A29 1.90898 0.00000 -0.00009 0.00003 -0.00006 1.90891 A30 1.78366 0.00000 -0.00003 0.00002 -0.00001 1.78365 A31 1.69594 0.00001 0.00057 0.00004 0.00060 1.69655 A32 1.87775 0.00000 -0.00015 0.00003 -0.00013 1.87762 A33 1.91723 -0.00002 -0.00052 -0.00014 -0.00066 1.91658 A34 2.05690 -0.00003 -0.00081 0.00012 -0.00069 2.05620 D1 -0.00019 0.00000 -0.00002 -0.00003 -0.00005 -0.00024 D2 -3.13866 0.00000 -0.00012 0.00002 -0.00010 -3.13876 D3 3.13930 0.00000 0.00004 -0.00011 -0.00007 3.13924 D4 0.00083 0.00000 -0.00006 -0.00005 -0.00011 0.00072 D5 0.00203 0.00000 0.00002 -0.00014 -0.00012 0.00191 D6 3.14081 0.00000 0.00003 0.00003 0.00006 3.14087 D7 -3.13746 0.00000 -0.00004 -0.00007 -0.00011 -3.13758 D8 0.00132 0.00000 -0.00003 0.00010 0.00007 0.00139 D9 -0.00021 0.00000 0.00002 0.00020 0.00023 0.00002 D10 3.12145 0.00001 0.00020 0.00002 0.00022 3.12167 D11 3.13826 0.00000 0.00013 0.00015 0.00027 3.13854 D12 -0.02326 0.00001 0.00030 -0.00004 0.00026 -0.02300 D13 -0.00122 0.00000 -0.00002 -0.00020 -0.00022 -0.00144 D14 -3.11278 -0.00001 0.00006 -0.00041 -0.00035 -3.11313 D15 -3.12183 -0.00001 -0.00020 0.00000 -0.00020 -3.12203 D16 0.04979 -0.00001 -0.00011 -0.00022 -0.00033 0.04946 D17 -1.43149 -0.00001 0.00403 0.00021 0.00424 -1.42725 D18 2.75291 0.00001 0.00390 0.00026 0.00416 2.75706 D19 0.61059 -0.00001 0.00367 0.00024 0.00392 0.61450 D20 1.68938 0.00000 0.00421 0.00002 0.00423 1.69361 D21 -0.40941 0.00001 0.00407 0.00007 0.00414 -0.40527 D22 -2.55173 0.00000 0.00385 0.00005 0.00390 -2.54783 D23 0.00310 0.00000 0.00003 0.00002 0.00004 0.00314 D24 -3.13619 0.00000 -0.00012 0.00011 -0.00002 -3.13621 D25 3.11675 0.00000 -0.00006 0.00022 0.00016 3.11691 D26 -0.02254 0.00000 -0.00021 0.00031 0.00010 -0.02244 D27 1.90090 0.00000 -0.00406 0.00035 -0.00371 1.89719 D28 -0.23078 -0.00001 -0.00431 0.00040 -0.00391 -0.23469 D29 -2.25140 0.00000 -0.00404 0.00037 -0.00367 -2.25507 D30 -1.21145 -0.00001 -0.00397 0.00014 -0.00384 -1.21528 D31 2.94006 -0.00001 -0.00423 0.00019 -0.00404 2.93602 D32 0.91943 0.00000 -0.00396 0.00016 -0.00379 0.91564 D33 -0.00350 0.00000 -0.00002 0.00015 0.00013 -0.00337 D34 3.14091 0.00000 -0.00003 -0.00002 -0.00005 3.14085 D35 3.13579 0.00000 0.00013 0.00007 0.00019 3.13599 D36 -0.00298 0.00000 0.00011 -0.00011 0.00001 -0.00297 D37 0.80043 -0.00001 -0.00360 -0.00008 -0.00367 0.79675 D38 -1.18067 0.00001 -0.00322 0.00005 -0.00317 -1.18383 D39 -1.31974 -0.00001 -0.00379 -0.00010 -0.00389 -1.32363 D40 2.98235 0.00001 -0.00342 0.00003 -0.00338 2.97896 D41 2.96528 -0.00001 -0.00355 -0.00007 -0.00362 2.96165 D42 0.98418 0.00001 -0.00318 0.00006 -0.00312 0.98107 D43 0.84368 0.00000 0.00388 -0.00041 0.00347 0.84715 D44 -1.31297 -0.00001 0.00373 -0.00040 0.00334 -1.30963 D45 2.95922 -0.00001 0.00371 -0.00041 0.00330 2.96252 D46 -1.06448 0.00001 -0.00012 0.00025 0.00014 -1.06434 D47 0.88445 0.00001 -0.00018 0.00026 0.00009 0.88454 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010446 0.001800 NO RMS Displacement 0.002558 0.001200 NO Predicted change in Energy=-1.219221D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.036100 -0.947248 -0.014953 2 6 0 -1.762596 -1.511852 0.012447 3 6 0 -0.615162 -0.700224 0.110423 4 6 0 -0.766314 0.694631 0.180901 5 6 0 -2.056014 1.254581 0.150749 6 6 0 -3.184849 0.443006 0.055652 7 1 0 0.918418 -1.717019 1.195820 8 1 0 -3.914446 -1.585903 -0.093142 9 1 0 -1.653278 -2.593637 -0.045477 10 6 0 0.712996 -1.374677 0.160563 11 6 0 0.387627 1.658584 0.251934 12 1 0 -2.175548 2.336708 0.200208 13 1 0 -4.177831 0.887787 0.033857 14 1 0 0.489312 2.215534 -0.705074 15 16 0 2.098190 -0.302972 -0.345301 16 8 0 1.648685 1.058124 0.544803 17 1 0 0.271719 2.380885 1.088196 18 1 0 0.719872 -2.283976 -0.472795 19 8 0 1.947936 -0.031998 -1.776110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393320 0.000000 3 C 2.436736 1.408880 0.000000 4 C 2.808212 2.426833 1.404790 0.000000 5 C 2.415797 2.785385 2.428774 1.406336 0.000000 6 C 1.399970 2.417879 2.813053 2.434813 1.393544 7 H 4.206748 2.937737 2.136311 3.111983 4.332415 8 H 1.088800 2.155711 3.422154 3.897008 3.403175 9 H 2.150285 1.088836 2.164948 3.413306 3.874207 10 C 3.777462 2.483810 1.490438 2.543778 3.818443 11 C 4.310858 3.838291 2.567019 1.505268 2.478878 12 H 3.401648 3.875202 3.415526 2.163962 1.089832 13 H 2.161778 3.404715 3.901314 3.420143 2.156457 14 H 4.786229 4.413539 3.222816 2.162104 2.852113 15 S 5.185090 4.061409 2.779888 3.078552 4.464241 16 O 5.126602 4.304069 2.899220 2.469164 3.730773 17 H 4.820277 4.522065 3.351989 2.178107 2.750584 18 H 4.012952 2.644670 2.151913 3.392368 4.540455 19 O 5.364697 4.376866 3.251924 3.424184 4.625980 6 7 8 9 10 6 C 0.000000 7 H 4.775195 0.000000 8 H 2.161232 5.003517 0.000000 9 H 3.402519 2.987121 2.476021 0.000000 10 C 4.302113 1.109574 4.639203 2.669750 0.000000 11 C 3.778722 3.545047 5.399408 4.726006 3.052030 12 H 2.150742 5.195822 4.300778 4.964013 4.703152 13 H 1.088263 5.840113 2.490912 4.301159 5.390267 14 H 4.149701 4.388907 5.849655 5.306023 3.699862 15 S 5.350491 2.401342 6.153153 4.405741 1.822968 16 O 4.897008 2.942539 6.192437 4.958502 2.634706 17 H 4.095044 4.150015 5.886845 5.453137 3.893518 18 H 4.791924 1.773453 4.701951 2.431117 1.108157 19 O 5.470509 3.568134 6.294007 4.746138 2.660558 11 12 13 14 15 11 C 0.000000 12 H 2.651866 0.000000 13 H 4.635201 2.477132 0.000000 14 H 1.111934 2.817037 4.908274 0.000000 15 S 2.670285 5.052755 6.399227 3.010116 0.000000 16 O 1.427092 4.047008 5.851355 2.060566 1.687283 17 H 1.111075 2.603764 4.810350 1.813975 3.548803 18 H 4.022362 5.494279 5.856984 4.511396 2.416690 19 O 3.066854 5.149730 6.453449 2.885498 1.463974 16 17 18 19 16 O 0.000000 17 H 1.985197 0.000000 18 H 3.614946 4.939480 0.000000 19 O 2.581580 4.103164 2.877183 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958037 -0.860574 0.129108 2 6 0 1.718763 -1.443732 -0.126754 3 6 0 0.559091 -0.652337 -0.244217 4 6 0 0.662859 0.741189 -0.100160 5 6 0 1.918083 1.319709 0.159661 6 6 0 3.059614 0.528364 0.272113 7 1 0 -0.801018 -1.536580 -1.634197 8 1 0 3.846066 -1.484016 0.219726 9 1 0 1.645767 -2.524779 -0.234339 10 6 0 -0.727596 -1.342129 -0.544265 11 6 0 -0.512251 1.679269 -0.170542 12 1 0 2.000250 2.400106 0.276816 13 1 0 4.025680 0.987501 0.472676 14 1 0 -0.743219 2.090421 0.836435 15 16 0 -2.201800 -0.385563 -0.059581 16 8 0 -1.707719 1.099083 -0.690956 17 1 0 -0.330609 2.516711 -0.877780 18 1 0 -0.770743 -2.332965 -0.049902 19 8 0 -2.225152 -0.319825 1.402730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487383 0.7369251 0.6155834 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1203742309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000269 0.000166 0.000033 Ang= 0.04 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) = -0.780082551049E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021330 -0.000020795 -0.000002706 2 6 -0.000024965 -0.000000054 -0.000003127 3 6 0.000007566 0.000018654 0.000008334 4 6 0.000024481 -0.000015794 0.000001280 5 6 -0.000034067 -0.000008231 -0.000005925 6 6 0.000012291 0.000024319 0.000006951 7 1 0.000002836 0.000001648 0.000000483 8 1 -0.000001462 0.000003487 0.000000146 9 1 0.000003409 0.000001577 0.000002389 10 6 -0.000001968 -0.000008589 -0.000008443 11 6 -0.000031727 0.000001758 -0.000013037 12 1 0.000002430 0.000002259 -0.000001688 13 1 -0.000000465 -0.000003401 -0.000001291 14 1 0.000007829 -0.000001221 0.000001421 15 16 -0.000010456 0.000002399 0.000011566 16 8 0.000021279 -0.000008495 -0.000001208 17 1 0.000006144 -0.000003440 0.000003138 18 1 -0.000004038 0.000005087 0.000003214 19 8 -0.000000448 0.000008832 -0.000001499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034067 RMS 0.000011348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018757 RMS 0.000005223 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 DE= -1.86D-07 DEPred=-1.22D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.73D-02 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00032 0.00321 0.01432 0.01603 0.01691 Eigenvalues --- 0.02068 0.02082 0.02111 0.02117 0.02131 Eigenvalues --- 0.02206 0.04259 0.05569 0.05723 0.06616 Eigenvalues --- 0.07163 0.10259 0.10675 0.11487 0.11782 Eigenvalues --- 0.12515 0.13508 0.16001 0.16011 0.16033 Eigenvalues --- 0.19859 0.21192 0.21994 0.22058 0.23085 Eigenvalues --- 0.24013 0.24624 0.26053 0.32328 0.32715 Eigenvalues --- 0.32977 0.33073 0.34766 0.34883 0.34967 Eigenvalues --- 0.35052 0.35348 0.35762 0.38697 0.39888 Eigenvalues --- 0.42473 0.45242 0.46040 0.47339 0.60525 Eigenvalues --- 0.86445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.52995696D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19354 -0.20305 -0.03480 0.08332 -0.03902 Iteration 1 RMS(Cart)= 0.00040223 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 -0.00002 -0.00003 -0.00003 -0.00007 2.63293 R2 2.64556 0.00001 0.00003 0.00003 0.00005 2.64562 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66240 0.00001 0.00004 0.00001 0.00005 2.66245 R5 2.05760 0.00000 0.00000 0.00000 -0.00001 2.05760 R6 2.65467 -0.00001 -0.00002 -0.00003 -0.00004 2.65463 R7 2.81652 -0.00001 0.00000 -0.00001 -0.00001 2.81651 R8 2.65759 0.00002 0.00002 0.00004 0.00006 2.65765 R9 2.84454 0.00000 -0.00001 0.00000 -0.00001 2.84453 R10 2.63342 -0.00002 -0.00003 -0.00003 -0.00006 2.63336 R11 2.05948 0.00000 0.00000 0.00000 0.00001 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09679 0.00000 0.00001 0.00000 0.00001 2.09680 R14 3.44491 0.00000 -0.00001 0.00000 -0.00001 3.44490 R15 2.09411 -0.00001 0.00000 0.00000 -0.00001 2.09411 R16 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 R17 2.69681 0.00001 0.00005 0.00000 0.00005 2.69687 R18 2.09963 0.00000 0.00000 0.00000 0.00000 2.09962 R19 3.18850 -0.00001 0.00008 -0.00006 0.00002 3.18853 R20 2.76651 0.00000 0.00000 0.00001 0.00000 2.76651 A1 2.09270 0.00000 0.00000 0.00000 0.00001 2.09271 A2 2.09562 0.00000 0.00003 0.00001 0.00004 2.09566 A3 2.09486 0.00000 -0.00003 -0.00002 -0.00005 2.09481 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08670 0.00000 0.00002 0.00002 0.00004 2.08674 A6 2.08780 0.00000 -0.00002 -0.00002 -0.00004 2.08776 A7 2.08044 0.00000 0.00000 0.00001 0.00000 2.08044 A8 2.05715 -0.00001 -0.00006 -0.00002 -0.00008 2.05707 A9 2.14541 0.00000 0.00006 0.00002 0.00008 2.14549 A10 2.08627 0.00000 0.00000 -0.00001 -0.00001 2.08626 A11 2.16005 0.00000 -0.00001 0.00000 -0.00001 2.16004 A12 2.03651 0.00000 0.00002 0.00001 0.00002 2.03653 A13 2.10883 0.00000 0.00001 0.00000 0.00000 2.10883 A14 2.08858 0.00000 -0.00003 -0.00001 -0.00004 2.08854 A15 2.08577 0.00000 0.00002 0.00002 0.00004 2.08581 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09649 0.00000 -0.00003 -0.00002 -0.00004 2.09644 A18 2.09725 0.00000 0.00003 0.00002 0.00004 2.09729 A19 1.91345 0.00001 0.00000 0.00000 0.00000 1.91345 A20 1.98423 0.00000 0.00008 0.00002 0.00010 1.98432 A21 1.93651 0.00000 -0.00004 -0.00003 -0.00007 1.93644 A22 1.87509 0.00000 -0.00006 -0.00001 -0.00006 1.87502 A23 1.85349 0.00000 0.00000 0.00001 0.00001 1.85350 A24 1.89555 0.00001 0.00002 0.00001 0.00003 1.89558 A25 1.92863 0.00001 0.00004 0.00005 0.00009 1.92873 A26 2.00165 0.00000 -0.00002 -0.00007 -0.00009 2.00156 A27 1.95180 0.00000 0.00000 0.00004 0.00004 1.95184 A28 