Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1180. 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 16-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Al der\Exo\WLT_exercise 3_other DA_exo product_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- WLT_exercise 3_other DA_exo product_opt --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54098 -0.12886 1.71645 C 0.44359 0.88229 0.64991 C -1.07049 0.93998 0.17038 C -1.52657 -0.42799 -0.18593 C -0.24635 -1.45429 -0.14267 C 0.1712 -1.36253 1.33511 H 1.00184 0.12045 2.6652 H 0.76534 1.87595 1.0096 H -0.52111 -2.47762 -0.46659 H 0.27703 -2.26274 1.92218 C -2.75951 -0.76102 -0.56741 C -1.79839 2.0502 0.02158 H -3.57045 -0.05096 -0.65677 H -3.05225 -1.7708 -0.82066 H -1.44978 3.03574 0.29198 H -2.80311 2.05449 -0.37661 S 1.65786 0.02385 -0.06503 O 1.66256 1.19185 -0.93475 O 1.0215 -1.42991 -0.84585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4729 estimate D2E/DX2 ! ! R2 R(1,6) 1.3432 estimate D2E/DX2 ! ! R3 R(1,7) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.5892 estimate D2E/DX2 ! ! R5 R(2,8) 1.1046 estimate D2E/DX2 ! ! R6 R(2,17) 1.65 estimate D2E/DX2 ! ! R7 R(3,4) 1.4854 estimate D2E/DX2 ! ! R8 R(3,12) 1.3359 estimate D2E/DX2 ! ! R9 R(4,5) 1.6414 estimate D2E/DX2 ! ! R10 R(4,11) 1.3329 estimate D2E/DX2 ! ! R11 R(5,6) 1.5384 estimate D2E/DX2 ! ! R12 R(5,9) 1.108 estimate D2E/DX2 ! ! R13 R(5,19) 1.45 estimate D2E/DX2 ! ! R14 R(6,10) 1.0799 estimate D2E/DX2 ! ! R15 R(11,13) 1.0816 estimate D2E/DX2 ! ! R16 R(11,14) 1.0814 estimate D2E/DX2 ! ! R17 R(12,15) 1.0798 estimate D2E/DX2 ! ! R18 R(12,16) 1.0808 estimate D2E/DX2 ! ! R19 R(17,18) 1.4563 estimate D2E/DX2 ! ! R20 R(17,19) 1.7686 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.001 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.2696 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.2305 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.8424 estimate D2E/DX2 ! ! A5 A(1,2,8) 111.2531 estimate D2E/DX2 ! ! A6 A(1,2,17) 84.7171 estimate D2E/DX2 ! ! A7 A(3,2,8) 110.065 estimate D2E/DX2 ! ! A8 A(3,2,17) 126.1041 estimate D2E/DX2 ! ! A9 A(8,2,17) 113.2494 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.3584 estimate D2E/DX2 ! ! A11 A(2,3,12) 125.6542 estimate D2E/DX2 ! ! A12 A(4,3,12) 124.8455 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.2715 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.6474 estimate D2E/DX2 ! ! A15 A(5,4,11) 124.9449 estimate D2E/DX2 ! ! A16 A(4,5,6) 101.5206 estimate D2E/DX2 ! ! A17 A(4,5,9) 112.1098 estimate D2E/DX2 ! ! A18 A(4,5,19) 131.2 estimate D2E/DX2 ! ! A19 A(6,5,9) 113.7804 estimate D2E/DX2 ! ! A20 A(6,5,19) 103.1511 estimate D2E/DX2 ! ! A21 A(9,5,19) 95.197 estimate D2E/DX2 ! ! A22 A(1,6,5) 113.7181 estimate D2E/DX2 ! ! A23 A(1,6,10) 125.7542 estimate D2E/DX2 ! ! A24 A(5,6,10) 119.9398 estimate D2E/DX2 ! ! A25 A(4,11,13) 123.5844 estimate D2E/DX2 ! ! A26 A(4,11,14) 123.4174 estimate D2E/DX2 ! ! A27 A(13,11,14) 112.9982 estimate D2E/DX2 ! ! A28 A(3,12,15) 123.6923 estimate D2E/DX2 ! ! A29 A(3,12,16) 123.4286 estimate D2E/DX2 ! ! A30 A(15,12,16) 112.8778 estimate D2E/DX2 ! ! A31 A(2,17,18) 81.0174 estimate D2E/DX2 ! ! A32 A(2,17,19) 110.7417 estimate D2E/DX2 ! ! A33 A(18,17,19) 113.3762 estimate D2E/DX2 ! ! A34 A(5,19,17) 96.5648 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.6615 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5469 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -66.6308 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -128.0252 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -7.2337 estimate D2E/DX2 ! ! D6 D(7,1,2,17) 105.6824 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.1816 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 172.3218 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -170.6881 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 0.4521 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -53.0538 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 131.117 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -174.5861 estimate D2E/DX2 ! ! D14 D(8,2,3,12) 9.5847 estimate D2E/DX2 ! ! D15 D(17,2,3,4) 43.552 estimate D2E/DX2 ! ! D16 D(17,2,3,12) -132.2772 estimate D2E/DX2 ! ! D17 D(1,2,17,18) -169.9649 estimate D2E/DX2 ! ! D18 D(1,2,17,19) 78.3398 estimate D2E/DX2 ! ! D19 D(3,2,17,18) 81.7701 estimate D2E/DX2 ! ! D20 D(3,2,17,19) -29.9252 estimate D2E/DX2 ! ! D21 D(8,2,17,18) -59.0805 estimate D2E/DX2 ! ! D22 D(8,2,17,19) -170.7758 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -7.4285 estimate D2E/DX2 ! ! D24 D(2,3,4,11) 176.6543 estimate D2E/DX2 ! ! D25 D(12,3,4,5) 168.4422 estimate D2E/DX2 ! ! D26 D(12,3,4,11) -7.475 estimate D2E/DX2 ! ! D27 D(2,3,12,15) -5.132 estimate D2E/DX2 ! ! D28 D(2,3,12,16) 175.3229 estimate D2E/DX2 ! ! D29 D(4,3,12,15) 179.664 estimate D2E/DX2 ! ! D30 D(4,3,12,16) 0.119 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 61.9729 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -176.2247 estimate D2E/DX2 ! ! D33 D(3,4,5,19) -57.1734 estimate D2E/DX2 ! ! D34 D(11,4,5,6) -122.0746 estimate D2E/DX2 ! ! D35 D(11,4,5,9) -0.2721 estimate D2E/DX2 ! ! D36 D(11,4,5,19) 118.7792 estimate D2E/DX2 ! ! D37 D(3,4,11,13) -0.0563 estimate D2E/DX2 ! ! D38 D(3,4,11,14) 179.8932 estimate D2E/DX2 ! ! D39 D(5,4,11,13) -175.3532 estimate D2E/DX2 ! ! D40 D(5,4,11,14) 4.5962 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -61.1823 estimate D2E/DX2 ! ! D42 D(4,5,6,10) 127.1109 estimate D2E/DX2 ! ! D43 D(9,5,6,1) 178.1822 estimate D2E/DX2 ! ! D44 D(9,5,6,10) 6.4754 estimate D2E/DX2 ! ! D45 D(19,5,6,1) 76.3758 estimate D2E/DX2 ! ! D46 D(19,5,6,10) -95.3311 estimate D2E/DX2 ! ! D47 D(4,5,19,17) 66.589 estimate D2E/DX2 ! ! D48 D(6,5,19,17) -51.9092 estimate D2E/DX2 ! ! D49 D(9,5,19,17) -167.8252 estimate D2E/DX2 ! ! D50 D(2,17,19,5) -17.6462 estimate D2E/DX2 ! ! D51 D(18,17,19,5) -106.6038 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540984 -0.128859 1.716450 2 6 0 0.443594 0.882292 0.649910 3 6 0 -1.070487 0.939980 0.170384 4 6 0 -1.526565 -0.427985 -0.185928 5 6 0 -0.246352 -1.454293 -0.142670 6 6 0 0.171197 -1.362533 1.335109 7 1 0 1.001842 0.120448 2.665198 8 1 0 0.765340 1.875945 1.009596 9 1 0 -0.521106 -2.477621 -0.466588 10 1 0 0.277034 -2.262737 1.922177 11 6 0 -2.759510 -0.761024 -0.567414 12 6 0 -1.798387 2.050196 0.021575 13 1 0 -3.570451 -0.050956 -0.656774 14 1 0 -3.052252 -1.770795 -0.820655 15 1 0 -1.449781 3.035743 0.291978 16 1 0 -2.803109 2.054493 -0.376608 17 16 0 1.657855 0.023845 -0.065029 18 8 0 1.662560 1.191855 -0.934752 19 8 0 1.021499 -1.429913 -0.845848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472895 0.000000 3 C 2.475798 1.589249 0.000000 4 C 2.825469 2.509378 1.485360 0.000000 5 C 2.415160 2.561999 2.551420 1.641379 0.000000 6 C 1.343173 2.362824 2.863552 2.463601 1.538375 7 H 1.083820 2.225631 3.345187 3.850005 3.452813 8 H 2.137573 1.104645 2.224987 3.462687 3.666295 9 H 3.377924 3.669636 3.519595 2.300158 1.107977 10 H 2.159960 3.396706 3.891271 3.326168 2.278400 11 C 4.063118 3.800295 2.508099 1.332892 2.641400 12 C 3.618500 2.604857 1.335875 2.501665 3.836305 13 H 4.747858 4.323301 2.813532 2.131037 3.644625 14 H 4.695125 4.628431 3.501122 2.129258 2.903948 15 H 4.000871 2.889694 2.133277 3.497385 4.668788 16 H 4.508977 3.601232 2.131506 2.797967 4.347794 17 S 2.108172 1.650000 2.887659 3.218587 2.411830 18 O 3.167190 2.023082 2.958769 3.654469 3.357594 19 O 2.913591 2.813816 3.320471 2.816378 1.450000 6 7 8 9 10 6 C 0.000000 7 H 2.158319 0.000000 8 H 3.308581 2.424608 0.000000 9 H 2.229084 4.344814 4.773636 0.000000 10 H 1.079916 2.599423 4.266138 2.527726 0.000000 11 C 3.545483 5.037315 4.676017 2.822645 4.204022 12 C 4.153475 4.307430 2.753043 4.729786 5.149859 13 H 4.437089 5.654267 5.028799 3.901715 5.132846 14 H 3.899310 5.671301 5.587713 2.651729 4.341576 15 H 4.802137 4.487936 2.601320 5.642255 5.806318 16 H 4.842782 5.241256 3.832397 5.075007 5.780153 17 S 2.468316 2.809596 2.319844 3.341624 3.329281 18 O 3.728449 3.813673 2.247993 4.295652 4.692114 19 O 2.341822 3.838157 3.799604 1.902934 2.984927 11 12 13 14 15 11 C 0.000000 12 C 3.028799 0.000000 13 H 1.081576 2.831114 0.000000 14 H 1.081419 4.108710 1.803672 0.000000 15 H 4.107236 1.079790 3.863299 5.187357 0.000000 16 H 2.822312 1.080756 2.258367 3.859026 1.800376 17 S 4.514590 4.007394 5.262218 5.096745 4.342394 18 O 4.848029 3.691811 5.385746 5.569539 3.819877 19 O 3.849801 4.562383 4.798258 4.088066 5.229145 16 17 18 19 16 H 0.000000 17 S 4.911295 0.000000 18 O 4.582344 1.456258 0.000000 19 O 5.195084 1.768627 2.700469 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619661 -0.081669 1.613839 2 6 0 0.380029 0.935386 0.575766 3 6 0 -1.156424 0.869439 0.174919 4 6 0 -1.511257 -0.526668 -0.187393 5 6 0 -0.147066 -1.438358 -0.231296 6 6 0 0.337828 -1.336080 1.225075 7 1 0 1.106412 0.190406 2.543203 8 1 0 0.633562 1.946916 0.940140 9 1 0 -0.349422 -2.475976 -0.562980 10 1 0 0.551231 -2.233639 1.786380 11 6 0 -2.729286 -0.959044 -0.513059 12 6 0 -1.983843 1.914550 0.087270 13 1 0 -3.601819 -0.320749 -0.545814 14 1 0 -2.947005 -1.985938 -0.772968 15 1 0 -1.707563 2.921878 0.360961 16 1 0 -3.004676 1.838316 -0.259317 17 16 0 1.624489 0.198207 -0.218203 18 8 0 1.483253 1.376994 -1.061531 19 8 0 1.075447 -1.291728 -0.997105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5858312 1.0824469 0.8781013 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 353.7175983420 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) = 0.119236946892 A.U. after 20 cycles NFock= 19 Conv=0.47D-08 -V/T= 1.0035 ********************************************************************** 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 -- -1.23822 -1.10589 -1.05080 -1.02402 -0.96428 Alpha occ. eigenvalues -- -0.89985 -0.86120 -0.79390 -0.77950 -0.70876 Alpha occ. eigenvalues -- -0.65166 -0.63925 -0.61760 -0.58340 -0.56297 Alpha occ. eigenvalues -- -0.55707 -0.53236 -0.51975 -0.50347 -0.50119 Alpha occ. eigenvalues -- -0.47969 -0.47216 -0.44053 -0.42857 -0.40384 Alpha occ. eigenvalues -- -0.38806 -0.36993 -0.35434 -0.31858 Alpha virt. eigenvalues -- -0.01914 -0.00163 0.01231 0.02524 0.05400 Alpha virt. eigenvalues -- 0.06038 0.08305 0.09936 0.11041 0.11904 Alpha virt. eigenvalues -- 0.12468 0.14036 0.16857 0.18431 0.19281 Alpha virt. eigenvalues -- 0.19658 0.19754 0.20210 0.20307 0.20886 Alpha virt. eigenvalues -- 0.21795 0.21809 0.22210 0.22369 0.23332 Alpha virt. eigenvalues -- 0.23655 0.25550 0.27193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.213088 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.390494 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.866363 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.009150 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.910267 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.217722 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.831940 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.790164 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845527 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.831344 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.335183 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.370081 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833080 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839072 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832156 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834567 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.756463 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.760045 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 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.533294 Mulliken charges: 1 1 C -0.213088 2 C -0.390494 3 C 0.133637 4 C -0.009150 5 C 0.089733 6 C -0.217722 7 H 0.168060 8 H 0.209836 9 H 0.154473 10 H 0.168656 11 C -0.335183 12 C -0.370081 13 H 0.166920 14 H 0.160928 15 H 0.167844 16 H 0.165433 17 S 1.243537 18 O -0.760045 19 O -0.533294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045028 2 C -0.180657 3 C 0.133637 4 C -0.009150 5 C 0.244206 6 C -0.049066 11 C -0.007336 12 C -0.036804 17 S 1.243537 18 O -0.760045 19 O -0.533294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0228 Y= -1.8230 Z= 4.4942 Tot= 4.9565 N-N= 3.537175983420D+02 E-N=-6.352230493916D+02 KE=-3.447197775593D+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 -0.019325100 -0.027866569 0.068457778 2 6 -0.146338145 0.041771497 0.096726552 3 6 0.034589481 -0.009481552 -0.008135822 4 6 0.050601496 -0.008674105 -0.022464330 5 6 -0.042543947 -0.034603387 0.015376871 6 6 -0.005305649 -0.014451946 0.003881967 7 1 -0.004969169 0.000270372 0.005836873 8 1 -0.002293633 0.013223178 -0.004794644 9 1 -0.014845285 -0.001406734 0.002571127 10 1 -0.004894485 -0.000574634 0.000211387 11 6 0.011721039 -0.007451535 0.003117281 12 6 0.009337431 -0.004678583 0.006362120 13 1 -0.000024931 0.000000867 0.003130613 14 1 0.000475495 0.000307586 -0.001538959 15 1 0.001530445 0.000306298 -0.001649593 16 1 -0.000129271 -0.000676012 0.001269032 17 16 0.102006251 -0.007757910 -0.102261840 18 8 0.062661553 0.015181688 -0.079671204 19 8 -0.032253576 0.046561483 0.013574789 ------------------------------------------------------------------- Cartesian Forces: Max 0.146338145 RMS 0.037939964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.171062278 RMS 0.029985666 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00693 0.01039 0.01189 0.01439 0.01841 Eigenvalues --- 0.01989 0.02552 0.02937 0.02937 0.02976 Eigenvalues --- 0.02976 0.04106 0.04967 0.06400 0.07146 Eigenvalues --- 0.07980 0.08783 0.09356 0.11182 0.13229 Eigenvalues --- 0.15325 0.15774 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16117 0.17461 0.19752 0.22089 Eigenvalues --- 0.24583 0.24850 0.24910 0.26190 0.27508 Eigenvalues --- 0.31441 0.32815 0.33174 0.33463 0.35537 Eigenvalues --- 0.35805 0.35823 0.35903 0.36005 0.36007 Eigenvalues --- 0.36020 0.40713 0.50779 0.58139 0.58828 Eigenvalues --- 0.93199 RFO step: Lambda=-2.07900815D-01 EMin= 6.93396636D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.06345491 RMS(Int)= 0.00281631 Iteration 2 RMS(Cart)= 0.00234881 RMS(Int)= 0.00066540 Iteration 3 RMS(Cart)= 0.00000854 RMS(Int)= 0.00066538 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78337 0.07302 0.00000 0.06894 0.06857 2.85194 R2 2.53823 0.02515 0.00000 0.01542 0.01420 2.55243 R3 2.04812 0.00306 0.00000 0.00277 0.00277 2.05089 R4 3.00325 -0.04010 0.00000 -0.04493 -0.04488 2.95836 R5 2.08748 0.00967 0.00000 0.00914 0.00914 2.09661 R6 3.11805 0.17106 0.00000 0.13693 0.13708 3.25513 R7 2.80692 -0.00798 0.00000 -0.00568 -0.00546 2.80147 R8 2.52444 -0.01071 0.00000 -0.00692 -0.00692 2.51751 R9 3.10176 -0.06616 0.00000 -0.07935 -0.07925 3.02251 R10 2.51880 -0.01082 0.00000 -0.00693 -0.00693 2.51187 R11 2.90711 0.01865 0.00000 0.01475 0.01414 2.92124 R12 2.09377 0.00423 0.00000 0.00402 0.00402 2.09780 R13 2.74010 0.00197 0.00000 0.00141 0.00174 2.74184 R14 2.04074 0.00011 0.00000 0.00010 0.00010 2.04085 R15 2.04388 -0.00024 0.00000 -0.00022 -0.00022 2.04367 R16 2.04359 -0.00006 0.00000 -0.00005 -0.00005 2.04354 R17 2.04051 0.00036 0.00000 0.00032 0.00032 2.04083 R18 2.04233 -0.00035 0.00000 -0.00031 -0.00031 2.04202 R19 2.75193 0.05996 0.00000 0.02683 0.02683 2.77876 R20 3.34222 0.00177 0.00000 0.00297 0.00402 3.34624 A1 1.98969 -0.01251 0.00000 -0.00798 -0.00832 1.98137 A2 2.09910 0.00739 0.00000 0.00629 0.00653 2.10563 A3 2.18568 0.00525 0.00000 0.00207 0.00214 2.18782 A4 1.88221 -0.02854 0.00000 -0.03298 -0.03188 1.85032 A5 1.94173 0.00865 0.00000 0.01300 0.01205 1.95378 A6 1.47859 0.04845 0.00000 0.07143 0.07178 1.55037 A7 1.92100 0.00630 0.00000 0.00128 0.00119 1.92219 A8 2.20093 -0.02229 0.00000 -0.03170 -0.03296 2.16797 A9 1.97658 -0.00256 0.00000 -0.00237 -0.00297 1.97361 A10 1.90866 0.02020 0.00000 0.02062 0.02017 1.92883 A11 2.19308 -0.02020 0.00000 -0.02137 -0.02116 2.17192 A12 2.17897 -0.00003 0.00000 0.00091 0.00114 2.18010 A13 1.90715 0.01161 0.00000 0.01242 0.01192 1.91907 A14 2.19296 0.00528 0.00000 0.00656 0.00675 2.19971 A15 2.18070 -0.01648 0.00000 -0.01813 -0.01790 2.16280 A16 1.77187 -0.00504 0.00000 -0.00221 -0.00146 1.77041 A17 1.95669 0.00047 0.00000 -0.00230 -0.00219 1.95450 A18 2.28987 -0.02800 0.00000 -0.04719 -0.04749 2.24238 A19 1.98584 -0.00193 0.00000 -0.00110 -0.00193 1.98392 A20 1.80033 0.02354 0.00000 0.03113 0.03081 1.83114 A21 1.66150 0.01309 0.00000 0.02503 0.02506 1.68656 A22 1.98475 0.00609 0.00000 0.00598 0.00538 1.99014 A23 2.19482 -0.00201 0.00000 -0.00105 -0.00078 2.19405 A24 2.09335 -0.00320 0.00000 -0.00358 -0.00335 2.08999 A25 2.15695 -0.00117 0.00000 -0.00163 -0.00163 2.15533 A26 2.15404 0.00053 0.00000 0.00074 0.00074 2.15478 A27 1.97219 0.00064 0.00000 0.00089 0.00089 1.97308 A28 2.15884 -0.00061 0.00000 -0.00085 -0.00085 2.15799 A29 2.15424 -0.00023 0.00000 -0.00032 -0.00032 2.15392 A30 1.97009 0.00085 0.00000 0.00118 0.00118 1.97126 A31 1.41402 0.12969 0.00000 0.18291 0.18373 1.59775 A32 1.93281 -0.06875 0.00000 -0.06845 -0.06859 1.86422 A33 1.97879 -0.01865 0.00000 -0.01623 -0.01306 1.96572 A34 1.68537 0.06567 0.00000 0.07189 0.07263 1.75800 D1 1.04129 -0.00518 0.00000 -0.00404 -0.00406 1.03723 D2 -3.13369 -0.01056 0.00000 -0.01584 -0.01589 3.13361 D3 -1.16293 0.00581 0.00000 0.00982 0.01153 -1.15140 D4 -2.23446 -0.00382 0.00000 -0.00104 -0.00129 -2.23575 D5 -0.12625 -0.00921 0.00000 -0.01283 -0.01312 -0.13937 D6 1.84451 0.00716 0.00000 0.01282 0.01430 1.85881 D7 0.02062 -0.00970 0.00000 -0.01374 -0.01329 0.00734 D8 3.00758 -0.00335 0.00000 -0.00380 -0.00381 3.00377 D9 -2.97907 -0.01122 0.00000 -0.01723 -0.01654 -2.99561 D10 0.00789 -0.00486 0.00000 -0.00730 -0.00707 0.00082 D11 -0.92596 -0.00944 0.00000 -0.01118 -0.01156 -0.93753 D12 2.28842 -0.00921 0.00000 -0.01385 -0.01406 2.27437 D13 -3.04710 -0.00593 0.00000 -0.00720 -0.00727 -3.05437 D14 0.16728 -0.00571 0.00000 -0.00987 -0.00977 0.15752 D15 0.76013 0.02259 0.00000 0.04353 0.04346 0.80359 D16 -2.30867 0.02281 0.00000 0.04086 0.04097 -2.26771 D17 -2.96645 -0.01489 0.00000 -0.01571 -0.01684 -2.98329 D18 1.36729 -0.04099 0.00000 -0.06273 -0.06087 1.30641 D19 1.42716 -0.01187 0.00000 -0.02276 -0.02360 1.40355 D20 -0.52229 -0.03797 0.00000 -0.06977 -0.06763 -0.58993 D21 -1.03115 0.01494 0.00000 0.02863 0.02754 -1.00361 D22 -2.98060 -0.01116 0.00000 -0.01838 -0.01649 -2.99709 D23 -0.12965 0.01021 0.00000 0.01635 0.01665 -0.11300 D24 3.08320 0.00490 0.00000 0.00444 0.00462 3.08782 D25 2.93987 0.00895 0.00000 0.01784 0.01802 2.95789 D26 -0.13046 0.00364 0.00000 0.00593 0.00600 -0.12447 D27 -0.08957 0.00197 0.00000 0.00569 0.00557 -0.08400 D28 3.05996 0.00128 0.00000 0.00420 0.00408 3.06404 D29 3.13573 0.00163 0.00000 0.00206 0.00217 3.13790 D30 0.00208 0.00094 0.00000 0.00057 0.00068 0.00276 D31 1.08163 0.00124 0.00000 -0.00490 -0.00449 1.07714 D32 -3.07570 -0.00386 0.00000 -0.00868 -0.00872 -3.08442 D33 -0.99786 -0.00852 0.00000 -0.01547 -0.01510 -1.01296 D34 -2.13060 0.00759 0.00000 0.00813 0.00843 -2.12217 D35 -0.00475 0.00249 0.00000 0.00435 0.00421 -0.00054 D36 2.07309 -0.00217 0.00000 -0.00243 -0.00218 2.07091 D37 -0.00098 0.00116 0.00000 0.00210 0.00202 0.00104 D38 3.13973 0.00231 0.00000 0.00456 0.00449 -3.13897 D39 -3.06049 -0.00625 0.00000 -0.01303 -0.01296 -3.07345 D40 0.08022 -0.00510 0.00000 -0.01056 -0.01049 0.06973 D41 -1.06783 0.00653 0.00000 0.00971 0.00953 -1.05830 D42 2.21850 0.00053 0.00000 0.00023 0.00048 2.21899 D43 3.10987 0.01012 0.00000 0.01442 0.01403 3.12389 D44 0.11302 0.00411 0.00000 0.00494 0.00498 0.11799 D45 1.33301 -0.01594 0.00000 -0.02933 -0.02979 1.30322 D46 -1.66384 -0.02194 0.00000 -0.03881 -0.03884 -1.70268 D47 1.16220 -0.00241 0.00000 -0.00714 -0.00813 1.15407 D48 -0.90599 -0.00042 0.00000 -0.00377 -0.00442 -0.91041 D49 -2.92910 -0.00742 0.00000 -0.01690 -0.01802 -2.94712 D50 -0.30798 0.02288 0.00000 0.03561 0.03534 -0.27264 D51 -1.86059 -0.09021 0.00000 -0.13974 -0.13994 -2.00053 Item Value Threshold Converged? Maximum Force 0.171062 0.000450 NO RMS Force 0.029986 0.000300 NO Maximum Displacement 0.371404 0.001800 NO RMS Displacement 0.063148 0.001200 NO Predicted change in Energy=-9.249880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502771 -0.129834 1.759363 2 6 0 0.430544 0.906191 0.664343 3 6 0 -1.060713 0.928453 0.188480 4 6 0 -1.508379 -0.435516 -0.181529 5 6 0 -0.271398 -1.448246 -0.131864 6 6 0 0.133033 -1.365320 1.357844 7 1 0 0.940668 0.112680 2.722317 8 1 0 0.731601 1.911558 1.024268 9 1 0 -0.557055 -2.469573 -0.459929 10 1 0 0.223342 -2.270599 1.939780 11 6 0 -2.732365 -0.778157 -0.570487 12 6 0 -1.792367 2.033651 0.054295 13 1 0 -3.549004 -0.074797 -0.659625 14 1 0 -3.014542 -1.789544 -0.829105 15 1 0 -1.446519 3.017782 0.333924 16 1 0 -2.797941 2.037146 -0.341286 17 16 0 1.696888 0.075667 -0.156479 18 8 0 1.835238 1.167841 -1.131291 19 8 0 0.980105 -1.381300 -0.862908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509183 0.000000 3 C 2.456039 1.565499 0.000000 4 C 2.811624 2.505015 1.482472 0.000000 5 C 2.431931 2.582642 2.524745 1.599441 0.000000 6 C 1.350686 2.393579 2.837928 2.434838 1.545856 7 H 1.085286 2.263878 3.330366 3.838056 3.471591 8 H 2.181744 1.109479 2.208490 3.461245 3.692009 9 H 3.394536 3.692577 3.495810 2.262722 1.110106 10 H 2.166450 3.429529 3.866495 3.296413 2.283142 11 C 4.039138 3.790228 2.506586 1.329223 2.588005 12 C 3.585469 2.566059 1.332211 2.496607 3.804157 13 H 4.719260 4.307207 2.813785 2.126698 3.592714 14 H 4.671862 4.622336 3.498633 2.126328 2.850871 15 H 3.967252 2.844531 2.129623 3.492103 4.641473 16 H 4.472496 3.565594 2.127866 2.793304 4.309899 17 S 2.266848 1.722540 2.906992 3.245870 2.489391 18 O 3.437340 2.294760 3.191493 3.827868 3.504380 19 O 2.944542 2.804840 3.256580 2.747970 1.450920 6 7 8 9 10 6 C 0.000000 7 H 2.167613 0.000000 8 H 3.347758 2.482547 0.000000 9 H 2.236044 4.363244 4.801852 0.000000 10 H 1.079970 2.609011 4.311255 2.531247 0.000000 11 C 3.503388 5.012716 4.666570 2.757732 4.155121 12 C 4.118181 4.275273 2.706690 4.697813 5.113190 13 H 4.392382 5.624041 5.010457 3.837524 5.080260 14 H 3.856156 5.645772 5.582717 2.576426 4.287427 15 H 4.770218 4.454515 2.538605 5.615373 5.773576 16 H 4.801502 5.202541 3.786579 5.034497 5.734813 17 S 2.610606 2.976694 2.386721 3.413296 3.474278 18 O 3.938299 4.094376 2.533291 4.405063 4.883907 19 O 2.376873 3.884246 3.803433 1.926030 3.036215 11 12 13 14 15 11 C 0.000000 12 C 3.029887 0.000000 13 H 1.081462 2.835667 0.000000 14 H 1.081392 4.109857 1.804087 0.000000 15 H 4.108590 1.079961 3.869319 5.188614 0.000000 16 H 2.825379 1.080590 2.264010 3.863734 1.801082 17 S 4.529757 4.006623 5.272113 5.111654 4.333306 18 O 4.996439 3.913407 5.545870 5.688392 4.042160 19 O 3.772496 4.493301 4.718167 4.015596 5.164575 16 17 18 19 16 H 0.000000 17 S 4.907651 0.000000 18 O 4.779764 1.470456 0.000000 19 O 5.121669 1.770755 2.702111 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466854 -0.198336 1.706971 2 6 0 0.382565 0.896641 0.671813 3 6 0 -1.105924 0.919412 0.187389 4 6 0 -1.526580 -0.429111 -0.262342 5 6 0 -0.271805 -1.420952 -0.261247 6 6 0 0.121980 -1.415437 1.233601 7 1 0 0.894420 -0.003069 2.685186 8 1 0 0.663187 1.885169 1.090153 9 1 0 -0.536935 -2.426945 -0.648572 10 1 0 0.225107 -2.350500 1.764032 11 6 0 -2.741775 -0.770789 -0.678742 12 6 0 -1.856623 2.017302 0.110731 13 1 0 -3.570448 -0.078087 -0.733756 14 1 0 -3.004028 -1.770733 -0.996146 15 1 0 -1.530345 2.989976 0.448023 16 1 0 -2.859668 2.025394 -0.291152 17 16 0 1.668702 0.136541 -0.185651 18 8 0 1.793204 1.284487 -1.096123 19 8 0 0.982711 -1.290518 -0.978426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5448362 1.0420901 0.8694547 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1827302103 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\WLT_exercise 3_other DA_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999014 -0.015222 0.021961 0.035459 Ang= -5.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400792883767E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010550020 -0.018453076 0.023125071 2 6 -0.081154814 0.008840892 0.067478200 3 6 0.032198808 -0.007134577 -0.009849520 4 6 0.045341153 -0.005269840 -0.020637269 5 6 -0.025802353 -0.029215401 0.018770306 6 6 0.005204669 0.002872628 -0.001924544 7 1 -0.005675777 0.001171170 0.000701124 8 1 -0.000088117 0.004405988 -0.005991413 9 1 -0.009961584 -0.001028503 0.002360558 10 1 -0.004979345 0.000500424 -0.000180595 11 6 0.003561653 -0.006140820 0.001372399 12 6 0.004113036 0.000523676 0.004572552 13 1 -0.000591691 -0.000056520 0.002655883 14 1 0.000228379 0.000172291 -0.001617658 15 1 0.000967774 0.000553609 -0.001534474 16 1 -0.000530926 -0.000297469 0.001193623 17 16 0.050015754 0.013598733 -0.072717325 18 8 0.027914853 -0.009046142 -0.026221161 19 8 -0.030211450 0.044002939 0.018444243 ------------------------------------------------------------------- Cartesian Forces: Max 0.081154814 RMS 0.023263299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081277890 RMS 0.015678443 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.92D-02 DEPred=-9.25D-02 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.0454D-01 1.0847D+00 Trust test= 8.56D-01 RLast= 3.