1.88238 -0.00001 -0.00001 0.00001 -0.00001 1.88238 A29 1.90891 0.00000 0.00001 0.00002 0.00002 1.90894 A30 1.78365 -0.00001 -0.00002 -0.00005 -0.00007 1.78358 A31 1.69655 0.00000 0.00009 0.00000 0.00008 1.69663 A32 1.87762 0.00001 0.00000 0.00001 0.00001 1.87764 A33 1.91658 -0.00001 -0.00012 -0.00002 -0.00014 1.91643 A34 2.05620 -0.00001 -0.00008 -0.00010 -0.00019 2.05602 D1 -0.00024 0.00000 -0.00001 0.00002 0.00000 -0.00024 D2 -3.13876 0.00000 -0.00001 -0.00001 -0.00002 -3.13879 D3 3.13924 0.00000 -0.00002 0.00002 0.00000 3.13924 D4 0.00072 0.00000 -0.00002 0.00000 -0.00002 0.00069 D5 0.00191 0.00000 -0.00002 0.00002 0.00001 0.00191 D6 3.14087 0.00000 0.00002 -0.00006 -0.00004 3.14082 D7 -3.13758 0.00000 -0.00001 0.00002 0.00001 -3.13757 D8 0.00139 0.00000 0.00003 -0.00007 -0.00004 0.00134 D9 0.00002 0.00000 0.00003 0.00000 0.00004 0.00006 D10 3.12167 0.00000 0.00005 0.00014 0.00019 3.12186 D11 3.13854 0.00000 0.00003 0.00003 0.00006 3.13860 D12 -0.02300 0.00000 0.00005 0.00017 0.00022 -0.02278 D13 -0.00144 0.00000 -0.00002 -0.00006 -0.00009 -0.00153 D14 -3.11313 0.00000 -0.00006 -0.00002 -0.00008 -3.11322 D15 -3.12203 0.00000 -0.00004 -0.00021 -0.00025 -3.12228 D16 0.04946 0.00000 -0.00008 -0.00017 -0.00024 0.04922 D17 -1.42725 0.00000 0.00042 0.00019 0.00061 -1.42664 D18 2.75706 0.00000 0.00044 0.00019 0.00063 2.75769 D19 0.61450 0.00000 0.00039 0.00018 0.00058 0.61508 D20 1.69361 0.00000 0.00043 0.00033 0.00077 1.69437 D21 -0.40527 0.00001 0.00045 0.00033 0.00079 -0.40448 D22 -2.54783 0.00000 0.00041 0.00033 0.00074 -2.54709 D23 0.00314 0.00000 -0.00001 0.00011 0.00010 0.00325 D24 -3.13621 0.00000 -0.00001 0.00008 0.00008 -3.13614 D25 3.11691 0.00000 0.00003 0.00006 0.00009 3.11701 D26 -0.02244 0.00000 0.00003 0.00004 0.00007 -0.02237 D27 1.89719 0.00000 -0.00035 -0.00020 -0.00056 1.89664 D28 -0.23469 0.00000 -0.00035 -0.00020 -0.00056 -0.23524 D29 -2.25507 0.00000 -0.00031 -0.00012 -0.00043 -2.25550 D30 -1.21528 0.00000 -0.00039 -0.00016 -0.00055 -1.21583 D31 2.93602 0.00000 -0.00039 -0.00016 -0.00055 2.93547 D32 0.91564 0.00000 -0.00035 -0.00007 -0.00043 0.91521 D33 -0.00337 0.00000 0.00002 -0.00009 -0.00006 -0.00343 D34 3.14085 0.00000 -0.00001 0.00000 -0.00001 3.14084 D35 3.13599 0.00000 0.00003 -0.00006 -0.00004 3.13595 D36 -0.00297 0.00000 -0.00001 0.00003 0.00002 -0.00296 D37 0.79675 0.00000 -0.00040 -0.00014 -0.00053 0.79622 D38 -1.18383 0.00001 -0.00030 -0.00012 -0.00042 -1.18425 D39 -1.32363 0.00000 -0.00041 -0.00015 -0.00055 -1.32419 D40 2.97896 0.00000 -0.00031 -0.00012 -0.00043 2.97853 D41 2.96165 0.00000 -0.00038 -0.00016 -0.00054 2.96111 D42 0.98107 0.00000 -0.00029 -0.00014 -0.00042 0.98064 D43 0.84715 0.00000 0.00030 0.00036 0.00066 0.84781 D44 -1.30963 0.00000 0.00026 0.00034 0.00061 -1.30903 D45 2.96252 0.00000 0.00027 0.00034 0.00061 2.96313 D46 -1.06434 0.00000 0.00006 -0.00019 -0.00013 -1.06447 D47 0.88454 0.00000 0.00007 -0.00019 -0.00012 0.88441 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001571 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-9.560386D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.903 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0702 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0267 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8186 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5588 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6223 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2003 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.866 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9232 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5343 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7618 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6832 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8268 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6671 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.506 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7167 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1197 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1633 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6324 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.688 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.954 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4346 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1972 -DE/DX = 0.0 ! ! A24 A(15,10,18) 108.6072 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5026 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6862 -DE/DX = 0.0 ! ! A27 A(4,11,17) 111.8301 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.8526 -DE/DX = 0.0 ! ! A29 A(14,11,17) 109.3727 -DE/DX = 0.0 ! ! A30 A(16,11,17) 102.1958 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2049 -DE/DX = 0.0 ! ! A32 A(10,15,19) 107.5799 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.8117 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.8117 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.014 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8378 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.865 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0412 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1092 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9584 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7698 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0794 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8585 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8249 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3178 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0828 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3695 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.8793 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.834 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -81.7752 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 157.9681 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 35.2085 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 97.0365 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.2203 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -145.9798 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1802 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6917 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.5861 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2858 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 108.7011 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -13.4467 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -129.206 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -69.6306 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 168.2216 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 52.4623 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1933 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9576 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6788 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1704 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 45.6507 -DE/DX = 0.0 ! ! D38 D(3,10,15,19) -67.8286 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -75.8386 -DE/DX = 0.0 ! ! D40 D(7,10,15,19) 170.682 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) 169.6903 -DE/DX = 0.0 ! ! D42 D(18,10,15,19) 56.211 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 48.5383 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -75.0365 -DE/DX = 0.0 ! ! D45 D(17,11,16,15) 169.7401 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -60.9821 -DE/DX = 0.0 ! ! D47 D(19,15,16,11) 50.6802 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.036100 -0.947248 -0.014953 2 6 0 -1.762596 -1.511852 0.012447 3 6 0 -0.615162 -0.700224 0.110423 4 6 0 -0.766314 0.694631 0.180901 5 6 0 -2.056014 1.254581 0.150749 6 6 0 -3.184849 0.443006 0.055652 7 1 0 0.918418 -1.717019 1.195820 8 1 0 -3.914446 -1.585903 -0.093142 9 1 0 -1.653278 -2.593637 -0.045477 10 6 0 0.712996 -1.374677 0.160563 11 6 0 0.387627 1.658584 0.251934 12 1 0 -2.175548 2.336708 0.200208 13 1 0 -4.177831 0.887787 0.033857 14 1 0 0.489312 2.215534 -0.705074 15 16 0 2.098190 -0.302972 -0.345301 16 8 0 1.648685 1.058124 0.544803 17 1 0 0.271719 2.380885 1.088196 18 1 0 0.719872 -2.283976 -0.472795 19 8 0 1.947936 -0.031998 -1.776110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393320 0.000000 3 C 2.436736 1.408880 0.000000 4 C 2.808212 2.426833 1.404790 0.000000 5 C 2.415797 2.785385 2.428774 1.406336 0.000000 6 C 1.399970 2.417879 2.813053 2.434813 1.393544 7 H 4.206748 2.937737 2.136311 3.111983 4.332415 8 H 1.088800 2.155711 3.422154 3.897008 3.403175 9 H 2.150285 1.088836 2.164948 3.413306 3.874207 10 C 3.777462 2.483810 1.490438 2.543778 3.818443 11 C 4.310858 3.838291 2.567019 1.505268 2.478878 12 H 3.401648 3.875202 3.415526 2.163962 1.089832 13 H 2.161778 3.404715 3.901314 3.420143 2.156457 14 H 4.786229 4.413539 3.222816 2.162104 2.852113 15 S 5.185090 4.061409 2.779888 3.078552 4.464241 16 O 5.126602 4.304069 2.899220 2.469164 3.730773 17 H 4.820277 4.522065 3.351989 2.178107 2.750584 18 H 4.012952 2.644670 2.151913 3.392368 4.540455 19 O 5.364697 4.376866 3.251924 3.424184 4.625980 6 7 8 9 10 6 C 0.000000 7 H 4.775195 0.000000 8 H 2.161232 5.003517 0.000000 9 H 3.402519 2.987121 2.476021 0.000000 10 C 4.302113 1.109574 4.639203 2.669750 0.000000 11 C 3.778722 3.545047 5.399408 4.726006 3.052030 12 H 2.150742 5.195822 4.300778 4.964013 4.703152 13 H 1.088263 5.840113 2.490912 4.301159 5.390267 14 H 4.149701 4.388907 5.849655 5.306023 3.699862 15 S 5.350491 2.401342 6.153153 4.405741 1.822968 16 O 4.897008 2.942539 6.192437 4.958502 2.634706 17 H 4.095044 4.150015 5.886845 5.453137 3.893518 18 H 4.791924 1.773453 4.701951 2.431117 1.108157 19 O 5.470509 3.568134 6.294007 4.746138 2.660558 11 12 13 14 15 11 C 0.000000 12 H 2.651866 0.000000 13 H 4.635201 2.477132 0.000000 14 H 1.111934 2.817037 4.908274 0.000000 15 S 2.670285 5.052755 6.399227 3.010116 0.000000 16 O 1.427092 4.047008 5.851355 2.060566 1.687283 17 H 1.111075 2.603764 4.810350 1.813975 3.548803 18 H 4.022362 5.494279 5.856984 4.511396 2.416690 19 O 3.066854 5.149730 6.453449 2.885498 1.463974 16 17 18 19 16 O 0.000000 17 H 1.985197 0.000000 18 H 3.614946 4.939480 0.000000 19 O 2.581580 4.103164 2.877183 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958037 -0.860574 0.129108 2 6 0 1.718763 -1.443732 -0.126754 3 6 0 0.559091 -0.652337 -0.244217 4 6 0 0.662859 0.741189 -0.100160 5 6 0 1.918083 1.319709 0.159661 6 6 0 3.059614 0.528364 0.272113 7 1 0 -0.801018 -1.536580 -1.634197 8 1 0 3.846066 -1.484016 0.219726 9 1 0 1.645767 -2.524779 -0.234339 10 6 0 -0.727596 -1.342129 -0.544265 11 6 0 -0.512251 1.679269 -0.170542 12 1 0 2.000250 2.400106 0.276816 13 1 0 4.025680 0.987501 0.472676 14 1 0 -0.743219 2.090421 0.836435 15 16 0 -2.201800 -0.385563 -0.059581 16 8 0 -1.707719 1.099083 -0.690956 17 1 0 -0.330609 2.516711 -0.877780 18 1 0 -0.770743 -2.332965 -0.049902 19 8 0 -2.225152 -0.319825 1.402730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487383 0.7369251 0.6155834 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06585 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51514 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01026 0.02677 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201231 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092856 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142157 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158014 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 H 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 O 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 0.805158 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854400 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847927 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606981 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019416 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 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 H 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 O 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 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852919 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784060 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572258 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844785 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807124 19 O 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 H 0.000000 18 H 0.000000 19 O 6.691565 Mulliken charges: 1 1 C -0.119039 2 C -0.201231 3 C 0.103070 4 C -0.092856 5 C -0.142157 6 C -0.158014 7 H 0.194842 8 H 0.145600 9 H 0.152073 10 C -0.606981 11 C -0.019416 12 H 0.147639 13 H 0.149181 14 H 0.147081 15 S 1.215940 16 O -0.572258 17 H 0.155215 18 H 0.192876 19 O -0.691565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049158 3 C 0.103070 4 C -0.092856 5 C 0.005482 6 C -0.008833 10 C -0.219263 11 C 0.282880 15 S 1.215940 16 O -0.572258 19 O -0.691565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4427 Y= -0.9213 Z= -2.6679 Tot= 3.1698 N-N= 3.431203742309D+02 E-N=-6.145713386051D+02 KE=-3.440782818146D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C8H8O2S1|PS4615|06-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-3.0361000121,-0.9472475146,-0.014952672| C,-1.7625960149,-1.5118516191,0.0124472485|C,-0.6151621143,-0.70022385 39,0.1104228128|C,-0.7663136739,0.694630888,0.1809010457|C,-2.05601381 34,1.2545809116,0.1507489012|C,-3.1848489892,0.4430063399,0.0556524797 |H,0.9184175069,-1.7170192096,1.1958201292|H,-3.9144460572,-1.58590255 98,-0.0931418307|H,-1.6532778943,-2.593636766,-0.045477085|C,0.7129957 988,-1.3746774871,0.1605627207|C,0.387626968,1.6585841738,0.2519335812 |H,-2.1755477382,2.3367079607,0.2002083814|H,-4.1778306087,0.887787011 1,0.0338569882|H,0.4893122878,2.2155336801,-0.7050741013|S,2.098190455 1,-0.3029724975,-0.3453006109|O,1.6486845788,1.0581241544,0.5448030745 |H,0.2717194184,2.3808854749,1.0881955121|H,0.7198716148,-2.2839758622 ,-0.4727949312|O,1.9479361475,-0.0319977547,-1.7761104841||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=3.816e-009|RMSF=1.135e-005| Dipole=-0.4319815,-0.5278682,1.0440512|PG=C01 [X(C8H8O2S1)]||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN 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 06 19:51:13 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0361000121,-0.9472475146,-0.014952672 C,0,-1.7625960149,-1.5118516191,0.0124472485 C,0,-0.6151621143,-0.7002238539,0.1104228128 C,0,-0.7663136739,0.694630888,0.1809010457 C,0,-2.0560138134,1.2545809116,0.1507489012 C,0,-3.1848489892,0.4430063399,0.0556524797 H,0,0.9184175069,-1.7170192096,1.1958201292 H,0,-3.9144460572,-1.5859025598,-0.0931418307 H,0,-1.6532778943,-2.593636766,-0.045477085 C,0,0.7129957988,-1.3746774871,0.1605627207 C,0,0.387626968,1.6585841738,0.2519335812 H,0,-2.1755477382,2.3367079607,0.2002083814 H,0,-4.1778306087,0.8877870111,0.0338569882 H,0,0.4893122878,2.2155336801,-0.7050741013 S,0,2.0981904551,-0.3029724975,-0.3453006109 O,0,1.6486845788,1.0581241544,0.5448030745 H,0,0.2717194184,2.3808854749,1.0881955121 H,0,0.7198716148,-2.2839758622,-0.4727949312 O,0,1.9479361475,-0.0319977547,-1.7761104841 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.903 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0702 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0267 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8186 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5588 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6223 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2003 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.866 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9232 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5343 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7618 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6832 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8268 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6671 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.506 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7167 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1197 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1633 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6324 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.688 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 110.954 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.4346 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 106.1972 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 108.6072 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5026 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6862 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 111.8301 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 107.8526 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 109.3727 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 102.1958 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.2049 calculate D2E/DX2 analytically ! ! A32 A(10,15,19) 107.5799 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.8117 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.8117 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.014 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8378 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.865 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0412 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1092 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9584 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7698 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0794 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.8585 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8249 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.3178 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0828 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.3695 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.8793 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.834 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -81.7752 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 157.9681 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 35.2085 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 97.0365 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -23.2203 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -145.9798 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1802 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6917 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.5861 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2858 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 108.7011 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -13.4467 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -129.206 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -69.6306 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 168.2216 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 52.4623 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1933 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9576 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6788 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1704 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 45.6507 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,19) -67.8286 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) -75.8386 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,19) 170.682 calculate D2E/DX2 analytically ! ! D41 D(18,10,15,16) 169.6903 calculate D2E/DX2 analytically ! ! D42 D(18,10,15,19) 56.211 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 48.5383 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) -75.0365 calculate D2E/DX2 analytically ! ! D45 D(17,11,16,15) 169.7401 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -60.9821 calculate D2E/DX2 analytically ! ! D47 D(19,15,16,11) 50.6802 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 -3.036100 -0.947248 -0.014953 2 6 0 -1.762596 -1.511852 0.012447 3 6 0 -0.615162 -0.700224 0.110423 4 6 0 -0.766314 0.694631 0.180901 5 6 0 -2.056014 1.254581 0.150749 6 6 0 -3.184849 0.443006 0.055652 7 1 0 0.918418 -1.717019 1.195820 8 1 0 -3.914446 -1.585903 -0.093142 9 1 0 -1.653278 -2.593637 -0.045477 10 6 0 0.712996 -1.374677 0.160563 11 6 0 0.387627 1.658584 0.251934 12 1 0 -2.175548 2.336708 0.200208 13 1 0 -4.177831 0.887787 0.033857 14 1 0 0.489312 2.215534 -0.705074 15 16 0 2.098190 -0.302972 -0.345301 16 8 0 1.648685 1.058124 0.544803 17 1 0 0.271719 2.380885 1.088196 18 1 0 0.719872 -2.283976 -0.472795 19 8 0 1.947936 -0.031998 -1.776110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393320 0.000000 3 C 2.436736 1.408880 0.000000 4 C 2.808212 2.426833 1.404790 0.000000 5 C 2.415797 2.785385 2.428774 1.406336 0.000000 6 C 1.399970 2.417879 2.813053 2.434813 1.393544 7 H 4.206748 2.937737 2.136311 3.111983 4.332415 8 H 1.088800 2.155711 3.422154 3.897008 3.403175 9 H 2.150285 1.088836 2.164948 3.413306 3.874207 10 C 3.777462 2.483810 1.490438 2.543778 3.818443 11 C 4.310858 3.838291 2.567019 1.505268 2.478878 12 H 3.401648 3.875202 3.415526 2.163962 1.089832 13 H 2.161778 3.404715 3.901314 3.420143 2.156457 14 H 4.786229 4.413539 3.222816 2.162104 2.852113 15 S 5.185090 4.061409 2.779888 3.078552 4.464241 16 O 5.126602 4.304069 2.899220 2.469164 3.730773 17 H 4.820277 4.522065 3.351989 2.178107 2.750584 18 H 4.012952 2.644670 2.151913 3.392368 4.540455 19 O 5.364697 4.376866 3.251924 3.424184 4.625980 6 7 8 9 10 6 C 0.000000 7 H 4.775195 0.000000 8 H 2.161232 5.003517 0.000000 9 H 3.402519 2.987121 2.476021 0.000000 10 C 4.302113 1.109574 4.639203 2.669750 0.000000 11 C 3.778722 3.545047 5.399408 4.726006 3.052030 12 H 2.150742 5.195822 4.300778 4.964013 4.703152 13 H 1.088263 5.840113 2.490912 4.301159 5.390267 14 H 4.149701 4.388907 5.849655 5.306023 3.699862 15 S 5.350491 2.401342 6.153153 4.405741 1.822968 16 O 4.897008 2.942539 6.192437 4.958502 2.634706 17 H 4.095044 4.150015 5.886845 5.453137 3.893518 18 H 4.791924 1.773453 4.701951 2.431117 1.108157 19 O 5.470509 3.568134 6.294007 4.746138 2.660558 11 12 13 14 15 11 C 0.000000 12 H 2.651866 0.000000 13 H 4.635201 2.477132 0.000000 14 H 1.111934 2.817037 