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.539 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.79378. Iteration 1 RMS(Cart)= 0.09412169 RMS(Int)= 0.01489524 Iteration 2 RMS(Cart)= 0.02588099 RMS(Int)= 0.00316656 Iteration 3 RMS(Cart)= 0.00102796 RMS(Int)= 0.00297645 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00297645 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00297645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85194 0.02748 0.12301 0.00000 0.12111 2.97305 R2 2.55243 0.00448 0.02546 0.00000 0.01998 2.57241 R3 2.05089 -0.00141 0.00497 0.00000 0.00497 2.05586 R4 2.95836 -0.03223 -0.08051 0.00000 -0.08052 2.87785 R5 2.09661 0.00202 0.01639 0.00000 0.01639 2.11300 R6 3.25513 0.08128 0.24589 0.00000 0.24559 3.50072 R7 2.80147 -0.00533 -0.00979 0.00000 -0.00837 2.79310 R8 2.51751 -0.00228 -0.01242 0.00000 -0.01242 2.50510 R9 3.02251 -0.04877 -0.14216 0.00000 -0.14112 2.88139 R10 2.51187 -0.00210 -0.01244 0.00000 -0.01244 2.49943 R11 2.92124 0.00269 0.02536 0.00000 0.02287 2.94411 R12 2.09780 0.00281 0.00722 0.00000 0.00722 2.10501 R13 2.74184 -0.01123 0.00312 0.00000 0.00535 2.74719 R14 2.04085 -0.00093 0.00018 0.00000 0.00018 2.04103 R15 2.04367 0.00019 -0.00039 0.00000 -0.00039 2.04328 R16 2.04354 0.00017 -0.00009 0.00000 -0.00009 2.04345 R17 2.04083 0.00042 0.00058 0.00000 0.00058 2.04141 R18 2.04202 0.00006 -0.00056 0.00000 -0.00056 2.04145 R19 2.77876 0.01329 0.04813 0.00000 0.04813 2.82689 R20 3.34624 -0.00623 0.00721 0.00000 0.01170 3.35794 A1 1.98137 -0.00352 -0.01492 0.00000 -0.01706 1.96431 A2 2.10563 0.00102 0.01171 0.00000 0.01313 2.11876 A3 2.18782 0.00265 0.00383 0.00000 0.00437 2.19219 A4 1.85032 -0.01160 -0.05719 0.00000 -0.05113 1.79919 A5 1.95378 0.00490 0.02161 0.00000 0.01665 1.97043 A6 1.55037 0.02727 0.12876 0.00000 0.12962 1.67999 A7 1.92219 0.00442 0.00214 0.00000 0.00160 1.92379 A8 2.16797 -0.01665 -0.05913 0.00000 -0.06538 2.10259 A9 1.97361 -0.00273 -0.00532 0.00000 -0.00832 1.96529 A10 1.92883 0.01082 0.03618 0.00000 0.03325 1.96209 A11 2.17192 -0.01251 -0.03795 0.00000 -0.03652 2.13540 A12 2.18010 0.00178 0.00204 0.00000 0.00348 2.18358 A13 1.91907 0.00669 0.02138 0.00000 0.01917 1.93824 A14 2.19971 0.00398 0.01211 0.00000 0.01300 2.21271 A15 2.16280 -0.01037 -0.03211 0.00000 -0.03117 2.13162 A16 1.77041 0.00226 -0.00261 0.00000 0.00106 1.77147 A17 1.95450 0.00049 -0.00393 0.00000 -0.00317 1.95133 A18 2.24238 -0.02606 -0.08519 0.00000 -0.08698 2.15540 A19 1.98392 -0.00007 -0.00346 0.00000 -0.00749 1.97642 A20 1.83114 0.01221 0.05526 0.00000 0.05405 1.88519 A21 1.68656 0.01228 0.04495 0.00000 0.04503 1.73160 A22 1.99014 0.00262 0.00966 0.00000 0.00708 1.99722 A23 2.19405 -0.00029 -0.00139 0.00000 -0.00024 2.19380 A24 2.08999 -0.00172 -0.00601 0.00000 -0.00507 2.08492 A25 2.15533 -0.00063 -0.00292 0.00000 -0.00292 2.15240 A26 2.15478 0.00047 0.00132 0.00000 0.00132 2.15609 A27 1.97308 0.00016 0.00160 0.00000 0.00159 1.97468 A28 2.15799 -0.00016 -0.00152 0.00000 -0.00153 2.15646 A29 2.15392 -0.00005 -0.00057 0.00000 -0.00057 2.15335 A30 1.97126 0.00021 0.00211 0.00000 0.00211 1.97337 A31 1.59775 0.06019 0.32957 0.00000 0.33260 1.93036 A32 1.86422 -0.04055 -0.12304 0.00000 -0.12241 1.74181 A33 1.96572 -0.00247 -0.02344 0.00000 -0.01206 1.95366 A34 1.75800 0.04248 0.13028 0.00000 0.13266 1.89066 D1 1.03723 -0.00572 -0.00728 0.00000 -0.00717 1.03006 D2 3.13361 -0.00490 -0.02850 0.00000 -0.02815 3.10546 D3 -1.15140 0.00473 0.02068 0.00000 0.02926 -1.12214 D4 -2.23575 -0.00431 -0.00231 0.00000 -0.00352 -2.23927 D5 -0.13937 -0.00348 -0.02353 0.00000 -0.02450 -0.16387 D6 1.85881 0.00614 0.02565 0.00000 0.03291 1.89171 D7 0.00734 -0.00649 -0.02383 0.00000 -0.02151 -0.01417 D8 3.00377 -0.00170 -0.00683 0.00000 -0.00690 2.99687 D9 -2.99561 -0.00781 -0.02968 0.00000 -0.02601 -3.02162 D10 0.00082 -0.00302 -0.01268 0.00000 -0.01140 -0.01058 D11 -0.93753 -0.00207 -0.02074 0.00000 -0.02240 -0.95992 D12 2.27437 -0.00354 -0.02522 0.00000 -0.02615 2.24822 D13 -3.05437 -0.00344 -0.01304 0.00000 -0.01309 -3.06747 D14 0.15752 -0.00490 -0.01752 0.00000 -0.01684 0.14067 D15 0.80359 0.01736 0.07796 0.00000 0.07711 0.88070 D16 -2.26771 0.01589 0.07348 0.00000 0.07337 -2.19434 D17 -2.98329 -0.00990 -0.03021 0.00000 -0.03466 -3.01795 D18 1.30641 -0.02125 -0.10919 0.00000 -0.10118 1.20524 D19 1.40355 -0.01158 -0.04234 0.00000 -0.04411 1.35945 D20 -0.58993 -0.02293 -0.12132 0.00000 -0.11062 -0.70055 D21 -1.00361 0.00747 0.04940 0.00000 0.04532 -0.95829 D22 -2.99709 -0.00389 -0.02958 0.00000 -0.02120 -3.01829 D23 -0.11300 0.00685 0.02987 0.00000 0.03091 -0.08209 D24 3.08782 0.00161 0.00830 0.00000 0.00889 3.09671 D25 2.95789 0.00763 0.03233 0.00000 0.03288 2.99077 D26 -0.12447 0.00239 0.01076 0.00000 0.01085 -0.11361 D27 -0.08400 0.00251 0.00999 0.00000 0.00949 -0.07451 D28 3.06404 0.00209 0.00732 0.00000 0.00682 3.07086 D29 3.13790 0.00061 0.00390 0.00000 0.00440 -3.14088 D30 0.00276 0.00019 0.00123 0.00000 0.00173 0.00449 D31 1.07714 -0.00430 -0.00805 0.00000 -0.00603 1.07112 D32 -3.08442 -0.00279 -0.01563 0.00000 -0.01577 -3.10018 D33 -1.01296 -0.00642 -0.02708 0.00000 -0.02542 -1.03839 D34 -2.12217 0.00138 0.01513 0.00000 0.01650 -2.10567 D35 -0.00054 0.00288 0.00754 0.00000 0.00676 0.00622 D36 2.07091 -0.00074 -0.00391 0.00000 -0.00290 2.06801 D37 0.00104 0.00099 0.00363 0.00000 0.00324 0.00428 D38 -3.13897 0.00190 0.00806 0.00000 0.00767 -3.13130 D39 -3.07345 -0.00557 -0.02324 0.00000 -0.02285 -3.09630 D40 0.06973 -0.00467 -0.01881 0.00000 -0.01843 0.05130 D41 -1.05830 0.00824 0.01709 0.00000 0.01627 -1.04203 D42 2.21899 0.00366 0.00086 0.00000 0.00230 2.22128 D43 3.12389 0.00627 0.02516 0.00000 0.02304 -3.13625 D44 0.11799 0.00169 0.00893 0.00000 0.00907 0.12706 D45 1.30322 -0.01428 -0.05343 0.00000 -0.05584 1.24738 D46 -1.70268 -0.01886 -0.06966 0.00000 -0.06982 -1.77249 D47 1.15407 0.00187 -0.01458 0.00000 -0.01945 1.13462 D48 -0.91041 0.00480 -0.00793 0.00000 -0.01114 -0.92155 D49 -2.94712 -0.00272 -0.03232 0.00000 -0.03803 -2.98515 D50 -0.27264 0.00808 0.06340 0.00000 0.06278 -0.20986 D51 -2.00053 -0.04090 -0.25102 0.00000 -0.25193 -2.25246 Item Value Threshold Converged? Maximum Force 0.081278 0.000450 NO RMS Force 0.015678 0.000300 NO Maximum Displacement 0.647686 0.001800 NO RMS Displacement 0.110674 0.001200 NO Predicted change in Energy=-1.761504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434413 -0.134026 1.837316 2 6 0 0.406028 0.945254 0.692970 3 6 0 -1.041751 0.910318 0.221890 4 6 0 -1.473304 -0.446914 -0.173460 5 6 0 -0.310507 -1.431262 -0.111254 6 6 0 0.068174 -1.369554 1.398721 7 1 0 0.832727 0.095706 2.823281 8 1 0 0.670255 1.969795 1.054581 9 1 0 -0.611988 -2.449518 -0.447551 10 1 0 0.133234 -2.285198 1.967849 11 6 0 -2.679696 -0.807856 -0.578085 12 6 0 -1.779036 2.006658 0.113403 13 1 0 -3.507147 -0.117718 -0.668357 14 1 0 -2.941012 -1.822124 -0.846938 15 1 0 -1.437578 2.987657 0.410101 16 1 0 -2.785776 2.009493 -0.278380 17 16 0 1.746860 0.185146 -0.334729 18 8 0 2.110320 1.083855 -1.474031 19 8 0 0.909690 -1.281633 -0.887218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573270 0.000000 3 C 2.424729 1.522892 0.000000 4 C 2.789355 2.494137 1.478045 0.000000 5 C 2.456552 2.609220 2.475621 1.524765 0.000000 6 C 1.361258 2.443474 2.795474 2.387293 1.557957 7 H 1.087915 2.332816 3.308247 3.820036 3.500016 8 H 2.257069 1.118151 2.178722 3.455924 3.726695 9 H 3.417173 3.723120 3.452729 2.197138 1.113926 10 H 2.176072 3.483613 3.826263 3.247377 2.291022 11 C 3.998234 3.769704 2.504984 1.322642 2.493917 12 C 3.528988 2.497394 1.325640 2.489132 3.745176 13 H 4.670606 4.277390 2.815595 2.118918 3.500610 14 H 4.631240 4.607860 3.495114 2.121071 2.759268 15 H 3.909756 2.765919 2.123073 3.483977 4.590092 16 H 4.409133 3.501962 2.121339 2.787028 4.241896 17 S 2.557766 1.852501 2.934629 3.285569 2.625924 18 O 3.906011 2.760384 3.583548 4.108175 3.747450 19 O 2.994323 2.776634 3.137338 2.623904 1.453751 6 7 8 9 10 6 C 0.000000 7 H 2.181949 0.000000 8 H 3.410599 2.582035 0.000000 9 H 2.244474 4.389045 4.840545 0.000000 10 H 1.080067 2.624836 4.384908 2.533084 0.000000 11 C 3.431333 4.972206 4.647915 2.643389 4.071473 12 C 4.057466 4.220957 2.624157 4.640493 5.051314 13 H 4.315417 5.574190 4.977641 3.723975 4.989983 14 H 3.781931 5.602650 5.570967 2.444890 4.193859 15 H 4.714864 4.397852 2.427830 5.565971 5.718132 16 H 4.730291 5.135801 3.704390 4.963542 5.657786 17 S 2.870528 3.288870 2.504842 3.538127 3.742761 18 O 4.294448 4.590814 3.041802 4.577046 5.206336 19 O 2.437498 3.958635 3.794693 1.967935 3.124330 11 12 13 14 15 11 C 0.000000 12 C 3.034936 0.000000 13 H 1.081257 2.847893 0.000000 14 H 1.081345 4.114853 1.804827 0.000000 15 H 4.114035 1.080269 3.884525 5.193693 0.000000 16 H 2.835231 1.080291 2.279799 3.876679 1.802345 17 S 4.543090 3.993829 5.273294 5.125196 4.306911 18 O 5.227384 4.301001 5.800762 5.861222 4.445447 19 O 3.633692 4.363868 4.572861 3.888658 5.041779 16 17 18 19 16 H 0.000000 17 S 4.886328 0.000000 18 O 5.124271 1.495925 0.000000 19 O 4.985847 1.776946 2.716872 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138736 -0.353751 1.841395 2 6 0 0.339866 0.835199 0.830889 3 6 0 -1.034590 0.980435 0.191376 4 6 0 -1.516350 -0.284276 -0.402789 5 6 0 -0.450783 -1.371395 -0.315342 6 6 0 -0.263499 -1.499409 1.226010 7 1 0 0.425085 -0.263414 2.887055 8 1 0 0.634647 1.789018 1.334472 9 1 0 -0.785134 -2.318196 -0.797637 10 1 0 -0.342543 -2.470656 1.691818 11 6 0 -2.685847 -0.490721 -0.985059 12 6 0 -1.664820 2.144563 0.121114 13 1 0 -3.439062 0.277362 -1.093841 14 1 0 -2.988746 -1.444132 -1.395626 15 1 0 -1.288794 3.054883 0.564851 16 1 0 -2.610307 2.279008 -0.383868 17 16 0 1.737435 0.065710 -0.110625 18 8 0 2.311392 1.039664 -1.090308 19 8 0 0.866062 -1.254552 -0.920041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5018109 0.9682469 0.8508084 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6631159902 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\WLT_exercise 3_other DA_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997362 -0.021164 0.045099 0.052788 Ang= -8.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.375244420457E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9999 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 0.003164087 -0.008477483 -0.029800111 2 6 -0.014656725 -0.020511697 0.043872260 3 6 0.023940644 -0.004308689 -0.013681319 4 6 0.027625305 0.008569825 -0.017096268 5 6 0.007711775 -0.028347535 0.023337866 6 6 0.017107445 0.021731571 -0.007045764 7 1 -0.006420375 0.002861115 -0.006255913 8 1 0.002794190 -0.007717089 -0.004694374 9 1 -0.001234177 -0.001100084 0.001404426 10 1 -0.005155038 0.002012134 -0.000793521 11 6 -0.012444470 -0.003880671 -0.002420534 12 6 -0.006616817 0.010195903 0.001236811 13 1 -0.001573885 -0.000156099 0.001739953 14 1 -0.000347297 -0.000078207 -0.001772308 15 1 -0.000032726 0.000975355 -0.001268293 16 1 -0.001249740 0.000373482 0.001117327 17 16 0.004664130 0.015046572 -0.034061075 18 8 -0.014540552 -0.022653443 0.025625027 19 8 -0.022735774 0.035465039 0.020555810 ------------------------------------------------------------------- Cartesian Forces: Max 0.043872260 RMS 0.015217921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036658541 RMS 0.008004448 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00718 0.01030 0.01184 0.01385 0.01847 Eigenvalues --- 0.01997 0.02451 0.02937 0.02937 0.02976 Eigenvalues --- 0.02977 0.04829 0.05443 0.06337 0.07222 Eigenvalues --- 0.07320 0.08217 0.09489 0.11553 0.14069 Eigenvalues --- 0.15125 0.15789 0.15930 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18260 0.20451 0.22649 Eigenvalues --- 0.24498 0.24902 0.25057 0.26699 0.27718 Eigenvalues --- 0.31518 0.32779 0.33032 0.33340 0.34822 Eigenvalues --- 0.35633 0.35807 0.35824 0.35904 0.36012 Eigenvalues --- 0.36020 0.39497 0.51436 0.58315 0.59276 Eigenvalues --- 0.93487 RFO step: Lambda=-2.74710281D-02 EMin= 7.17570009D-03 Quartic linear search produced a step of -0.00473. Iteration 1 RMS(Cart)= 0.05931412 RMS(Int)= 0.00273142 Iteration 2 RMS(Cart)= 0.00293092 RMS(Int)= 0.00098218 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00098217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97305 -0.02578 -0.00057 -0.07269 -0.07340 2.89965 R2 2.57241 -0.01704 -0.00009 -0.04095 -0.04155 2.53085 R3 2.05586 -0.00742 -0.00002 -0.01867 -0.01870 2.03716 R4 2.87785 -0.01198 0.00038 -0.04957 -0.04987 2.82797 R5 2.11300 -0.00793 -0.00008 -0.02052 -0.02060 2.09240 R6 3.50072 -0.01024 -0.00116 -0.00455 -0.00643 3.49429 R7 2.79310 -0.00150 0.00004 0.00726 0.00757 2.80067 R8 2.50510 0.01385 0.00006 0.02141 0.02147 2.52656 R9 2.88139 -0.00701 0.00067 -0.02640 -0.02481 2.85657 R10 2.49943 0.01498 0.00006 0.02294 0.02300 2.52243 R11 2.94411 -0.01394 -0.00011 -0.04581 -0.04620 2.89791 R12 2.10501 0.00092 -0.00003 0.00304 0.00301 2.10803 R13 2.74719 -0.02553 -0.00003 -0.05670 -0.05593 2.69126 R14 2.04103 -0.00243 0.00000 -0.00616 -0.00616 2.03488 R15 2.04328 0.00096 0.00000 0.00241 0.00241 2.04569 R16 2.04345 0.00060 0.00000 0.00151 0.00151 2.04496 R17 2.04141 0.00053 0.00000 0.00138 0.00137 2.04279 R18 2.04145 0.00076 0.00000 0.00189 0.00189 2.04334 R19 2.82689 -0.03666 -0.00023 -0.03439 -0.03461 2.79227 R20 3.35794 -0.01975 -0.00006 -0.04724 -0.04685 3.31109 A1 1.96431 0.00782 0.00008 0.02714 0.02589 1.99021 A2 2.11876 -0.00735 -0.00006 -0.02893 -0.02899 2.08977 A3 2.19219 -0.00020 -0.00002 0.00808 0.00815 2.20034 A4 1.79919 0.00851 0.00024 0.05967 0.06040 1.85959 A5 1.97043 0.00238 -0.00008 0.01892 0.01766 1.98809 A6 1.67999 -0.00063 -0.00061 0.02638 0.02879 1.70878 A7 1.92379 0.00073 -0.00001 0.01358 0.01067 1.93446 A8 2.10259 -0.00894 0.00031 -0.08334 -0.08630 2.01628 A9 1.96529 -0.00037 0.00004 -0.01771 -0.01912 1.94616 A10 1.96209 -0.00058 -0.00016 0.00573 0.00272 1.96480 A11 2.13540 -0.00050 0.00017 -0.00550 -0.00427 2.13113 A12 2.18358 0.00131 -0.00002 0.00233 0.00334 2.18692 A13 1.93824 -0.00017 -0.00009 0.01440 0.01279 1.95103 A14 2.21271 -0.00053 -0.00006 -0.00735 -0.00726 2.20545 A15 2.13162 0.00087 0.00015 -0.00532 -0.00502 2.12660 A16 1.77147 0.00873 -0.00001 0.06178 0.05977 1.83124 A17 1.95133 0.00099 0.00001 0.02075 0.01982 1.97114 A18 2.15540 -0.01771 0.00041 -0.15006 -0.14935 2.00605 A19 1.97642 0.00318 0.00004 0.01454 0.01284 1.98927 A20 1.88519 -0.00240 -0.00026 -0.00042 -0.00038 1.88481 A21 1.73160 0.00736 -0.00021 0.05401 0.05348 1.78508 A22 1.99722 0.00023 -0.00003 0.01663 0.01492 2.01214 A23 2.19380 0.00105 0.00000 0.00162 0.00161 2.19541 A24 2.08492 -0.00098 0.00002 -0.01104 -0.01111 2.07381 A25 2.15240 0.00023 0.00001 0.00098 0.00099 2.15339 A26 2.15609 0.00056 -0.00001 0.00300 0.00299 2.15908 A27 1.97468 -0.00079 -0.00001 -0.00402 -0.00403 1.97064 A28 2.15646 0.00064 0.00001 0.00322 0.00322 2.15968 A29 2.15335 0.00028 0.00000 0.00144 0.00145 2.15479 A30 1.97337 -0.00092 -0.00001 -0.00466 -0.00467 1.96870 A31 1.93036 -0.00373 -0.00157 -0.00313 -0.00438 1.92597 A32 1.74181 -0.00604 0.00058 -0.03724 -0.03899 1.70282 A33 1.95366 0.00366 0.00006 -0.01119 -0.01133 1.94233 A34 1.89066 0.01286 -0.00063 0.07629 0.07578 1.96645 D1 1.03006 -0.00522 0.00003 -0.04796 -0.04882 0.98124 D2 3.10546 0.00204 0.00013 0.01414 0.01417 3.11964 D3 -1.12214 0.00210 -0.00014 0.01463 0.01465 -1.10749 D4 -2.23927 -0.00299 0.00002 0.00343 0.00252 -2.23675 D5 -0.16387 0.00427 0.00012 0.06554 0.06552 -0.09835 D6 1.89171 0.00433 -0.00016 0.06603 0.06600 1.95771 D7 -0.01417 -0.00093 0.00010 -0.00795 -0.00734 -0.02151 D8 2.99687 0.00171 0.00003 0.05605 0.05718 3.05405 D9 -3.02162 -0.00269 0.00012 -0.05879 -0.05940 -3.08102 D10 -0.01058 -0.00005 0.00005 0.00521 0.00512 -0.00547 D11 -0.95992 0.00789 0.00011 0.05328 0.05409 -0.90583 D12 2.24822 0.00429 0.00012 0.01279 0.01394 2.26216 D13 -3.06747 -0.00009 0.00006 -0.00939 -0.01015 -3.07762 D14 0.14067 -0.00368 0.00008 -0.04989 -0.05030 0.09037 D15 0.88070 0.00925 -0.00036 0.09229 0.08987 0.97057 D16 -2.19434 0.00566 -0.00035 0.05179 0.04972 -2.14462 D17 -3.01795 -0.00402 0.00016 -0.06471 -0.06505 -3.08299 D18 1.20524 -0.00358 0.00048 -0.03144 -0.03129 1.17395 D19 1.35945 -0.01098 0.00021 -0.12724 -0.12519 1.23426 D20 -0.70055 -0.01055 0.00052 -0.09396 -0.09143 -0.79198 D21 -0.95829 -0.00177 -0.00021 -0.03535 -0.03662 -0.99491 D22 -3.01829 -0.00133 0.00010 -0.00207 -0.00286 -3.02115 D23 -0.08209 0.00214 -0.00015 0.01442 0.01397 -0.06813 D24 3.09671 -0.00313 -0.00004 -0.03839 -0.03852 3.05819 D25 2.99077 0.00577 -0.00016 0.05590 0.05530 3.04607 D26 -0.11361 0.00050 -0.00005 0.00308 0.00281 -0.11080 D27 -0.07451 0.00310 -0.00004 0.04281 0.04254 -0.03197 D28 3.07086 0.00320 -0.00003 0.04426 0.04399 3.11485 D29 -3.14088 -0.00088 -0.00002 -0.00303 -0.00282 3.13949 D30 0.00449 -0.00078 -0.00001 -0.00159 -0.00136 0.00313 D31 1.07112 -0.01165 0.00003 -0.08152 -0.08219 0.98893 D32 -3.10018 -0.00229 0.00007 -0.01809 -0.01746 -3.11764 D33 -1.03839 -0.00499 0.00012 -0.04117 -0.04009 -1.07847 D34 -2.10567 -0.00670 -0.00008 -0.03165 -0.03251 -2.13818 D35 0.00622 0.00265 -0.00003 0.03178 0.03221 0.03843 D36 2.06801 -0.00004 0.00001 0.00870 0.00959 2.07760 D37 0.00428 0.00111 -0.00002 -0.00226 -0.00265 0.00163 D38 -3.13130 0.00155 -0.00004 0.00573 0.00532 -3.12598 D39 -3.09630 -0.00467 0.00011 -0.06084 -0.06036 3.12653 D40 0.05130 -0.00423 0.00009 -0.05285 -0.05239 -0.00109 D41 -1.04203 0.00868 -0.00008 0.07423 0.07543 -0.96660 D42 2.22128 0.00606 -0.00001 0.01369 0.01485 2.23613 D43 -3.13625 0.00061 -0.00011 0.00462 0.00453 -3.13172 D44 0.12706 -0.00200 -0.00004 -0.05592 -0.05606 0.07101 D45 1.24738 -0.00838 0.00026 -0.06673 -0.06639 1.18099 D46 -1.77249 -0.01099 0.00033 -0.12726 -0.12698 -1.89947 D47 1.13462 0.00685 0.00009 0.03741 0.03932 1.17394 D48 -0.92155 0.00956 0.00005 0.05904 0.05838 -0.86317 D49 -2.98515 0.00353 0.00018 0.01840 0.01840 -2.96675 D50 -0.20986 -0.00342 -0.00030 -0.01218 -0.01169 -0.22155 D51 -2.25246 0.00267 0.00119 0.01601 0.01757 -2.23488 Item Value Threshold Converged? Maximum Force 0.036659 0.000450 NO RMS Force 0.008004 0.000300 NO Maximum Displacement 0.372119 0.001800 NO RMS Displacement 0.060611 0.001200 NO Predicted change in Energy=-1.644604D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458467 -0.159212 1.839167 2 6 0 0.394226 0.919828 0.750121 3 6 0 -1.002300 0.900316 0.212678 4 6 0 -1.436346 -0.457020 -0.194409 5 6 0 -0.322201 -1.468644 -0.051811 6 6 0 0.105360 -1.380601 1.418252 7 1 0 0.835627 0.090505 2.817697 8 1 0 0.665339 1.932833 1.105540 9 1 0 -0.621067 -2.493196 -0.376395 10 1 0 0.154120 -2.285576 1.999769 11 6 0 -2.651797 -0.803760 -0.623568 12 6 0 -1.735031 2.012723 0.097685 13 1 0 -3.471008 -0.102998 -0.722097 14 1 0 -2.926405 -1.814038 -0.897369 15 1 0 -1.393403 2.991172 0.405058 16 1 0 -2.736594 2.027458 -0.309557 17 16 0 1.689642 0.225922 -0.372179 18 8 0 1.913403 1.129861 -1.519414 19 8 0 0.823875 -1.217490 -0.859057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534430 0.000000 3 C 2.429384 1.496500 0.000000 4 C 2.795431 2.477668 1.482051 0.000000 5 C 2.428961 2.619382 2.478802 1.511634 0.000000 6 C 1.339271 2.412844 2.807651 2.414650 1.533507 7 H 1.078021 2.271009 3.289360 3.812404 3.464908 8 H 2.226580 1.107251 2.155068 3.437782 3.726224 9 H 3.394347 3.734781 3.465295 2.200866 1.115519 10 H 2.154029 3.448751 3.831567 3.269192 2.259036 11 C 4.019235 3.759791 2.514760 1.334813 2.489175 12 C 3.544220 2.480691 1.337000 2.504827 3.760100 13 H 4.690843 4.260708 2.823997 2.131580 3.497035 14 H 4.656656 4.605957 3.507435 2.134462 2.759736 15 H 3.925686 2.757744 2.135803 3.500176 4.609356 16 H 4.427974 3.485943 2.133296 2.806516 4.256578 17 S 2.560111 1.849098 2.836092 3.204654 2.649849 18 O 3.880543 2.739125 3.399142 3.936325 3.728809 19 O 2.921282 2.709646 2.994767 2.475615 1.424154 6 7 8 9 10 6 C 0.000000 7 H 2.157751 0.000000 8 H 3.374939 2.520844 0.000000 9 H 2.233007 4.358863 4.841561 0.000000 10 H 1.076810 2.603693 4.342346 2.508023 0.000000 11 C 3.479035 4.980375 4.634884 2.653140 4.117141 12 C 4.079900 4.207335 2.604598 4.665723 5.065786 13 H 4.359331 5.578054 4.959257 3.735601 5.031278 14 H 3.839475 5.619776 5.563391 2.459116 4.255044 15 H 4.731306 4.382154 2.418507 5.593341 5.725557 16 H 4.762026 5.127598 3.685729 4.991616 5.682558 17 S 2.880366 3.304994 2.479193 3.568332 3.780421 18 O 4.266301 4.588289 3.015430 4.566900 5.210080 19 O 2.393534 3.902500 3.716088 1.987020 3.124463 11 12 13 14 15 11 C 0.000000 12 C 3.048481 0.000000 13 H 1.082535 2.856910 0.000000 14 H 1.082145 4.129601 1.804153 0.000000 15 H 4.128333 1.080995 3.893688 5.209266 0.000000 16 H 2.849840 1.081291 2.290938 3.890840 1.800995 17 S 4.468951 3.891249 5.182946 5.073968 4.213772 18 O 5.038103 4.087240 5.580998 5.698879 4.254767 19 O 3.508122 4.230559 4.439242 3.797623 4.922108 16 17 18 19 16 H 0.000000 17 S 4.779228 0.000000 18 O 4.887935 1.477608 0.000000 19 O 4.848564 1.752153 2.670805 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190856 -0.543039 1.810300 2 6 0 0.378620 0.708901 0.943198 3 6 0 -0.938068 0.970727 0.281918 4 6 0 -1.473203 -0.223871 -0.413093 5 6 0 -0.506267 -1.384536 -0.358975 6 6 0 -0.247302 -1.613430 1.135077 7 1 0 0.476339 -0.521359 2.849607 8 1 0 0.719824 1.598471 1.507336 9 1 0 -0.879792 -2.287062 -0.897777 10 1 0 -0.370805 -2.604574 1.537442 11 6 0 -2.661319 -0.324407 -1.013093 12 6 0 -1.520493 2.173875 0.309913 13 1 0 -3.377945 0.485893 -1.054829 14 1 0 -3.015257 -1.225152 -1.497267 15 1 0 -1.108018 3.028732 0.827247 16 1 0 -2.458957 2.393493 -0.180234 17 16 0 1.709355 0.055575 -0.162005 18 8 0 2.168102 1.108420 -1.091733 19 8 0 0.747896 -1.151291 -0.992131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4747421 1.0132147 0.8884742 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1252647891 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\WLT_exercise 3_other DA_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999019 -0.040509 -0.013089 0.012198 Ang= -5.08 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) = -0.230429368792E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004958447 0.008672059 -0.011306981 2 6 0.000424248 -0.009864973 0.027791690 3 6 -0.001571189 0.004127754 -0.013498179 4 6 -0.003083359 0.006531655 -0.010202723 5 6 0.001255631 -0.017689966 0.012851447 6 6 0.003650330 -0.003189631 -0.003256019 7 1 -0.002048719 0.002185844 0.000816385 8 1 0.003425653 -0.001155916 -0.000309023 9 1 0.000611460 0.000104156 0.000968081 10 1 -0.002749255 -0.001185891 0.001137256 11 6 -0.000231812 0.001578736 0.001795965 12 6 -0.001396259 -0.001136778 0.000831580 13 1 0.000346533 -0.000155842 0.000152804 14 1 0.000687487 0.000751652 -0.000769837 15 1 0.000214688 -0.000470830 -0.000946884 16 1 0.000290685 -0.000220948 0.000363450 17 16 0.001849236 0.009017770 -0.024211141 18 8 -0.007553770 -0.013861895 0.015715923 19 8 0.000919967 0.015963043 0.002076207 ------------------------------------------------------------------- Cartesian Forces: Max 0.027791690 RMS 0.007772733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021826103 RMS 0.003765176 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.93D-02 DEPred=-1.64D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 8.4853D-01 1.3377D+00 Trust test= 1.17D+00 RLast= 4.46D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00722 0.01032 0.01187 0.01365 0.01841 Eigenvalues --- 0.01981 0.02340 0.02934 0.02941 0.02972 Eigenvalues --- 0.02998 0.04970 0.05263 0.05564 0.07010 Eigenvalues --- 0.07336 0.07914 0.09541 0.11352 0.13127 Eigenvalues --- 0.14794 0.15932 0.15963 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.18292 0.20520 0.23238 Eigenvalues --- 0.24793 0.24991 0.25629 0.26694 0.27878 Eigenvalues --- 0.31647 0.32809 0.33070 0.33320 0.33992 Eigenvalues --- 0.35629 0.35808 0.35830 0.35907 0.36018 Eigenvalues --- 0.36057 0.40175 0.53809 0.58413 0.61828 Eigenvalues --- 0.89263 RFO step: Lambda=-7.45312477D-03 EMin= 7.21746654D-03 Quartic linear search produced a step of 0.55561. Iteration 1 RMS(Cart)= 0.08911495 RMS(Int)= 0.00510417 Iteration 2 RMS(Cart)= 0.00601272 RMS(Int)= 0.00212892 Iteration 3 RMS(Cart)= 0.00002617 RMS(Int)= 0.00212887 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00212887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89965 -0.01032 -0.04078 -0.01996 -0.06160 2.83805 R2 2.53085 0.00657 -0.02309 0.02419 -0.00093 2.52992 R3 2.03716 0.00053 -0.01039 0.00913 -0.00125 2.03591 R4 2.82797 0.00702 -0.02771 0.05693 0.02794 2.85591 R5 2.09240 -0.00032 -0.01144 0.00675 -0.00470 2.08770 R6 3.49429 0.00012 -0.00357 0.01155 0.00678 3.50107 R7 2.80067 -0.00161 0.00421 -0.00309 0.00191 2.80258 R8 2.52656 -0.00105 0.01193 -0.01058 0.00135 2.52791 R9 2.85657 0.00713 -0.01379 0.05875 0.04690 2.90348 R10 2.52243 -0.00167 0.01278 -0.01265 0.00013 2.52256 R11 2.89791 -0.00116 -0.02567 0.00919 -0.01735 2.88055 R12 2.10803 -0.00054 0.00167 -0.00322 -0.00154 2.10648 R13 2.69126 0.00047 -0.03107 0.02523 -0.00404 2.68722 R14 2.03488 0.00149 -0.00342 0.00835 0.00493 2.03981 R15 2.04569 -0.00038 0.00134 -0.00245 -0.00111 2.04458 R16 2.04496 -0.00068 0.00084 -0.00338 -0.00254 2.04242 R17 2.04279 -0.00063 0.00076 -0.00306 -0.00230 2.04049 R18 2.04334 -0.00041 0.00105 -0.00240 -0.00135 2.04199 R19 2.79227 -0.02183 -0.01923 -0.02242 -0.04165 2.75062 R20 3.31109 -0.00930 -0.02603 -0.02220 -0.04661 3.26448 A1 1.99021 0.00246 0.01439 0.01061 0.02192 2.01212 A2 2.08977 -0.00278 -0.01611 -0.01038 -0.02649 2.06328 A3 2.20034 0.00040 0.00453 0.00288 0.00742 2.20776 A4 1.85959 0.00483 0.03356 0.03691 0.07278 1.93237 A5 1.98809 -0.00059 0.00981 -0.00010 0.00695 1.99505 A6 1.70878 0.00280 0.01600 0.04148 0.06288 1.77166 A7 1.93446 0.00162 0.00593 0.01441 0.01391 1.94837 A8 2.01628 -0.00864 -0.04795 -0.07631 -0.13091 1.88538 A9 1.94616 0.00014 -0.01062 -0.01247 -0.02570 1.92047 A10 1.96480 0.00042 0.00151 0.00179 -0.00210 1.96271 A11 2.13113 0.00181 -0.00237 0.01174 0.01176 2.14289 A12 2.18692 -0.00219 0.00185 -0.01356 -0.00935 2.17757 A13 1.95103 -0.00050 0.00711 -0.00409 0.00048 1.95152 A14 2.20545 -0.00211 -0.00403 -0.01013 -0.01324 2.19221 A15 2.12660 0.00258 -0.00279 0.01450 0.01263 2.13923 A16 1.83124 0.00463 0.03321 0.02398 0.05599 1.88722 A17 1.97114 0.00067 0.01101 0.00993 0.01981 1.99095 A18 2.00605 -0.00984 -0.08298 -0.05570 -0.13990 1.86615 A19 1.98927 0.00006 0.00713 -0.00458 -0.00084 1.98842 A20 1.88481 0.00079 -0.00021 0.01599 0.01773 1.90254 A21 1.78508 0.00315 0.02972 0.00769 0.03732 1.82240 A22 2.01214 -0.00183 0.00829 -0.00461 0.00105 2.01319 A23 2.19541 0.00150 0.00089 0.00576 0.00713 2.20254 A24 2.07381 0.00037 -0.00617 -0.00090 -0.00662 2.06719 A25 2.15339 -0.00003 0.00055 -0.00074 -0.00035 2.15304 A26 2.15908 -0.00022 0.00166 -0.00310 -0.00160 2.15748 A27 1.97064 0.00026 -0.00224 0.00425 0.00185 1.97250 A28 2.15968 -0.00001 0.00179 -0.00150 0.00023 2.15991 A29 2.15479 -0.00018 0.00080 -0.00223 -0.00149 2.15330 A30 1.96870 0.00019 -0.00260 0.00382 0.00116 1.96986 A31 1.92597 -0.00295 -0.00243 -0.01501 -0.01573 1.91024 A32 1.70282 0.00081 -0.02167 0.00771 -0.01938 1.68344 A33 1.94233 0.00027 -0.00630 -0.00650 -0.01342 1.92891 A34 1.96645 0.00377 0.04211 0.01678 0.05805 2.02449 D1 0.98124 -0.00374 -0.02713 -0.04753 -0.07544 0.90580 D2 3.11964 0.00139 0.00787 -0.00298 0.00461 3.12425 D3 -1.10749 0.00294 0.00814 0.00633 0.01499 -1.09250 D4 -2.23675 -0.00274 0.00140 -0.00604 -0.00581 -2.24255 D5 -0.09835 0.00239 0.03640 0.03851 0.07424 -0.02411 D6 1.95771 0.00394 0.03667 0.04782 0.08462 2.04233 D7 -0.02151 0.00007 -0.00408 0.03192 0.02849 0.00698 D8 3.05405 0.00076 0.03177 0.03629 0.06951 3.12356 D9 -3.08102 -0.00085 -0.03300 -0.01200 -0.04618 -3.12720 D10 -0.00547 -0.00016 0.00284 -0.00763 -0.00516 -0.01062 D11 -0.90583 0.00310 0.03005 0.03002 0.06133 -0.84450 D12 2.26216 0.00154 0.00774 0.03140 0.04119 2.30335 D13 -3.07762 -0.00040 -0.00564 -0.00335 -0.01081 -3.08842 D14 0.09037 -0.00196 -0.02795 -0.00197 -0.03095 0.05943 D15 0.97057 0.00534 0.04993 0.06650 0.11050 1.08107 D16 -2.14462 0.00378 0.02762 0.06787 0.09035 -2.05427 D17 -3.08299 -0.00207 -0.03614 -0.06053 -0.09788 3.10231 D18 1.17395 -0.00179 -0.01738 -0.05201 -0.06931 1.10464 D19 1.23426 -0.00627 -0.06955 -0.10060 -0.16490 1.06936 D20 -0.79198 -0.00599 -0.05080 -0.09208 -0.13634 -0.92832 D21 -0.99491 -0.00119 -0.02035 -0.04335 -0.06668 -1.06160 D22 -3.02115 -0.00091 -0.00159 -0.03483 -0.03812 -3.05927 D23 -0.06813 0.00037 0.00776 -0.00211 0.00463 -0.06350 D24 3.05819 -0.00132 -0.02140 0.01864 -0.00254 3.05566 D25 3.04607 0.00206 0.03072 -0.00308 0.02562 3.07169 D26 -0.11080 0.00038 0.00156 0.01767 0.01846 -0.09234 D27 -0.03197 0.00165 0.02363 0.01475 0.03782 0.00585 D28 3.11485 0.00113 0.02444 -0.00840 0.01548 3.13034 D29 3.13949 -0.00017 -0.00157 0.01600 0.01499 -3.12871 D30 0.00313 -0.00069 -0.00076 -0.00715 -0.00734 -0.00422 D31 0.98893 -0.00432 -0.04566 -0.01877 -0.06450 0.92443 D32 -3.11764 -0.00059 -0.00970 -0.00159 -0.00956 -3.12721 D33 -1.07847 -0.00295 -0.02227 -0.02373 -0.04346 -1.12193 D34 -2.13818 -0.00268 -0.01806 -0.03820 -0.05733 -2.19552 D35 0.03843 0.00105 0.01790 -0.02102 -0.00240 0.03603 D36 2.07760 -0.00131 0.00533 -0.04316 -0.03629 2.04131 D37 0.00163 0.00087 -0.00147 0.01011 0.00787 0.00950 D38 -3.12598 0.00004 0.00295 -0.02944 -0.02725 3.12996 D39 3.12653 -0.00100 -0.03353 0.03262 -0.00015 3.12638 D40 -0.00109 -0.00183 -0.02911 -0.00693 -0.03527 -0.03636 D41 -0.96660 0.00353 0.04191 -0.00171 0.04213 -0.92447 D42 2.23613 0.00285 0.00825 -0.00603 0.00395 2.24008 D43 -3.13172 -0.00067 0.00252 -0.02854 -0.02574 3.12572 D44 0.07101 -0.00136 -0.03115 -0.03287 -0.06392 0.00709 D45 1.18099 -0.00504 -0.03689 -0.04536 -0.08268 1.09830 D46 -1.89947 -0.00573 -0.07055 -0.04968 -0.12086 -2.02034 D47 1.17394 0.00336 0.02185 -0.01497 0.00791 1.18185 D48 -0.86317 0.00290 0.03243 -0.02270 0.00878 -0.85439 D49 -2.96675 0.00088 0.01023 -0.02845 -0.01878 -2.98552 D50 -0.22155 0.00014 -0.00649 0.05652 0.05243 -0.16911 D51 -2.23488 0.00297 0.00976 0.07174 0.08332 -2.15156 Item Value Threshold Converged? Maximum Force 0.021826 0.000450 NO RMS Force 0.003765 0.000300 NO Maximum Displacement 0.619672 0.001800 NO RMS Displacement 0.091167 0.001200 NO Predicted change in Energy=-7.732945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515958 -0.193145 1.872187 2 6 0 0.402283 0.884827 0.832692 3 6 0 -0.978298 0.891233 0.217929 4 6 0 -1.419921 -0.462395 -0.196963 5 6 0 -0.321514 -1.513858 0.023529 6 6 0 0.145470 -1.415557 1.471225 7 1 0 0.885014 0.076789 2.847703 8 1 0 0.695602 1.889742 1.185700 9 1 0 -0.608967 -2.544266 -0.289824 10 1 0 0.170542 -2.316252 2.065590 11 6 0 -2.624655 -0.772416 -0.681132 12 6 0 -1.699295 2.008042 0.068334 13 1 0 -3.411805 -0.044931 -0.828665 14 1 0 -2.909228 -1.770186 -0.983797 15 1 0 -1.356689 2.987748 0.366199 16 1 0 -2.682820 2.025210 -0.378911 17 16 0 1.598399 0.288646 -0.450401 18 8 0 1.585487 1.199671 -1.585539 19 8 0 0.758346 -1.170819 -0.835748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501830 0.000000 3 C 2.478961 1.511283 0.000000 4 C 2.846315 2.489101 1.483063 0.000000 5 C 2.421401 2.632929 2.500723 1.536453 0.000000 6 C 1.338777 2.401134 2.855676 2.478269 1.524324 7 H 1.077357 2.224011 3.324299 3.856610 3.458588 8 H 2.200443 1.104765 2.176130 3.452498 3.737600 9 H 3.386373 3.747178 3.492402 2.236170 1.114702 10 H 2.159699 3.438116 3.875776 3.329490 2.248549 11 C 4.088820 3.768351 2.507295 1.334884 2.520067 12 C 3.606447 2.502496 1.337714 2.500299 3.782072 13 H 4.769056 4.262842 2.809577 2.130945 3.526171 14 H 4.730286 4.616799 3.500827 2.132477 2.788669 15 H 3.986588 2.780985 2.135542 3.496375 4.631788 16 H 4.496746 3.505184 2.132491 2.795746 4.273491 17 S 2.607339 1.852688 2.729311 3.120665 2.675760 18 O 3.878105 2.710524 3.149702 3.704469 3.686324 19 O 2.889206 2.671358 2.894516 2.377973 1.422015 6 7 8 9 10 6 C 0.000000 7 H 2.160721 0.000000 8 H 3.362911 2.466765 0.000000 9 H 2.223613 4.352699 4.851752 0.000000 10 H 1.079421 2.617024 4.329004 2.491506 0.000000 11 C 3.566491 5.048921 4.647177 2.712116 4.212011 12 C 4.134283 4.258320 2.645380 4.694742 5.117112 13 H 4.452226 5.656250 4.967033 3.793801 5.135058 14 H 3.934981 5.699824 5.576431 2.524282 4.368288 15 H 4.781909 4.433597 2.467610 5.620732 5.775186 16 H 4.822976 5.190070 3.725600 5.018856 5.741563 17 S 2.950925 3.381019 2.460767 3.594946 3.892875 18 O 4.272806 4.626571 2.991298 4.528970 5.262559 19 O 2.399508 3.891064 3.668408 2.013438 3.174160 11 12 13 14 15 11 C 0.000000 12 C 3.024721 0.000000 13 H 1.081946 2.819929 0.000000 14 H 1.080802 4.104379 1.803650 0.000000 15 H 4.104080 1.079780 3.853355 5.183705 0.000000 16 H 2.814504 1.080576 2.240353 3.849957 1.800081 17 S 4.360421 3.755023 5.035524 4.984175 4.084670 18 O 4.736283 3.765443 5.205269 5.420757 3.957639 19 O 3.409886 4.118558 4.319471 3.719174 4.817855 16 17 18 19 16 H 0.000000 17 S 4.620563 0.000000 18 O 4.511753 1.455566 0.000000 19 O 4.718572 1.727489 2.620224 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297975 -0.879851 1.732941 2 6 0 0.450565 0.472091 1.096966 3 6 0 -0.845760 0.910623 0.455710 4 6 0 -1.441966 -0.146324 -0.396861 5 6 0 -0.540792 -1.387894 -0.481003 6 6 0 -0.209969 -1.831023 0.939474 7 1 0 0.604919 -0.997733 2.758897 8 1 0 0.854750 1.248650 1.770831 9 1 0 -0.946952 -2.201702 -1.125448 10 1 0 -0.379097 -2.862547 1.208738 11 6 0 -2.625643 -0.074687 -1.009798 12 6 0 -1.372886 2.125407 0.645233 13 1 0 -3.276386 0.787479 -0.948076 14 1 0 -3.025137 -0.861874 -1.633394 15 1 0 -0.918534 2.887152 1.261053 16 1 0 -2.293579 2.452495 0.183734 17 16 0 1.664908 0.109873 -0.254560 18 8 0 1.901075 1.318429 -1.030632 19 8 0 0.657967 -0.985920 -1.131787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4112911 1.0719812 0.9301017 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6803319474 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\WLT_exercise 3_other DA_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996845 -0.075735 -0.023264 0.004836 Ang= -9.11 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) = -0.304003030107E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001909849 0.004761375 -0.003418912 2 6 -0.003243698 0.002235374 0.005226049 3 6 0.000603926 0.000792831 -0.001130355 4 6 -0.001410882 -0.003495065 0.002953144 5 6 -0.009976862 0.001697058 0.004452157 6 6 -0.001017846 -0.003856992 -0.003996909 7 1 0.000488311 -0.000335631 0.002605885 8 1 0.000632057 0.000529767 0.001583981 9 1 0.001142294 0.002898926 0.000031731 10 1 -0.000631186 0.000077454 0.000451889 11 6 0.003155563 0.000346520 0.000031195 12 6 0.002312545 -0.002158836 0.000468757 13 1 0.000203485 -0.000054687 -0.000170973 14 1 0.000092362 -0.000037968 0.000471102 15 1 0.000130693 -0.000161948 0.000145426 16 1 0.000092103 -0.000131076 -0.000172300 17 16 0.000955029 -0.002437830 -0.007370565 18 8 -0.002115690 -0.001088313 0.001131501 19 8 0.010497644 0.000419040 -0.003292805 ------------------------------------------------------------------- Cartesian Forces: Max 0.010497644 RMS 0.002934620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008137759 RMS 0.001545306 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.36D-03 DEPred=-7.73D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 1.4270D+00 1.4778D+00 Trust test= 9.51D-01 RLast= 4.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00718 0.01021 0.01202 0.01338 0.01810 Eigenvalues --- 0.01954 0.02167 0.02939 0.02943 0.02988 Eigenvalues --- 0.02999 0.04913 0.05102 0.06079 0.06960 Eigenvalues --- 0.07741 0.07945 0.10675 0.11249 0.12443 Eigenvalues --- 0.14624 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16047 0.18511 0.20579 0.23330 Eigenvalues --- 0.24802 0.24998 0.25670 0.26734 0.28717 Eigenvalues --- 0.31781 0.32411 0.32933 0.33307 0.34035 Eigenvalues --- 0.35635 0.35808 0.35832 0.35908 0.36018 Eigenvalues --- 0.36102 0.41023 0.53811 0.58421 0.61744 Eigenvalues --- 0.88646 RFO step: Lambda=-1.65871879D-03 EMin= 7.18372896D-03 Quartic linear search produced a step of 0.06232. Iteration 1 RMS(Cart)= 0.03559785 RMS(Int)= 0.00096744 Iteration 2 RMS(Cart)= 0.00105905 RMS(Int)= 0.00026902 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00026902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83805 -0.00245 -0.00384 -0.00970 -0.01374 2.82431 R2 2.52992 0.00320 -0.00006 0.00349 0.00323 2.53315 R3 2.03591 0.00244 -0.00008 0.00602 0.00595 2.04186 R4 2.85591 -0.00220 0.00174 -0.01267 -0.01103 2.84489 R5 2.08770 0.00116 -0.00029 0.00231 0.00201 2.08972 R6 3.50107 0.00544 0.00042 0.01508 0.01544 3.51651 R7 2.80258 0.00024 0.00012 0.00018 0.00027 2.80285 R8 2.52791 -0.00346 0.00008 -0.00490 -0.00482 2.52310 R9 2.90348 -0.00442 0.00292 -0.02225 -0.01925 2.88423 R10 2.52256 -0.00329 0.00001 -0.00445 -0.00444 2.51813 R11 2.88055 -0.00277 -0.00108 -0.01670 -0.01776 2.86279 R12 2.10648 -0.00298 -0.00010 -0.00936 -0.00946 2.09702 R13 2.68722 0.00814 -0.00025 0.01824 0.01818 2.70540 R14 2.03981 0.00017 0.00031 0.00019 0.00050 2.04031 R15 2.04458 -0.00016 -0.00007 -0.00034 -0.00041 2.04417 R16 2.04242 -0.00012 -0.00016 -0.00030 -0.00046 2.04196 R17 2.04049 -0.00007 -0.00014 -0.00014 -0.00028 2.04020 R18 2.04199 -0.00001 -0.00008 0.00006 -0.00003 2.04196 R19 2.75062 -0.00154 -0.00260 -0.00433 -0.00693 2.74369 R20 3.26448 -0.00291 -0.00290 -0.01344 -0.01609 3.24839 A1 2.01212 -0.00024 0.00137 0.00535 0.00625 2.01837 A2 2.06328 0.00119 -0.00165 0.00292 0.00131 2.06458 A3 2.20776 -0.00095 0.00046 -0.00815 -0.00765 2.20012 A4 1.93237 -0.00128 0.00454 -0.00243 0.00261 1.93498 A5 1.99505 -0.00006 0.00043 0.00037 0.00054 1.99559 A6 1.77166 0.00143 0.00392 0.02206 0.02585 1.79751 A7 1.94837 0.00109 0.00087 0.00531 0.00569 1.95406 A8 1.88538 -0.00189 -0.00816 -0.03237 -0.04094 1.84443 A9 1.92047 0.00060 -0.00160 0.00604 0.00443 1.92489 A10 1.96271 0.00094 -0.00013 0.00349 0.00295 1.96566 A11 2.14289 -0.00149 0.00073 -0.00607 -0.00515 2.13773 A12 2.17757 0.00054 -0.00058 0.00254 0.00213 2.17970 A13 1.95152 0.00030 0.00003 0.00216 0.00183 1.95335 A14 2.19221 0.00091 -0.00082 0.00327 0.00251 2.19472 A15 2.13923 -0.00120 0.00079 -0.00497 -0.00412 2.13511 A16 1.88722 -0.00078 0.00349 0.00050 0.00430 1.89153 A17 1.99095 0.00021 0.00123 0.00101 0.00216 1.99311 A18 1.86615 0.00058 -0.00872 0.00932 0.00017 1.86632 A19 1.98842 0.00006 -0.00005 0.00117 0.00081 1.98923 A20 1.90254 0.00104 0.00111 -0.00416 -0.00307 1.89947 A21 1.82240 -0.00099 0.00233 -0.00776 -0.00514 1.81726 A22 2.01319 0.00029 0.00007 -0.00153 -0.00169 2.01151 A23 2.20254 -0.00032 0.00044 0.00035 0.00079 2.20333 A24 2.06719 0.00004 -0.00041 0.00158 0.00115 2.06835 A25 2.15304 0.00011 -0.00002 0.00085 0.00082 2.15385 A26 2.15748 -0.00027 -0.00010 -0.00159 -0.00170 2.15578 A27 1.97250 0.00016 0.00012 0.00084 0.00094 1.97344 A28 2.15991 -0.00020 0.00001 -0.00106 -0.00105 2.15886 A29 2.15330 -0.00006 -0.00009 -0.00034 -0.00044 2.15287 A30 1.96986 0.00026 0.00007 0.00138 0.00144 1.97130 A31 1.91024 -0.00121 -0.00098 -0.01544 -0.01615 1.89409 A32 1.68344 0.00153 -0.00121 0.00764 0.00519 1.68862 A33 1.92891 -0.00062 -0.00084 -0.00465 -0.00526 1.92364 A34 2.02449 -0.00169 0.00362 0.00009 0.00264 2.02714 D1 0.90580 -0.00045 -0.00470 -0.01393 -0.01858 0.88722 D2 3.12425 -0.00010 0.00029 -0.00844 -0.00808 3.11617 D3 -1.09250 0.00148 0.00093 0.01272 0.01401 -1.07849 D4 -2.24255 -0.00054 -0.00036 0.00394 0.00354 -2.23901 D5 -0.02411 -0.00020 0.00463 0.00943 0.01405 -0.01005 D6 2.04233 0.00139 0.00527 0.03059 0.03613 2.07847 D7 0.00698 -0.00016 0.00178 0.00863 0.01042 0.01740 D8 3.12356 0.00012 0.00433 0.02813 0.03235 -3.12727 D9 -3.12720 -0.00006 -0.00288 -0.01101 -0.01373 -3.14093 D10 -0.01062 0.00022 -0.00032 0.00849 0.00820 -0.00242 D11 -0.84450 0.00016 0.00382 0.00915 0.01297 -0.83153 D12 2.30335 0.00005 0.00257 0.01763 0.02032 2.32367 D13 -3.08842 0.00040 -0.00067 0.00636 0.00550 -3.08292 D14 0.05943 0.00029 -0.00193 0.01485 0.01285 0.07227 D15 1.08107 0.00023 0.00689 0.01692 0.02308 1.10414 D16 -2.05427 0.00011 0.00563 0.02541 0.03043 -2.02384 D17 3.10231 -0.00184 -0.00610 -0.05877 -0.06521 3.03711 D18 1.10464 -0.00148 -0.00432 -0.05263 -0.05712 1.04752 D19 1.06936 -0.00033 -0.01028 -0.05369 -0.06357 1.00579 D20 -0.92832 0.00002 -0.00850 -0.04755 -0.05548 -0.98380 D21 -1.06160 -0.00084 -0.00416 -0.04338 -0.04775 -1.10935 D22 -3.05927 -0.00049 -0.00238 -0.03724 -0.03967 -3.09894 D23 -0.06350 -0.00057 0.00029 -0.00101 -0.00088 -0.06438 D24 3.05566 -0.00003 -0.00016 0.02190 0.02186 3.07751 D25 3.07169 -0.00046 0.00160 -0.00973 -0.00847 3.06322 D26 -0.09234 0.00008 0.00115 0.01318 0.01427 -0.07807 D27 0.00585 -0.00002 0.00236 -0.00673 -0.00445 0.00140 D28 3.13034 -0.00009 0.00096 -0.00842 -0.00753 3.12281 D29 -3.12871 -0.00015 0.00093 0.00282 0.00383 -3.12488 D30 -0.00422 -0.00021 -0.00046 0.00113 0.00075 -0.00347 D31 0.92443 0.00074 -0.00402 0.00090 -0.00301 0.92142 D32 -3.12721 0.00034 -0.00060 0.00364 0.00330 -3.12391 D33 -1.12193 -0.00038 -0.00271 0.00061 -0.00170 -1.12363 D34 -2.19552 0.00019 -0.00357 -0.02132 -0.02494 -2.22045 D35 0.03603 -0.00021 -0.00015 -0.01858 -0.01863 0.01740 D36 2.04131 -0.00093 -0.00226 -0.02161 -0.02364 2.01767 D37 0.00950 -0.00012 0.00049 -0.00844 -0.00805 0.00145 D38 3.12996 0.00004 -0.00170 -0.00218 -0.00398 3.12598 D39 3.12638 0.00050 -0.00001 0.01690 0.01700 -3.13981 D40 -0.03636 0.00066 -0.00220 0.02316 0.02107 -0.01529 D41 -0.92447 -0.00045 0.00263 -0.00443 -0.00177 -0.92623 D42 2.24008 -0.00070 0.00025 -0.02231 -0.02189 2.21819 D43 3.12572 -0.00014 -0.00160 -0.00708 -0.00882 3.11690 D44 0.00709 -0.00039 -0.00398 -0.02496 -0.02895 -0.02187 D45 1.09830 0.00037 -0.00515 0.00466 -0.00087 1.09743 D46 -2.02034 0.00012 -0.00753 -0.01322 -0.02100 -2.04133 D47 1.18185 -0.00107 0.00049 -0.05202 -0.05152 1.13033 D48 -0.85439 -0.00100 0.00055 -0.05549 -0.05510 -0.90949 D49 -2.98552 -0.00104 -0.00117 -0.05030 -0.05158 -3.03710 D50 -0.16911 0.00180 0.00327 0.06913 0.07246 -0.09665 D51 -2.15156 0.00262 0.00519 0.08404 0.08944 -2.06212 Item Value Threshold Converged? Maximum Force 0.008138 0.000450 NO RMS Force 0.001545 0.000300 NO Maximum Displacement 0.280577 0.001800 NO RMS Displacement 0.035696 0.001200 NO Predicted change in Energy=-9.229085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522150 -0.198308 1.877480 2 6 0 0.406402 0.882157 0.851369 3 6 0 -0.965074 0.887387 0.230561 4 6 0 -1.408539 -0.465667 -0.184751 5 6 0 -0.323158 -1.514925 0.039973 6 6 0 0.142035 -1.420320 1.478599 7 1 0 0.882777 0.066083 2.861113 8 1 0 0.701482 1.885473 1.210737 9 1 0 -0.609162 -2.539834 -0.274964 10 1 0 0.142733 -2.317015 2.079974 11 6 0 -2.600296 -0.771371 -0.696523 12 6 0 -1.674836 2.006694 0.069140 13 1 0 -3.381182 -0.041907 -0.864570 14 1 0 -2.880894 -1.769643 -1.000376 15 1 0 -1.326613 2.984685 0.365577 16 1 0 -2.652887 2.028936 -0.389698 17 16 0 1.563246 0.311086 -0.489667 18 8 0 1.437012 1.211154 -1.621902 19 8 0 0.768710 -1.176583 -0.821962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494559 0.000000 3 C 2.470407 1.505449 0.000000 4 C 2.837577 2.486802 1.483206 0.000000 5 C 2.413392 2.633746 2.493888 1.526268 0.000000 6 C 1.340488 2.400980 2.847595 2.466247 1.514925 7 H 1.080503 2.220807 3.317966 3.848399 3.451477 8 H 2.195188 1.105831 2.175852 3.453613 3.739423 9 H 3.375741 3.742996 3.482538 2.224705 1.109695 10 H 2.161916 3.437106 3.862092 3.311029 2.240984 11 C 4.086999 3.764353 2.506973 1.332535 2.506124 12 C 3.599844 2.491589 1.335166 2.499589 3.772225 13 H 4.772767 4.259593 2.810779 2.129095 3.512761 14 H 4.725660 4.611650 3.499339 2.129184 2.772944 15 H 3.979349 2.767663 2.132510 3.494926 4.621626 16 H 4.492391 3.494939 2.129923 2.795256 4.262770 17 S 2.635668 1.860856 2.691329 3.086717 2.678311 18 O 3.881911 2.699530 3.050649 3.601985 3.645755 19 O 2.881806 2.677632 2.893748 2.377362 1.431636 6 7 8 9 10 6 C 0.000000 7 H 2.160888 0.000000 8 H 3.363480 2.463085 0.000000 9 H 2.211921 4.341851 4.848551 0.000000 10 H 1.079683 2.614766 4.327665 2.482081 0.000000 11 C 3.559869 5.048752 4.647387 2.696254 4.197875 12 C 4.126986 4.254700 2.639096 4.682413 5.103084 13 H 4.450114 5.663367 4.968888 3.777747 5.124883 14 H 3.924976 5.696157 5.575151 2.506029 4.350918 15 H 4.774914 4.430275 2.456773 5.607615 5.762478 16 H 4.816585 5.188592 3.719378 5.006360 5.727309 17 S 2.981891 3.427942 2.472389 3.590710 3.940536 18 O 4.267871 4.660020 3.003258 4.480065 5.275132 19 O 2.396813 3.888737 3.675945 2.013999 3.180199 11 12 13 14 15 11 C 0.000000 12 C 3.026609 0.000000 13 H 1.081730 2.824924 0.000000 14 H 1.080559 4.105990 1.803829 0.000000 15 H 4.105884 1.079630 3.859375 5.185098 0.000000 16 H 2.817557 1.080561 2.245954 3.854104 1.800805 17 S 4.306923 3.697638 4.971169 4.933623 4.028754 18 O 4.592014 3.629890 5.035743 5.283536 3.838373 19 O 3.395604 4.110745 4.302430 3.701777 4.807991 16 17 18 19 16 H 0.000000 17 S 4.553766 0.000000 18 O 4.349066 1.451900 0.000000 19 O 4.708453 1.718972 2.605344 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298342 -0.959554 1.708625 2 6 0 0.471563 0.408933 1.133345 3 6 0 -0.807504 0.891384 0.502786 4 6 0 -1.423735 -0.123607 -0.386007 5 6 0 -0.557260 -1.373980 -0.509629 6 6 0 -0.235718 -1.871975 0.884505 7 1 0 0.593101 -1.124724 2.734941 8 1 0 0.890039 1.150359 1.839055 9 1 0 -0.975066 -2.152297 -1.181258 10 1 0 -0.446842 -2.903190 1.124792 11 6 0 -2.589628 0.000999 -1.019108 12 6 0 -1.300641 2.112062 0.725108 13 1 0 -3.216580 0.879413 -0.945207 14 1 0 -2.998865 -0.757696 -1.670655 15 1 0 -0.827689 2.841666 1.365104 16 1 0 -2.208033 2.478678 0.267020 17 16 0 1.651158 0.123433 -0.277269 18 8 0 1.795216 1.364715 -1.016512 19 8 0 0.659645 -0.976304 -1.150393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3919109 1.0994201 0.9493403 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5790966227 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\WLT_exercise 3_other DA_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.017529 -0.004415 0.004077 Ang= -2.12 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) = -0.315448445140E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001628544 0.002053767 0.000408483 2 6 0.000915576 0.002863444 0.002905330 3 6 -0.002226822 -0.000212040 -0.000777969 4 6 -0.001781658 0.000527073 0.001223924 5 6 -0.004280051 -0.000510292 0.000225122 6 6 0.000048915 -0.002091878 0.000590372 7 1 0.000720152 -0.000683564 0.001201821 8 1 0.000871915 -0.000131914 0.001108369 9 1 0.000633353 0.000238233 -0.000923322 10 1 0.000450886 0.000104601 0.000457069 11 6 -0.000523861 0.000061912 -0.000621774 12 6 -0.000469141 0.000520996 -0.000252844 13 1 -0.000089891 0.000018728 -0.000082784 14 1 -0.000199213 -0.000231991 0.000135354 15 1 -0.000027423 0.000144557 0.000166926 16 1 -0.000097596 0.000083494 -0.000164663 17 16 0.001602749 -0.004077932 -0.002970093 18 8 -0.001065901 0.001847998 -0.002025493 19 8 0.007146555 -0.000525193 -0.000603825 ------------------------------------------------------------------- Cartesian Forces: Max 0.007146555 RMS 0.001645990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004984215 RMS 0.001003359 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.14D-03 DEPred=-9.23D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.4000D+00 7.0945D-01 Trust test= 1.24D+00 RLast= 2.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00693 0.01007 0.01082 0.01248 0.01645 Eigenvalues --- 0.01823 0.02056 0.02940 0.02942 0.02982 Eigenvalues --- 0.03000 0.04872 0.05126 0.06188 0.07182 Eigenvalues --- 0.07803 0.08009 0.10790 0.11206 0.11989 Eigenvalues --- 0.14386 0.15913 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16039 0.18376 0.20516 0.23538 Eigenvalues --- 0.24833 0.25000 0.25589 0.26824 0.30637 Eigenvalues --- 0.31888 0.32879 0.33303 0.33597 0.34220 Eigenvalues --- 0.35630 0.35809 0.35854 0.35925 0.36005 Eigenvalues --- 0.36049 0.40002 0.53607 0.58456 0.62781 Eigenvalues --- 0.90143 RFO step: Lambda=-8.53351186D-04 EMin= 6.93181809D-03 Quartic linear search produced a step of 0.46206. Iteration 1 RMS(Cart)= 0.03245468 RMS(Int)= 0.00100583 Iteration 2 RMS(Cart)= 0.00105380 RMS(Int)= 0.00042686 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00042686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82431 0.00077 -0.00635 0.00314 -0.00341 2.82090 R2 2.53315 0.00168 0.00149 0.00251 0.00391 2.53707 R3 2.04186 0.00117 0.00275 0.00346 0.00620 2.04806 R4 2.84489 0.00352 -0.00509 0.01403 0.00891 2.85379 R5 2.08972 0.00047 0.00093 0.00083 0.00176 2.09148 R6 3.51651 0.00483 0.00713 0.01723 0.02446 3.54096 R7 2.80285 0.00105 0.00013 0.00427 0.00414 2.80699 R8 2.52310 0.00097 -0.00223 0.00378 0.00155 2.52465 R9 2.88423 0.00226 -0.00889 0.01319 0.00413 2.88835 R10 2.51813 0.00098 -0.00205 0.00391 0.00186 2.51999 R11 2.86279 0.00175 -0.00821 0.00494 -0.00314 2.85965 R12 2.09702 -0.00012 -0.00437 -0.00018 -0.00455 2.09247 R13 2.70540 0.00498 0.00840 0.01376 0.02227 2.72767 R14 2.04031 0.00017 0.00023 0.00007 0.00030 2.04060 R15 2.04417 0.00009 -0.00019 0.00057 0.00038 2.04456 R16 2.04196 0.00023 -0.00021 0.00111 0.00090 2.04286 R17 2.04020 0.00017 -0.00013 0.00085 0.00072 2.04092 R18 2.04196 0.00016 -0.00001 0.00082 0.00081 2.04277 R19 2.74369 0.00282 -0.00320 0.00381 0.00061 2.74430 R20 3.24839 -0.00124 -0.00744 -0.00918 -0.01627 3.23212 A1 2.01837 -0.00007 0.00289 0.00341 0.00577 2.02414 A2 2.06458 0.00099 0.00060 0.00605 0.00686 2.07144 A3 2.20012 -0.00091 -0.00353 -0.00927 -0.01260 2.18752 A4 1.93498 -0.00049 0.00121 -0.00668 -0.00484 1.93014 A5 1.99559 -0.00037 0.00025 -0.00414 -0.00396 1.99163 A6 1.79751 0.00017 0.01194 0.01168 0.02273 1.82024 A7 1.95406 0.00062 0.00263 0.00860 0.01093 1.96499 A8 1.84443 -0.00029 -0.01892 -0.01004 -0.02904 1.81539 A9 1.92489 0.00033 0.00204 0.00018 0.00276 1.92765 A10 1.96566 0.00008 0.00136 -0.00106 0.00003 1.96569 A11 2.13773 0.00011 -0.00238 0.00059 -0.00167 2.13606 A12 2.17970 -0.00019 0.00098 0.00042 0.00151 2.18121 A13 1.95335 -0.00016 0.00085 0.00158 0.00192 1.95527 A14 2.19472 0.00004 0.00116 -0.00056 0.00080 2.19552 A15 2.13511 0.00012 -0.00190 -0.00102 -0.00272 2.13240 A16 1.89153 -0.00040 0.00199 0.00057 0.00313 1.89465 A17 1.99311 0.00012 0.00100 0.00462 0.00550 1.99861 A18 1.86632 0.00119 0.00008 0.01695 0.01640 1.88273 A19 1.98923 0.00027 0.00037 0.00659 0.00662 1.99585 A20 1.89947 -0.00039 -0.00142 -0.01583 -0.01762 1.88185 A21 1.81726 -0.00075 -0.00238 -0.01381 -0.01558 1.80168 A22 2.01151 0.00017 -0.00078 -0.00027 -0.00130 2.01021 A23 2.20333 -0.00067 0.00036 -0.00488 -0.00444 2.19889 A24 2.06835 0.00049 0.00053 0.00512 0.00573 2.07407 A25 2.15385 0.00005 0.00038 0.00058 0.00094 2.15479 A26 2.15578 0.00004 -0.00078 0.00071 -0.00009 2.15569 A27 1.97344 -0.00009 0.00044 -0.00116 -0.00074 1.97270 A28 2.15886 -0.00001 -0.00049 0.00019 -0.00029 2.15857 A29 2.15287 0.00007 -0.00020 0.00080 0.00060 2.15347 A30 1.97130 -0.00006 0.00067 -0.00096 -0.00029 1.97101 A31 1.89409 -0.00044 -0.00746 -0.00662 -0.01381 1.88028 A32 1.68862 0.00084 0.00240 0.00687 0.00731 1.69594 A33 1.92364 0.00007 -0.00243 0.00331 0.00154 1.92519 A34 2.02714 -0.00043 0.00122 0.00073 -0.00045 2.02668 D1 0.88722 0.00031 -0.00859 0.00328 -0.00512 0.88209 D2 3.11617 0.00044 -0.00373 0.00590 0.00242 3.11860 D3 -1.07849 0.00076 0.00647 0.01157 0.01868 -1.05982 D4 -2.23901 -0.00023 0.00164 -0.00857 -0.00704 -2.24605 D5 -0.01005 -0.00010 0.00649 -0.00596 0.00051 -0.00954 D6 2.07847 0.00022 0.01670 -0.00029 0.01676 2.09523 D7 0.01740 -0.00014 0.00481 0.00362 0.00833 0.02573 D8 -3.12727 -0.00042 0.01495 -0.01032 0.00425 -3.12302 D9 -3.14093 0.00046 -0.00634 0.01670 0.01060 -3.13033 D10 -0.00242 0.00018 0.00379 0.00276 0.00653 0.00411 D11 -0.83153 -0.00034 0.00599 -0.01563 -0.00979 -0.84132 D12 2.32367 -0.00019 0.00939 -0.01134 -0.00191 2.32176 D13 -3.08292 0.00005 0.00254 -0.01153 -0.00933 -3.09225 D14 0.07227 0.00020 0.00594 -0.00724 -0.00144 0.07083 D15 1.10414 -0.00051 0.01066 -0.01024 -0.00044 1.10371 D16 -2.02384 -0.00036 0.01406 -0.00595 0.00745 -2.01639 D17 3.03711 -0.00045 -0.03013 -0.03957 -0.07010 2.96700 D18 1.04752 -0.00075 -0.02639 -0.04422 -0.07094 0.97657 D19 1.00579 0.00014 -0.02937 -0.03316 -0.06252 0.94327 D20 -0.98380 -0.00016 -0.02564 -0.03781 -0.06336 -1.04716 D21 -1.10935 -0.00061 -0.02206 -0.03754 -0.05979 -1.16914 D22 -3.09894 -0.00091 -0.01833 -0.04219 -0.06063 3.12362 D23 -0.06438 -0.00016 -0.00041 0.02115 0.02059 -0.04378 D24 3.07751 0.00014 0.01010 0.01190 0.02217 3.09968 D25 3.06322 -0.00031 -0.00391 0.01674 0.01244 3.07566 D26 -0.07807 -0.00001 0.00659 0.00749 0.01401 -0.06407 D27 0.00140 -0.00020 -0.00205 -0.00689 -0.00907 -0.00767 D28 3.12281 -0.00018 -0.00348 -0.00436 -0.00796 3.11485 D29 -3.12488 -0.00004 0.00177 -0.00205 -0.00017 -3.12505 D30 -0.00347 -0.00002 0.00035 0.00048 0.00094 -0.00253 D31 0.92142 0.00031 -0.00139 -0.01391 -0.01509 0.90634 D32 -3.12391 0.00044 0.00153 -0.00099 0.00087 -3.12304 D33 -1.12363 0.00034 -0.00079 -0.00464 -0.00474 -1.12838 D34 -2.22045 0.00003 -0.01152 -0.00503 -0.01659 -2.23705 D35 0.01740 0.00015 -0.00861 0.00789 -0.00064 0.01676 D36 2.01767 0.00005 -0.01092 0.00425 -0.00625 2.01142 D37 0.00145 -0.00012 -0.00372 0.00240 -0.00148 -0.00002 D38 3.12598 0.00004 -0.00184 0.01263 0.01064 3.13662 D39 -3.13981 0.00020 0.00785 -0.00776 0.00024 -3.13957 D40 -0.01529 0.00037 0.00973 0.00247 0.01236 -0.00293 D41 -0.92623 -0.00050 -0.00082 -0.00041 -0.00132 -0.92755 D42 2.21819 -0.00024 -0.01012 0.01240 0.00246 2.22065 D43 3.11690 -0.00054 -0.00408 -0.01219 -0.01661 3.10029 D44 -0.02187 -0.00028 -0.01338 0.00063 -0.01283 -0.03470 D45 1.09743 0.00049 -0.00040 0.01150 0.01030 1.10773 D46 -2.04133 0.00075 -0.00970 0.02432 0.01408 -2.02726 D47 1.13033 -0.00095 -0.02381 -0.05343 -0.07719 1.05314 D48 -0.90949 -0.00092 -0.02546 -0.05506 -0.08040 -0.98989 D49 -3.03710 -0.00062 -0.02383 -0.04703 -0.07107 -3.10817 D50 -0.09665 0.00133 0.03348 0.06457 0.09776 0.00111 D51 -2.06212 0.00142 0.04133 0.06785 0.10927 -1.95285 Item Value Threshold Converged? Maximum Force 0.004984 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.239650 