4.908274 0.000000 15 S 2.670285 5.052755 6.399227 3.010116 0.000000 16 O 1.427092 4.047008 5.851355 2.060566 1.687283 17 H 1.111075 2.603764 4.810350 1.813975 3.548803 18 H 4.022362 5.494279 5.856984 4.511396 2.416690 19 O 3.066854 5.149730 6.453449 2.885498 1.463974 16 17 18 19 16 O 0.000000 17 H 1.985197 0.000000 18 H 3.614946 4.939480 0.000000 19 O 2.581580 4.103164 2.877183 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958037 -0.860574 0.129108 2 6 0 1.718763 -1.443732 -0.126754 3 6 0 0.559091 -0.652337 -0.244217 4 6 0 0.662859 0.741189 -0.100160 5 6 0 1.918083 1.319709 0.159661 6 6 0 3.059614 0.528364 0.272113 7 1 0 -0.801018 -1.536580 -1.634197 8 1 0 3.846066 -1.484016 0.219726 9 1 0 1.645767 -2.524779 -0.234339 10 6 0 -0.727596 -1.342129 -0.544265 11 6 0 -0.512251 1.679269 -0.170542 12 1 0 2.000250 2.400106 0.276816 13 1 0 4.025680 0.987501 0.472676 14 1 0 -0.743219 2.090421 0.836435 15 16 0 -2.201800 -0.385563 -0.059581 16 8 0 -1.707719 1.099083 -0.690956 17 1 0 -0.330609 2.516711 -0.877780 18 1 0 -0.770743 -2.332965 -0.049902 19 8 0 -2.225152 -0.319825 1.402730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487383 0.7369251 0.6155834 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1203742309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\endo\product_min_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082551028E-01 A.U. after 2 cycles NFock= 1 Conv=0.32D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10358 -1.06585 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51514 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01026 0.02677 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201231 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092856 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142157 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158014 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 H 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 O 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 0.805158 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854400 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847927 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606981 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019416 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 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 H 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 O 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 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852919 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784060 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572258 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844785 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807124 19 O 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 H 0.000000 18 H 0.000000 19 O 6.691565 Mulliken charges: 1 1 C -0.119039 2 C -0.201231 3 C 0.103070 4 C -0.092856 5 C -0.142157 6 C -0.158014 7 H 0.194842 8 H 0.145600 9 H 0.152073 10 C -0.606981 11 C -0.019416 12 H 0.147639 13 H 0.149181 14 H 0.147081 15 S 1.215940 16 O -0.572258 17 H 0.155215 18 H 0.192876 19 O -0.691565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049158 3 C 0.103070 4 C -0.092856 5 C 0.005482 6 C -0.008833 10 C -0.219263 11 C 0.282880 15 S 1.215940 16 O -0.572258 19 O -0.691565 APT charges: 1 1 C -0.133460 2 C -0.242712 3 C 0.192399 4 C -0.109822 5 C -0.124428 6 C -0.241842 7 H 0.200775 8 H 0.180705 9 H 0.178504 10 C -0.813792 11 C 0.083923 12 H 0.170479 13 H 0.188374 14 H 0.113342 15 S 1.564441 16 O -0.781217 17 H 0.131696 18 H 0.217853 19 O -0.775206 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047245 2 C -0.064207 3 C 0.192399 4 C -0.109822 5 C 0.046051 6 C -0.053468 10 C -0.395165 11 C 0.328961 15 S 1.564441 16 O -0.781217 19 O -0.775206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4427 Y= -0.9213 Z= -2.6679 Tot= 3.1698 N-N= 3.431203742309D+02 E-N=-6.145713386075D+02 KE=-3.440782818105D+01 Exact polarizability: 119.847 -0.592 102.535 1.171 0.669 50.091 Approx polarizability: 87.926 0.844 93.858 2.991 0.598 44.291 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 --- -0.6402 -0.3321 -0.0924 0.4876 1.1407 1.6567 Low frequencies --- 27.9263 97.2093 141.2917 Diagonal vibrational polarizability: 184.3272716 48.9503221 58.9588556 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 -- 27.9262 97.2093 141.2917 Red. masses -- 4.1160 5.3664 2.9703 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6986 9.0870 11.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.12 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.15 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 13 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 15 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 16 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 17 1 -0.01 -0.11 -0.37 0.00 0.03 -0.05 -0.10 0.19 0.50 18 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 19 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 4 5 6 A A A Frequencies -- 225.5175 254.8946 294.3511 Red. masses -- 3.1034 3.3801 7.3373 Frc consts -- 0.0930 0.1294 0.3746 IR Inten -- 5.3576 3.3091 19.6343 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 -0.16 0.08 -0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 -0.08 0.19 0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 0.06 0.19 0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 0.12 0.07 -0.01 6 6 0.02 0.01 -0.16 -0.06 0.01 0.01 0.02 -0.07 0.02 7 1 0.11 0.22 -0.09 0.03 -0.61 0.26 -0.05 -0.01 0.10 8 1 0.05 0.03 -0.38 -0.04 0.02 0.00 -0.19 -0.16 0.01 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 -0.27 0.09 -0.12 10 6 0.00 0.03 -0.04 -0.02 -0.13 0.16 -0.04 0.08 0.09 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 0.07 0.02 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 0.24 0.06 -0.05 13 1 0.06 0.02 -0.38 -0.07 0.01 0.03 0.07 -0.19 0.06 14 1 -0.05 0.27 -0.20 0.03 0.06 0.02 -0.29 -0.16 0.05 15 16 0.00 0.01 -0.02 0.04 0.07 -0.08 -0.03 0.03 0.07 16 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 0.23 -0.18 -0.32 17 1 0.11 -0.15 -0.27 0.04 0.05 0.02 -0.08 0.23 0.21 18 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 0.06 0.11 0.17 19 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 0.03 -0.28 0.09 7 8 9 A A A Frequencies -- 338.9551 393.0102 410.0875 Red. masses -- 5.8806 9.0030 2.4857 Frc consts -- 0.3981 0.8193 0.2463 IR Inten -- 20.3288 26.3044 12.0997 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 0.15 -0.05 0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 0.03 -0.22 -0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 -0.01 -0.21 -0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 -0.11 -0.02 -0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 -0.02 0.14 0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 -0.18 0.19 -0.08 0.12 0.14 0.10 0.11 0.19 -0.05 8 1 0.16 0.24 0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 9 1 0.32 -0.06 0.03 0.10 0.06 -0.09 0.09 0.04 -0.55 10 6 -0.10 0.00 -0.05 -0.02 0.20 0.10 0.00 0.00 0.00 11 6 0.07 -0.13 0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 12 1 -0.28 -0.01 -0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 13 1 -0.08 0.26 0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 0.04 -0.26 0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 15 16 -0.07 0.19 0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 16 8 0.09 0.02 -0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 17 1 0.20 -0.02 0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 18 1 -0.26 -0.04 -0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 19 8 -0.02 -0.16 0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0357 454.8250 568.7193 Red. masses -- 6.2577 2.6996 6.2534 Frc consts -- 0.7042 0.3290 1.1917 IR Inten -- 21.7483 1.4268 1.5827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.13 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 8 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 9 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 10 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 11 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 12 1 -0.05 0.07 0.12 0.00 -0.06 0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 14 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 15 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 16 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 17 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 18 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 19 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 13 14 15 A A A Frequencies -- 613.9107 639.1859 663.1406 Red. masses -- 6.2146 3.4242 5.8128 Frc consts -- 1.3800 0.8242 1.5061 IR Inten -- 36.0516 26.3430 68.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 0.02 0.00 0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 -0.02 0.10 -0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 -0.08 0.00 0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 -0.01 0.04 -0.19 5 6 -0.18 -0.07 -0.07 -0.05 -0.05 0.07 -0.02 -0.07 0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 0.05 -0.02 -0.05 7 1 0.05 0.07 0.02 0.11 0.34 0.00 0.13 0.21 -0.04 8 1 0.28 0.02 0.01 0.00 -0.01 0.22 -0.05 -0.09 0.12 9 1 0.02 -0.05 0.24 0.09 0.04 -0.36 0.01 0.12 -0.34 10 6 0.08 0.08 0.01 -0.03 0.00 0.10 -0.01 -0.03 0.02 11 6 -0.03 0.24 0.07 0.06 0.12 -0.04 -0.08 -0.08 -0.03 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 -0.05 -0.09 0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 0.04 0.04 -0.13 14 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 -0.03 -0.23 0.06 15 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 0.09 0.18 -0.05 16 8 0.21 -0.17 0.10 0.07 0.14 -0.04 -0.03 -0.32 0.17 17 1 -0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 -0.01 -0.02 18 1 0.12 0.12 0.07 -0.05 -0.15 -0.23 -0.17 -0.10 -0.20 19 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 0.01 -0.05 16 17 18 A A A Frequencies -- 746.9392 792.7657 828.0797 Red. masses -- 4.9289 1.2672 4.6005 Frc consts -- 1.6202 0.4692 1.8587 IR Inten -- 22.7539 47.8547 13.0732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 11 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 15 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 16 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 17 1 0.11 -0.15 -0.08 -0.03 0.06 0.06 0.26 -0.22 0.01 18 1 -0.22 0.32 0.16 -0.01 0.15 0.17 0.02 0.04 0.07 19 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 854.8473 873.4725 897.5018 Red. masses -- 1.9691 2.7151 1.4065 Frc consts -- 0.8478 1.2205 0.6675 IR Inten -- 41.2539 16.6283 10.1558 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 8 1 0.10 0.01 -0.11 -0.16 -0.07 -0.05 -0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 10 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 0.16 0.12 -0.26 -0.11 -0.10 -0.32 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.31 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 15 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 16 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 17 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 18 