0.001800 NO RMS Displacement 0.032525 0.001200 NO Predicted change in Energy=-5.850334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523781 -0.197200 1.885548 2 6 0 0.415554 0.883874 0.861885 3 6 0 -0.960416 0.890168 0.239583 4 6 0 -1.400340 -0.462580 -0.188139 5 6 0 -0.322291 -1.518906 0.053003 6 6 0 0.134939 -1.420525 1.492179 7 1 0 0.889451 0.056750 2.873672 8 1 0 0.722187 1.883209 1.225523 9 1 0 -0.600655 -2.541177 -0.268799 10 1 0 0.129775 -2.311441 2.102338 11 6 0 -2.583189 -0.764682 -0.724679 12 6 0 -1.668972 2.011627 0.081016 13 1 0 -3.360070 -0.033847 -0.906109 14 1 0 -2.863558 -1.763879 -1.027394 15 1 0 -1.322042 2.987534 0.387067 16 1 0 -2.644586 2.038109 -0.383752 17 16 0 1.539298 0.319645 -0.527346 18 8 0 1.310195 1.193687 -1.664233 19 8 0 0.804847 -1.202286 -0.791253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492756 0.000000 3 C 2.468686 1.510163 0.000000 4 C 2.841275 2.492580 1.485397 0.000000 5 C 2.412668 2.640465 2.499130 1.528451 0.000000 6 C 1.342558 2.405466 2.847472 2.469455 1.513263 7 H 1.083786 2.226208 3.324909 3.858436 3.450678 8 H 2.191597 1.106764 2.188461 3.465009 3.747015 9 H 3.376358 3.747279 3.487407 2.228580 1.107285 10 H 2.161540 3.439540 3.861175 3.317503 2.243267 11 C 4.097387 3.771920 2.510323 1.333519 2.507051 12 C 3.597696 2.495362 1.335988 2.503259 3.778756 13 H 4.785847 4.268882 2.815094 2.130689 3.514740 14 H 4.734319 4.618716 3.503019 2.130431 2.772238 15 H 3.974297 2.769490 2.133417 3.498611 4.628077 16 H 4.492758 3.499761 2.131372 2.799975 4.270382 17 S 2.668419 1.873798 2.676238 3.060786 2.680035 18 O 3.892809 2.697710 2.978643 3.502723 3.601676 19 O 2.873058 2.690071 2.925259 2.402866 1.443419 6 7 8 9 10 6 C 0.000000 7 H 2.158738 0.000000 8 H 3.366098 2.465831 0.000000 9 H 2.213143 4.341055 4.853668 0.000000 10 H 1.079839 2.603918 4.326065 2.491705 0.000000 11 C 3.568306 5.067752 4.662631 2.700779 4.212442 12 C 4.126153 4.262159 2.654060 4.689530 5.100014 13 H 4.459792 5.688004 4.988365 3.782491 5.139768 14 H 3.931554 5.711224 5.588779 2.510057 4.365213 15 H 4.772321 4.434343 2.470105 5.614018 5.755785 16 H 4.817367 5.198655 3.734826 5.016047 5.726806 17 S 3.013120 3.472511 2.486956 3.581975 3.978015 18 O 4.263598 4.697045 3.028512 4.421288 5.278861 19 O 2.389659 3.876081 3.687072 2.010229 3.171564 11 12 13 14 15 11 C 0.000000 12 C 3.031967 0.000000 13 H 1.081933 2.831641 0.000000 14 H 1.081036 4.112183 1.803953 0.000000 15 H 4.111641 1.080011 3.867119 5.191618 0.000000 16 H 2.824117 1.080987 2.253392 3.862297 1.801303 17 S 4.267272 3.677758 4.926685 4.896556 4.017593 18 O 4.458297 3.548289 4.888043 5.154898 3.788718 19 O 3.416829 4.148478 4.327237 3.718648 4.844243 16 17 18 19 16 H 0.000000 17 S 4.525332 0.000000 18 O 4.241813 1.452223 0.000000 19 O 4.750243 1.710362 2.599646 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321098 -0.998475 1.700274 2 6 0 0.474338 0.385214 1.161530 3 6 0 -0.816266 0.857264 0.535351 4 6 0 -1.401708 -0.144893 -0.391658 5 6 0 -0.517697 -1.384203 -0.528762 6 6 0 -0.198817 -1.903875 0.856237 7 1 0 0.617925 -1.193916 2.724134 8 1 0 0.883946 1.111129 1.889676 9 1 0 -0.907021 -2.151365 -1.225877 10 1 0 -0.394390 -2.941832 1.080845 11 6 0 -2.555486 -0.019400 -1.048409 12 6 0 -1.335504 2.062031 0.787922 13 1 0 -3.196159 0.848754 -0.968242 14 1 0 -2.945376 -0.772182 -1.719187 15 1 0 -0.883801 2.780857 1.455513 16 1 0 -2.245028 2.425526 0.330571 17 16 0 1.639220 0.188919 -0.292993 18 8 0 1.654978 1.446064 -1.019828 19 8 0 0.722852 -0.977520 -1.144479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3676559 1.1157440 0.9612808 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6792100702 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\WLT_exercise 3_other DA_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.010338 -0.001281 -0.013926 Ang= -1.99 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) = -0.321998366067E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000753679 0.000181052 0.000366813 2 6 -0.000709868 0.000895978 0.000195255 3 6 -0.001006715 0.000205743 -0.000336482 4 6 0.000503420 0.000281432 0.000516775 5 6 -0.000462998 0.000860058 -0.001824139 6 6 0.000045491 0.000267987 0.000797646 7 1 0.000177894 -0.000250256 -0.000458318 8 1 0.000226095 -0.001083127 -0.000147327 9 1 -0.000503561 -0.000470493 -0.000570068 10 1 0.000451691 0.000045338 -0.000000486 11 6 0.000440081 0.000148136 0.000795852 12 6 -0.000036697 -0.000740081 0.000128323 13 1 0.000161376 0.000054875 -0.000089693 14 1 0.000111683 0.000059294 -0.000219543 15 1 -0.000007968 -0.000126004 0.000049469 16 1 0.000150420 -0.000027069 0.000001746 17 16 0.001119885 -0.003230548 0.000338915 18 8 -0.000584956 0.002331340 -0.002225227 19 8 0.000678405 0.000596346 0.002680490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003230548 RMS 0.000873486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003237476 RMS 0.000491108 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -6.55D-04 DEPred=-5.85D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 2.4000D+00 8.0979D-01 Trust test= 1.12D+00 RLast= 2.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00614 0.00953 0.01049 0.01278 0.01612 Eigenvalues --- 0.01829 0.02040 0.02940 0.02942 0.02999 Eigenvalues --- 0.03014 0.04813 0.05141 0.06240 0.07102 Eigenvalues --- 0.07806 0.08111 0.10816 0.11249 0.12357 Eigenvalues --- 0.14174 0.15928 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16037 0.18593 0.20502 0.23592 Eigenvalues --- 0.24955 0.25003 0.25444 0.26853 0.30860 Eigenvalues --- 0.31860 0.32804 0.33159 0.33419 0.35417 Eigenvalues --- 0.35796 0.35810 0.35914 0.35985 0.36033 Eigenvalues --- 0.36109 0.39959 0.54573 0.58456 0.62662 Eigenvalues --- 0.90802 RFO step: Lambda=-1.67242727D-04 EMin= 6.14203971D-03 Quartic linear search produced a step of 0.24251. Iteration 1 RMS(Cart)= 0.01805036 RMS(Int)= 0.00025004 Iteration 2 RMS(Cart)= 0.00022936 RMS(Int)= 0.00015392 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82090 -0.00014 -0.00083 -0.00125 -0.00215 2.81875 R2 2.53707 -0.00059 0.00095 -0.00042 0.00048 2.53755 R3 2.04806 -0.00042 0.00150 -0.00125 0.00025 2.04831 R4 2.85379 0.00018 0.00216 -0.00334 -0.00117 2.85262 R5 2.09148 -0.00096 0.00043 -0.00347 -0.00304 2.08844 R6 3.54096 0.00119 0.00593 0.00408 0.01007 3.55103 R7 2.80699 -0.00101 0.00100 -0.00484 -0.00390 2.80309 R8 2.52465 -0.00083 0.00038 -0.00242 -0.00205 2.52260 R9 2.88835 -0.00071 0.00100 -0.00651 -0.00556 2.88279 R10 2.51999 -0.00089 0.00045 -0.00249 -0.00204 2.51795 R11 2.85965 0.00050 -0.00076 0.00078 0.00004 2.85969 R12 2.09247 0.00073 -0.00110 0.00188 0.00078 2.09324 R13 2.72767 -0.00073 0.00540 -0.00239 0.00301 2.73068 R14 2.04060 -0.00004 0.00007 -0.00015 -0.00008 2.04052 R15 2.04456 -0.00006 0.00009 -0.00029 -0.00019 2.04437 R16 2.04286 -0.00002 0.00022 -0.00019 0.00003 2.04289 R17 2.04092 -0.00010 0.00017 -0.00043 -0.00025 2.04067 R18 2.04277 -0.00014 0.00020 -0.00052 -0.00033 2.04244 R19 2.74430 0.00324 0.00015 0.00350 0.00365 2.74795 R20 3.23212 -0.00098 -0.00395 -0.00562 -0.00946 3.22266 A1 2.02414 0.00013 0.00140 0.00065 0.00189 2.02603 A2 2.07144 0.00003 0.00166 0.00013 0.00185 2.07329 A3 2.18752 -0.00015 -0.00305 -0.00068 -0.00367 2.18385 A4 1.93014 -0.00016 -0.00117 -0.00246 -0.00346 1.92668 A5 1.99163 -0.00022 -0.00096 -0.00135 -0.00232 1.98931 A6 1.82024 -0.00006 0.00551 0.00312 0.00835 1.82859 A7 1.96499 0.00026 0.00265 0.00344 0.00603 1.97102 A8 1.81539 0.00039 -0.00704 0.00073 -0.00635 1.80905 A9 1.92765 -0.00018 0.00067 -0.00340 -0.00251 1.92514 A10 1.96569 -0.00029 0.00001 -0.00166 -0.00179 1.96390 A11 2.13606 0.00051 -0.00041 0.00223 0.00189 2.13795 A12 2.18121 -0.00023 0.00037 -0.00049 -0.00006 2.18116 A13 1.95527 0.00043 0.00047 0.00392 0.00417 1.95943 A14 2.19552 -0.00042 0.00019 -0.00258 -0.00228 2.19324 A15 2.13240 -0.00002 -0.00066 -0.00134 -0.00189 2.13051 A16 1.89465 -0.00017 0.00076 -0.00006 0.00088 1.89553 A17 1.99861 -0.00009 0.00133 -0.00258 -0.00125 1.99736 A18 1.88273 0.00031 0.00398 0.00445 0.00816 1.89089 A19 1.99585 0.00025 0.00161 0.00431 0.00579 2.00164 A20 1.88185 -0.00041 -0.00427 -0.00758 -0.01194 1.86991 A21 1.80168 0.00010 -0.00378 0.00114 -0.00240 1.79928 A22 2.01021 -0.00027 -0.00032 -0.00178 -0.00222 2.00798 A23 2.19889 -0.00005 -0.00108 -0.00017 -0.00126 2.19762 A24 2.07407 0.00032 0.00139 0.00184 0.00321 2.07729 A25 2.15479 -0.00013 0.00023 -0.00096 -0.00075 2.15404 A26 2.15569 0.00005 -0.00002 0.00017 0.00013 2.15582 A27 1.97270 0.00008 -0.00018 0.00073 0.00053 1.97322 A28 2.15857 -0.00006 -0.00007 -0.00055 -0.00062 2.15795 A29 2.15347 0.00000 0.00015 -0.00011 0.00003 2.15350 A30 1.97101 0.00006 -0.00007 0.00066 0.00059 1.97160 A31 1.88028 -0.00023 -0.00335 -0.00399 -0.00724 1.87304 A32 1.69594 -0.00078 0.00177 -0.00364 -0.00256 1.69338 A33 1.92519 0.00056 0.00037 0.00530 0.00584 1.93103 A34 2.02668 0.00095 -0.00011 0.00508 0.00404 2.03072 D1 0.88209 0.00020 -0.00124 -0.00076 -0.00193 0.88016 D2 3.11860 0.00024 0.00059 0.00072 0.00144 3.12003 D3 -1.05982 -0.00015 0.00453 -0.00213 0.00264 -1.05718 D4 -2.24605 -0.00002 -0.00171 -0.00803 -0.00980 -2.25585 D5 -0.00954 0.00001 0.00012 -0.00654 -0.00643 -0.01597 D6 2.09523 -0.00038 0.00407 -0.00939 -0.00523 2.09000 D7 0.02573 -0.00005 0.00202 0.00582 0.00778 0.03351 D8 -3.12302 -0.00021 0.00103 -0.01236 -0.01146 -3.13448 D9 -3.13033 0.00019 0.00257 0.01364 0.01626 -3.11408 D10 0.00411 0.00003 0.00158 -0.00454 -0.00298 0.00113 D11 -0.84132 -0.00031 -0.00237 -0.01054 -0.01295 -0.85428 D12 2.32176 -0.00023 -0.00046 -0.01486 -0.01529 2.30647 D13 -3.09225 -0.00008 -0.00226 -0.00946 -0.01183 -3.10408 D14 0.07083 -0.00001 -0.00035 -0.01378 -0.01417 0.05666 D15 1.10371 -0.00025 -0.00011 -0.00763 -0.00800 1.09571 D16 -2.01639 -0.00017 0.00181 -0.01194 -0.01034 -2.02673 D17 2.96700 0.00026 -0.01700 -0.01016 -0.02723 2.93977 D18 0.97657 0.00004 -0.01720 -0.01332 -0.03053 0.94605 D19 0.94327 0.00030 -0.01516 -0.00898 -0.02414 0.91912 D20 -1.04716 0.00009 -0.01537 -0.01215 -0.02744 -1.07460 D21 -1.16914 -0.00014 -0.01450 -0.01173 -0.02630 -1.19543 D22 3.12362 -0.00036 -0.01470 -0.01490 -0.02959 3.09403 D23 -0.04378 0.00011 0.00499 0.01367 0.01863 -0.02515 D24 3.09968 0.00022 0.00538 0.01137 0.01680 3.11648 D25 3.07566 0.00004 0.00302 0.01816 0.02107 3.09673 D26 -0.06407 0.00015 0.00340 0.01586 0.01924 -0.04483 D27 -0.00767 -0.00010 -0.00220 0.00076 -0.00148 -0.00915 D28 3.11485 -0.00009 -0.00193 0.00052 -0.00145 3.11340 D29 -3.12505 -0.00001 -0.00004 -0.00410 -0.00410 -3.12915 D30 -0.00253 -0.00001 0.00023 -0.00434 -0.00407 -0.00660 D31 0.90634 0.00007 -0.00366 -0.00818 -0.01177 0.89457 D32 -3.12304 0.00020 0.00021 -0.00444 -0.00413 -3.12717 D33 -1.12838 0.00048 -0.00115 -0.00160 -0.00251 -1.13089 D34 -2.23705 -0.00003 -0.00402 -0.00598 -0.01001 -2.24706 D35 0.01676 0.00010 -0.00016 -0.00223 -0.00237 0.01439 D36 2.01142 0.00037 -0.00152 0.00061 -0.00076 2.01066 D37 -0.00002 0.00007 -0.00036 0.00674 0.00634 0.00631 D38 3.13662 -0.00027 0.00258 -0.00769 -0.00516 3.13146 D39 -3.13957 0.00019 0.00006 0.00422 0.00433 -3.13524 D40 -0.00293 -0.00016 0.00300 -0.01021 -0.00717 -0.01009 D41 -0.92755 -0.00001 -0.00032 -0.00138 -0.00173 -0.92928 D42 2.22065 0.00014 0.00060 0.01543 0.01610 2.23675 D43 3.10029 0.00006 -0.00403 -0.00128 -0.00546 3.09483 D44 -0.03470 0.00020 -0.00311 0.01552 0.01238 -0.02232 D45 1.10773 0.00005 0.00250 -0.00023 0.00195 1.10967 D46 -2.02726 0.00020 0.00341 0.01658 0.01978 -2.00748 D47 1.05314 -0.00059 -0.01872 -0.02217 -0.04096 1.01218 D48 -0.98989 -0.00034 -0.01950 -0.02044 -0.03993 -1.02983 D49 -3.10817 -0.00049 -0.01724 -0.02243 -0.03979 3.13522 D50 0.00111 0.00027 0.02371 0.02327 0.04686 0.04797 D51 -1.95285 0.00072 0.02650 0.02781 0.05436 -1.89849 Item Value Threshold Converged? Maximum Force 0.003237 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.092891 0.001800 NO RMS Displacement 0.018094 0.001200 NO Predicted change in Energy=-1.077920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523511 -0.192498 1.886757 2 6 0 0.418958 0.884153 0.859712 3 6 0 -0.958821 0.890674 0.242945 4 6 0 -1.393623 -0.459571 -0.190718 5 6 0 -0.325800 -1.519450 0.061442 6 6 0 0.126352 -1.416140 1.501899 7 1 0 0.900572 0.059904 2.871134 8 1 0 0.734338 1.880334 1.219607 9 1 0 -0.607832 -2.540382 -0.262817 10 1 0 0.128099 -2.304730 2.115388 11 6 0 -2.570073 -0.757472 -0.740822 12 6 0 -1.673519 2.008529 0.096054 13 1 0 -3.340285 -0.022902 -0.934573 14 1 0 -2.847807 -1.754544 -1.052878 15 1 0 -1.330895 2.983259 0.410134 16 1 0 -2.650200 2.033591 -0.366141 17 16 0 1.530831 0.316183 -0.544659 18 8 0 1.261039 1.176657 -1.685432 19 8 0 0.819063 -1.217513 -0.766921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491620 0.000000 3 C 2.464282 1.509542 0.000000 4 C 2.839477 2.488865 1.483334 0.000000 5 C 2.411204 2.639925 2.498470 1.525507 0.000000 6 C 1.342814 2.406111 2.843230 2.467853 1.513285 7 H 1.083919 2.226468 3.324891 3.861104 3.448582 8 H 2.187731 1.105154 2.190909 3.463003 3.744832 9 H 3.378338 3.747240 3.485848 2.225407 1.107695 10 H 2.161052 3.439520 3.859799 3.322405 2.245303 11 C 4.098003 3.767087 2.506056 1.332439 2.502199 12 C 3.588604 2.495166 1.334905 2.500420 3.776795 13 H 4.787231 4.263111 2.809367 2.129201 3.509818 14 H 4.737850 4.614377 3.499229 2.129536 2.767218 15 H 3.962911 2.769539 2.131972 3.495431 4.626682 16 H 4.483689 3.499094 2.130261 2.797431 4.267290 17 S 2.680529 1.879125 2.673710 3.046227 2.680296 18 O 3.896032 2.696742 2.954353 3.458127 3.583102 19 O 2.860073 2.687568 2.936861 2.408830 1.445013 6 7 8 9 10 6 C 0.000000 7 H 2.157064 0.000000 8 H 3.363937 2.463563 0.000000 9 H 2.217470 4.342628 4.851982 0.000000 10 H 1.079798 2.599877 4.322581 2.500597 0.000000 11 C 3.568522 5.075402 4.660518 2.694002 4.222804 12 C 4.116345 4.257248 2.660184 4.685837 5.091929 13 H 4.460390 5.698696 4.986517 3.775614 5.151572 14 H 3.935356 5.721926 5.586437 2.501845 4.381396 15 H 4.761326 4.425152 2.477272 5.611265 5.744509 16 H 4.806190 5.194553 3.740746 5.010307 5.718213 17 S 3.026863 3.482894 2.488695 3.579564 3.989072 18 O 4.262533 4.705249 3.035099 4.396919 5.277295 19 O 2.380514 3.856668 3.681050 2.010008 3.157084 11 12 13 14 15 11 C 0.000000 12 C 3.025712 0.000000 13 H 1.081832 2.822590 0.000000 14 H 1.081049 4.106058 1.804194 0.000000 15 H 4.105281 1.079878 3.857835 5.185383 0.000000 16 H 2.817240 1.080814 2.242430 3.854948 1.801400 17 S 4.243657 3.680001 4.898447 4.870181 4.026711 18 O 4.394379 3.532327 4.814033 5.086716 3.791217 19 O 3.420316 4.167138 4.330748 3.717003 4.863565 16 17 18 19 16 H 0.000000 17 S 4.523536 0.000000 18 O 4.215763 1.454155 0.000000 19 O 4.771382 1.705356 2.602125 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337010 -1.004735 1.697086 2 6 0 0.466930 0.384263 1.169131 3 6 0 -0.832307 0.833589 0.545587 4 6 0 -1.384992 -0.167185 -0.399542 5 6 0 -0.485455 -1.391651 -0.536242 6 6 0 -0.167739 -1.914300 0.847928 7 1 0 0.643690 -1.206365 2.716975 8 1 0 0.865425 1.108219 1.902926 9 1 0 -0.857558 -2.156802 -1.245518 10 1 0 -0.335455 -2.958727 1.064745 11 6 0 -2.529358 -0.051409 -1.072161 12 6 0 -1.386333 2.017411 0.816862 13 1 0 -3.180696 0.809023 -0.996167 14 1 0 -2.895484 -0.800091 -1.760706 15 1 0 -0.959069 2.735120 1.501314 16 1 0 -2.302373 2.364087 0.359864 17 16 0 1.633133 0.232570 -0.296498 18 8 0 1.584483 1.492682 -1.020594 19 8 0 0.763624 -0.974116 -1.130825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3608764 1.1224367 0.9677150 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9132315549 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\WLT_exercise 3_other DA_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.003815 0.001201 -0.011478 Ang= -1.39 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) = -0.323213093271E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073504 -0.000523737 0.000589269 2 6 0.000068990 0.000483580 -0.000389507 3 6 0.000005496 0.000506349 0.000131186 4 6 0.000506419 0.000088517 0.000266033 5 6 0.000842579 -0.000474056 -0.000914636 6 6 0.000647642 -0.000100480 0.000614688 7 1 -0.000127649 0.000033888 -0.000411990 8 1 0.000129380 -0.000335185 -0.000200297 9 1 -0.000344766 -0.000435832 -0.000082895 10 1 -0.000046702 0.000077748 -0.000054729 11 6 -0.000930349 -0.000248728 -0.000751234 12 6 -0.000607200 0.000608897 0.000036129 13 1 -0.000156405 0.000031224 0.000099824 14 1 -0.000101908 -0.000032125 -0.000012332 15 1 -0.000007187 0.000031483 -0.000004538 16 1 -0.000010415 0.000053013 0.000023805 17 16 0.000264115 -0.001680163 0.000643235 18 8 -0.000111690 0.001333555 -0.001085360 19 8 -0.000093853 0.000582052 0.001503349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680163 RMS 0.000530720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001661289 RMS 0.000336405 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.21D-04 DEPred=-1.08D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.4000D+00 4.2161D-01 Trust test= 1.13D+00 RLast= 1.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00515 0.00994 0.01069 0.01293 0.01607 Eigenvalues --- 0.01833 0.02029 0.02940 0.02942 0.03001 Eigenvalues --- 0.03063 0.04832 0.05144 0.06145 0.06817 Eigenvalues --- 0.07828 0.08147 0.10794 0.11302 0.12244 Eigenvalues --- 0.14194 0.15984 0.16000 0.16000 0.16010 Eigenvalues --- 0.16021 0.16033 0.18574 0.20637 0.23587 Eigenvalues --- 0.24967 0.25041 0.25247 0.26882 0.30831 Eigenvalues --- 0.32414 0.32998 0.33275 0.33549 0.35432 Eigenvalues --- 0.35694 0.35817 0.35888 0.35974 0.36018 Eigenvalues --- 0.36157 0.39644 0.54640 0.58460 0.66085 Eigenvalues --- 0.87981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.95913904D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13990 -0.13990 Iteration 1 RMS(Cart)= 0.00801469 RMS(Int)= 0.00003189 Iteration 2 RMS(Cart)= 0.00003401 RMS(Int)= 0.00001909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81875 0.00057 -0.00030 0.00190 0.00159 2.82035 R2 2.53755 -0.00020 0.00007 0.00036 0.00041 2.53796 R3 2.04831 -0.00041 0.00004 -0.00086 -0.00082 2.04749 R4 2.85262 0.00061 -0.00016 0.00104 0.00088 2.85350 R5 2.08844 -0.00033 -0.00043 -0.00085 -0.00127 2.08717 R6 3.55103 0.00011 0.00141 0.00096 0.00238 3.55341 R7 2.80309 0.00080 -0.00055 0.00253 0.00199 2.80508 R8 2.52260 0.00091 -0.00029 0.00120 0.00091 2.52351 R9 2.88279 0.00092 -0.00078 0.00337 0.00258 2.88537 R10 2.51795 0.00138 -0.00029 0.00210 0.00181 2.51976 R11 2.85969 0.00045 0.00001 0.00146 0.00146 2.86116 R12 2.09324 0.00051 0.00011 0.00114 0.00124 2.09448 R13 2.73068 -0.00064 0.00042 -0.00081 -0.00039 2.73029 R14 2.04052 -0.00010 -0.00001 -0.00028 -0.00030 2.04023 R15 2.04437 0.00011 -0.00003 0.00032 0.00029 2.04465 R16 2.04289 0.00006 0.00000 0.00015 0.00015 2.04304 R17 2.04067 0.00002 -0.00004 0.00006 0.00002 2.04069 R18 2.04244 0.00000 -0.00005 -0.00002 -0.00006 2.04238 R19 2.74795 0.00166 0.00051 0.00211 0.00262 2.75057 R20 3.22266 -0.00034 -0.00132 -0.00228 -0.00360 3.21906 A1 2.02603 0.00023 0.00026 0.00072 0.00097 2.02700 A2 2.07329 -0.00025 0.00026 -0.00092 -0.00066 2.07264 A3 2.18385 0.00002 -0.00051 0.00020 -0.00031 2.18354 A4 1.92668 0.00015 -0.00048 -0.00151 -0.00199 1.92469 A5 1.98931 -0.00002 -0.00032 -0.00013 -0.00045 1.98885 A6 1.82859 -0.00034 0.00117 -0.00022 0.00093 1.82952 A7 1.97102 -0.00010 0.00084 0.00060 0.00145 1.97247 A8 1.80905 0.00041 -0.00089 0.00326 0.00237 1.81141 A9 1.92514 -0.00008 -0.00035 -0.00178 -0.00211 1.92303 A10 1.96390 -0.00037 -0.00025 -0.00172 -0.00201 1.96189 A11 2.13795 0.00024 0.00026 0.00077 0.00105 2.13901 A12 2.18116 0.00013 -0.00001 0.00102 0.00103 2.18218 A13 1.95943 -0.00004 0.00058 0.00077 0.00131 1.96074 A14 2.19324 -0.00009 -0.00032 -0.00047 -0.00077 2.19247 A15 2.13051 0.00012 -0.00026 -0.00029 -0.00054 2.12997 A16 1.89553 0.00019 0.00012 0.00041 0.00055 1.89608 A17 1.99736 -0.00012 -0.00018 -0.00112 -0.00129 1.99607 A18 1.89089 0.00002 0.00114 0.00220 0.00330 1.89418 A19 2.00164 -0.00002 0.00081 0.00041 0.00121 2.00286 A20 1.86991 -0.00041 -0.00167 -0.00411 -0.00578 1.86414 A21 1.79928 0.00031 -0.00034 0.00215 0.00184 1.80112 A22 2.00798 -0.00020 -0.00031 -0.00086 -0.00119 2.00679 A23 2.19762 0.00012 -0.00018 0.00059 0.00041 2.19803 A24 2.07729 0.00008 0.00045 0.00034 0.00079 2.07808 A25 2.15404 -0.00001 -0.00010 -0.00004 -0.00015 2.15390 A26 2.15582 0.00009 0.00002 0.00054 0.00055 2.15637 A27 1.97322 -0.00008 0.00007 -0.00043 -0.00036 1.97287 A28 2.15795 -0.00001 -0.00009 -0.00017 -0.00026 2.15769 A29 2.15350 0.00006 0.00000 0.00040 0.00041 2.15391 A30 1.97160 -0.00005 0.00008 -0.00023 -0.00014 1.97146 A31 1.87304 -0.00015 -0.00101 -0.00106 -0.00206 1.87098 A32 1.69338 -0.00030 -0.00036 -0.00085 -0.00128 1.69210 A33 1.93103 0.00048 0.00082 0.00470 0.00551 1.93654 A34 2.03072 0.00067 0.00057 0.00216 0.00261 2.03334 D1 0.88016 0.00025 -0.00027 0.00300 0.00274 0.88290 D2 3.12003 0.00022 0.00020 0.00242 0.00264 3.12268 D3 -1.05718 -0.00012 0.00037 0.00001 0.00041 -1.05677 D4 -2.25585 0.00017 -0.00137 0.00417 0.00279 -2.25305 D5 -0.01597 0.00014 -0.00090 0.00359 0.00270 -0.01328 D6 2.09000 -0.00020 -0.00073 0.00118 0.00046 2.09047 D7 0.03351 -0.00004 0.00109 0.00060 0.00168 0.03518 D8 -3.13448 -0.00003 -0.00160 0.00354 0.00192 -3.13256 D9 -3.11408 0.00005 0.00227 -0.00066 0.00162 -3.11246 D10 0.00113 0.00006 -0.00042 0.00228 0.00186 0.00299 D11 -0.85428 -0.00005 -0.00181 -0.00647 -0.00827 -0.86255 D12 2.30647 -0.00003 -0.00214 -0.01064 -0.01277 2.29370 D13 -3.10408 -0.00006 -0.00165 -0.00551 -0.00717 -3.11125 D14 0.05666 -0.00004 -0.00198 -0.00969 -0.01167 0.04500 D15 1.09571 -0.00017 -0.00112 -0.00571 -0.00686 1.08885 D16 -2.02673 -0.00015 -0.00145 -0.00989 -0.01136 -2.03808 D17 2.93977 0.00040 -0.00381 -0.00004 -0.00385 2.93592 D18 0.94605 0.00005 -0.00427 -0.00450 -0.00875 0.93730 D19 0.91912 0.00020 -0.00338 0.00038 -0.00299 0.91614 D20 -1.07460 -0.00016 -0.00384 -0.00408 -0.00788 -1.08248 D21 -1.19543 0.00012 -0.00368 -0.00132 -0.00500 -1.20043 D22 3.09403 -0.00024 -0.00414 -0.00577 -0.00989 3.08414 D23 -0.02515 0.00015 0.00261 0.00754 0.01014 -0.01501 D24 3.11648 0.00016 0.00235 0.00689 0.00924 3.12572 D25 3.09673 0.00013 0.00295 0.01184 0.01477 3.11150 D26 -0.04483 0.00013 0.00269 0.01118 0.01387 -0.03096 D27 -0.00915 -0.00001 -0.00021 0.00233 0.00212 -0.00702 D28 3.11340 0.00000 -0.00020 0.00261 0.00241 3.11582 D29 -3.12915 0.00002 -0.00057 -0.00235 -0.00292 -3.13207 D30 -0.00660 0.00003 -0.00057 -0.00206 -0.00263 -0.00923 D31 0.89457 -0.00004 -0.00165 -0.00435 -0.00599 0.88858 D32 -3.12717 0.00000 -0.00058 -0.00434 -0.00491 -3.13207 D33 -1.13089 0.00033 -0.00035 -0.00089 -0.00122 -1.13211 D34 -2.24706 -0.00005 -0.00140 -0.00372 -0.00513 -2.25219 D35 0.01439 -0.00001 -0.00033 -0.00371 -0.00404 0.01035 D36 2.01066 0.00032 -0.00011 -0.00026 -0.00035 2.01031 D37 0.00631 -0.00013 0.00089 -0.00390 -0.00302 0.00329 D38 3.13146 0.00002 -0.00072 0.00216 0.00143 3.13289 D39 -3.13524 -0.00012 0.00061 -0.00462 -0.00401 -3.13925 D40 -0.01009 0.00003 -0.00100 0.00145 0.00045 -0.00964 D41 -0.92928 0.00002 -0.00024 0.00037 0.00013 -0.92916 D42 2.23675 0.00001 0.00225 -0.00236 -0.00010 2.23666 D43 3.09483 0.00003 -0.00076 0.00120 0.00042 3.09525 D44 -0.02232 0.00002 0.00173 -0.00153 0.00020 -0.02212 D45 1.10967 -0.00007 0.00027 0.00097 0.00120 1.11087 D46 -2.00748 -0.00008 0.00277 -0.00176 0.00098 -2.00650 D47 1.01218 -0.00013 -0.00573 -0.00814 -0.01391 0.99828 D48 -1.02983 -0.00015 -0.00559 -0.00758 -0.01318 -1.04300 D49 3.13522 -0.00009 -0.00557 -0.00724 -0.01283 3.12239 D50 0.04797 -0.00001 0.00656 0.00777 0.01432 0.06229 D51 -1.89849 0.00016 0.00760 0.00801 0.01563 -1.88285 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.030000 0.001800 NO RMS Displacement 0.008021 0.001200 NO Predicted change in Energy=-2.448555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524246 -0.189702 1.885442 2 6 0 0.421413 0.884823 0.854778 3 6 0 -0.958918 0.892378 0.242614 4 6 0 -1.391608 -0.458690 -0.194181 5 6 0 -0.325776 -1.521135 0.063807 6 6 0 0.124915 -1.414345 1.505282 7 1 0 0.901903 0.065375 2.868420 8 1 0 0.741160 1.880111 1.211205 9 1 0 -0.610666 -2.542468 -0.258939 10 1 0 0.123803 -2.300386 2.122175 11 6 0 -2.566236 -0.755705 -0.750942 12 6 0 -1.678555 2.009004 0.106506 13 1 0 -3.336069 -0.020762 -0.945641 14 1 0 -2.844012 -1.752490 -1.064153 15 1 0 -1.337544 2.982802 0.425234 16 1 0 -2.657751 2.033951 -0.350266 17 16 0 1.531645 0.311465 -0.550389 18 8 0 1.256168 1.168892 -1.693860 19 8 0 0.825789 -1.225038 -0.756981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492464 0.000000 3 C 2.463647 1.510005 0.000000 4 C 2.840367 2.488451 1.484384 0.000000 5 C 2.411142 2.640561 2.501577 1.526874 0.000000 6 C 1.343032 2.407746 2.844292 2.470080 1.514060 7 H 1.083483 2.226459 3.322867 3.861912 3.448197 8 H 2.187641 1.104481 2.191815 3.463207 3.744777 9 H 3.379630 3.748583 3.488696 2.226251 1.108353 10 H 2.161338 3.440992 3.859894 3.324729 2.246382 11 C 4.101458 3.767720 2.507350 1.333398 2.503869 12 C 3.584864 2.496710 1.335386 2.502452 3.780703 13 H 4.790156 4.263832 2.810093 2.130117 3.511690 14 H 4.742107 4.615270 3.500935 2.130785 2.768995 15 H 3.957682 2.771273 2.132271 3.497208 4.630308 16 H 4.479746 3.500554 2.130898 2.800132 4.271791 17 S 2.683150 1.880385 2.677540 3.043917 2.680610 18 O 3.897806 2.696862 2.955165 3.450910 3.581646 19 O 2.853988 2.685665 2.944116 2.412650 1.444807 6 7 8 9 10 6 C 0.000000 7 H 2.156717 0.000000 8 H 3.364473 2.462817 0.000000 9 H 2.219509 4.343856 4.852624 0.000000 10 H 1.079642 2.599836 4.322910 2.503549 0.000000 11 C 3.573044 5.079561 4.662233 2.694224 4.228138 12 C 4.114413 4.250250 2.663081 4.689331 5.087461 13 H 4.464023 5.702183 4.988898 3.776027 5.155472 14 H 3.940922 5.727272 5.588068 2.502053 4.388714 15 H 4.758171 4.415389 2.480865 5.614717 5.738224 16 H 4.803856 5.187135 3.743589 5.014230 5.712835 17 S 3.030362 3.485024 2.487716 3.580414 3.993293 18 O 4.264664 4.707192 3.034876 4.395254 5.280177 19 O 2.375899 3.848960 3.677345 2.011733 3.152570 11 12 13 14 15 11 C 0.000000 12 C 3.027673 0.000000 13 H 1.081985 2.823883 0.000000 14 H 1.081129 4.108231 1.804174 0.000000 15 H 4.107250 1.079889 3.859378 5.187553 0.000000 16 H 2.819768 1.080781 2.244199 3.857649 1.801296 17 S 4.239304 3.690330 4.895021 4.865207 4.039818 18 O 4.382230 3.543968 4.802473 5.073705 3.808959 19 O 3.424345 4.180475 4.336696 3.720215 4.876838 16 17 18 19 16 H 0.000000 17 S 4.534098 0.000000 18 O 4.227568 1.455539 0.000000 19 O 4.787637 1.703453 2.606505 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342213 -0.995583 1.700736 2 6 0 0.460962 0.393479 1.167958 3 6 0 -0.843536 0.827783 0.543632 4 6 0 -1.379515 -0.179555 -0.405785 5 6 0 -0.469140 -1.398650 -0.533732 6 6 0 -0.152202 -1.913663 0.854321 7 1 0 0.648213 -1.190129 2.721742 8 1 0 0.853406 1.122208 1.899271 9 1 0 -0.833304 -2.168915 -1.242621 10 1 0 -0.312339 -2.958218 1.075428 11 6 0 -2.519960 -0.073614 -1.088509 12 6 0 -1.417391 2.001254 0.820959 13 1 0 -3.180312 0.780455 -1.016450 14 1 0 -2.875282 -0.826081 -1.778713 15 1 0 -1.002635 2.721718 1.510211 16 1 0 -2.338409 2.335821 0.365022 17 16 0 1.632121 0.248734 -0.296038 18 8 0 1.566927 1.506674 -1.025374 19 8 0 0.782841 -0.977338 -1.118973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3581690 1.1213523 0.9678656 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8219737351 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\WLT_exercise 3_other DA_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001076 0.001530 -0.005266 Ang= 0.64 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) = -0.323495583521E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018288 -0.000504318 0.000087178 2 6 -0.000021523 -0.000137075 -0.000420452 3 6 -0.000046808 0.000110899 0.000024343 4 6 0.000156470 -0.000069301 -0.000099517 5 6 0.000386578 -0.000012067 -0.000342085 6 6 0.000151159 0.000339283 0.000307468 7 1 -0.000062407 0.000090207 -0.000229051 8 1 0.000066252 -0.000054673 -0.000115820 9 1 -0.000128997 -0.000026072 0.000043886 10 1 0.000011998 0.000049753 -0.000093634 11 6 0.000099892 0.000000307 0.000071289 12 6 -0.000109950 -0.000096011 0.000056949 13 1 0.000021485 0.000021347 0.000002279 14 1 0.000036084 0.000051405 -0.000038870 15 1 0.000025915 -0.000009428 -0.000030894 16 1 0.000026038 -0.000007359 0.000032626 17 16 -0.000222746 -0.000606100 0.000290869 18 8 0.000029084 0.000421799 -0.000119021 19 8 -0.000400235 0.000437404 0.000572455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606100 RMS 0.000211545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553971 RMS 0.000122706 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.82D-05 DEPred=-2.45D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 2.4000D+00 1.5981D-01 Trust test= 1.15D+00 RLast= 5.33D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00459 0.01047 0.01095 0.01299 0.01656 Eigenvalues --- 0.01836 0.02031 0.02940 0.02949 0.02988 Eigenvalues --- 0.03097 0.04805 0.05129 0.05887 0.06747 Eigenvalues --- 0.07854 0.08163 0.10582 0.11295 0.11715 Eigenvalues --- 0.14151 0.15911 0.15994 0.16000 0.16002 Eigenvalues --- 0.16015 0.16053 0.18019 0.20496 0.23457 Eigenvalues --- 0.24985 0.24987 0.25156 0.26924 0.30805 Eigenvalues --- 0.32502 0.33163 0.33330 0.33696 0.34073 Eigenvalues --- 0.35590 0.35815 0.35862 0.35944 0.36003 Eigenvalues --- 0.36075 0.41006 0.55381 0.58490 0.68992 Eigenvalues --- 0.86537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.41338489D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17401 -0.15566 -0.01835 Iteration 1 RMS(Cart)= 0.00479380 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82035 0.00005 0.00024 0.00017 0.00041 2.82076 R2 2.53796 -0.00045 0.00008 -0.00070 -0.00062 2.53734 R3 2.04749 -0.00021 -0.00014 -0.00061 -0.00075 2.04674 R4 2.85350 -0.00008 0.00013 -0.00023 -0.00010 2.85340 R5 2.08717 -0.00007 -0.00028 -0.00007 -0.00035 2.08682 R6 3.55341 -0.00039 0.00060 -0.00144 -0.00084 3.55258 R7 2.80508 -0.00014 0.00027 -0.00040 -0.00012 2.80496 R8 2.52351 -0.00007 0.00012 -0.00018 -0.00006 2.52345 R9 2.88537 -0.00017 0.00035 -0.00064 -0.00029 2.88508 R10 2.51976 -0.00017 0.00028 -0.00039 -0.00012 2.51964 R11 2.86116 0.00004 0.00026 0.00071 0.00097 2.86212 R12 2.09448 0.00004 0.00023 0.00013 0.00036 2.09484 R13 2.73029 -0.00055 -0.00001 -0.00167 -0.00168 2.72861 R14 2.04023 -0.00009 -0.00005 -0.00026 -0.00031 2.03992 R15 2.04465 0.00000 0.00005 -0.00002 0.00003 2.04469 R16 2.04304 -0.00005 0.00003 -0.00016 -0.00013 2.04291 R17 2.04069 -0.00001 0.00000 -0.00004 -0.00004 2.04066 R18 2.04238 -0.00004 -0.00002 -0.00012 -0.00014 2.04224 R19 2.75057 0.00034 0.00052 0.00034 0.00086 2.75143 R20 3.21906 -0.00032 -0.00080 -0.00093 -0.00173 3.21733 A1 2.02700 0.00008 0.00020 -0.00033 -0.00013 2.02687 A2 2.07264 -0.00019 -0.00008 -0.00091 -0.00099 2.07164 A3 2.18354 0.00011 -0.00012 0.00124 0.00112 2.18466 A4 1.92469 0.00004 -0.00041 -0.00045 -0.00086 1.92383 A5 1.98885 -0.00002 -0.00012 0.00017 0.00004 1.98890 A6 1.82952 -0.00003 0.00031 -0.00057 -0.00026 1.82926 A7 1.97247 0.00001 0.00036 0.00006 0.00043 1.97290 A8 1.81141 0.00008 0.00030 0.00207 0.00237 1.81378 A9 1.92303 -0.00008 -0.00041 -0.00118 -0.00159 1.92144 A10 1.96189 -0.00014 -0.00038 -0.00049 -0.00089 1.96101 A11 2.13901 0.00015 0.00022 0.00063 0.00086 2.13986 A12 2.18218 -0.00001 0.00018 -0.00014 0.00005 2.18223 A13 1.96074 0.00005 0.00030 0.00025 0.00054 1.96128 A14 2.19247 -0.00009 -0.00018 -0.00042 -0.00059 2.19189 A15 2.12997 0.00004 -0.00013 0.00017 0.00005 2.13002 A16 1.89608 0.00008 0.00011 0.00053 0.00064 1.89672 A17 1.99607 -0.00006 -0.00025 -0.00077 -0.00101 1.99506 A18 1.89418 -0.00012 0.00072 -0.00141 -0.00069 1.89349 A19 2.00286 -0.00001 0.00032 -0.00021 0.00010 2.00296 A20 1.86414 -0.00004 -0.00122 0.00049 -0.00073 1.86341 A21 1.80112 0.00013 0.00028 0.00137 0.00165 1.80277 A22 2.00679 -0.00010 -0.00025 -0.00013 -0.00038 2.00641 A23 2.19803 0.00009 0.00005 0.00040 0.00045 2.19848 A24 2.07808 0.00001 0.00020 -0.00031 -0.00011 2.07797 A25 2.15390 -0.00004 -0.00004 -0.00026 -0.00030 2.15360 A26 2.15637 0.00002 0.00010 0.00008 0.00018 2.15655 A27 1.97287 0.00002 -0.00005 0.00016 0.00010 1.97297 A28 2.15769 -0.00002 -0.00006 -0.00013 -0.00019 2.15750 A29 2.15391 0.00001 0.00007 0.00002 0.00009 2.15400 A30 1.97146 0.00001 -0.00001 0.00010 0.00009 1.97155 A31 1.87098 -0.00017 -0.00049 -0.00062 -0.00110 1.86988 A32 1.69210 -0.00016 -0.00027 -0.00037 -0.00065 1.69145 A33 1.93654 0.00025 0.00107 0.00220 0.00326 1.93980 A34 2.03334 0.00025 0.00053 0.00069 0.00119 2.03453 D1 0.88290 0.00005 0.00044 0.00051 0.00096 0.88386 D2 3.12268 0.00007 0.00049 0.00035 0.00084 3.12352 D3 -1.05677 -0.00005 0.00012 -0.00139 -0.00127 -1.05803 D4 -2.25305 0.00003 0.00031 0.00075 0.00105 -2.25200 D5 -0.01328 0.00006 0.00035 0.00058 0.00093 -0.01234 D6 2.09047 -0.00007 -0.00002 -0.00116 -0.00117 2.08929 D7 0.03518 0.00000 0.00043 0.00100 0.00143 0.03662 D8 -3.13256 -0.00003 0.00012 -0.00077 -0.00065 -3.13321 D9 -3.11246 0.00001 0.00058 0.00075 0.00133 -3.11113 D10 0.00299 -0.00001 0.00027 -0.00103 -0.00076 0.00223 D11 -0.86255 -0.00003 -0.00168 -0.00356 -0.00524 -0.86779 D12 2.29370 -0.00002 -0.00250 -0.00421 -0.00671 2.28699 D13 -3.11125 -0.00004 -0.00146 -0.00346 -0.00492 -3.11617 D14 0.04500 -0.00003 -0.00229 -0.00411 -0.00640 0.03860 D15 1.08885 -0.00001 -0.00134 -0.00337 -0.00471 1.08414 D16 -2.03808 0.00000 -0.00217 -0.00401 -0.00618 -2.04427 D17 2.93592 0.00020 -0.00117 0.00408 0.00291 2.93883 D18 0.93730 0.00004 -0.00208 0.00202 -0.00006 0.93724 D19 0.91614 0.00014 -0.00096 0.00395 0.00299 0.91912 D20 -1.08248 -0.00002 -0.00188 0.00189 0.00002 -1.08246 D21 -1.20043 0.00012 -0.00135 0.00328 0.00193 -1.19850 D22 3.08414 -0.00004 -0.00226 0.00122 -0.00104 3.08309 D23 -0.01501 0.00008 0.00211 0.00426 0.00637 -0.00864 D24 3.12572 0.00008 0.00192 0.00539 0.00731 3.13303 D25 3.11150 0.00007 0.00296 0.00494 0.00789 3.11939 D26 -0.03096 0.00007 0.00277 0.00607 0.00883 -0.02213 D27 -0.00702 0.00003 0.00034 0.00156 0.00191 -0.00512 D28 3.11582 0.00001 0.00039 0.00091 0.00130 3.11712 D29 -3.13207 0.00004 -0.00058 0.00083 0.00025 -3.13182 D30 -0.00923 0.00002 -0.00053 0.00018 -0.00036 -0.00959 D31 0.88858 -0.00003 -0.00126 -0.00278 -0.00404 0.88454 D32 -3.13207 -0.00002 -0.00093 -0.00324 -0.00417 -3.13624 D33 -1.13211 0.00003 -0.00026 -0.00290 -0.00315 -1.13527 D34 -2.25219 -0.00003 -0.00108 -0.00386 -0.00494 -2.25713 D35 0.01035 -0.00001 -0.00075 -0.00432 -0.00507 0.00528 D36 2.01031 0.00004 -0.00008 -0.00398 -0.00406 2.00626 D37 0.00329 0.00001 -0.00041 -0.00014 -0.00055 0.00274 D38 3.13289 -0.00005 0.00015 -0.00226 -0.00211 3.13078 D39 -3.13925 0.00001 -0.00062 0.00109 0.00047 -3.13877 D40 -0.00964 -0.00005 -0.00005 -0.00103 -0.00108 -0.01073 D41 -0.92916 0.00002 -0.00001 -0.00018 -0.00019 -0.92934 D42 2.23666 0.00004 0.00028 0.00146 0.00174 2.23839 D43 3.09525 0.00003 -0.00003 0.00059 0.00056 3.09581 D44 -0.02212 0.00005 0.00026 0.00222 0.00248 -0.01964 D45 1.11087 -0.00010 0.00024 -0.00129 -0.00105 1.10982 D46 -2.00650 -0.00008 0.00053 0.00034 0.00087 -2.00563 D47 0.99828 0.00005 -0.00317 0.00209 -0.00109 0.99719 D48 -1.04300 0.00004 -0.00303 0.00192 -0.00111 -1.04411 D49 3.12239 -0.00001 -0.00296 0.00126 -0.00171 3.12068 D50 0.06229 -0.00008 0.00335 -0.00217 0.00119 0.06348 D51 -1.88285 0.00011 0.00372 -0.00193 0.00179 -1.88106 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.018773 0.001800 NO RMS Displacement 0.004794 0.001200 NO Predicted change in Energy=-5.569627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525533 -0.188035 1.884644 2 6 0 0.422418 0.884531 0.851655 3 6 0 -0.959533 0.892301 0.243291 4 6 0 -1.391096 -0.458575 -0.194991 5 6 0 -0.326940 -1.521748 0.065988 6 6 0 0.124220 -1.412656 1.507681 7 1 0 0.904881 0.069666 2.865850 8 1 0 0.744625 1.879890 1.205084 9 1 0 -0.614247 -2.543299 -0.254569 10 1 0 0.123278 -2.297673 2.125757 11 6 0 -2.563753 -0.754345 -0.756402 12 6 0 -1.681982 2.007733 0.112730 13 1 0 -3.332065 -0.018443 -0.953556 14 1 0 -2.840726 -1.750362 -1.072516 15 1 0 -1.341448 2.981400 0.432301 16 1 0 -2.662839 2.031904 -0.340332 17 16 0 1.531471 0.307624 -0.552397 18 8 0 1.257531 1.166200 -1.695957 19 8 0 0.824579 -1.228031 -0.754151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492680 0.000000 3 C 2.463044 1.509953 0.000000 4 C 2.841045 2.487616 1.484320 0.000000 5 C 2.411018 2.639884 2.501848 1.526720 0.000000 6 C 1.342702 2.407563 2.843595 2.470940 1.514571 7 H 1.083089 2.225704 3.321233 3.862551 3.448073 8 H 2.187720 1.104296 2.191924 3.462648 3.743919 9 H 3.379733 3.748123 3.488616 2.225560 1.108544 10 H 2.161138 3.440819 3.859028 3.325881 2.246643 11 C 4.103598 3.766826 2.506861 1.333336 2.503710 12 C 3.582485 2.497217 1.335352 2.502395 3.780947 13 H 4.792203 4.262663 2.809058 2.129906 3.511435 14 H 4.745246 4.614456 3.500558 2.130772 2.769038 15 H 3.954774 2.771993 2.132116 3.497055 4.630524 16 H 4.477093 3.500873 2.130859 2.800168 4.271997 17 S 2.682677 1.879942 2.679565 3.042400 2.680055 18 O 3.897496 2.695752 2.958222 3.450799 3.583303 19 O 2.852062 2.683890 2.945125 2.411211 1.443917 6 7 8 9 10 6 C 0.000000 7 H 2.156695 0.000000 8 H 3.364123 2.461857 0.000000 9 H 2.220183 4.344232 4.851982 0.000000 10 H 1.079479 2.600564 4.322701 2.504042 0.000000 11 C 3.575562 5.082433 4.661757 2.693096 4.231884 12 C 4.111850 4.245897 2.664207 4.689015 5.084069 13 H 4.466255 5.705028 4.988266 3.774920 5.159114 14 H 3.944917 5.731736 5.587569 2.500998 4.394749 15 H 4.755245 4.409802 2.482381 5.614528 5.734268 16 H 4.800817 5.182529 3.744626 5.013638 5.708702 17 S 3.030452 3.483339 2.485938 3.580583 3.992879 18 O 4.265933 4.704979 3.031248 4.397902 5.281140 19 O 2.374968 3.846411 3.674802 2.012395 3.151163 11 12 13 14 15 11 C 0.000000 12 C 3.026877 0.000000 13 H 1.082001 2.822256 0.000000 14 H 1.081061 4.107405 1.804193 0.000000 15 H 4.106439 1.079869 3.857748 5.186703 0.000000 16 H 2.818885 1.080708 2.242282 3.856588 1.801272 17 S 4.235593 3.695814 4.890934 4.860240 4.046279 18 O 4.378751 3.552500 4.797805 5.068602 3.818262 19 O 3.421283 4.183838 4.333654 3.715999 4.880436 16 17 18 19 16 H 0.000000 17 S 4.539862 0.000000 18 O 4.237506 1.455996 0.000000 19 O 4.791712 1.702538 2.608982 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345832 -0.990944 1.702175 2 6 0 0.458908 0.397558 1.166105 3 6 0 -0.848550 0.824778 0.543213 4 6 0 -1.377379 -0.184717 -0.407820 5 6 0 -0.463429 -1.401374 -0.531578 6 6 0 -0.145531 -1.912473 0.858258 7 1 0 0.653336 -1.180885 2.723177 8 1 0 0.849774 1.129184 1.895088 9 1 0 -0.825759 -2.174233 -1.238880 10 1 0 -0.301176 -2.957182 1.081041 11 6 0 -2.514755 -0.081478 -1.095937 12 6 0 -1.431474 1.992968 0.823741 13 1 0 -3.177160 0.771277 -1.026984 14 1 0 -2.864561 -0.834089 -1.788689 15 1 0 -1.021501 2.715164 1.514011 16 1 0 -2.355396 2.321357 0.369363 17 16 0 1.631173 0.253949 -0.296548 18 8 0 1.563092 1.512178 -1.026035 19 8 0 0.787151 -0.977139 -1.115502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3578521 1.1207256 0.9683233 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8256047044 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\WLT_exercise 3_other DA_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000411 0.000548 -0.002040 Ang= 0.25 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) = -0.323565717017E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007689 -0.000117457 0.000046904 2 6 0.000038431 -0.000067840 -0.000261452 3 6 0.000068777 0.000041120 0.000005623 4 6 -0.000000595 -0.000022310 -0.000017073 5 6 0.000010585 -0.000079972 0.000113197 6 6 0.000046006 0.000002367 -0.000041064 7 1 -0.000017898 0.000059954 -0.000011199 8 1 0.000009385 0.000076714 -0.000026458 9 1 0.000017756 0.000033661 0.000074064 10 1 -0.000031506 -0.000002097 -0.000041687 11 6 0.000035413 0.000004191 -0.000057500 12 6 0.000010177 -0.000057639 0.000020958 13 1 -0.000005794 0.000010955 -0.000001909 14 1 0.000000527 0.000006987 0.000009629 15 1 0.000014581 0.000004040 -0.000005792 16 1 -0.000004887 -0.000007713 0.000031467 17 16 -0.000206718 -0.000089941 0.000004688 18 8 0.000051410 0.000051790 0.000154215 19 8 -0.000027961 0.000153192 0.000003388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261452 RMS 0.000066956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225769 RMS 0.000043930 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -7.01D-06 DEPred=-5.57D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 2.4000D+00 7.6594D-02 Trust test= 1.26D+00 RLast= 2.55D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00414 0.00915 0.01052 0.01309 0.01623 Eigenvalues --- 0.01834 0.02030 0.02924 0.02946 0.03004 Eigenvalues --- 0.03117 0.04821 0.05140 0.05822 0.06916 Eigenvalues --- 0.07847 0.08161 0.09933 0.10978 0.11951 Eigenvalues --- 0.14072 0.15628 0.15996 0.16000 0.16001 Eigenvalues --- 0.16033 0.16043 0.18015 0.20342 0.23900 Eigenvalues --- 0.24925 0.25034 0.25177 0.26938 0.30822 Eigenvalues --- 0.32609 0.32864 0.33259 0.33338 0.35528 Eigenvalues --- 0.35799 0.35852 0.35901 0.35993 0.36077 Eigenvalues --- 0.36751 0.40665 0.55561 0.58657 0.69752 Eigenvalues --- 0.88514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.77938996D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44971 -0.46455 -0.03708 0.05192 Iteration 1 RMS(Cart)= 0.00289821 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82076 0.00006 0.00027 0.00010 0.00037 2.82113 R2 2.53734 -0.00003 -0.00031 0.00021 -0.00010 2.53724 R3 2.04674 0.00000 -0.00034 0.00016 -0.00018 2.04656 R4 2.85340 -0.00010 0.00000 -0.00033 -0.00033 2.85307 R5 2.08682 0.00006 0.00002 0.00016 0.00018 2.08700 R6 3.55258 -0.00023 -0.00093 -0.00020 -0.00113 3.55144 R7 2.80496 -0.00001 0.00012 -0.00007 0.00005 2.80501 R8 2.52345 -0.00007 0.00006 -0.00020 -0.00013 2.52332 R9 2.88508 -0.00001 0.00012 0.00008 0.00020 2.88529 R10 2.51964 -0.00001 0.00003 0.00000 0.00003 2.51967 R11 2.86212 -0.00010 0.00041 -0.00030 0.00012 2.86224 R12 2.09484 -0.00006 0.00010 -0.00015 -0.00005 2.09479 R13 2.72861 -0.00002 -0.00091 0.00043 -0.00047 2.72813 R14 2.03992 -0.00002 -0.00013 0.00001 -0.00012 2.03980 R15 2.04469 0.00001 0.00002 0.00004 0.00006 2.04474 R16 2.04291 -0.00001 -0.00006 0.00001 -0.00005 2.04286 R17 2.04066 0.00001 0.00000 0.00002 0.00002 2.04067 R18 2.04224 -0.00001 -0.00004 -0.00002 -0.00006 2.04218 R19 2.75143 -0.00010 0.00016 -0.00008 0.00008 2.75152 R20 3.21733 -0.00009 -0.00023 -0.00033 -0.00057 3.21677 A1 2.02687 0.00001 -0.00017 -0.00008 -0.00025 2.02662 A2 2.07164 -0.00006 -0.00053 -0.00006 -0.00059 2.07105 A3 2.18466 0.00006 0.00070 0.00014 0.00084 2.18550 A4 1.92383 0.00000 -0.00018 -0.00044 -0.00063 1.92320 A5 1.98890 0.00000 0.00015 0.00009 0.00024 1.98913 A6 1.82926 0.00002 -0.00056 0.00043 -0.00012 1.82914 A7 1.97290 0.00000 -0.00014 -0.00009 -0.00023 1.97267 A8 1.81378 0.00000 0.00136 0.00003 0.00139 1.81517 A9 1.92144 -0.00002 -0.00055 0.00002 -0.00054 1.92090 A10 1.96101 0.00000 -0.00028 0.00013 -0.00014 1.96087 A11 2.13986 -0.00001 0.00027 -0.00013 0.00014 2.14000 A12 2.18223 0.00001 0.00001 0.00002 0.00002 2.18225 A13 1.96128 -0.00002 0.00001 -0.00007 -0.00005 1.96124 A14 2.19189 -0.00001 -0.00013 -0.00002 -0.00016 2.19173 A15 2.13002 0.00002 0.00013 0.00008 0.00020 2.13022 A16 1.89672 0.00005 0.00024 0.00035 0.00058 1.89730 A17 1.99506 0.00001 -0.00037 0.00037 -0.00001 1.99505 A18 1.89349 -0.00009 -0.00078 -0.00039 -0.00116 1.89233 A19 2.00296 -0.00004 -0.00027 -0.00029 -0.00056 2.00239 A20 1.86341 0.00003 0.00038 -0.00008 0.00030 1.86371 A21 1.80277 0.00004 0.00084 -0.00003 0.00080 1.80357 A22 2.00641 -0.00002 -0.00004 0.00005 0.00002 2.00643 A23 2.19848 0.00006 0.00026 0.00018 0.00044 2.19892 A24 2.07797 -0.00003 -0.00023 -0.00022 -0.00044 2.07752 A25 2.15360 0.00000 -0.00009 0.00000 -0.00009 2.15350 A26 2.15655 0.00000 0.00007 -0.00001 0.00006 2.15661 A27 1.97297 0.00000 0.00002 0.00001 0.00003 1.97300 A28 2.15750 -0.00001 -0.00005 -0.00007 -0.00012 2.15738 A29 2.15400 0.00000 0.00003 0.00002 0.00005 2.15405 A30 1.97155 0.00001 0.00001 0.00007 0.00008 1.97162 A31 1.86988 -0.00012 -0.00009 -0.00077 -0.00086 1.86901 A32 1.69145 0.00001 -0.00014 0.00015 0.00004 1.69148 A33 1.93980 0.00010 0.00108 0.00083 0.00191 1.94172 A34 2.03453 0.00001 0.00029 -0.00010 0.00022 2.03475 D1 0.88386 0.00002 0.00049 0.00078 0.00126 0.88512 D2 3.12352 0.00001 0.00026 0.00035 0.00061 3.12412 D3 -1.05803 0.00001 -0.00071 0.00072 -0.00001 -1.05804 D4 -2.25200 0.00001 0.00094 0.00050 0.00144 -2.25056 D5 -0.01234 0.00001 0.00071 0.00007 0.00079 -0.01156 D6 2.08929 0.00000 -0.00026 0.00044 0.00017 2.08947 D7 0.03662 -0.00002 0.00022 -0.00069 -0.00047 0.03615 D8 -3.13321 -0.00001 0.00027 -0.00001 0.00027 -3.13294 D9 -3.11113 -0.00002 -0.00027 -0.00039 -0.00067 -3.11179 D10 0.00223 -0.00001 -0.00021 0.00028 0.00007 0.00230 D11 -0.86779 0.00000 -0.00156 -0.00111 -0.00267 -0.87046 D12 2.28699 -0.00001 -0.00203 -0.00237 -0.00441 2.28258 D13 -3.11617 0.00000 -0.00149 -0.00079 -0.00228 -3.11845 D14 0.03860 -0.00001 -0.00197 -0.00205 -0.00402 0.03459 D15 1.08414 0.00002 -0.00160 -0.00079 -0.00238 1.08176 D16 -2.04427 0.00001 -0.00208 -0.00205 -0.00412 -2.04839 D17 2.93883 0.00007 0.00278 0.00022 0.00299 2.94182 D18 0.93724 -0.00001 0.00169 -0.00053 0.00115 0.93839 D19 0.91912 0.00007 0.00264 0.00052 0.00316 0.92229 D20 -1.08246 -0.00001 0.00155 -0.00022 0.00132 -1.08115 D21 -1.19850 0.00008 0.00231 0.00060 0.00291 -1.19559 D22 3.08309 0.00000 0.00122 -0.00015 0.00106 3.08416 D23 -0.00864 0.00004 0.00175 0.00131 0.00306 -0.00558 D24 3.13303 0.00004 0.00228 0.00252 0.00479 3.13782 D25 3.11939 0.00004 0.00224 0.00261 0.00485 3.12424 D26 -0.02213 0.00005 0.00277 0.00381 0.00658 -0.01555 D27 -0.00512 0.00001 0.00090 0.00065 0.00156 -0.00356 D28 3.11712 0.00003 0.00062 0.00167 0.00229 3.11941 D29 -3.13182 0.00001 0.00037 -0.00077 -0.00040 -3.13223 D30 -0.00959 0.00002 0.00009 0.00024 0.00033 -0.00926 D31 0.88454 0.00000 -0.00112 -0.00099 -0.00211 0.88242 D32 -3.13624 -0.00001 -0.00159 -0.00080 -0.00239 -3.13863 D33 -1.13527 -0.00001 -0.00127 -0.00088 -0.00215 -1.13742 D34 -2.25713 -0.00001 -0.00163 -0.00215 -0.00377 -2.26090 D35 0.00528 -0.00001 -0.00210 -0.00195 -0.00405 0.00123 D36 2.00626 -0.00001 -0.00178 -0.00203 -0.00382 2.00244 D37 0.00274 0.00000 -0.00053 -0.00043 -0.00096 0.00178 D38 3.13078 0.00000 -0.00070 -0.00019 -0.00089 3.12990 D39 -3.13877 0.00000 0.00005 0.00088 0.00093 -3.13785 D40 -0.01073 0.00001 -0.00012 0.00113 0.00100 -0.00973 D41 -0.92934 0.00002 0.00000 0.00071 0.00071 -0.92863 D42 2.23839 0.00001 -0.00005 0.00007 0.00002 2.23841 D43 3.09581 0.00000 0.00053 0.00014 0.00068 3.09648 D44 -0.01964 -0.00001 0.00047 -0.00049 -0.00002 -0.01966 D45 1.10982 -0.00004 -0.00059 0.00039 -0.00019 1.10963 D46 -2.00563 -0.00005 -0.00065 -0.00025 -0.00089 -2.00652 D47 0.99719 0.00004 0.00184 -0.00025 0.00160 0.99878 D48 -1.04411 0.00002 0.00177 -0.00042 0.00135 -1.04276 D49 3.12068 0.00004 0.00149 -0.00003 0.00146 3.12214 D50 0.06348 -0.00004 -0.00211 0.00048 -0.00163 0.06185 D51 -1.88106 0.00006 -0.00225 0.00102 -0.00123 -1.88229 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.013233 0.001800 NO RMS Displacement 0.002898 0.001200 NO Predicted change in Energy=-1.448131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526182 -0.186861 1.884131 2 6 0 0.423106 0.884386 0.849489 3 6 0 -0.959610 0.892077 0.243297 4 6 0 -1.391159 -0.458745 -0.195261 5 6 0 -0.327652 -1.522316 0.067365 6 6 0 0.124409 -1.411751 1.508727 7 1 0 0.905694 0.072772 2.864662 8 1 0 0.746194 1.880234 1.201027 9 1 0 -0.615861 -2.544224 -0.251144 10 1 0 0.122878 -2.296175 2.127540 11 6 0 -2.562542 -0.753649 -0.759812 12 6 0 -1.683549 2.006874 0.116345 13 1 0 -3.329818 -0.017118 -0.958810 14 1 0 -2.839407 -1.749392 -1.076792 15 1 0 -1.343033 2.980400 0.436395 16 1 0 -2.665939 2.030601 -0.333330 17 16 0 1.531409 0.305173 -0.553402 18 8 0 1.259671 1.165370 -1.696324 19 8 0 0.822933 -1.229572 -0.753993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492877 0.000000 3 C 2.462524 1.509778 0.000000 4 C 2.841477 2.487381 1.484348 0.000000 5 C 2.411040 2.639615 2.501922 1.526827 0.000000 6 C 1.342648 2.407501 2.843243 2.471587 1.514632 7 H 1.082995 2.225429 3.319966 3.862794 3.448234 8 H 2.188131 1.104390 2.191682 3.462474 3.743752 9 H 3.379471 3.747827 3.488667 2.225630 1.108516 10 H 2.161274 3.440860 3.858381 3.326239 2.246366 11 C 4.105106 3.766577 2.506797 1.333350 2.503957 12 C 3.580566 2.497093 1.335282 2.502372 3.781010 13 H 4.793732 4.262288 2.808841 2.129892 3.511646 14 H 4.747185 4.614254 3.500518 2.130795 2.769399 15 H 3.952397 2.771853 2.131993 3.497002 4.630510 16 H 4.474808 3.500724 2.130797 2.800173 4.272161 17 S 2.682191 1.879342 2.680365 3.041914 2.679771 18 O 3.896947 2.694431 2.960072 3.452223 3.585226 19 O 2.852194 2.683251 2.945070 2.410095 1.443666 6 7 8 9 10 6 C 0.000000 7 H 2.157028 0.000000 8 H 3.364292 2.461715 0.000000 9 H 2.219829 4.344196 4.851785 0.000000 10 H 1.079415 2.601549 4.323116 2.503078 0.000000 11 C 3.577579 5.084136 4.661541 2.693412 4.234108 12 C 4.110284 4.242426 2.663874 4.689083 5.081763 13 H 4.468269 5.706714 4.987857 3.775264 5.161470 14 H 3.947546 5.734206 5.587413 2.501522 4.397937 15 H 4.753343 4.405400 2.481914 5.614530 5.731588 16 H 4.798854 5.178494 3.744264 5.013840 5.705643 17 S 3.029827 3.482627 2.485035 3.580669 3.992295 18 O 4.266465 4.703368 3.028091 4.400824 5.281716 19 O 2.375085 3.846767 3.674083 2.012782 3.151341 11 12 13 14 15 11 C 0.000000 12 C 3.026675 0.000000 13 H 1.082031 2.821826 0.000000 14 H 1.081034 4.107203 1.804216 0.000000 15 H 4.106243 1.079878 3.857334 5.186502 0.000000 16 H 2.818621 1.080675 2.241677 3.856316 1.801298 17 S 4.233691 3.698689 4.888738 4.857902 4.049562 18 O 4.378241 3.557590 4.796417 5.067751 3.823205 19 O 3.418768 4.185036 4.330974 3.713105 4.881833 16 17 18 19 16 H 0.000000 17 S 4.543485 0.000000 18 O 4.244619 1.456040 0.000000 19 O 4.793528 1.702239 2.610455 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347139 -0.987352 1.703642 2 6 0 0.458335 0.400313 1.164475 3 6 0 -0.850387 0.824058 0.542287 4 6 0 -1.376859 -0.186938 -0.408503 5 6 0 -0.461655 -1.403082 -0.529323 6 6 0 -0.142765 -1.911162 0.861459 7 1 0 0.654703 -1.173943 2.725145 8 1 0 0.848607 1.134231 1.891614 9 1 0 -0.823358 -2.178104 -1.234532 10 1 0 -0.297420 -2.955603 1.085875 11 6 0 -2.512285 -0.084332 -1.099953 12 6 0 -1.437328 1.989757 0.824465 13 1 0 -3.174877 0.768518 -1.033544 14 1 0 -2.860159 -0.837522 -1.793006 15 1 0 -1.029093 2.712887 1.514801 16 1 0 -2.363380 2.314753 0.372067 17 16 0 1.630720 0.254998 -0.297141 18 8 0 1.563332 1.513458 -1.026380 19 8 0 0.787703 -0.977555 -1.114303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3577963 1.1202055 0.9685546 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8231728927 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\WLT_exercise 3_other DA_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000474 0.000246 -0.000692 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323584100446E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000107 -0.000007613 -0.000008317 2 6 0.000099001 -0.000030694 -0.000042951 3 6 0.000001769 -0.000078806 0.000017948 4 6 -0.000017547 -0.000041394 -0.000041189 5 6 -0.000159382 -0.000005625 0.000170750 6 6 -0.000030088 0.000018910 -0.000067977 7 1 -0.000002163 0.000004984 0.000035829 8 1 -0.000002189 0.000054502 0.000011486 9 1 0.000038811 0.000038384 0.000023123 10 1 -0.000003279 -0.000009660 0.000001596 11 6 0.000046938 0.000008180 -0.000015462 12 6 -0.000023908 0.000016376 0.000033563 13 1 0.000002309 0.000001904 -0.000009296 14 1 -0.000002639 -0.000006377 0.000015524 15 1 0.000009198 0.000011994 -0.000015342 16 1 -0.000003304 0.000003600 -0.000006214 17 16 -0.000087202 0.000059078 -0.000094471 18 8 0.000031723 -0.000054674 0.000128028 19 8 0.000101846 0.000016929 -0.000136627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170750 RMS 0.000054063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142385 RMS 0.000027365 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.84D-06 DEPred=-1.45D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 2.4000D+00 5.2352D-02 Trust test= 1.27D+00 RLast= 1.