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 19 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8446 971.1556 984.4274 Red. masses -- 1.6090 1.7347 1.7161 Frc consts -- 0.8445 0.9639 0.9798 IR Inten -- 2.2887 8.7335 0.4699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 8 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 9 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 10 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 14 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 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 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 17 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 18 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 19 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1058.0008 1070.2561 1092.8730 Red. masses -- 2.3395 5.3161 1.7067 Frc consts -- 1.5429 3.5877 1.2010 IR Inten -- 94.6502 125.0139 40.0870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.02 -0.04 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 -0.66 -0.12 0.05 -0.15 -0.10 0.02 0.71 0.06 -0.04 8 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 9 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 10 6 0.00 0.01 -0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 11 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 12 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 13 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 14 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 15 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 16 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 17 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 18 1 0.58 0.05 0.08 -0.16 0.09 0.13 -0.59 0.01 -0.02 19 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.6279 1151.5053 1155.3833 Red. masses -- 5.7654 1.2212 1.3542 Frc consts -- 4.2202 0.9540 1.0651 IR Inten -- 37.1051 4.8632 4.0722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 -0.01 -0.04 -0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 0.01 -0.06 0.03 -0.03 0.00 0.01 5 6 -0.01 0.00 0.01 -0.01 0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 -0.02 0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 -0.05 0.05 0.01 -0.04 0.06 0.00 0.09 0.00 0.00 8 1 -0.08 -0.05 -0.02 -0.18 -0.30 -0.06 0.17 0.40 0.06 9 1 0.24 0.07 0.05 0.03 0.03 0.02 0.48 0.02 0.08 10 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 0.01 0.01 11 6 0.33 0.26 0.15 0.00 0.04 0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 -0.03 -0.28 0.07 -0.01 0.39 -0.09 0.06 13 1 -0.07 -0.07 -0.02 0.08 -0.15 0.00 0.16 -0.52 -0.02 14 1 -0.26 0.10 0.00 0.59 0.07 0.14 0.19 0.01 0.04 15 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 -0.18 -0.09 -0.01 0.00 -0.05 0.01 0.01 -0.01 17 1 0.61 0.10 0.18 -0.58 0.00 -0.17 -0.16 -0.01 -0.04 18 1 0.03 0.10 0.12 -0.01 0.05 0.07 0.02 0.00 -0.01 19 8 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5138 1204.4333 1235.0123 Red. masses -- 1.3675 1.1580 1.1519 Frc consts -- 1.0888 0.9898 1.0351 IR Inten -- 22.2482 39.4223 43.9779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 -0.01 -0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 -0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 0.02 -0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 0.02 -0.05 0.00 0.40 -0.48 0.08 0.24 0.42 -0.12 8 1 0.26 0.38 0.08 -0.06 -0.12 -0.02 -0.14 -0.21 -0.04 9 1 -0.27 -0.03 -0.05 0.27 -0.04 0.02 0.35 -0.05 0.05 10 6 -0.03 -0.02 0.00 -0.07 0.07 0.04 -0.04 -0.04 -0.02 11 6 0.07 -0.01 0.04 -0.01 0.01 0.00 -0.02 -0.01 -0.01 12 1 0.26 -0.09 0.05 -0.05 0.01 -0.01 0.28 -0.01 0.04 13 1 -0.24 0.48 0.01 -0.07 0.15 0.00 -0.19 0.39 0.00 14 1 0.42 0.00 0.11 0.02 -0.01 0.01 0.04 0.08 -0.03 15 16 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 16 8 -0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.29 -0.07 -0.13 -0.03 -0.01 -0.02 -0.01 0.05 0.07 18 1 -0.10 -0.04 -0.06 0.45 -0.22 -0.46 0.27 0.16 0.39 19 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6936 1245.3141 1275.8065 Red. masses -- 1.1659 1.2198 1.4357 Frc consts -- 1.0608 1.1145 1.3769 IR Inten -- 19.1838 4.0874 45.6559 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 -0.05 -0.04 -0.01 2 6 -0.05 0.01 -0.01 0.05 0.00 0.01 0.01 0.03 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 -0.05 0.01 -0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 0.07 -0.04 0.00 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.03 0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 -0.01 7 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 -0.24 -0.11 0.05 8 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 0.02 0.06 0.01 9 1 -0.14 0.01 -0.02 0.02 0.00 0.00 0.32 0.00 0.05 10 6 -0.01 0.00 0.00 0.02 0.01 0.01 0.10 0.02 0.02 11 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 0.01 0.00 12 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 -0.20 -0.01 -0.04 13 1 0.04 -0.08 0.00 -0.03 0.06 0.00 -0.22 0.35 0.00 14 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 -0.48 -0.03 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.04 0.01 17 1 -0.27 0.31 0.33 0.00 0.30 0.42 -0.41 -0.01 -0.14 18 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 -0.35 -0.03 -0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1219 1304.3063 1347.7544 Red. masses -- 2.0774 1.3125 4.2144 Frc consts -- 2.0120 1.3155 4.5103 IR Inten -- 33.0130 16.4990 1.8400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 0.01 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 9 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 0.08 -0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 -0.05 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 15 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 17 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 18 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8686 1535.3741 1645.0476 Red. masses -- 4.6878 4.9083 10.4029 Frc consts -- 6.0324 6.8173 16.5867 IR Inten -- 18.4797 35.5468 0.9265 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.00 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 8 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 9 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 10 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 13 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.02 0.14 0.01 14 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 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 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 18 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 0.00 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6177 2647.9600 2663.5197 Red. masses -- 10.6732 1.0840 1.0861 Frc consts -- 17.0710 4.4782 4.5397 IR Inten -- 16.7396 51.2091 102.2543 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.02 0.03 0.00 0.00 -0.01 0.06 0.16 0.71 8 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 11 6 0.00 0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 12 1 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 0.01 -0.02 -0.16 0.34 0.73 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.14 0.03 -0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 18 1 -0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 -0.62 0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6238 2732.1040 2747.7605 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6094 4.7578 IR Inten -- 65.5937 102.8370 26.0149 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 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 18 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4901 2757.7574 2767.2893 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2556 206.1081 130.5717 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 18 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.907402449.015682931.75748 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02610 Z -0.00657 -0.02609 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10312 0.03537 0.02954 Rotational constants (GHZ): 2.14874 0.73693 0.61558 Zero-point vibrational energy 355782.0 (Joules/Mol) 85.03394 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.18 139.86 203.29 324.47 366.74 (Kelvin) 423.51 487.68 565.45 590.02 628.80 654.39 818.26 883.28 919.64 954.11 1074.68 1140.61 1191.42 1229.93 1256.73 1291.30 1357.98 1397.27 1416.37 1522.23 1539.86 1572.40 1603.70 1656.76 1662.34 1672.60 1732.91 1776.91 1787.96 1791.73 1835.60 1844.69 1876.60 1939.12 2126.32 2209.06 2366.85 2370.55 3809.82 3832.21 3901.42 3930.88 3953.41 3960.21 3967.79 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.894 Vibration 1 0.593 1.984 5.972 Vibration 2 0.603 1.951 3.510 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.696 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137514D-45 -45.861652 -105.600355 Total V=0 0.294163D+17 16.468588 37.920325 Vib (Bot) 0.182731D-59 -59.738188 -137.552260 Vib (Bot) 1 0.741484D+01 0.870102 2.003483 Vib (Bot) 2 0.211232D+01 0.324759 0.747785 Vib (Bot) 3 0.143862D+01 0.157945 0.363682 Vib (Bot) 4 0.875060D+00 -0.057962 -0.133463 Vib (Bot) 5 0.763906D+00 -0.116960 -0.269311 Vib (Bot) 6 0.648127D+00 -0.188340 -0.433668 Vib (Bot) 7 0.548178D+00 -0.261079 -0.601156 Vib (Bot) 8 0.455824D+00 -0.341203 -0.785648 Vib (Bot) 9 0.431397D+00 -0.365123 -0.840726 Vib (Bot) 10 0.396485D+00 -0.401773 -0.925116 Vib (Bot) 11 0.375560D+00 -0.425321 -0.979337 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305785 Vib (Bot) 13 0.239741D+00 -0.620257 -1.428195 Vib (V=0) 0.390888D+03 2.592052 5.968420 Vib (V=0) 1 0.793167D+01 0.899365 2.070864 Vib (V=0) 2 0.267069D+01 0.426623 0.982336 Vib (V=0) 3 0.202303D+01 0.306002 0.704596 Vib (V=0) 4 0.150783D+01 0.178354 0.410674 Vib (V=0) 5 0.141299D+01 0.150139 0.345709 Vib (V=0) 6 0.131858D+01 0.120106 0.276554 Vib (V=0) 7 0.124196D+01 0.094106 0.216688 Vib (V=0) 8 0.117659D+01 0.070626 0.162621 Vib (V=0) 9 0.116038D+01 0.064601 0.148749 Vib (V=0) 10 0.113812D+01 0.056189 0.129380 Vib (V=0) 11 0.112534D+01 0.051282 0.118082 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105451D+01 0.023049 0.053071 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879067D+06 5.944022 13.686616 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021331 -0.000020796 -0.000002706 2 6 -0.000024967 -0.000000054 -0.000003127 3 6 0.000007567 0.000018655 0.000008334 4 6 0.000024482 -0.000015794 0.000001279 5 6 -0.000034067 -0.000008232 -0.000005925 6 6 0.000012291 0.000024319 0.000006951 7 1 0.000002836 0.000001648 0.000000483 8 1 -0.000001462 0.000003487 0.000000147 9 1 0.000003409 0.000001577 0.000002389 10 6 -0.000001968 -0.000008588 -0.000008443 11 6 -0.000031728 0.000001759 -0.000013037 12 1 0.000002430 0.000002259 -0.000001688 13 1 -0.000000465 -0.000003400 -0.000001291 14 1 0.000007829 -0.000001221 0.000001421 15 16 -0.000010457 0.000002398 0.000011565 16 8 0.000021279 -0.000008495 -0.000001208 17 1 0.000006144 -0.000003440 0.000003138 18 1 -0.000004038 0.000005087 0.000003214 19 8 -0.000000448 0.000008832 -0.000001498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034067 RMS 0.000011348 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018757 RMS 0.000005223 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04578 Eigenvalues --- 0.05348 0.07471 0.08148 0.08911 0.09104 Eigenvalues --- 0.09385 0.10663 0.10920 0.11173 0.11241 Eigenvalues --- 0.14502 0.15119 0.15695 0.15869 0.16008 Eigenvalues --- 0.16695 0.19256 0.20705 0.24242 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37866 0.40882 Eigenvalues --- 0.48204 0.49699 0.52476 0.53135 0.53986 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 72.