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00353 0.00809 0.01065 0.01305 0.01632 Eigenvalues --- 0.01840 0.02035 0.02901 0.02977 0.03028 Eigenvalues --- 0.03119 0.04855 0.05182 0.05899 0.06847 Eigenvalues --- 0.07859 0.08113 0.09686 0.10897 0.12124 Eigenvalues --- 0.13881 0.15834 0.15997 0.16000 0.16010 Eigenvalues --- 0.16036 0.16042 0.18179 0.20638 0.23831 Eigenvalues --- 0.25006 0.25163 0.25344 0.26889 0.30941 Eigenvalues --- 0.32450 0.32674 0.33280 0.33340 0.35596 Eigenvalues --- 0.35810 0.35843 0.35909 0.35997 0.36074 Eigenvalues --- 0.37210 0.41437 0.56336 0.58882 0.70195 Eigenvalues --- 0.88489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.57250731D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24386 -0.23246 -0.03863 0.02593 0.00131 Iteration 1 RMS(Cart)= 0.00148277 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 0.00001 0.00005 -0.00005 0.00001 2.82114 R2 2.53724 0.00001 -0.00004 -0.00003 -0.00007 2.53717 R3 2.04656 0.00003 -0.00003 0.00006 0.00003 2.04659 R4 2.85307 0.00002 -0.00010 0.00031 0.00021 2.85327 R5 2.08700 0.00005 0.00008 0.00008 0.00016 2.08716 R6 3.55144 -0.00004 -0.00036 0.00002 -0.00034 3.55110 R7 2.80501 0.00000 -0.00004 0.00011 0.00007 2.80508 R8 2.52332 0.00004 -0.00006 0.00014 0.00009 2.52340 R9 2.88529 -0.00005 -0.00002 -0.00022 -0.00024 2.88505 R10 2.51967 -0.00004 -0.00004 0.00001 -0.00003 2.51964 R11 2.86224 -0.00006 0.00000 -0.00010 -0.00010 2.86214 R12 2.09479 -0.00005 -0.00004 -0.00010 -0.00014 2.09465 R13 2.72813 0.00014 -0.00013 0.00039 0.00026 2.72839 R14 2.03980 0.00001 -0.00002 0.00002 0.00000 2.03980 R15 2.04474 0.00000 0.00001 0.00001 0.00002 2.04476 R16 2.04286 0.00000 -0.00002 0.00002 0.00000 2.04286 R17 2.04067 0.00001 0.00000 0.00003 0.00003 2.04071 R18 2.04218 0.00001 -0.00001 0.00002 0.00000 2.04219 R19 2.75152 -0.00014 -0.00005 -0.00007 -0.00012 2.75140 R20 3.21677 -0.00001 -0.00005 -0.00016 -0.00021 3.21656 A1 2.02662 -0.00002 -0.00009 -0.00010 -0.00019 2.02643 A2 2.07105 0.00001 -0.00014 0.00012 -0.00002 2.07103 A3 2.18550 0.00000 0.00023 -0.00003 0.00020 2.18571 A4 1.92320 -0.00002 -0.00010 -0.00031 -0.00041 1.92279 A5 1.98913 0.00000 0.00007 0.00004 0.00011 1.98925 A6 1.82914 0.00004 -0.00007 0.00023 0.00016 1.82930 A7 1.97267 0.00001 -0.00010 0.00001 -0.00009 1.97258 A8 1.81517 -0.00002 0.00031 0.00001 0.00032 1.81549 A9 1.92090 0.00000 -0.00009 0.00004 -0.00005 1.92085 A10 1.96087 0.00002 0.00001 0.00004 0.00006 1.96093 A11 2.14000 -0.00002 0.00001 -0.00006 -0.00005 2.13995 A12 2.18225 0.00000 -0.00002 0.00001 -0.00001 2.18224 A13 1.96124 -0.00001 -0.00005 -0.00008 -0.00013 1.96111 A14 2.19173 0.00002 -0.00002 0.00011 0.00009 2.19182 A15 2.13022 -0.00001 0.00007 -0.00003 0.00004 2.13025 A16 1.89730 0.00002 0.00013 0.00031 0.00044 1.89774 A17 1.99505 0.00000 0.00002 0.00012 0.00015 1.99520 A18 1.89233 -0.00002 -0.00039 -0.00029 -0.00068 1.89165 A19 2.00239 -0.00001 -0.00018 -0.00006 -0.00023 2.00216 A20 1.86371 0.00002 0.00024 0.00001 0.00025 1.86396 A21 1.80357 -0.00001 0.00017 -0.00016 0.00001 1.80357 A22 2.00643 0.00002 0.00004 0.00013 0.00016 2.00659 A23 2.19892 -0.00001 0.00010 -0.00008 0.00003 2.19894 A24 2.07752 -0.00001 -0.00013 -0.00006 -0.00019 2.07733 A25 2.15350 0.00000 -0.00002 0.00003 0.00001 2.15351 A26 2.15661 -0.00001 0.00000 -0.00003 -0.00002 2.15658 A27 1.97300 0.00000 0.00002 0.00000 0.00002 1.97302 A28 2.15738 0.00000 -0.00002 0.00000 -0.00002 2.15735 A29 2.15405 0.00000 0.00000 0.00003 0.00003 2.15409 A30 1.97162 0.00000 0.00002 -0.00004 -0.00002 1.97160 A31 1.86901 -0.00003 -0.00016 -0.00025 -0.00041 1.86860 A32 1.69148 0.00003 0.00004 0.00008 0.00012 1.69160 A33 1.94172 0.00002 0.00035 0.00040 0.00075 1.94247 A34 2.03475 -0.00004 -0.00001 -0.00011 -0.00011 2.03464 D1 0.88512 -0.00001 0.00025 -0.00013 0.00012 0.88524 D2 3.12412 -0.00001 0.00008 -0.00034 -0.00026 3.12386 D3 -1.05804 0.00001 -0.00003 -0.00012 -0.00015 -1.05819 D4 -2.25056 -0.00001 0.00030 0.00034 0.00064 -2.24992 D5 -0.01156 -0.00001 0.00014 0.00012 0.00026 -0.01130 D6 2.08947 0.00001 0.00002 0.00034 0.00037 2.08983 D7 0.03615 -0.00001 -0.00015 0.00047 0.00032 0.03647 D8 -3.13294 -0.00001 0.00002 0.00020 0.00022 -3.13272 D9 -3.11179 -0.00001 -0.00021 -0.00002 -0.00024 -3.11203 D10 0.00230 -0.00001 -0.00004 -0.00030 -0.00034 0.00196 D11 -0.87046 -0.00001 -0.00047 -0.00118 -0.00165 -0.87210 D12 2.28258 0.00000 -0.00078 -0.00082 -0.00161 2.28097 D13 -3.11845 0.00000 -0.00040 -0.00098 -0.00138 -3.11983 D14 0.03459 0.00000 -0.00072 -0.00062 -0.00134 0.03325 D15 1.08176 0.00001 -0.00044 -0.00103 -0.00147 1.08029 D16 -2.04839 0.00002 -0.00075 -0.00068 -0.00143 -2.04982 D17 2.94182 0.00000 0.00090 -0.00010 0.00080 2.94262 D18 0.93839 -0.00002 0.00056 -0.00050 0.00006 0.93845 D19 0.92229 0.00003 0.00092 0.00014 0.00106 0.92335 D20 -1.08115 0.00000 0.00057 -0.00026 0.00032 -1.08083 D21 -1.19559 0.00003 0.00090 0.00010 0.00101 -1.19459 D22 3.08416 0.00000 0.00056 -0.00029 0.00026 3.08442 D23 -0.00558 0.00002 0.00052 0.00169 0.00221 -0.00337 D24 3.13782 0.00001 0.00098 0.00193 0.00291 3.14073 D25 3.12424 0.00002 0.00084 0.00132 0.00216 3.12641 D26 -0.01555 0.00001 0.00130 0.00156 0.00287 -0.01268 D27 -0.00356 0.00001 0.00035 0.00042 0.00077 -0.00279 D28 3.11941 -0.00001 0.00051 -0.00047 0.00004 3.11945 D29 -3.13223 0.00002 -0.00001 0.00082 0.00081 -3.13141 D30 -0.00926 0.00000 0.00015 -0.00007 0.00008 -0.00917 D31 0.88242 -0.00001 -0.00038 -0.00119 -0.00157 0.88085 D32 -3.13863 -0.00001 -0.00049 -0.00090 -0.00139 -3.14002 D33 -1.13742 -0.00003 -0.00052 -0.00122 -0.00174 -1.13916 D34 -2.26090 0.00000 -0.00082 -0.00142 -0.00225 -2.26315 D35 0.00123 0.00000 -0.00093 -0.00113 -0.00206 -0.00083 D36 2.00244 -0.00003 -0.00097 -0.00145 -0.00241 2.00003 D37 0.00178 0.00001 -0.00017 0.00005 -0.00011 0.00166 D38 3.12990 0.00002 -0.00027 0.00037 0.00010 3.13000 D39 -3.13785 0.00001 0.00034 0.00032 0.00065 -3.13719 D40 -0.00973 0.00001 0.00023 0.00064 0.00086 -0.00886 D41 -0.92863 -0.00001 0.00017 -0.00016 0.00001 -0.92862 D42 2.23841 -0.00001 0.00001 0.00010 0.00010 2.23851 D43 3.09648 -0.00002 0.00017 -0.00055 -0.00039 3.09610 D44 -0.01966 -0.00002 0.00000 -0.00030 -0.00029 -0.01995 D45 1.10963 -0.00001 -0.00009 -0.00034 -0.00043 1.10920 D46 -2.00652 -0.00001 -0.00026 -0.00008 -0.00034 -2.00686 D47 0.99878 0.00003 0.00081 -0.00022 0.00059 0.99938 D48 -1.04276 0.00001 0.00073 -0.00044 0.00029 -1.04247 D49 3.12214 0.00002 0.00074 -0.00030 0.00044 3.12258 D50 0.06185 0.00000 -0.00084 0.00074 -0.00010 0.06175 D51 -1.88229 0.00002 -0.00078 0.00086 0.00009 -1.88220 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006378 0.001800 NO RMS Displacement 0.001483 0.001200 NO Predicted change in Energy=-3.013512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526882 -0.186341 1.884020 2 6 0 0.423632 0.884308 0.848769 3 6 0 -0.959756 0.891836 0.243840 4 6 0 -1.391199 -0.458849 -0.195365 5 6 0 -0.328211 -1.522501 0.068298 6 6 0 0.124328 -1.411173 1.509398 7 1 0 0.906638 0.073867 2.864320 8 1 0 0.747102 1.880415 1.199489 9 1 0 -0.616609 -2.544570 -0.249264 10 1 0 0.122534 -2.295293 2.128642 11 6 0 -2.561712 -0.753365 -0.761883 12 6 0 -1.684276 2.006481 0.118389 13 1 0 -3.328418 -0.016578 -0.962185 14 1 0 -2.838424 -1.749061 -1.079142 15 1 0 -1.343532 2.980018 0.438219 16 1 0 -2.667118 2.030184 -0.330303 17 16 0 1.530888 0.304201 -0.554336 18 8 0 1.259119 1.164875 -1.696810 19 8 0 0.822040 -1.230374 -0.753985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492881 0.000000 3 C 2.462265 1.509887 0.000000 4 C 2.842031 2.487549 1.484383 0.000000 5 C 2.411089 2.639532 2.501736 1.526701 0.000000 6 C 1.342611 2.407331 2.842661 2.471833 1.514580 7 H 1.083010 2.225433 3.319550 3.863355 3.448330 8 H 2.188278 1.104476 2.191785 3.462674 3.743758 9 H 3.379307 3.747663 3.488522 2.225562 1.108443 10 H 2.161253 3.440726 3.857670 3.326398 2.246196 11 C 4.106303 3.766756 2.506875 1.333334 2.503856 12 C 3.579824 2.497199 1.335328 2.502437 3.780890 13 H 4.795106 4.262515 2.808962 2.129891 3.511544 14 H 4.748442 4.614378 3.500573 2.130767 2.769317 15 H 3.951534 2.771899 2.132035 3.497072 4.630377 16 H 4.474130 3.500854 2.130859 2.800261 4.272111 17 S 2.682208 1.879160 2.680617 3.041332 2.679694 18 O 3.896704 2.693832 2.960419 3.451812 3.585696 19 O 2.852401 2.683175 2.945204 2.409509 1.443803 6 7 8 9 10 6 C 0.000000 7 H 2.157120 0.000000 8 H 3.364289 2.461855 0.000000 9 H 2.219565 4.344065 4.851710 0.000000 10 H 1.079414 2.601722 4.323187 2.502580 0.000000 11 C 3.578580 5.085578 4.661762 2.693440 4.235310 12 C 4.109295 4.241222 2.663882 4.689045 5.080446 13 H 4.469348 5.708416 4.988114 3.775303 5.162831 14 H 3.948747 5.735804 5.587598 2.501599 4.399491 15 H 4.752325 4.403969 2.481816 5.614457 5.730252 16 H 4.797875 5.177308 3.744274 5.013933 5.704237 17 S 3.029837 3.482807 2.484889 3.580545 3.992393 18 O 4.266561 4.703026 3.026997 4.401560 5.281920 19 O 2.375373 3.847120 3.674056 2.012850 3.151651 11 12 13 14 15 11 C 0.000000 12 C 3.026800 0.000000 13 H 1.082042 2.821987 0.000000 14 H 1.081034 4.107339 1.804237 0.000000 15 H 4.106380 1.079895 3.857524 5.186644 0.000000 16 H 2.818779 1.080678 2.241836 3.856527 1.801303 17 S 4.232126 3.699675 4.886931 4.856150 4.050612 18 O 4.376354 3.559047 4.793850 5.065807 3.824511 19 O 3.417218 4.185676 4.329313 3.711302 4.882464 16 17 18 19 16 H 0.000000 17 S 4.544498 0.000000 18 O 4.246343 1.455977 0.000000 19 O 4.794264 1.702129 2.610972 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348623 -0.986476 1.704064 2 6 0 0.458507 0.401001 1.164130 3 6 0 -0.851273 0.823036 0.542744 4 6 0 -1.376461 -0.188068 -0.408699 5 6 0 -0.460764 -1.403788 -0.528444 6 6 0 -0.141123 -1.910859 0.862477 7 1 0 0.656472 -1.172217 2.725651 8 1 0 0.848456 1.135761 1.890721 9 1 0 -0.821923 -2.179612 -1.232935 10 1 0 -0.295157 -2.955291 1.087356 11 6 0 -2.510746 -0.085488 -1.101993 12 6 0 -1.440053 1.987572 0.826103 13 1 0 -3.173400 0.767420 -1.036783 14 1 0 -2.857619 -0.838857 -1.795353 15 1 0 -1.032360 2.711127 1.516341 16 1 0 -2.366850 2.311405 0.374392 17 16 0 1.630211 0.256154 -0.297846 18 8 0 1.561816 1.514829 -1.026493 19 8 0 0.788026 -0.977302 -1.114275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575017 1.1201292 0.9688881 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8250017285 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\WLT_exercise 3_other DA_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000002 -0.000435 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) = -0.323587717619E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018236 0.000047829 0.000005715 2 6 0.000020971 0.000004806 0.000004185 3 6 -0.000000567 -0.000007713 -0.000022399 4 6 -0.000037695 0.000023732 0.000012417 5 6 -0.000099336 -0.000014354 0.000115209 6 6 -0.000006896 -0.000030909 -0.000068262 7 1 0.000005585 -0.000011043 0.000024534 8 1 -0.000014452 0.000016023 0.000003566 9 1 0.000024768 0.000006287 0.000002206 10 1 -0.000000144 -0.000012111 0.000013337 11 6 0.000012286 0.000014277 0.000001041 12 6 0.000037904 -0.000024557 -0.000005795 13 1 0.000005005 -0.000000342 -0.000009484 14 1 -0.000000349 -0.000006377 0.000004217 15 1 -0.000004064 -0.000002822 0.000007831 16 1 -0.000003563 -0.000003192 0.000009472 17 16 -0.000022916 0.000061641 -0.000061130 18 8 0.000013628 -0.000047421 0.000054503 19 8 0.000088072 -0.000013755 -0.000091162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115209 RMS 0.000034939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110282 RMS 0.000017414 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.62D-07 DEPred=-3.01D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.49D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00294 0.00806 0.01059 0.01303 0.01748 Eigenvalues --- 0.01843 0.02041 0.02876 0.02989 0.03115 Eigenvalues --- 0.03178 0.04759 0.05166 0.05854 0.06632 Eigenvalues --- 0.07856 0.08050 0.10069 0.10861 0.11732 Eigenvalues --- 0.13959 0.15976 0.15992 0.15999 0.16005 Eigenvalues --- 0.16027 0.16042 0.18008 0.20637 0.24271 Eigenvalues --- 0.25010 0.25188 0.25283 0.26718 0.30853 Eigenvalues --- 0.31541 0.32700 0.33292 0.33506 0.34510 Eigenvalues --- 0.35639 0.35820 0.35869 0.35942 0.36008 Eigenvalues --- 0.36136 0.41287 0.56077 0.59912 0.70601 Eigenvalues --- 0.85902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.04011497D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18223 -0.02264 -0.28847 0.13463 -0.00575 Iteration 1 RMS(Cart)= 0.00073202 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82114 0.00001 0.00002 -0.00004 -0.00002 2.82111 R2 2.53717 0.00004 0.00005 -0.00002 0.00003 2.53720 R3 2.04659 0.00002 0.00007 0.00000 0.00007 2.04666 R4 2.85327 -0.00002 0.00000 0.00000 0.00000 2.85327 R5 2.08716 0.00001 0.00010 -0.00004 0.00006 2.08722 R6 3.55110 0.00001 -0.00012 0.00011 -0.00001 3.55109 R7 2.80508 -0.00002 0.00005 -0.00009 -0.00005 2.80503 R8 2.52340 -0.00004 0.00001 -0.00005 -0.00005 2.52336 R9 2.88505 0.00002 0.00004 -0.00001 0.00003 2.88508 R10 2.51964 -0.00001 0.00002 -0.00005 -0.00002 2.51961 R11 2.86214 -0.00004 -0.00012 -0.00006 -0.00018 2.86196 R12 2.09465 -0.00001 -0.00007 0.00000 -0.00007 2.09458 R13 2.72839 0.00011 0.00019 0.00021 0.00040 2.72879 R14 2.03980 0.00002 0.00002 0.00003 0.00005 2.03985 R15 2.04476 0.00000 0.00001 -0.00001 0.00000 2.04476 R16 2.04286 0.00000 0.00001 0.00001 0.00002 2.04287 R17 2.04071 0.00000 0.00001 -0.00001 0.00000 2.04071 R18 2.04219 0.00000 0.00001 -0.00001 0.00000 2.04218 R19 2.75140 -0.00007 -0.00010 -0.00001 -0.00012 2.75128 R20 3.21656 0.00001 0.00007 -0.00013 -0.00005 3.21650 A1 2.02643 -0.00001 -0.00005 0.00001 -0.00005 2.02638 A2 2.07103 0.00002 0.00003 0.00010 0.00013 2.07116 A3 2.18571 -0.00001 0.00003 -0.00010 -0.00008 2.18563 A4 1.92279 -0.00001 -0.00008 -0.00009 -0.00017 1.92263 A5 1.98925 0.00001 0.00005 0.00002 0.00007 1.98931 A6 1.82930 0.00002 0.00005 0.00016 0.00021 1.82951 A7 1.97258 0.00000 -0.00010 0.00000 -0.00010 1.97248 A8 1.81549 -0.00001 -0.00001 -0.00009 -0.00010 1.81539 A9 1.92085 0.00000 0.00010 0.00000 0.00010 1.92095 A10 1.96093 0.00002 0.00009 0.00001 0.00010 1.96103 A11 2.13995 -0.00002 -0.00009 -0.00001 -0.00010 2.13985 A12 2.18224 0.00000 0.00000 0.00000 0.00000 2.18224 A13 1.96111 -0.00001 -0.00009 0.00002 -0.00007 1.96104 A14 2.19182 0.00001 0.00006 -0.00002 0.00004 2.19186 A15 2.13025 0.00000 0.00003 0.00000 0.00003 2.13028 A16 1.89774 0.00000 0.00009 0.00015 0.00024 1.89798 A17 1.99520 0.00001 0.00015 0.00007 0.00022 1.99542 A18 1.89165 -0.00001 -0.00020 -0.00007 -0.00027 1.89138 A19 2.00216 -0.00001 -0.00014 0.00007 -0.00006 2.00210 A20 1.86396 0.00001 0.00015 -0.00015 0.00000 1.86396 A21 1.80357 -0.00001 -0.00007 -0.00012 -0.00019 1.80338 A22 2.00659 0.00001 0.00008 0.00001 0.00009 2.00668 A23 2.19894 -0.00001 0.00002 -0.00008 -0.00006 2.19889 A24 2.07733 0.00000 -0.00009 0.00006 -0.00003 2.07731 A25 2.15351 0.00000 0.00002 0.00000 0.00002 2.15353 A26 2.15658 -0.00001 -0.00001 -0.00002 -0.00004 2.15655 A27 1.97302 0.00000 -0.00001 0.00002 0.00001 1.97304 A28 2.15735 0.00000 0.00000 0.00000 0.00000 2.15736 A29 2.15409 0.00000 0.00000 0.00000 0.00000 2.15409 A30 1.97160 0.00000 0.00000 0.00001 0.00000 1.97161 A31 1.86860 0.00000 -0.00008 -0.00004 -0.00012 1.86848 A32 1.69160 0.00002 0.00010 -0.00001 0.00010 1.69170 A33 1.94247 -0.00001 0.00005 0.00012 0.00018 1.94264 A34 2.03464 -0.00003 -0.00012 -0.00001 -0.00013 2.03451 D1 0.88524 0.00000 0.00012 0.00008 0.00020 0.88543 D2 3.12386 -0.00001 -0.00004 0.00002 -0.00003 3.12384 D3 -1.05819 0.00001 0.00014 0.00014 0.00028 -1.05791 D4 -2.24992 0.00000 0.00023 -0.00010 0.00013 -2.24980 D5 -0.01130 -0.00001 0.00007 -0.00017 -0.00010 -0.01140 D6 2.08983 0.00001 0.00025 -0.00004 0.00021 2.09004 D7 0.03647 -0.00001 -0.00019 -0.00005 -0.00024 0.03623 D8 -3.13272 0.00000 0.00018 -0.00021 -0.00003 -3.13276 D9 -3.11203 -0.00001 -0.00031 0.00015 -0.00016 -3.11219 D10 0.00196 0.00000 0.00006 -0.00002 0.00004 0.00200 D11 -0.87210 0.00000 -0.00010 -0.00037 -0.00047 -0.87257 D12 2.28097 0.00000 -0.00020 -0.00066 -0.00087 2.28011 D13 -3.11983 0.00001 -0.00002 -0.00032 -0.00034 -3.12017 D14 0.03325 0.00000 -0.00013 -0.00061 -0.00074 0.03251 D15 1.08029 0.00001 -0.00008 -0.00027 -0.00035 1.07994 D16 -2.04982 0.00000 -0.00019 -0.00056 -0.00074 -2.05056 D17 2.94262 -0.00001 0.00023 -0.00029 -0.00006 2.94256 D18 0.93845 -0.00001 0.00015 -0.00041 -0.00026 0.93819 D19 0.92335 0.00000 0.00030 -0.00022 0.00008 0.92343 D20 -1.08083 0.00000 0.00022 -0.00033 -0.00011 -1.08094 D21 -1.19459 0.00001 0.00037 -0.00016 0.00021 -1.19438 D22 3.08442 0.00001 0.00029 -0.00028 0.00001 3.08443 D23 -0.00337 0.00000 0.00013 0.00056 0.00068 -0.00269 D24 3.14073 0.00000 0.00041 0.00086 0.00127 -3.14119 D25 3.12641 0.00001 0.00024 0.00085 0.00109 3.12750 D26 -0.01268 0.00001 0.00051 0.00116 0.00168 -0.01100 D27 -0.00279 0.00000 0.00016 -0.00002 0.00013 -0.00266 D28 3.11945 0.00001 0.00022 0.00036 0.00057 3.12002 D29 -3.13141 -0.00001 0.00003 -0.00035 -0.00032 -3.13173 D30 -0.00917 0.00001 0.00010 0.00003 0.00013 -0.00905 D31 0.88085 0.00000 -0.00014 -0.00046 -0.00060 0.88025 D32 -3.14002 0.00000 -0.00013 -0.00017 -0.00030 -3.14032 D33 -1.13916 -0.00001 -0.00026 -0.00032 -0.00058 -1.13975 D34 -2.26315 0.00000 -0.00040 -0.00076 -0.00116 -2.26431 D35 -0.00083 0.00000 -0.00039 -0.00047 -0.00086 -0.00169 D36 2.00003 -0.00001 -0.00053 -0.00062 -0.00115 1.99888 D37 0.00166 0.00001 -0.00012 0.00020 0.00008 0.00175 D38 3.13000 0.00000 0.00016 -0.00023 -0.00007 3.12992 D39 -3.13719 0.00001 0.00018 0.00054 0.00072 -3.13647 D40 -0.00886 0.00001 0.00046 0.00011 0.00057 -0.00829 D41 -0.92862 0.00001 0.00014 0.00018 0.00032 -0.92830 D42 2.23851 0.00000 -0.00020 0.00034 0.00014 2.23865 D43 3.09610 -0.00001 -0.00003 -0.00011 -0.00014 3.09596 D44 -0.01995 -0.00001 -0.00037 0.00005 -0.00033 -0.02028 D45 1.10920 0.00001 0.00003 0.00010 0.00013 1.10933 D46 -2.00686 0.00000 -0.00031 0.00025 -0.00006 -2.00691 D47 0.99938 0.00000 0.00042 -0.00041 0.00001 0.99938 D48 -1.04247 0.00000 0.00034 -0.00047 -0.00014 -1.04261 D49 3.12258 0.00000 0.00046 -0.00043 0.00003 3.12261 D50 0.06175 0.00000 -0.00035 0.00057 0.00022 0.06197 D51 -1.88220 -0.00001 -0.00032 0.00058 0.00026 -1.88194 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003562 0.001800 NO RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-8.842182D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527036 -0.186041 1.884016 2 6 0 0.423846 0.884316 0.848474 3 6 0 -0.959700 0.891754 0.243903 4 6 0 -1.391241 -0.458858 -0.195347 5 6 0 -0.328473 -1.522629 0.068809 6 6 0 0.124379 -1.410945 1.509682 7 1 0 0.906879 0.074283 2.864290 8 1 0 0.747352 1.880563 1.198861 9 1 0 -0.616779 -2.544795 -0.248393 10 1 0 0.122565 -2.294913 2.129190 11 6 0 -2.561335 -0.753136 -0.762821 12 6 0 -1.684430 2.006317 0.119195 13 1 0 -3.327609 -0.016157 -0.964070 14 1 0 -2.838031 -1.748835 -1.080115 15 1 0 -1.343720 2.979778 0.439300 16 1 0 -2.667611 2.029985 -0.328754 17 16 0 1.530566 0.303828 -0.554890 18 8 0 1.258420 1.164392 -1.697278 19 8 0 0.821791 -1.230826 -0.753943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492869 0.000000 3 C 2.462112 1.509888 0.000000 4 C 2.842176 2.487613 1.484359 0.000000 5 C 2.411087 2.639554 2.501670 1.526716 0.000000 6 C 1.342627 2.407301 2.842507 2.471982 1.514485 7 H 1.083045 2.225531 3.319459 3.863544 3.448324 8 H 2.188340 1.104507 2.191738 3.462700 3.743813 9 H 3.379231 3.747641 3.488526 2.225699 1.108404 10 H 2.161261 3.440712 3.857519 3.326586 2.246114 11 C 4.106748 3.766806 2.506868 1.333321 2.503877 12 C 3.579331 2.497111 1.335304 2.502396 3.780823 13 H 4.795701 4.262579 2.809002 2.129892 3.511568 14 H 4.748902 4.614410 3.500551 2.130740 2.769310 15 H 3.950867 2.771764 2.132018 3.497036 4.630299 16 H 4.473578 3.500790 2.130837 2.800225 4.272083 17 S 2.682407 1.879156 2.680513 3.041039 2.679733 18 O 3.896699 2.693662 2.960164 3.451296 3.585718 19 O 2.852593 2.683268 2.945293 2.409455 1.444014 6 7 8 9 10 6 C 0.000000 7 H 2.157121 0.000000 8 H 3.364333 2.462063 0.000000 9 H 2.219405 4.343950 4.851720 0.000000 10 H 1.079441 2.601656 4.323248 2.502393 0.000000 11 C 3.579112 5.086164 4.661757 2.693692 4.236050 12 C 4.108883 4.240658 2.663655 4.689095 5.079950 13 H 4.470022 5.709239 4.988098 3.775553 5.163786 14 H 3.949315 5.736414 5.587596 2.501854 4.400337 15 H 4.751787 4.403144 2.481490 5.614470 5.729580 16 H 4.797401 5.176609 3.744050 5.014078 5.703623 17 S 3.029896 3.483170 2.484987 3.580458 3.992519 18 O 4.266498 4.703172 3.026832 4.401557 5.281933 19 O 2.375463 3.847358 3.674198 2.012853 3.151770 11 12 13 14 15 11 C 0.000000 12 C 3.026796 0.000000 13 H 1.082042 2.822038 0.000000 14 H 1.081042 4.107348 1.804252 0.000000 15 H 4.106377 1.079897 3.857576 5.186653 0.000000 16 H 2.818771 1.080678 2.241857 3.856562 1.801305 17 S 4.231319 3.699873 4.885865 4.855298 4.051006 18 O 4.375003 3.559322 4.791967 5.064454 3.825144 19 O 3.416696 4.186001 4.328636 3.710663 4.882874 16 17 18 19 16 H 0.000000 17 S 4.544826 0.000000 18 O 4.246861 1.455914 0.000000 19 O 4.794748 1.702101 2.611053 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349194 -0.986225 1.704241 2 6 0 0.458463 0.401225 1.164146 3 6 0 -0.851652 0.822441 0.542907 4 6 0 -1.376232 -0.188713 -0.408778 5 6 0 -0.460134 -1.404186 -0.528166 6 6 0 -0.140059 -1.910914 0.862677 7 1 0 0.657089 -1.171843 2.725873 8 1 0 0.847985 1.136342 1.890652 9 1 0 -0.820718 -2.180341 -1.232525 10 1 0 -0.293589 -2.955421 1.087681 11 6 0 -2.509935 -0.086124 -1.102996 12 6 0 -1.441397 1.986286 0.826988 13 1 0 -3.172522 0.766893 -1.038538 14 1 0 -2.856274 -0.839572 -1.796551 15 1 0 -1.034271 2.709792 1.517614 16 1 0 -2.368714 2.309411 0.375835 17 16 0 1.629922 0.257049 -0.298087 18 8 0 1.560561 1.515709 -1.026543 19 8 0 0.788538 -0.977056 -1.114301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573000 1.1201662 0.9690909 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268526340 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\WLT_exercise 3_other DA_exo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000014 -0.000271 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588742024E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004471 0.000030979 0.000003490 2 6 0.000006894 0.000006605 0.000014527 3 6 -0.000009043 -0.000006584 0.000001069 4 6 0.000007430 -0.000000204 -0.000000536 5 6 -0.000030119 0.000002904 0.000030734 6 6 -0.000012145 -0.000017437 -0.000025399 7 1 0.000001690 -0.000007247 0.000003541 8 1 -0.000005321 -0.000003588 -0.000001353 9 1 0.000000648 -0.000000485 -0.000005552 10 1 0.000003409 -0.000004594 0.000008554 11 6 0.000001861 0.000004135 -0.000007360 12 6 0.000002125 0.000000573 0.000009182 13 1 0.000000891 -0.000001463 0.000000419 14 1 -0.000001873 -0.000003974 0.000004087 15 1 -0.000001339 -0.000000854 -0.000002010 16 1 0.000000959 0.000000905 -0.000003533 17 16 0.000010145 0.000023971 -0.000010679 18 8 0.000002217 -0.000017283 0.000002352 19 8 0.000017099 -0.000006360 -0.000021536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030979 RMS 0.000010924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026179 RMS 0.000005336 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.02D-07 DEPred=-8.84D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.92D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00809 0.01060 0.01313 0.01757 Eigenvalues --- 0.01862 0.02044 0.02851 0.02935 0.03119 Eigenvalues --- 0.03347 0.04551 0.05108 0.05838 0.06630 Eigenvalues --- 0.07863 0.08176 0.09957 0.10976 0.11863 Eigenvalues --- 0.14046 0.15569 0.15991 0.15999 0.16001 Eigenvalues --- 0.16039 0.16052 0.18211 0.20550 0.24257 Eigenvalues --- 0.24798 0.25125 0.25484 0.26847 0.30470 Eigenvalues --- 0.31075 0.32731 0.33094 0.33347 0.33794 Eigenvalues --- 0.35696 0.35821 0.35877 0.35959 0.36038 Eigenvalues --- 0.36140 0.40874 0.55048 0.59980 0.70964 Eigenvalues --- 0.85561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15906 -0.09147 -0.14188 0.08045 -0.00615 Iteration 1 RMS(Cart)= 0.00016345 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82111 0.00000 -0.00003 0.00000 -0.00003 2.82109 R2 2.53720 0.00002 0.00000 0.00005 0.00005 2.53725 R3 2.04666 0.00000 0.00002 -0.00001 0.00002 2.04667 R4 2.85327 0.00001 0.00004 -0.00002 0.00002 2.85329 R5 2.08722 -0.00001 0.00000 -0.00002 -0.00002 2.08720 R6 3.55109 0.00002 0.00005 0.00002 0.00007 3.55116 R7 2.80503 0.00000 -0.00001 -0.00001 -0.00001 2.80502 R8 2.52336 0.00000 0.00001 -0.00001 -0.00001 2.52335 R9 2.88508 -0.00001 -0.00003 -0.00001 -0.00004 2.88504 R10 2.51961 0.00000 -0.00001 0.00001 0.00000 2.51961 R11 2.86196 -0.00001 -0.00004 -0.00002 -0.00006 2.86190 R12 2.09458 0.00000 -0.00002 0.00001 0.00000 2.09458 R13 2.72879 0.00003 0.00011 0.00002 0.00012 2.72892 R14 2.03985 0.00001 0.00001 0.00002 0.00003 2.03988 R15 2.04476 0.00000 0.00000 0.00000 -0.00001 2.04476 R16 2.04287 0.00000 0.00001 0.00001 0.00001 2.04289 R17 2.04071 0.00000 0.00000 -0.00001 -0.00001 2.04070 R18 2.04218 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.75128 -0.00001 -0.00003 0.00000 -0.00003 2.75125 R20 3.21650 0.00001 0.00001 0.00001 0.00002 3.21653 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07116 0.00001 0.00006 0.00002 0.00008 2.07123 A3 2.18563 -0.00001 -0.00005 -0.00002 -0.00007 2.18556 A4 1.92263 0.00000 -0.00001 -0.00002 -0.00004 1.92259 A5 1.98931 0.00000 0.00000 0.00002 0.00002 1.98934 A6 1.82951 0.00000 0.00005 -0.00003 0.00002 1.82953 A7 1.97248 0.00000 0.00000 -0.00002 -0.00002 1.97246 A8 1.81539 0.00000 -0.00008 0.00005 -0.00003 1.81536 A9 1.92095 0.00000 0.00004 0.00000 0.00004 1.92099 A10 1.96103 0.00000 0.00002 0.00000 0.00003 1.96106 A11 2.13985 0.00000 -0.00002 -0.00001 -0.00003 2.13982 A12 2.18224 0.00000 0.00000 0.00001 0.00001 2.18225 A13 1.96104 0.00000 -0.00001 0.00002 0.00001 1.96104 A14 2.19186 0.00000 0.00002 -0.00001 0.00001 2.19188 A15 2.13028 0.00000 -0.00001 -0.00001 -0.00002 2.13026 A16 1.89798 0.00000 0.00003 0.00004 0.00007 1.89805 A17 1.99542 0.00000 0.00004 -0.00001 0.00003 1.99545 A18 1.89138 0.00000 -0.00001 -0.00003 -0.00004 1.89134 A19 2.00210 0.00000 0.00002 0.00003 0.00004 2.00214 A20 1.86396 0.00000 -0.00001 -0.00004 -0.00005 1.86392 A21 1.80338 0.00000 -0.00008 0.00000 -0.00008 1.80331 A22 2.00668 0.00000 0.00002 0.00000 0.00002 2.00670 A23 2.19889 -0.00001 -0.00004 -0.00002 -0.00006 2.19883 A24 2.07731 0.00000 0.00002 0.00002 0.00003 2.07734 A25 2.15353 0.00000 0.00001 0.00000 0.00001 2.15355 A26 2.15655 0.00000 -0.00001 0.00000 -0.00001 2.15653 A27 1.97304 0.00000 0.00000 0.00000 0.00000 1.97304 A28 2.15736 0.00000 0.00001 0.00001 0.00001 2.15737 A29 2.15409 0.00000 0.00000 0.00000 -0.00001 2.15408 A30 1.97161 0.00000 -0.00001 0.00000 -0.00001 1.97160 A31 1.86848 0.00001 0.00001 0.00005 0.00006 1.86854 A32 1.69170 0.00000 0.00002 0.00000 0.00001 1.69172 A33 1.94264 -0.00001 -0.00004 -0.00004 -0.00008 1.94256 A34 2.03451 0.00000 -0.00004 0.00001 -0.00003 2.03447 D1 0.88543 0.00000 -0.00005 0.00001 -0.00004 0.88539 D2 3.12384 0.00000 -0.00006 -0.00002 -0.00008 3.12376 D3 -1.05791 0.00000 0.00003 -0.00003 0.00000 -1.05791 D4 -2.24980 0.00000 -0.00004 -0.00003 -0.00006 -2.24986 D5 -0.01140 