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032358 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 -0.00002 0.00000 -0.00010 -0.00010 2.63290 R2 2.64556 0.00001 0.00000 0.00009 0.00009 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66240 0.00001 0.00000 0.00008 0.00008 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65467 -0.00001 0.00000 -0.00009 -0.00009 2.65458 R7 2.81652 -0.00001 0.00000 0.00000 0.00000 2.81652 R8 2.65759 0.00002 0.00000 0.00010 0.00010 2.65769 R9 2.84454 0.00000 0.00000 -0.00004 -0.00004 2.84451 R10 2.63342 -0.00002 0.00000 -0.00010 -0.00010 2.63332 R11 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R14 3.44491 0.00000 0.00000 -0.00001 -0.00001 3.44490 R15 2.09411 -0.00001 0.00000 -0.00002 -0.00002 2.09409 R16 2.10125 0.00000 0.00000 -0.00001 -0.00001 2.10124 R17 2.69681 0.00001 0.00000 0.00009 0.00009 2.69690 R18 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R19 3.18850 -0.00001 0.00000 -0.00002 -0.00002 3.18848 R20 2.76651 0.00000 0.00000 0.00003 0.00003 2.76654 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09562 0.00000 0.00000 0.00007 0.00007 2.09569 A3 2.09486 0.00000 0.00000 -0.00007 -0.00007 2.09479 A4 2.10868 0.00000 0.00000 -0.00001 -0.00001 2.10868 A5 2.08670 0.00000 0.00000 0.00007 0.00007 2.08676 A6 2.08780 0.00000 0.00000 -0.00006 -0.00006 2.08774 A7 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A8 2.05715 -0.00001 0.00000 -0.00008 -0.00008 2.05707 A9 2.14541 0.00000 0.00000 0.00007 0.00007 2.14548 A10 2.08627 0.00000 0.00000 -0.00001 -0.00001 2.08626 A11 2.16005 0.00000 0.00000 0.00001 0.00001 2.16006 A12 2.03651 0.00000 0.00000 0.00000 0.00000 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08858 0.00000 0.00000 -0.00006 -0.00006 2.08852 A15 2.08577 0.00000 0.00000 0.00006 0.00006 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09649 0.00000 0.00000 -0.00007 -0.00007 2.09642 A18 2.09725 0.00000 0.00000 0.00007 0.00007 2.09731 A19 1.91345 0.00001 0.00000 0.00004 0.00004 1.91348 A20 1.98423 0.00000 0.00000 0.00002 0.00002 1.98425 A21 1.93651 0.00000 0.00000 -0.00006 -0.00006 1.93645 A22 1.87509 0.00000 0.00000 -0.00005 -0.00005 1.87503 A23 1.85349 0.00000 0.00000 0.00002 0.00002 1.85352 A24 1.89555 0.00001 0.00000 0.00004 0.00004 1.89559 A25 1.92863 0.00001 0.00000 0.00012 0.00012 1.92875 A26 2.00165 0.00000 0.00000 -0.00008 -0.00008 2.00157 A27 1.95180 0.00000 0.00000 0.00003 0.00003 1.95183 A28 1.88238 -0.00001 0.00000 -0.00005 -0.00005 1.88234 A29 1.90891 0.00000 0.00000 0.00006 0.00006 1.90897 A30 1.78365 -0.00001 0.00000 -0.00009 -0.00009 1.78357 A31 1.69655 0.00000 0.00000 0.00004 0.00004 1.69659 A32 1.87762 0.00001 0.00000 0.00005 0.00005 1.87767 A33 1.91658 -0.00001 0.00000 -0.00019 -0.00019 1.91639 A34 2.05620 -0.00001 0.00000 -0.00017 -0.00017 2.05603 D1 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D2 -3.13876 0.00000 0.00000 -0.00001 -0.00001 -3.13877 D3 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D4 0.00072 0.00000 0.00000 -0.00002 -0.00002 0.00070 D5 0.00191 0.00000 0.00000 -0.00005 -0.00005 0.00185 D6 3.14087 0.00000 0.00000 -0.00009 -0.00009 3.14078 D7 -3.13758 0.00000 0.00000 -0.00004 -0.00004 -3.13762 D8 0.00139 0.00000 0.00000 -0.00008 -0.00008 0.00131 D9 0.00002 0.00000 0.00000 0.00012 0.00012 0.00014 D10 3.12167 0.00000 0.00000 0.00028 0.00028 3.12195 D11 3.13854 0.00000 0.00000 0.00014 0.00014 3.13867 D12 -0.02300 0.00000 0.00000 0.00030 0.00030 -0.02270 D13 -0.00144 0.00000 0.00000 -0.00020 -0.00020 -0.00164 D14 -3.11313 0.00000 0.00000 -0.00027 -0.00027 -3.11340 D15 -3.12203 0.00000 0.00000 -0.00037 -0.00037 -3.12240 D16 0.04946 0.00000 0.00000 -0.00044 -0.00044 0.04902 D17 -1.42725 0.00000 0.00000 0.00045 0.00045 -1.42680 D18 2.75706 0.00000 0.00000 0.00048 0.00048 2.75754 D19 0.61450 0.00000 0.00000 0.00046 0.00046 0.61497 D20 1.69361 0.00000 0.00000 0.00062 0.00062 1.69423 D21 -0.40527 0.00001 0.00000 0.00065 0.00065 -0.40462 D22 -2.54783 0.00000 0.00000 0.00064 0.00064 -2.54719 D23 0.00314 0.00000 0.00000 0.00015 0.00015 0.00330 D24 -3.13621 0.00000 0.00000 0.00015 0.00015 -3.13606 D25 3.11691 0.00000 0.00000 0.00022 0.00022 3.11714 D26 -0.02244 0.00000 0.00000 0.00022 0.00022 -0.02222 D27 1.89719 0.00000 0.00000 -0.00017 -0.00017 1.89702 D28 -0.23469 0.00000 0.00000 -0.00015 -0.00015 -0.23484 D29 -2.25507 0.00000 0.00000 0.00000 0.00000 -2.25507 D30 -1.21528 0.00000 0.00000 -0.00025 -0.00025 -1.21553 D31 2.93602 0.00000 0.00000 -0.00022 -0.00022 2.93580 D32 0.91564 0.00000 0.00000 -0.00007 -0.00007 0.91557 D33 -0.00337 0.00000 0.00000 -0.00003 -0.00003 -0.00340 D34 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D35 3.13599 0.00000 0.00000 -0.00003 -0.00003 3.13596 D36 -0.00297 0.00000 0.00000 0.00001 0.00001 -0.00297 D37 0.79675 0.00000 0.00000 -0.00029 -0.00029 0.79647 D38 -1.18383 0.00001 0.00000 -0.00012 -0.00012 -1.18395 D39 -1.32363 0.00000 0.00000 -0.00031 -0.00031 -1.32395 D40 2.97896 0.00000 0.00000 -0.00014 -0.00014 2.97883 D41 2.96165 0.00000 0.00000 -0.00033 -0.00033 2.96132 D42 0.98107 0.00000 0.00000 -0.00016 -0.00016 0.98091 D43 0.84715 0.00000 0.00000 0.00041 0.00041 0.84757 D44 -1.30963 0.00000 0.00000 0.00035 0.00035 -1.30928 D45 2.96252 0.00000 0.00000 0.00035 0.00035 2.96287 D46 -1.06434 0.00000 0.00000 -0.00020 -0.00020 -1.06454 D47 0.88454 0.00000 0.00000 -0.00018 -0.00018 0.88435 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-1.580769D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.903 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0702 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0267 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8186 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5588 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6223 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2003 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.866 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9232 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5343 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7618 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6832 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8268 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6671 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.506 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7167 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1197 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1633 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6324 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.688 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.954 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4346 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1972 -DE/DX = 0.0 ! ! A24 A(15,10,18) 108.6072 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5026 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6862 -DE/DX = 0.0 ! ! A27 A(4,11,17) 111.8301 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.8526 -DE/DX = 0.0 ! ! A29 A(14,11,17) 109.3727 -DE/DX = 0.0 ! ! A30 A(16,11,17) 102.1958 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2049 -DE/DX = 0.0 ! ! A32 A(10,15,19) 107.5799 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.8117 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.8117 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.014 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8378 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.865 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0412 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1092 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9584 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7698 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0794 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8585 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8249 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3178 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0828 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3695 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.8793 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.834 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -81.7752 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 157.9681 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 35.2085 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 97.0365 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.2203 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -145.9798 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1802 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6917 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.5861 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2858 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 108.7011 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -13.4467 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -129.206 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -69.6306 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 168.2216 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 52.4623 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1933 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9576 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6788 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1704 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 45.6507 -DE/DX = 0.0 ! ! D38 D(3,10,15,19) -67.8286 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -75.8386 -DE/DX = 0.0 ! ! D40 D(7,10,15,19) 170.682 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) 169.6903 -DE/DX = 0.0 ! ! D42 D(18,10,15,19) 56.211 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 48.5383 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -75.0365 -DE/DX = 0.0 ! ! D45 D(17,11,16,15) 169.7401 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -60.9821 -DE/DX = 0.0 ! ! D47 D(19,15,16,11) 50.6802 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C8H8O2S1|PS4615|06-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.0361000121,-0.9472475146,-0.014952672|C,- 1.7625960149,-1.5118516191,0.0124472485|C,-0.6151621143,-0.7002238539, 0.1104228128|C,-0.7663136739,0.694630888,0.1809010457|C,-2.0560138134, 1.2545809116,0.1507489012|C,-3.1848489892,0.4430063399,0.0556524797|H, 0.9184175069,-1.7170192096,1.1958201292|H,-3.9144460572,-1.5859025598, -0.0931418307|H,-1.6532778943,-2.593636766,-0.045477085|C,0.7129957988 ,-1.3746774871,0.1605627207|C,0.387626968,1.6585841738,0.2519335812|H, -2.1755477382,2.3367079607,0.2002083814|H,-4.1778306087,0.8877870111,0 .0338569882|H,0.4893122878,2.2155336801,-0.7050741013|S,2.0981904551,- 0.3029724975,-0.3453006109|O,1.6486845788,1.0581241544,0.5448030745|H, 0.2717194184,2.3808854749,1.0881955121|H,0.7198716148,-2.2839758622,-0 .4727949312|O,1.9479361475,-0.0319977547,-1.7761104841||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0780083|RMSD=3.159e-010|RMSF=1.135e-005|Zer oPoint=0.1355102|Thermal=0.1450107|Dipole=-0.4319814,-0.5278682,1.0440 512|DipoleDeriv=-0.2219436,-0.115454,-0.0042623,-0.003715,-0.0608795,0 .0072083,-0.0085912,-0.0028604,-0.1175567,-0.2382183,0.1116294,0.02349 45,0.0043024,-0.2711029,-0.0031018,-0.006515,0.0056715,-0.2188143,0.43 92857,-0.1576912,-0.0368071,-0.4453861,0.0000455,0.0109155,0.0473473,- 0.0066072,0.1378644,-0.2067217,0.0879591,-0.0212053,0.2953145,-0.05367 61,0.0146541,-0.0132201,0.0133386,-0.069067,-0.017317,0.0206516,0.0095 509,-0.0056325,-0.2126458,-0.0055204,-0.0000289,-0.0058248,-0.1433214, -0.3268686,0.0209235,0.0026003,-0.0422647,-0.2190889,-0.0052242,-0.004 6407,-0.0034032,-0.1795691,0.1148247,-0.0338457,0.0269211,-0.0568154,0 .2050244,-0.0244588,-0.0062025,-0.0940007,0.282475,0.2380833,0.105002, 0.0060791,0.1205059,0.1557412,0.0015114,0.013111,0.0059765,0.14829,0.0 876227,-0.0062967,-0.0037996,0.0107917,0.2910748,0.0000958,0.0001217,0 .0071044,0.156816,-0.9174784,-0.1386026,0.0791065,0.1777645,-0.7457305 ,0.1148071,0.0571558,0.1290131,-0.7781677,0.6108063,-0.1294667,-0.0012 476,-0.1153196,-0.1513656,-0.1311838,0.184247,-0.1986917,-0.207673,0.0 881147,-0.0376989,-0.0063299,-0.0477381,0.2765432,0.0085006,-0.0031916 ,0.0034432,0.1467786,0.2920918,-0.0777963,-0.0038221,-0.0969613,0.1179 274,-0.0035258,0.0026314,-0.0056266,0.1551023,0.0235381,0.0040297,-0.0 080603,0.0314575,0.162003,-0.0253781,-0.0353901,-0.0843782,0.1544862,1 .5557722,-0.0574541,-0.0621849,0.1947453,1.3835769,0.0597064,-0.936314 2,0.2904055,1.7539731,-0.9625777,0.3386222,0.180487,0.086954,-0.777635 ,-0.1566203,-0.0264074,-0.0916966,-0.6034376,0.0180124,0.0804482,0.025 3701,0.0400712,0.1693919,0.0460593,-0.0241858,0.1042283,0.2076839,0.16 35871,-0.0179273,0.0040488,-0.0161053,0.2964858,-0.0006841,0.0548903,0 .0696861,0.1934858,-0.7406243,0.0029325,-0.2099583,-0.1320255,-0.56569 03,0.0922868,0.7052595,-0.1357363,-1.0193027|Polar=119.1239951,1.87650 73,101.7482776,-6.7925867,6.5162201,51.5997778|HyperPolar=-108.9578435 ,87.0688186,32.0514584,-78.6004474,-25.0181761,17.1815824,-52.1688666, 16.4997319,-40.5662384,102.816116|PG=C01 [X(C8H8O2S1)]|NImag=0||0.6362 2610,-0.02540983,0.63814695,0.02166478,0.02673654,0.14405735,-0.295021 69,0.02100742,-0.00941106,0.66269713,0.15315854,-0.13416064,0.00323296 ,-0.01799252,0.60037976,-0.00243424,-0.00274524,-0.06429194,0.02328634 ,0.02557286,0.14242722,-0.09067495,0.03656021,-0.00259954,-0.22002504, -0.15926885,-0.01549725,0.66552224,-0.07234312,0.09860560,0.00172824,- 0.03530868,-0.16368505,-0.00770557,-0.02631737,0.66892494,-0.00847896, 0.00701429,0.00463091,-0.00836577,-0.01296806,-0.06621255,0.02697951,0 .02362737,0.16615425,-0.04569916,0.05375776,0.00108346,0.06813463,-0.0 1830331,0.00136727,-0.09221457,-0.04087148,-0.00365680,0.65724487,0.05 107680,-0.07840771,-0.00168785,-0.12319842,-0.05803642,-0.00895709,0.0 8397764,-0.30174646,-0.00897594,0.01023339,0.68019123,0.00070466,-0.00 175809,-0.00301821,-0.00395003,-0.00408378,0.00447555,0.00258906,-0.01 476132,-0.06462457,0.02032567,0.02360946,0.16217237,0.06922199,-0.1277 9976,-0.00412001,-0.11516546,-0.01007670,-0.00539100,0.03292092,0.1444 8596,0.00936316,-0.26291193,0.01880549,-0.00845745,0.65808849,-0.01844 149,-0.06210089,-0.00471652,-0.01183798,-0.00999411,-0.00071487,0.0370 4495,-0.02367406,0.00023243,0.14116488,-0.12757574,0.00326263,0.024451 28,0.60888423,0.00227046,-0.00997331,0.00584815,-0.00633069,-0.0009902 9,-0.00331645,0.00370637,0.00532899,0.00505990,-0.00133131,-0.00271589 ,-0.06454673,0.02420359,0.02555230,0.14374543,-0.09822330,0.09039445,0 .00337906,0.03373426,0.03901340,0.00342320,-0.02518795,-0.04090422,-0. 00327581,-0.09061507,0.03266089,-0.00242560,-0.25261860,-0.17764068,-0 .01789340,0.62711744,-0.04338672,-0.31289390,-0.01581237,0.14806440,-0 .02717853,0.00461400,-0.04257468,-0.09850254,-0.00734962,-0.07530084,0 .09721501,0.00143990,-0.04581130,-0.17505780,-0.00740430,0.01895132,0. 64627001,-0.00395450,-0.00978364,-0.06605027,0.00938916,0.00002002,0.0 0690666,-0.00330333,-0.00704401,-0.00383635,-0.00851658,0.00646137,0.0 0533165,-0.01094577,-0.01381968,-0.06528451,0.02316391,0.02865219,0.14 288475,0.00026942,-0.00023705,0.00059879,-0.00150740,0.00007209,0.0001 1342,-0.01520458,0.01525644,-0.02342271,-0.00055438,0.00020026,-0.0001 8345,-0.00030618,-0.00012105,0.00080002,0.00002629,0.00023347,0.000041 05,0.05268125,0.00015117,-0.00016721,-0.00033377,-0.00018341,-0.000368 02,0.00025961,0.01443135,-0.00497908,0.01409914,0.00052601,-0.00036636 ,-0.00015991,-0.00014262,-0.00004729,-0.00032821,-0.00007517,0.0001203 9,-0.00000104,-0.01502348,0.05890349,0.00002743,0.00012006,0.00005281, 0.00022891,-0.00001155,-0.00028438,-0.01487441,0.00929030,-0.00562635, 0.00049228,-0.00031343,-0.00008207,-0.00012350,-0.00009501,-0.00004165 ,0.00012510,-0.00001525,-0.00003906,0.03903947,-0.06920689,0.22810318, -0.15453193,-0.08776088,-0.01037515,-0.04095585,-0.00993663,-0.0027213 7,-0.00233989,0.00188957,-0.00031154,0.00041673,-0.00008984,0.00005059 ,-0.00006717,0.00049556,-0.00023739,0.00103267,-0.00837244,-0.00066132 ,-0.00002769,0.00004411,-0.00002196,0.19638377,-0.08761266,-0.09801523 ,-0.00738408,0.00482198,0.00686310,0.00035543,0.00080263,-0.00052430,- 0.00035198,0.00022327,0.00017743,0.00003759,0.00074792,-0.00306865,-0. 00042330,-0.02312531,-0.03415464,-0.00333994,-0.00003486,0.00004704,-0 .00005744,0.10334875,0.12893272,-0.01032618,-0.00739924,-0.04286731,-0 .00195519,-0.00040414,0.00541604,-0.00030621,-0.00019309,0.00568979,0. 00004266,-0.00004436,0.00023755,-0.00021482,-0.00044314,0.00515965,-0. 00151453,-0.00262544,0.00550678,-0.00007906,0.00000932,0.00003668,0.01 406853,0.01088031,0.02489360,-0.01187071,0.03083217,0.00095299,-0.0356 3022,0.01807878,0.00138056,-0.00276363,-0.02701751,-0.00202684,-0.0022 2398,-0.00103996,-0.00037665,0.00015951,-0.00011245,-0.00000807,-0.002 82355,0.00090696,-0.00034679,-0.00023327,-0.00026891,-0.00012502,-0.00 049520,0.00076945,0.00008420,0.05827395,0.01693972,-0.02285427,-0.0007 9076,0.01808250,-0.21702945,-0.00946884,-0.01316033,-0.02920218,-0.002 66099,-0.00139811,-0.00118501,-0.00042244,-0.00031850,0.00067093,0.000 05142,0.00135953,0.00009926,-0.00028447,0.00001179,0.00024647,-0.00010 192,0.00045218,0.00065116,0.00013573,-0.02152921,0.26994041,0.00016524 ,-0.00018813,0.00564854,0.00132763,-0.00947152,-0.04188375,-0.00106503 ,-0.00319530,0.00571700,-0.00044136,-0.00042250,0.00509046,-0.00002874 ,0.00002723,0.00007645,-0.00031739,-0.00024311,0.00553222,-0.00038490, 0.00001988,0.00011230,0.00006706,0.00014802,-0.00133275,0.00027525,0.0 1328457,0.02390032,-0.00101348,-0.00334067,-0.00046345,-0.05314317,0.0 0275757,-0.00377726,-0.20482630,0.07686650,-0.00510431,-0.01219831,0.0 1964590,0.00097070,0.00116080,0.00117238,-0.00048043,-0.00037669,0.000 99024,0.00003218,-0.03663307,0.01146054,-0.03142793,-0.00023797,0.0005 9396,0.00007834,-0.00140500,-0.00020782,-0.00001850,0.43337652,-0.0015 3810,-0.00082160,-0.00044246,-0.00613474,0.00912937,-0.00047013,0.0811 5917,-0.09373428,0.00146265,0.03032040,-0.02634977,0.00060312,-0.00144 048,-0.00266727,-0.00022222,0.00096017,0.00064834,-0.00000987,0.009593 74,-0.04844361,0.05028490,-0.00038993,0.00001510,0.00003557,-0.0003072 3,-0.00121680,0.00011322,-0.06072562,0.39686535,-0.00002605,-0.0004193 0,0.00498043,-0.00391539,-0.00030819,0.00651217,-0.00539412,0.00156757 ,-0.06081952,0.00131124,-0.00002106,0.00473879,-0.00004343,-0.00082327 ,0.00552373,-0.00025204,0.00014280,0.00017979,-0.02950761,0.05233011,- 0.18909676,0.00001228,0.00003151,-0.00048788,-0.00015292,0.00016408,-0 .00195789,0.01632758,0.01606191,0.37925633,0.00110097,-0.00068799,-0.0 0005687,-0.00122160,0.00155522,0.00005525,0.00381347,-0.01612112,-0.00 071197,-0.14302411,-0.08791416,-0.00475954,-0.04817449,-0.01113654,-0. 00266922,-0.00075906,0.00307038,-0.00017384,0.00030437,0.00022676,-0.0 0023920,-0.00034976,-0.00023139,-0.00000120,0.00028734,-0.00020331,0.0 0005337,-0.00564454,-0.00223706,-0.00073127,0.46649473,-0.00043814,-0. 00033951,-0.00001916,0.00167626,-0.00216612,-0.00030296,-0.02366242,-0 .03528445,-0.00266559,-0.08103303,-0.13214663,-0.00370861,-0.00642412, 0.00692811,-0.00020995,0.00216701,0.00005221,-0.00028205,0.00002634,-0 .00035479,-0.00000939,0.00014018,0.00011168,0.00006265,-0.00044683,-0. 00020758,-0.00004224,-0.00088623,-0.00040338,0.00224743,0.01224479,0.4 4141414,0.00015327,0.00013754,0.00005769,-0.00062110,-0.00028618,0.005 58313,-0.00030537,-0.00335617,0.00444235,-0.00441802,-0.00560840,-0.06 053969,-0.00167852,-0.00005475,0.00499161,-0.00034098,-0.00021978,0.00 479608,0.00010077,0.00021894,-0.00030145,-0.00006183,-0.00001095,-0.00 087337,0.00004612,-0.00004110,-0.00039887,-0.00372099,0.00069457,-0.00 062328,0.01666293,0.01237869,0.39625535,-0.00230678,-0.00130742,-0.000 44201,0.00020622,0.00002565,0.00000439,-0.00264562,0.00031794,-0.00035 786,-0.01218804,0.03082307,0.00080741,-0.03607619,0.02037812,0.0012930 9,-0.00259933,-0.02656370,-0.00174614,-0.00000687,-0.00000511,0.000012 53,0.00012702,-0.00039148,-0.00000487,-0.00000080,0.00002409,0.0000377 6,-0.00024595,0.00053177,0.00012122,-0.00269929,0.00105472,-0.00006682 ,0.05915527,-0.00165504,-0.00079207,-0.00039100,-0.00011952,0.00070532 ,-0.00001691,0.00146740,-0.00057158,-0.00016918,0.01645797,-0.02060472 ,-0.00064533,0.02009695,-0.21604262,-0.00793604,-0.01229101,-0.0315135 5,-0.00251948,0.00006701,-0.00002933,0.00002987,-0.00006520,-0.0003021 0,-0.00000756,0.00002266,-0.00024008,0.00003043,-0.00048213,-0.0000756 5,0.00002860,0.00109355,0.00001542,0.00013352,-0.02378803,0.26877567,- 0.00047298,-0.00038814,0.00552987,0.00004399,0.00003761,0.00008889,-0. 00026821,-0.00032460,0.00526504,-0.00011940,0.00010926,0.00580368,0.00 138614,-0.00795753,-0.04222342,-0.00105753,-0.00319481,0.00562740,-0.0 0004477,0.00004807,0.00004343,0.00001979,-0.00000920,-0.00035983,0.000 04152,0.00003261,-0.00081391,-0.00001467,0.00002702,-0.00048161,0.0001 1366,0.00006337,-0.00137456,0.00048371,0.01148587,0.02392863,-0.007136 11,0.01456258,0.00026450,0.00029075,0.00014869,-0.00024213,0.00004514, 0.00032841,-0.00002532,-0.00152127,-0.00210402,-0.00042605,-0.04015775 ,0.00007080,-0.00204976,-0.18848405,0.06925893,-0.00307567,0.00000258, 0.00006252,-0.00005433,0.00086434,0.00000623,0.00008951,0.00001041,0.0 0012993,0.00002098,0.00050632,-0.00029750,0.00012905,-0.00042395,0.000 17260,-0.00000030,-0.00018084,-0.00064016,0.00001410,0.23645004,0.0290 9308,-0.02641295,-0.00041507,-0.00015167,-0.00315890,-0.00046979,0.000 00269,0.00001608,-0.00000271,-0.00137767,-0.00109833,-0.00039367,-0.01 443267,0.00589247,-0.00065711,0.06916479,-0.06522997,0.00191057,0.0000 0381,-0.00003487,0.00002320,0.00030921,-0.00068695,0.00003935,0.000453 02,-0.00019112,0.00002706,-0.00019528,0.00016037,0.00001396,-0.0000842 4,0.00017037,0.00003543,-0.00095261,0.00034640,0.00004851,-0.08168264, 0.09024480,0.00101641,-0.00107502,0.00552253,-0.00021786,-0.00047897,0 .00510400,-0.00004363,0.00003440,0.00030597,-0.00041577,-0.00045904,0. 