0.00000 -0.00005 -0.00005 -0.00010 -0.01150 D6 2.09004 0.00000 0.00004 -0.00006 -0.00002 2.09002 D7 0.03623 0.00000 0.00003 0.00001 0.00004 0.03627 D8 -3.13276 0.00000 -0.00001 -0.00003 -0.00005 -3.13280 D9 -3.11219 0.00000 0.00002 0.00005 0.00006 -3.11213 D10 0.00200 0.00000 -0.00003 0.00001 -0.00002 0.00198 D11 -0.87257 0.00000 -0.00002 -0.00012 -0.00014 -0.87271 D12 2.28011 0.00000 0.00004 -0.00017 -0.00013 2.27998 D13 -3.12017 0.00000 -0.00001 -0.00012 -0.00013 -3.12030 D14 0.03251 0.00000 0.00005 -0.00017 -0.00011 0.03239 D15 1.07994 0.00000 -0.00001 -0.00014 -0.00015 1.07980 D16 -2.05056 0.00000 0.00005 -0.00019 -0.00013 -2.05070 D17 2.94256 -0.00001 -0.00016 -0.00003 -0.00019 2.94238 D18 0.93819 0.00000 -0.00012 0.00000 -0.00012 0.93807 D19 0.92343 0.00000 -0.00013 -0.00001 -0.00014 0.92329 D20 -1.08094 0.00000 -0.00009 0.00002 -0.00007 -1.08102 D21 -1.19438 0.00000 -0.00010 -0.00002 -0.00012 -1.19450 D22 3.08443 0.00000 -0.00007 0.00001 -0.00005 3.08437 D23 -0.00269 0.00000 0.00007 0.00019 0.00026 -0.00243 D24 -3.14119 0.00000 0.00009 0.00017 0.00025 -3.14094 D25 3.12750 0.00000 0.00001 0.00024 0.00024 3.12774 D26 -0.01100 0.00000 0.00003 0.00022 0.00024 -0.01076 D27 -0.00266 0.00000 -0.00003 0.00004 0.00001 -0.00265 D28 3.12002 0.00000 -0.00007 -0.00002 -0.00009 3.11993 D29 -3.13173 0.00000 0.00004 -0.00001 0.00002 -3.13171 D30 -0.00905 0.00000 0.00000 -0.00008 -0.00008 -0.00913 D31 0.88025 0.00000 -0.00007 -0.00015 -0.00022 0.88003 D32 -3.14032 0.00000 0.00001 -0.00008 -0.00007 -3.14039 D33 -1.13975 0.00000 -0.00007 -0.00011 -0.00018 -1.13992 D34 -2.26431 0.00000 -0.00009 -0.00013 -0.00022 -2.26452 D35 -0.00169 0.00000 -0.00001 -0.00006 -0.00007 -0.00176 D36 1.99888 0.00000 -0.00009 -0.00009 -0.00018 1.99870 D37 0.00175 0.00000 0.00007 -0.00004 0.00003 0.00178 D38 3.12992 0.00000 0.00005 0.00014 0.00019 3.13011 D39 -3.13647 0.00000 0.00009 -0.00006 0.00003 -3.13644 D40 -0.00829 0.00000 0.00007 0.00012 0.00018 -0.00811 D41 -0.92830 0.00000 0.00000 0.00005 0.00005 -0.92825 D42 2.23865 0.00000 0.00004 0.00009 0.00013 2.23878 D43 3.09596 0.00000 -0.00009 0.00001 -0.00009 3.09587 D44 -0.02028 0.00000 -0.00006 0.00005 -0.00001 -0.02029 D45 1.10933 0.00000 0.00000 0.00001 0.00001 1.10934 D46 -2.00691 0.00000 0.00004 0.00005 0.00009 -2.00682 D47 0.99938 0.00000 -0.00008 -0.00002 -0.00011 0.99928 D48 -1.04261 0.00000 -0.00011 -0.00004 -0.00015 -1.04275 D49 3.12261 0.00000 -0.00008 -0.00005 -0.00014 3.12248 D50 0.06197 0.00000 0.00016 0.00002 0.00018 0.06215 D51 -1.88194 -0.00001 0.00015 -0.00002 0.00013 -1.88181 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.003499D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8792 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,12) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,19) 1.444 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0794 -DE/DX = 0.0 ! ! R15 R(11,13) 1.082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.081 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0799 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.103 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6687 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2272 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1584 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.9793 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.8232 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.0147 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.014 -DE/DX = 0.0 ! ! A9 A(8,2,17) 110.0623 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3588 -DE/DX = 0.0 ! ! A11 A(2,3,12) 122.6045 -DE/DX = 0.0 ! ! A12 A(4,3,12) 125.0334 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3591 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5845 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0561 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7462 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.3292 -DE/DX = 0.0 ! ! A18 A(4,5,19) 108.3682 -DE/DX = 0.0 ! ! A19 A(6,5,9) 114.7117 -DE/DX = 0.0 ! ! A20 A(6,5,19) 106.7972 -DE/DX = 0.0 ! ! A21 A(9,5,19) 103.3263 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9741 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.987 -DE/DX = 0.0 ! ! A24 A(5,6,10) 119.0209 -DE/DX = 0.0 ! ! A25 A(4,11,13) 123.3884 -DE/DX = 0.0 ! ! A26 A(4,11,14) 123.561 -DE/DX = 0.0 ! ! A27 A(13,11,14) 113.0467 -DE/DX = 0.0 ! ! A28 A(3,12,15) 123.6075 -DE/DX = 0.0 ! ! A29 A(3,12,16) 123.4201 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.9647 -DE/DX = 0.0 ! ! A31 A(2,17,18) 107.0559 -DE/DX = 0.0 ! ! A32 A(2,17,19) 96.9274 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.3051 -DE/DX = 0.0 ! ! A34 A(5,19,17) 116.5686 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7316 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.9826 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -60.614 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -128.9039 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.6529 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 119.7505 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0761 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -179.4938 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.3155 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.1147 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -49.9948 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 130.6405 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -178.7727 -DE/DX = 0.0 ! ! D14 D(8,2,3,12) 1.8626 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 61.8762 -DE/DX = 0.0 ! ! D16 D(17,2,3,12) -117.4886 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 168.5965 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) 53.7543 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) 52.9086 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) -61.9335 -DE/DX = 0.0 ! ! D21 D(8,2,17,18) -68.4332 -DE/DX = 0.0 ! ! D22 D(8,2,17,19) 176.7247 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.154 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -179.9769 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 179.1924 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) -0.6305 -DE/DX = 0.0 ! ! D27 D(2,3,12,15) -0.1524 -DE/DX = 0.0 ! ! D28 D(2,3,12,16) 178.7641 -DE/DX = 0.0 ! ! D29 D(4,3,12,15) -179.4349 -DE/DX = 0.0 ! ! D30 D(4,3,12,16) -0.5184 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4346 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -179.9269 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) -65.3026 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -129.7354 -DE/DX = 0.0 ! ! D35 D(11,4,5,9) -0.0968 -DE/DX = 0.0 ! ! D36 D(11,4,5,19) 114.5274 -DE/DX = 0.0 ! ! D37 D(3,4,11,13) 0.1 -DE/DX = 0.0 ! ! D38 D(3,4,11,14) 179.3314 -DE/DX = 0.0 ! ! D39 D(5,4,11,13) -179.7067 -DE/DX = 0.0 ! ! D40 D(5,4,11,14) -0.4753 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1874 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 128.2651 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 177.3855 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -1.162 -DE/DX = 0.0 ! ! D45 D(19,5,6,1) 63.5597 -DE/DX = 0.0 ! ! D46 D(19,5,6,10) -114.9877 -DE/DX = 0.0 ! ! D47 D(4,5,19,17) 57.2605 -DE/DX = 0.0 ! ! D48 D(6,5,19,17) -59.7371 -DE/DX = 0.0 ! ! D49 D(9,5,19,17) 178.9125 -DE/DX = 0.0 ! ! D50 D(2,17,19,5) 3.5506 -DE/DX = 0.0 ! ! D51 D(18,17,19,5) -107.8273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527036 -0.186041 1.884016 2 6 0 0.423846 0.884316 0.848474 3 6 0 -0.959700 0.891754 0.243903 4 6 0 -1.391241 -0.458858 -0.195347 5 6 0 -0.328473 -1.522629 0.068809 6 6 0 0.124379 -1.410945 1.509682 7 1 0 0.906879 0.074283 2.864290 8 1 0 0.747352 1.880563 1.198861 9 1 0 -0.616779 -2.544795 -0.248393 10 1 0 0.122565 -2.294913 2.129190 11 6 0 -2.561335 -0.753136 -0.762821 12 6 0 -1.684430 2.006317 0.119195 13 1 0 -3.327609 -0.016157 -0.964070 14 1 0 -2.838031 -1.748835 -1.080115 15 1 0 -1.343720 2.979778 0.439300 16 1 0 -2.667611 2.029985 -0.328754 17 16 0 1.530566 0.303828 -0.554890 18 8 0 1.258420 1.164392 -1.697278 19 8 0 0.821791 -1.230826 -0.753943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492869 0.000000 3 C 2.462112 1.509888 0.000000 4 C 2.842176 2.487613 1.484359 0.000000 5 C 2.411087 2.639554 2.501670 1.526716 0.000000 6 C 1.342627 2.407301 2.842507 2.471982 1.514485 7 H 1.083045 2.225531 3.319459 3.863544 3.448324 8 H 2.188340 1.104507 2.191738 3.462700 3.743813 9 H 3.379231 3.747641 3.488526 2.225699 1.108404 10 H 2.161261 3.440712 3.857519 3.326586 2.246114 11 C 4.106748 3.766806 2.506868 1.333321 2.503877 12 C 3.579331 2.497111 1.335304 2.502396 3.780823 13 H 4.795701 4.262579 2.809002 2.129892 3.511568 14 H 4.748902 4.614410 3.500551 2.130740 2.769310 15 H 3.950867 2.771764 2.132018 3.497036 4.630299 16 H 4.473578 3.500790 2.130837 2.800225 4.272083 17 S 2.682407 1.879156 2.680513 3.041039 2.679733 18 O 3.896699 2.693662 2.960164 3.451296 3.585718 19 O 2.852593 2.683268 2.945293 2.409455 1.444014 6 7 8 9 10 6 C 0.000000 7 H 2.157121 0.000000 8 H 3.364333 2.462063 0.000000 9 H 2.219405 4.343950 4.851720 0.000000 10 H 1.079441 2.601656 4.323248 2.502393 0.000000 11 C 3.579112 5.086164 4.661757 2.693692 4.236050 12 C 4.108883 4.240658 2.663655 4.689095 5.079950 13 H 4.470022 5.709239 4.988098 3.775553 5.163786 14 H 3.949315 5.736414 5.587596 2.501854 4.400337 15 H 4.751787 4.403144 2.481490 5.614470 5.729580 16 H 4.797401 5.176609 3.744050 5.014078 5.703623 17 S 3.029896 3.483170 2.484987 3.580458 3.992519 18 O 4.266498 4.703172 3.026832 4.401557 5.281933 19 O 2.375463 3.847358 3.674198 2.012853 3.151770 11 12 13 14 15 11 C 0.000000 12 C 3.026796 0.000000 13 H 1.082042 2.822038 0.000000 14 H 1.081042 4.107348 1.804252 0.000000 15 H 4.106377 1.079897 3.857576 5.186653 0.000000 16 H 2.818771 1.080678 2.241857 3.856562 1.801305 17 S 4.231319 3.699873 4.885865 4.855298 4.051006 18 O 4.375003 3.559322 4.791967 5.064454 3.825144 19 O 3.416696 4.186001 4.328636 3.710663 4.882874 16 17 18 19 16 H 0.000000 17 S 4.544826 0.000000 18 O 4.246861 1.455914 0.000000 19 O 4.794748 1.702101 2.611053 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349194 -0.986225 1.704241 2 6 0 0.458463 0.401225 1.164146 3 6 0 -0.851652 0.822441 0.542907 4 6 0 -1.376232 -0.188713 -0.408778 5 6 0 -0.460134 -1.404186 -0.528166 6 6 0 -0.140059 -1.910914 0.862677 7 1 0 0.657089 -1.171843 2.725873 8 1 0 0.847985 1.136342 1.890652 9 1 0 -0.820718 -2.180341 -1.232525 10 1 0 -0.293589 -2.955421 1.087681 11 6 0 -2.509935 -0.086124 -1.102996 12 6 0 -1.441397 1.986286 0.826988 13 1 0 -3.172522 0.766893 -1.038538 14 1 0 -2.856274 -0.839572 -1.796551 15 1 0 -1.034271 2.709792 1.517614 16 1 0 -2.368714 2.309411 0.375835 17 16 0 1.629922 0.257049 -0.298087 18 8 0 1.560561 1.515709 -1.026543 19 8 0 0.788538 -0.977056 -1.114301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573000 1.1201662 0.9690909 ********************************************************************** 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 -- -1.17310 -1.11267 -1.03894 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90310 -0.86573 -0.79889 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54780 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03447 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11654 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22385 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095671 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414630 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912326 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047107 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843445 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250184 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.850328 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821074 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851078 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835806 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311809 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360076 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839295 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843082 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839185 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837234 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822561 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652736 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 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572372 Mulliken charges: 1 1 C -0.095671 2 C -0.414630 3 C 0.087674 4 C -0.047107 5 C 0.156555 6 C -0.250184 7 H 0.149672 8 H 0.178926 9 H 0.148922 10 H 0.164194 11 C -0.311809 12 C -0.360076 13 H 0.160705 14 H 0.156918 15 H 0.160815 16 H 0.162766 17 S 1.177439 18 O -0.652736 19 O -0.572372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054001 2 C -0.235705 3 C 0.087674 4 C -0.047107 5 C 0.305477 6 C -0.085990 11 C 0.005814 12 C -0.036495 17 S 1.177439 18 O -0.652736 19 O -0.572372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7574 Y= -1.5135 Z= 3.5017 Tot= 3.8893 N-N= 3.528268526340D+02 E-N=-6.337254783339D+02 KE=-3.453673857127D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|WLT113|16-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||WLT_ex ercise 3_other DA_exo product_opt||0,1|C,0.5270362538,-0.1860411426,1. 8840162901|C,0.423846081,0.8843156833,0.8484744868|C,-0.9596998174,0.8 917537696,0.2439029292|C,-1.3912409977,-0.4588583311,-0.1953466009|C,- 0.3284727857,-1.5226293279,0.068808721|C,0.1243786335,-1.4109449977,1. 5096823619|H,0.9068792479,0.074283196,2.8642903056|H,0.7473524037,1.88 05633174,1.1988606922|H,-0.6167786877,-2.5447946398,-0.2483932569|H,0. 1225650459,-2.2949130383,2.1291900292|C,-2.5613351042,-0.7531358155,-0 .7628205781|C,-1.6844296758,2.0063168413,0.1191950999|H,-3.3276085821, -0.0161570216,-0.9640701407|H,-2.8380308846,-1.7488348254,-1.080114742 |H,-1.343720204,2.9797784707,0.4393003527|H,-2.6676108951,2.0299854,-0 .3287541995|S,1.5305658593,0.3038276039,-0.55489037|O,1.2584195896,1.1 643924151,-1.6972781544|O,0.8217908996,-1.2308264175,-0.7539429162||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=7.142e-009|RMSF=1. 092e-005|Dipole=-0.1477702,-0.0387214,1.5225057|PG=C01 [X(C8H8O2S1)]|| @ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 15:17:32 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\WLT_exercise 3_other DA_exo product_opt.chk" --------------------------------------- WLT_exercise 3_other DA_exo product_opt --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5270362538,-0.1860411426,1.8840162901 C,0,0.423846081,0.8843156833,0.8484744868 C,0,-0.9596998174,0.8917537696,0.2439029292 C,0,-1.3912409977,-0.4588583311,-0.1953466009 C,0,-0.3284727857,-1.5226293279,0.068808721 C,0,0.1243786335,-1.4109449977,1.5096823619 H,0,0.9068792479,0.074283196,2.8642903056 H,0,0.7473524037,1.8805633174,1.1988606922 H,0,-0.6167786877,-2.5447946398,-0.2483932569 H,0,0.1225650459,-2.2949130383,2.1291900292 C,0,-2.5613351042,-0.7531358155,-0.7628205781 C,0,-1.6844296758,2.0063168413,0.1191950999 H,0,-3.3276085821,-0.0161570216,-0.9640701407 H,0,-2.8380308846,-1.7488348254,-1.080114742 H,0,-1.343720204,2.9797784707,0.4393003527 H,0,-2.6676108951,2.0299854,-0.3287541995 S,0,1.5305658593,0.3038276039,-0.55489037 O,0,1.2584195896,1.1643924151,-1.6972781544 O,0,0.8217908996,-1.2308264175,-0.7539429162 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8792 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5145 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.444 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0794 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.081 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7021 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.103 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6687 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.2272 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1584 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 113.9793 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.8232 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 113.0147 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 104.014 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 110.0623 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3588 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 122.6045 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 125.0334 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3591 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.5845 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.0561 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7462 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 114.3292 calculate D2E/DX2 analytically ! ! A18 A(4,5,19) 108.3682 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 114.7117 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 106.7972 calculate D2E/DX2 analytically ! ! A21 A(9,5,19) 103.3263 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9741 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.987 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 119.0209 calculate D2E/DX2 analytically ! ! A25 A(4,11,13) 123.3884 calculate D2E/DX2 analytically ! ! A26 A(4,11,14) 123.561 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 113.0467 calculate D2E/DX2 analytically ! ! A28 A(3,12,15) 123.6075 calculate D2E/DX2 analytically ! ! A29 A(3,12,16) 123.4201 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 112.9647 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 107.0559 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 96.9274 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.3051 calculate D2E/DX2 analytically ! ! A34 A(5,19,17) 116.5686 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.7316 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.9826 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -60.614 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -128.9039 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.6529 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 119.7505 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0761 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -179.4938 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -178.3155 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.1147 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -49.9948 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 130.6405 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -178.7727 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,12) 1.8626 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 61.8762 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,12) -117.4886 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 168.5965 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) 53.7543 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,18) 52.9086 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,19) -61.9335 calculate D2E/DX2 analytically ! ! D21 D(8,2,17,18) -68.4332 calculate D2E/DX2 analytically ! ! D22 D(8,2,17,19) 176.7247 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.154 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -179.9769 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) 179.1924 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,11) -0.6305 calculate D2E/DX2 analytically ! ! D27 D(2,3,12,15) -0.1524 calculate D2E/DX2 analytically ! ! D28 D(2,3,12,16) 178.7641 calculate D2E/DX2 analytically ! ! D29 D(4,3,12,15) -179.4349 calculate D2E/DX2 analytically ! ! D30 D(4,3,12,16) -0.5184 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 50.4346 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -179.9269 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,19) -65.3026 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -129.7354 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,9) -0.0968 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,19) 114.5274 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,13) 0.1 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,14) 179.3314 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,13) -179.7067 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,14) -0.4753 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -53.1874 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,10) 128.2651 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 177.3855 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,10) -1.162 calculate D2E/DX2 analytically ! ! D45 D(19,5,6,1) 63.5597 calculate D2E/DX2 analytically ! ! D46 D(19,5,6,10) -114.9877 calculate D2E/DX2 analytically ! ! D47 D(4,5,19,17) 57.2605 calculate D2E/DX2 analytically ! ! D48 D(6,5,19,17) -59.7371 calculate D2E/DX2 analytically ! ! D49 D(9,5,19,17) 178.9125 calculate D2E/DX2 analytically ! ! D50 D(2,17,19,5) 3.5506 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,5) -107.8273 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527036 -0.186041 1.884016 2 6 0 0.423846 0.884316 0.848474 3 6 0 -0.959700 0.891754 0.243903 4 6 0 -1.391241 -0.458858 -0.195347 5 6 0 -0.328473 -1.522629 0.068809 6 6 0 0.124379 -1.410945 1.509682 7 1 0 0.906879 0.074283 2.864290 8 1 0 0.747352 1.880563 1.198861 9 1 0 -0.616779 -2.544795 -0.248393 10 1 0 0.122565 -2.294913 2.129190 11 6 0 -2.561335 -0.753136 -0.762821 12 6 0 -1.684430 2.006317 0.119195 13 1 0 -3.327609 -0.016157 -0.964070 14 1 0 -2.838031 -1.748835 -1.080115 15 1 0 -1.343720 2.979778 0.439300 16 1 0 -2.667611 2.029985 -0.328754 17 16 0 1.530566 0.303828 -0.554890 18 8 0 1.258420 1.164392 -1.697278 19 8 0 0.821791 -1.230826 -0.753943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492869 0.000000 3 C 2.462112 1.509888 0.000000 4 C 2.842176 2.487613 1.484359 0.000000 5 C 2.411087 2.639554 2.501670 1.526716 0.000000 6 C 1.342627 2.407301 2.842507 2.471982 1.514485 7 H 1.083045 2.225531 3.319459 3.863544 3.448324 8 H 2.188340 1.104507 2.191738 3.462700 3.743813 9 H 3.379231 3.747641 3.488526 2.225699 1.108404 10 H 2.161261 3.440712 3.857519 3.326586 2.246114 11 C 4.106748 3.766806 2.506868 1.333321 2.503877 12 C 3.579331 2.497111 1.335304 2.502396 3.780823 13 H 4.795701 4.262579 2.809002 2.129892 3.511568 14 H 4.748902 4.614410 3.500551 2.130740 2.769310 15 H 3.950867 2.771764 2.132018 3.497036 4.630299 16 H 4.473578 3.500790 2.130837 2.800225 4.272083 17 S 2.682407 1.879156 2.680513 3.041039 2.679733 18 O 3.896699 2.693662 2.960164 3.451296 3.585718 19 O 2.852593 2.683268 2.945293 2.409455 1.444014 6 7 8 9 10 6 C 0.000000 7 H 2.157121 0.000000 8 H 3.364333 2.462063 0.000000 9 H 2.219405 4.343950 4.851720 0.000000 10 H 1.079441 2.601656 4.323248 2.502393 0.000000 11 C 3.579112 5.086164 4.661757 2.693692 4.236050 12 C 4.108883 4.240658 2.663655 4.689095 5.079950 13 H 4.470022 5.709239 4.988098 3.775553 5.163786 14 H 3.949315 5.736414 5.587596 2.501854 4.400337 15 H 4.751787 4.403144 2.481490 5.614470 5.729580 16 H 4.797401 5.176609 3.744050 5.014078 5.703623 17 S 3.029896 3.483170 2.484987 3.580458 3.992519 18 O 4.266498 4.703172 3.026832 4.401557 5.281933 19 O 2.375463 3.847358 3.674198 2.012853 3.151770 11 12 13 14 15 11 C 0.000000 12 C 3.026796 0.000000 13 H 1.082042 2.822038 0.000000 14 H 1.081042 4.107348 1.804252 0.000000 15 H 4.106377 1.079897 3.857576 5.186653 0.000000 16 H 2.818771 1.080678 2.241857 3.856562 1.801305 17 S 4.231319 3.699873 4.885865 4.855298 4.051006 18 O 4.375003 3.559322 4.791967 5.064454 3.825144 19 O 3.416696 4.186001 4.328636 3.710663 4.882874 16 17 18 19 16 H 0.000000 17 S 4.544826 0.000000 18 O 4.246861 1.455914 0.000000 19 O 4.794748 1.702101 2.611053 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349194 -0.986225 1.704241 2 6 0 0.458463 0.401225 1.164146 3 6 0 -0.851652 0.822441 0.542907 4 6 0 -1.376232 -0.188713 -0.408778 5 6 0 -0.460134 -1.404186 -0.528166 6 6 0 -0.140059 -1.910914 0.862677 7 1 0 0.657089 -1.171843 2.725873 8 1 0 0.847985 1.136342 1.890652 9 1 0 -0.820718 -2.180341 -1.232525 10 1 0 -0.293589 -2.955421 1.087681 11 6 0 -2.509935 -0.086124 -1.102996 12 6 0 -1.441397 1.986286 0.826988 13 1 0 -3.172522 0.766893 -1.038538 14 1 0 -2.856274 -0.839572 -1.796551 15 1 0 -1.034271 2.709792 1.517614 16 1 0 -2.368714 2.309411 0.375835 17 16 0 1.629922 0.257049 -0.298087 18 8 0 1.560561 1.515709 -1.026543 19 8 0 0.788538 -0.977056 -1.114301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573000 1.1201662 0.9690909 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268526340 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Other Diels-Alder\Exo\WLT_exercise 3_other DA_exo product_opt.