00546012,-0.00286645,0.00000735,0.00518979,-0.00302918,0.00190256,-0.0 4144594,-0.00012748,0.00004857,0.00001561,0.00010941,0.00002415,-0.001 13351,0.00004260,0.00000831,-0.00029081,0.00010048,0.00005012,-0.00093 344,0.00001381,0.00003498,-0.00027251,0.00000240,0.00006038,-0.0013154 3,0.00537311,-0.00011458,0.02369369,0.00014904,-0.00040678,-0.00001099 ,-0.00033795,-0.00016598,-0.00080049,-0.00087545,-0.00007935,0.0001690 7,-0.00778291,-0.01858110,0.01544602,-0.00168265,-0.00061477,0.0001278 1,0.00034595,0.00048003,-0.00027004,0.00003831,0.00004785,-0.00001613, 0.00003126,0.00002643,0.00009278,-0.00004159,-0.00002351,0.00003146,0. 00006404,0.00016394,0.00009983,-0.03112926,-0.01156369,0.02175806,-0.0 0039341,-0.00008204,0.00024918,0.00000059,0.00000078,0.00004848,0.0537 7457,0.00013859,0.00009403,-0.00000871,0.00005154,-0.00021829,-0.00054 547,-0.00112219,0.00000492,-0.00002022,-0.01677463,-0.01798905,0.01800 631,-0.00001945,-0.00052980,0.00022185,-0.00009013,-0.00002790,-0.0005 8258,-0.00000061,-0.00009268,0.00006077,-0.00006115,-0.00004825,0.0000 8926,-0.00003038,-0.00002784,0.00004629,0.00016879,0.00035128,-0.00002 013,-0.00788182,-0.07262732,0.06940819,0.00002726,0.00019648,0.0001806 6,-0.00003612,0.00001642,0.00002339,0.00889099,0.09869445,-0.00014617, -0.00007592,-0.00001542,0.00015842,-0.00009927,-0.00013698,-0.00063530 ,-0.00025637,-0.00011066,0.00833057,0.00932694,-0.00127510,-0.00003097 ,-0.00004400,-0.00009661,-0.00002583,0.00007994,-0.00003917,0.00002279 ,0.00004523,-0.00000885,0.00007094,0.00004800,0.00002448,-0.00003251,0 .00002902,0.00003145,0.00013895,-0.00009113,-0.00019834,0.01614955,0.0 7221870,-0.16152173,0.00021356,-0.00010572,0.00011116,0.00002971,-0.00 005230,0.00003116,-0.01441907,-0.09770158,0.19417442,-0.00021576,-0.00 013497,-0.00045689,-0.00113862,0.00186975,0.00009581,-0.03376337,-0.01 069368,0.00771799,-0.00041072,0.00064764,0.00074507,-0.00002985,-0.000 63725,-0.00031125,0.00070949,-0.00017209,-0.00005923,0.00160921,-0.006 84154,0.00879957,-0.00038328,-0.00021974,0.00000127,0.00010733,-0.0003 6036,0.00025378,-0.11289940,-0.02707587,0.00783539,-0.01285288,0.02844 312,0.02000858,0.00019431,0.00046423,0.00010307,-0.00048540,0.00022118 ,0.00005604,0.00000515,0.00197577,0.00017561,0.26608038,-0.00046583,0. 00020321,0.00007987,0.00318183,-0.00125304,0.00008659,-0.01236168,0.00 796313,-0.00031123,0.00040421,-0.00018070,-0.00036655,-0.00117436,-0.0 0132292,0.00009260,0.00025248,-0.00063159,-0.00003570,-0.00859844,-0.0 0804849,0.01494776,0.00019218,0.00001235,0.00001482,-0.00057370,0.0000 7153,0.00006504,-0.03308314,-0.05009497,0.00780593,0.03420473,-0.02971 506,-0.01317965,0.00029413,0.00021252,-0.00003267,-0.00029047,0.000063 21,-0.00004531,-0.00048517,-0.00184894,-0.00046148,-0.01329719,0.24384 614,-0.00048634,-0.00010525,-0.00023304,-0.00095636,-0.00006769,-0.000 68762,0.00759460,-0.00110614,0.00357312,-0.00228969,0.00039886,-0.0004 5574,-0.00014329,-0.00027534,-0.00032455,-0.00072234,-0.00008466,-0.00 019762,0.01480402,0.01875732,-0.01284937,0.00024241,0.00025926,0.00018 951,0.00000080,0.00037611,0.00048580,0.01473656,0.00977541,-0.03970449 ,0.02304832,-0.00907744,0.00410758,0.00007345,-0.00030126,0.00027782,0 .00030594,-0.00020946,0.00015060,-0.00287105,0.00131510,0.00262563,-0. 00079203,-0.04484109,0.50896806,-0.00056124,0.00016189,0.00005520,0.00 144487,-0.00092071,-0.00003130,-0.00274946,0.00444259,-0.00056452,-0.0 4979851,0.00197657,-0.00812747,-0.00266562,-0.00367412,-0.00035410,-0. 00133328,-0.00005312,0.00016868,-0.00098153,0.00025953,0.00091017,0.00 039466,0.00023133,0.00003088,-0.00022948,0.00037285,0.00002798,0.01552 519,-0.01222449,-0.00485750,-0.19263430,0.07072208,-0.05732763,0.00036 276,-0.00050107,-0.00006560,0.00011269,-0.00032423,-0.00001390,-0.0161 2242,0.01431070,-0.01281765,-0.05254055,0.03385568,0.00785839,0.312108 66,0.00042765,0.00010899,-0.00003501,-0.00153491,0.00054051,0.00028486 ,0.00487898,-0.00308604,-0.00020399,-0.00620439,0.00963683,-0.00226891 ,-0.00090517,0.00018665,-0.00017844,-0.00044693,0.00054701,0.00015402, 0.00006681,0.00094510,-0.00149894,-0.00013424,-0.00004555,-0.00005080, 0.00025969,0.00001692,0.00000125,-0.01083846,-0.02585679,-0.00966876,0 .06470377,-0.07553122,0.01980894,-0.00037581,-0.00025837,-0.00000690,0 .00014058,-0.00005066,0.00003212,0.02339667,-0.01264423,0.01221141,0.0 2701438,-0.10177610,-0.05223639,-0.12551769,0.22993014,0.00008125,-0.0 0004885,0.00001592,-0.00031291,0.00004401,0.00005200,0.00135162,-0.000 67833,-0.00044908,-0.00662456,-0.00006980,0.00277501,-0.00016182,-0.00 028660,0.00024261,-0.00012299,0.00019641,0.00010398,-0.00074850,-0.000 64748,-0.00122946,0.00000938,0.00002260,-0.00003753,0.00006427,0.00008 075,-0.00007803,-0.00077616,-0.00605541,0.00205747,-0.05487478,0.01664 853,-0.05462443,0.00000015,-0.00003966,-0.00014194,0.00006021,-0.00003 443,-0.00004902,-0.02283674,0.01807600,-0.00965944,0.00259341,-0.04514 296,-0.05565650,0.05859185,0.05066257,0.13101562,0.00001555,-0.0001423 8,-0.00000315,0.00001779,-0.00043688,0.00059582,-0.00175068,-0.0002968 7,-0.00026646,-0.00233973,-0.01817820,-0.01331838,-0.00166994,-0.00107 733,-0.00043401,0.00013971,0.00020884,0.00016255,-0.00011167,-0.000015 80,0.00004953,0.00003272,0.00002671,-0.00005770,-0.00007861,-0.0000164 0,-0.00003163,0.00118344,-0.00028824,-0.00049613,-0.03093130,0.0081586 2,0.01062988,-0.00061621,-0.00000224,-0.00030152,0.00000486,-0.0000047 3,-0.00003085,0.00377661,0.00112870,0.00372443,-0.00520932,0.00291383, -0.00169198,-0.01799514,0.02814360,0.01700031,0.05476548,0.00032074,-0 .00010757,0.00000243,-0.00030495,-0.00032799,0.00043922,-0.00091716,-0 .00013453,-0.00009839,-0.01195340,-0.02210738,-0.01794923,-0.00039029, -0.00034903,-0.00038141,0.00010874,0.00012241,0.00050087,0.00003884,-0 .00006830,-0.00002597,-0.00007375,-0.00005173,-0.00008540,-0.00002397, -0.00004455,-0.00003142,-0.00047349,0.00069253,0.00014636,0.00943038,- 0.10138637,-0.08263476,-0.00008049,0.00032804,-0.00017010,-0.00003215, 0.00005172,-0.00002229,-0.00047671,0.00642228,0.00353238,0.00334817,-0 .00149058,-0.00010726,0.02062790,-0.02071204,-0.01321630,-0.01874464,0 .13868917,-0.00000073,0.00009914,0.00000069,0.00009818,0.00011318,-0.0 0002038,0.00021396,0.00009888,-0.00008873,-0.00587335,-0.00967326,-0.0 0177628,-0.00042807,-0.00005400,-0.00008728,0.00008422,-0.00015333,-0. 00006331,-0.00004290,-0.00000646,0.00017419,-0.00003749,-0.00002728,0. 00000898,0.00001127,-0.00002464,0.00002523,0.00055066,0.00009122,-0.00 040364,0.01273917,-0.08674026,-0.13496366,-0.00035872,0.00008364,0.000 14738,-0.00003318,0.00005069,0.00003287,0.00327114,-0.00919657,-0.0227 0621,-0.00181179,0.00030690,-0.00075979,0.00811544,-0.00463259,0.00361 085,-0.01674196,0.11006965,0.15605002,0.00025617,-0.00009157,-0.000177 34,-0.00268948,0.00084015,0.00031799,-0.00744603,0.02527250,0.01311538 ,-0.00220355,0.00090886,-0.00010420,-0.00005708,0.00035436,-0.00050669 ,0.00002611,0.00005563,0.00001340,0.00383079,-0.00209354,-0.00384805,- 0.00001486,-0.00004634,0.00002505,-0.00101679,-0.00028464,0.00023182,- 0.03311941,-0.00246921,-0.00151887,0.00013691,0.00025743,0.00054648,-0 .00007756,0.00008076,0.00002580,-0.00003403,0.00000312,0.00005012,-0.0 0003477,-0.00000402,0.00000112,-0.00369801,-0.01773126,-0.00472870,-0. 00221838,-0.00189678,-0.00058976,-0.00015672,0.00006344,-0.00005771,0. 04867817,-0.00015869,-0.00012278,0.00025567,0.00038705,-0.00013197,-0. 00028465,0.01727640,-0.01981867,-0.01074631,0.00050140,0.00009833,-0.0 0007642,0.00021667,-0.00020828,0.00020310,-0.00027705,-0.00007974,0.00 000483,0.00001047,0.00378278,-0.00353447,0.00002272,0.00009325,-0.0000 0941,-0.00011460,0.00053322,-0.00010184,0.00163216,-0.15325698,-0.0855 6582,0.00008631,0.00032092,0.00023288,0.00002566,-0.00003394,-0.000016 50,0.00010273,-0.00004530,-0.00004503,-0.00002263,-0.00004913,0.000007 82,-0.01519461,-0.02290004,-0.00338540,-0.00161056,-0.00069345,0.00008 434,-0.00006530,-0.00002244,-0.00008959,-0.00348795,0.19190429,-0.0000 4270,-0.00016464,-0.00004134,0.00043686,0.00007926,-0.00006884,0.00519 353,-0.00600556,0.00210438,-0.00033345,-0.00013459,0.00002189,-0.00017 485,0.00011119,-0.00005156,0.00008880,0.00008193,-0.00000591,-0.002343 72,-0.01519080,-0.02058549,-0.00000249,0.00003094,0.00003752,0.0002676 4,0.00005946,0.00035712,0.00089861,-0.08421461,-0.09268445,0.00027974, -0.00037497,-0.00005000,-0.00001632,0.00000114,0.00000900,-0.00001003, 0.00000320,0.00001803,0.00001933,-0.00000187,0.00002710,-0.00046714,-0 .00040722,0.00855350,0.00055933,0.00175904,0.00052799,0.00003613,-0.00 002355,0.00000936,-0.00307491,0.10496561,0.10440581,0.00001925,0.00003 887,0.00011756,0.00030499,-0.00041771,0.00025383,0.00016977,0.00109755 ,-0.00077565,-0.00010761,0.00014700,0.00048967,0.00002602,0.00016012,0 .00020450,-0.00010867,0.00001903,0.00008273,-0.00319543,-0.00256081,0. 00104560,0.00012075,0.00006326,-0.00005345,-0.00002611,0.00012956,-0.0 0020471,0.00992711,-0.00759997,0.02105875,-0.00229455,-0.00060905,-0.0 0136512,-0.00000857,-0.00012436,-0.00013634,0.00013564,-0.00004611,-0. 00006748,0.00021475,-0.00067198,-0.00090805,-0.04508040,0.01276202,-0. 05398013,0.00988213,-0.00117859,0.00729505,0.00092364,-0.00046683,0.00 030207,-0.00016157,0.00066962,-0.00131439,0.02925910,0.00014643,0.0000 3214,0.00000065,-0.00051047,0.00009046,0.00006932,0.00178585,-0.000567 76,0.00008930,-0.00036771,0.00047176,-0.00036729,0.00012520,0.00007590 ,-0.00002795,-0.00017974,0.00019991,-0.00000214,-0.00156596,-0.0010449 0,0.00011355,-0.00001067,-0.00000570,-0.00000441,0.00014182,-0.0000308 2,-0.00006670,-0.00505609,-0.00494262,0.01628511,-0.00011912,0.0011498 7,0.00234236,-0.00003791,-0.00011583,0.00006756,0.00009899,-0.00005252 ,0.00001407,-0.00050529,0.00032428,0.00138892,0.01064272,-0.03310340,0 .08091289,-0.00213483,-0.00126117,-0.01959552,-0.00131110,0.00049636,- 0.00031560,0.00026892,0.00063009,-0.00057341,-0.00141107,0.03765098,0. 00028935,0.00001126,0.00017045,0.00105932,0.00006954,0.00034014,-0.003 33311,0.00295653,-0.00117791,0.00106961,-0.00082797,0.00021394,-0.0001 5024,0.00009154,0.00013340,0.00071631,-0.00000146,0.00009664,0.0013654 3,0.00003869,0.00160671,-0.00021972,-0.00023331,-0.00010842,-0.0000981 3,-0.00042698,-0.00022166,0.01194983,0.01230527,-0.01585876,-0.0048987 2,-0.00022061,-0.00469223,-0.00005696,0.00027847,-0.00012132,-0.000370 49,0.00019720,-0.00008308,-0.00008833,0.00064991,-0.00125705,-0.044486 03,0.08142164,-0.41806133,0.00784176,-0.01413178,-0.01847648,0.0011746 1,0.00005475,0.00080969,0.00027882,-0.00189874,-0.00258430,0.02795558, -0.08033054,0.45927192||-0.00002133,0.00002080,0.00000271,0.00002497,0 .00000005,0.00000313,-0.00000757,-0.00001865,-0.00000833,-0.00002448,0 .00001579,-0.00000128,0.00003407,0.00000823,0.00000592,-0.00001229,-0. 00002432,-0.00000695,-0.00000284,-0.00000165,-0.00000048,0.00000146,-0 .00000349,-0.00000015,-0.00000341,-0.00000158,-0.00000239,0.00000197,0 .00000859,0.00000844,0.00003173,-0.00000176,0.00001304,-0.00000243,-0. 00000226,0.00000169,0.00000046,0.00000340,0.00000129,-0.00000783,0.000 00122,-0.00000142,0.00001046,-0.00000240,-0.00001157,-0.00002128,0.000 00850,0.00000121,-0.00000614,0.00000344,-0.00000314,0.00000404,-0.0000 0509,-0.00000321,0.00000045,-0.00000883,0.00000150|||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:51:18 2018.