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) = -0.323588742035E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.50D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17310 -1.11267 -1.03894 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90310 -0.86573 -0.79889 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54780 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03447 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11654 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22385 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095671 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414630 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912326 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047107 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843445 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250185 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.850328 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821074 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851078 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835806 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311809 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360076 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839295 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843082 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839185 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837234 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822561 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652736 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 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572372 Mulliken charges: 1 1 C -0.095671 2 C -0.414630 3 C 0.087674 4 C -0.047107 5 C 0.156555 6 C -0.250185 7 H 0.149672 8 H 0.178926 9 H 0.148922 10 H 0.164194 11 C -0.311809 12 C -0.360076 13 H 0.160705 14 H 0.156918 15 H 0.160815 16 H 0.162766 17 S 1.177439 18 O -0.652736 19 O -0.572372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054001 2 C -0.235705 3 C 0.087674 4 C -0.047107 5 C 0.305477 6 C -0.085990 11 C 0.005814 12 C -0.036495 17 S 1.177439 18 O -0.652736 19 O -0.572372 APT charges: 1 1 C -0.051631 2 C -0.547178 3 C 0.177706 4 C -0.046753 5 C 0.368555 6 C -0.365484 7 H 0.173208 8 H 0.170814 9 H 0.104677 10 H 0.202666 11 C -0.393409 12 C -0.468731 13 H 0.170113 14 H 0.202110 15 H 0.205936 16 H 0.175462 17 S 1.409613 18 O -0.714706 19 O -0.772961 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121577 2 C -0.376364 3 C 0.177706 4 C -0.046753 5 C 0.473232 6 C -0.162817 11 C -0.021187 12 C -0.087333 17 S 1.409613 18 O -0.714706 19 O -0.772961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7574 Y= -1.5135 Z= 3.5017 Tot= 3.8893 N-N= 3.528268526340D+02 E-N=-6.337254783770D+02 KE=-3.453673857001D+01 Exact polarizability: 89.185 7.495 110.078 9.827 12.789 79.793 Approx polarizability: 63.273 7.835 92.947 10.000 9.842 63.859 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.6831 -1.0952 -0.5026 0.0459 0.1800 0.3913 Low frequencies --- 55.6668 111.1343 177.5319 Diagonal vibrational polarizability: 31.2338769 11.5887473 24.4113792 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 -- 55.6668 111.1343 177.5319 Red. masses -- 4.0857 6.3258 5.3443 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3180 4.3194 4.9797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 2 6 -0.04 -0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 3 6 0.01 0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 4 6 -0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 5 6 0.01 0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 6 6 0.02 -0.03 -0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 7 1 -0.06 -0.06 -0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 8 1 -0.07 -0.04 0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 9 1 0.04 0.03 -0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 10 1 0.04 -0.04 -0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 11 6 -0.19 -0.16 0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 12 6 0.11 0.10 -0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 13 1 -0.26 -0.23 0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 14 1 -0.24 -0.21 0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 15 1 0.16 0.15 -0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 16 1 0.16 0.14 -0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 17 16 0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 8 0.12 0.05 0.12 -0.41 0.07 0.02 0.09 0.12 0.21 19 8 -0.02 0.09 -0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 4 5 6 A A A Frequencies -- 226.4027 293.3288 302.7317 Red. masses -- 7.0823 6.4250 3.2773 Frc consts -- 0.2139 0.3257 0.1770 IR Inten -- 14.5992 5.3022 5.4905 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 2 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 3 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 4 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.02 -0.03 -0.01 5 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 6 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 7 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.14 8 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 9 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 10 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 11 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 12 6 -0.01 0.08 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 13 1 0.05 0.10 -0.03 0.04 0.14 0.26 0.10 0.35 0.25 14 1 0.10 0.15 -0.14 -0.13 0.16 0.15 -0.27 0.37 0.03 15 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 16 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 17 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 18 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 19 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 7 8 9 A A A Frequencies -- 345.4327 363.6953 392.4313 Red. masses -- 3.5125 6.8676 2.6573 Frc consts -- 0.2469 0.5352 0.2411 IR Inten -- 0.9002 35.0303 2.5084 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 3 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 4 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 5 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 6 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 7 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 8 1 -0.11 0.07 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 9 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 10 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 11 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 12 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 13 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 14 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 15 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 16 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 17 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 18 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 19 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 10 11 12 A A A Frequencies -- 445.4412 470.6219 512.2482 Red. masses -- 3.3249 2.9840 3.6144 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.2006 7.9518 10.0237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 4 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 5 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 6 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.09 0.08 0.03 7 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 8 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 9 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 10 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 11 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 12 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 13 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 14 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 15 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 16 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 17 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.02 19 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 13 14 15 A A A Frequencies -- 562.0196 614.5670 618.2598 Red. masses -- 2.7395 1.8407 1.2964 Frc consts -- 0.5098 0.4096 0.2920 IR Inten -- 9.0165 6.2843 5.1148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 -0.02 0.00 -0.02 2 6 0.14 0.06 0.07 0.04 0.10 0.02 0.02 0.00 -0.04 3 6 0.15 -0.05 0.00 0.00 -0.05 0.06 0.03 0.03 -0.05 4 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 0.05 0.03 -0.04 5 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 -0.02 -0.03 0.03 6 6 0.07 0.08 -0.11 0.00 0.03 -0.07 0.02 -0.06 0.02 7 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 -0.02 0.05 -0.01 8 1 0.14 0.04 0.08 0.06 0.10 0.00 0.00 -0.02 -0.02 9 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 -0.05 -0.04 0.05 10 1 0.32 0.02 -0.19 0.08 0.04 0.01 0.10 -0.07 0.03 11 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 0.01 0.00 0.01 12 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 -0.01 0.00 0.00 13 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 -0.34 -0.32 0.54 14 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 0.34 0.29 -0.47 15 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 -0.07 -0.05 0.10 16 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 0.02 0.02 -0.04 17 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 0.01 0.01 18 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 19 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 -0.06 0.01 0.03 16 17 18 A A A Frequencies -- 630.4366 698.0264 751.2979 Red. masses -- 6.4431 3.5328 4.7990 Frc consts -- 1.5088 1.0142 1.5960 IR Inten -- 59.7798 47.3975 3.1264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 -0.01 0.04 -0.06 2 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 0.05 -0.01 -0.15 3 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 -0.18 -0.17 0.28 4 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 0.21 0.17 -0.27 5 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.02 0.01 6 6 0.04 0.00 0.02 -0.06 0.05 -0.03 0.03 -0.05 0.02 7 1 -0.25 0.07 0.13 0.34 -0.26 -0.16 -0.25 0.22 0.05 8 1 0.04 -0.06 0.01 -0.30 0.07 0.34 0.16 0.04 -0.23 9 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 -0.08 -0.05 0.06 10 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 0.13 -0.05 0.06 11 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 0.02 -0.01 0.04 12 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 -0.02 13 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 0.02 -0.01 0.02 14 1 0.05 -0.09 0.01 -0.04 0.03 0.02 -0.20 -0.22 0.37 15 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 0.21 0.19 -0.34 16 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 0.03 -0.02 -0.07 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 0.01 0.01 0.02 18 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 -0.01 0.00 0.01 19 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 -0.09 0.03 0.07 19 20 21 A A A Frequencies -- 821.2953 837.5900 864.4452 Red. masses -- 2.3187 3.9200 1.8653 Frc consts -- 0.9215 1.6203 0.8213 IR Inten -- 14.0376 3.1127 15.1177 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 4 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 5 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 6 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 7 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 8 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 9 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 10 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 11 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 12 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 13 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 14 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 15 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 16 1 -0.05 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 17 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 22 23 24 A A A Frequencies -- 932.0345 948.8173 966.8459 Red. masses -- 1.7884 1.5848 1.5875 Frc consts -- 0.9154 0.8406 0.8744 IR Inten -- 7.2915 9.8315 3.1924 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 2 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 3 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 4 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 5 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 6 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 7 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 8 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 9 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 10 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 11 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 12 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 13 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 14 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 15 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 16 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 25 26 27 A A A Frequencies -- 1029.6158 1035.9595 1041.9958 Red. masses -- 1.3837 3.1396 1.4160 Frc consts -- 0.8642 1.9852 0.9058 IR Inten -- 15.1107 66.2571 132.9405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 2 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 3 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 4 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 5 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 6 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 7 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 8 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 9 1 -0.03 0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 10 1 -0.01 0.01 0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 11 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 12 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 13 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 14 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 15 1 0.34 0.28 -0.50 -0.09 0.10 -0.02 0.08 0.11 -0.15 16 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 17 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 28 29 30 A A A Frequencies -- 1060.8526 1073.9626 1091.9047 Red. masses -- 2.0682 2.3510 1.9612 Frc consts -- 1.3714 1.5976 1.3777 IR Inten -- 9.5508 139.3679 118.1334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 2 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 3 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 4 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 5 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 6 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 7 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 8 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.43 -0.64 9 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 10 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 11 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 12 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 13 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 14 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 15 1 -0.02 -0.03 0.04 0.10 -0.08 0.00 0.01 0.08 -0.08 16 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.00 -0.10 0.05 0.01 -0.18 0.10 0.00 -0.15 0.09 19 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1118.4923 1145.9234 1195.4755 Red. masses -- 1.7406 1.1683 1.4608 Frc consts -- 1.2830 0.9039 1.2301 IR Inten -- 52.4239 3.5682 6.1325 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 4 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 5 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 6 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 7 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 8 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 9 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 10 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 11 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 12 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 13 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 14 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.09 -0.05 15 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 16 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1198.6446 1225.2700 1258.0634 Red. masses -- 1.4999 2.2689 1.8263 Frc consts -- 1.2697 2.0070 1.7031 IR Inten -- 20.4505 13.9155 41.9309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 4 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 5 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 6 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 7 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 8 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 9 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 10 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.03 -0.02 11 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 12 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 13 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 14 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.04 -0.01 15 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 16 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1311.3222 1312.6970 1330.4698 Red. masses -- 2.2543 2.4290 1.1567 Frc consts -- 2.2839 2.4661 1.2064 IR Inten -- 16.4306 0.2580 18.1693 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 0.01 -0.01 2 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 0.03 -0.03 0.02 3 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 -0.04 0.03 -0.01 4 6 0.00 0.00 0.00 -0.06 0.20 0.08 0.04 -0.02 0.01 5 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 -0.02 0.02 -0.01 6 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 7 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 0.01 0.03 0.00 8 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 -0.05 0.07 -0.04 9 1 -0.04 -0.01 -0.03 0.14 -0.15 0.02 0.06 -0.04 0.02 10 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.04 0.00 0.03 12 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.05 0.01 13 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 -0.28 -0.23 -0.33 14 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 15 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 16 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 -0.05 -0.43 -0.28 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8143 1737.0378 1790.8972 Red. masses -- 1.4492 8.5743 9.7419 Frc consts -- 1.5580 15.2429 18.4092 IR Inten -- 40.2096 6.4298 6.4776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 4 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 5 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 6 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 7 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 8 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 9 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 10 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 11 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 12 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 13 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 14 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 15 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 16 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4646 2705.4983 2720.1937 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0143 4.6041 4.6668 IR Inten -- 0.4984 55.6080 40.0582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 8 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 9 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 10 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 11 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 13 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 14 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 15 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 16 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.15 0.06 -0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7185 2729.3807 2757.8989 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7834 4.7990 4.8052 IR Inten -- 78.7925 75.8566 100.4019 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 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 7 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 8 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 9 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 11 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 13 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 14 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 15 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 16 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2773.0473 2781.0542 2789.7267 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9019 4.8095 4.8370 IR Inten -- 157.4969 169.5641 124.1157 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.13 0.07 -0.42 0.01 0.00 0.03 0.02 -0.01 0.05 8 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 0.02 0.03 0.03 9 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 10 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 -0.01 -0.07 0.01 11 6 0.01 0.00 0.00 0.05 0.00 0.03 0.02 0.00 0.02 12 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.02 -0.05 -0.01 13 1 -0.05 0.06 0.00 -0.37 0.47 0.04 -0.19 0.24 0.02 14 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 -0.10 -0.22 -0.20 15 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 0.24 0.44 0.42 16 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 -0.52 0.18 -0.25 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1329.655371611.137041862.30326 X 0.99514 -0.07496 0.06378 Y 0.07165 0.99603 0.05274 Z -0.06748 -0.04792 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35730 1.12017 0.96909 Zero-point vibrational energy 353111.8 (Joules/Mol) 84.39575 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.09 159.90 255.43 325.74 422.03 (Kelvin) 435.56 497.00 523.28 564.62 640.89 677.12 737.01 808.62 884.22 889.54 907.06 1004.30 1080.95 1181.66 1205.10 1243.74 1340.99 1365.13 1391.07 1481.39 1490.51 1499.20 1526.33 1545.19 1571.01 1609.26 1648.73 1720.02 1724.58 1762.89 1810.07 1886.70 1888.68 1914.25 1943.52 2499.21 2576.70 2594.78 3892.60 3913.75 3918.82 3926.97 3968.00 3989.79 4001.31 4013.79 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143939D-45 -45.841822 -105.554696 Total V=0 0.104861D+17 16.020616 36.888832 Vib (Bot) 0.235156D-59 -59.628643 -137.300025 Vib (Bot) 1 0.371143D+01 0.569541 1.311416 Vib (Bot) 2 0.184248D+01 0.265402 0.611110 Vib (Bot) 3 0.113231D+01 0.053965 0.124258 Vib (Bot) 4 0.871307D+00 -0.059829 -0.137761 Vib (Bot) 5 0.650753D+00 -0.186584 -0.429625 Vib (Bot) 6 0.627233D+00 -0.202571 -0.466437 Vib (Bot) 7 0.535688D+00 -0.271088 -0.624204 Vib (Bot) 8 0.502723D+00 -0.298671 -0.687715 Vib (Bot) 9 0.456687D+00 -0.340382 -0.783758 Vib (Bot) 10 0.386404D+00 -0.412959 -0.950873 Vib (Bot) 11 0.358219D+00 -0.445851 -1.026610 Vib (Bot) 12 0.317343D+00 -0.498472 -1.147774 Vib (Bot) 13 0.275999D+00 -0.559093 -1.287359 Vib (Bot) 14 0.239321D+00 -0.621020 -1.429951 Vib (Bot) 15 0.236970D+00 -0.625306 -1.439820 Vib (V=0) 0.171315D+03 2.233794 5.143502 Vib (V=0) 1 0.424495D+01 0.627873 1.445731 Vib (V=0) 2 0.240911D+01 0.381857 0.879259 Vib (V=0) 3 0.173779D+01 0.239997 0.552614 Vib (V=0) 4 0.150458D+01 0.177415 0.408512 Vib (V=0) 5 0.132066D+01 0.120790 0.278130 Vib (V=0) 6 0.130214D+01 0.114656 0.264006 Vib (V=0) 7 0.123278D+01 0.090884 0.209269 Vib (V=0) 8 0.120904D+01 0.082439 0.189823 Vib (V=0) 9 0.117717D+01 0.070840 0.163115 Vib (V=0) 10 0.113191D+01 0.053811 0.123905 Vib (V=0) 11 0.111508D+01 0.047305 0.108924 Vib (V=0) 12 0.109220D+01 0.038304 0.088198 Vib (V=0) 13 0.107112D+01 0.029837 0.068703 Vib (V=0) 14 0.105432D+01 0.022974 0.052899 Vib (V=0) 15 0.105331D+01 0.022557 0.051940 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715002D+06 5.854307 13.480041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004471 0.000030979 0.000003490 2 6 0.000006895 0.000006605 0.000014528 3 6 -0.000009045 -0.000006583 0.000001071 4 6 0.000007431 -0.000000204 -0.000000536 5 6 -0.000030118 0.000002903 0.000030735 6 6 -0.000012146 -0.000017438 -0.000025400 7 1 0.000001690 -0.000007247 0.000003541 8 1 -0.000005321 -0.000003588 -0.000001353 9 1 0.000000648 -0.000000485 -0.000005552 10 1 0.000003409 -0.000004594 0.000008554 11 6 0.000001862 0.000004136 -0.000007362 12 6 0.000002125 0.000000572 0.000009183 13 1 0.000000891 -0.000001463 0.000000420 14 1 -0.000001872 -0.000003974 0.000004085 15 1 -0.000001340 -0.000000854 -0.000002010 16 1 0.000000960 0.000000905 -0.000003533 17 16 0.000010145 0.000023974 -0.000010680 18 8 0.000002219 -0.000017284 0.000002353 19 8 0.000017098 -0.000006360 -0.000021537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030979 RMS 0.000010924 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026179 RMS 0.000005336 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10451 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16564 0.20019 0.25077 0.25910 Eigenvalues --- 0.26107 0.26827 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30251 0.32568 0.34547 Eigenvalues --- 0.36374 0.43388 0.48691 0.64553 0.77298 Eigenvalues --- 0.78146 Angle between quadratic step and forces= 71.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032043 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82111 0.00000 0.00000 -0.00003 -0.00003 2.82109 R2 2.53720 0.00002 0.00000 0.00005 0.00005 2.53725 R3 2.04666 0.00000 0.00000 0.00001 0.00001 2.04666 R4 2.85327 0.00001 0.00000 0.00002 0.00002 2.85330 R5 2.08722 -0.00001 0.00000 -0.00003 -0.00003 2.08719 R6 3.55109 0.00002 0.00000 0.00007 0.00007 3.55116 R7 2.80503 0.00000 0.00000 -0.00001 -0.00001 2.80502 R8 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R9 2.88508 -0.00001 0.00000 -0.00003 -0.00003 2.88504 R10 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R11 2.86196 -0.00001 0.00000 -0.00007 -0.00007 2.86189 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72879 0.00003 0.00000 0.00013 0.00013 2.72892 R14 2.03985 0.00001 0.00000 0.00004 0.00004 2.03988 R15 2.04476 0.00000 0.00000 -0.00001 -0.00001 2.04475 R16 2.04287 0.00000 0.00000 0.00001 0.00001 2.04289 R17 2.04071 0.00000 0.00000 -0.00001 -0.00001 2.04070 R18 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R19 2.75128 -0.00001 0.00000 -0.00003 -0.00003 2.75125 R20 3.21650 0.00001 0.00000 0.00006 0.00006 3.21656 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07116 0.00001 0.00000 0.00009 0.00009 2.07125 A3 2.18563 -0.00001 0.00000 -0.00009 -0.00009 2.18553 A4 1.92263 0.00000 0.00000 -0.00005 -0.00005 1.92258 A5 1.98931 0.00000 0.00000 0.00003 0.00003 1.98935 A6 1.82951 0.00000 0.00000 0.00000 0.00000 1.82951 A7 1.97248 0.00000 0.00000 -0.00002 -0.00002 1.97246 A8 1.81539 0.00000 0.00000 0.00002 0.00002 1.81540 A9 1.92095 0.00000 0.00000 0.00003 0.00003 1.92098 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A11 2.13985 0.00000 0.00000 -0.00003 -0.00003 2.13983 A12 2.18224 0.00000 0.00000 0.00002 0.00002 2.18226 A13 1.96104 0.00000 0.00000 0.00002 0.00002 1.96106 A14 2.19186 0.00000 0.00000 0.00000 0.00000 2.19187 A15 2.13028 0.00000 0.00000 -0.00003 -0.00003 2.13025 A16 1.89798 0.00000 0.00000 0.00011 0.00011 1.89809 A17 1.99542 0.00000 0.00000 -0.00001 -0.00001 1.99541 A18 1.89138 0.00000 0.00000 -0.00006 -0.00006 1.89132 A19 2.00210 0.00000 0.00000 0.00006 0.00006 2.00216 A20 1.86396 0.00000 0.00000 -0.00007 -0.00007 1.86389 A21 1.80338 0.00000 0.00000 -0.00006 -0.00006 1.80332 A22 2.00668 0.00000 0.00000 0.00002 0.00002 2.00670 A23 2.19889 -0.00001 0.00000 -0.00009 -0.00009 2.19880 A24 2.07731 0.00000 0.00000 0.00007 0.00007 2.07737 A25 2.15353 0.00000 0.00000 0.00001 0.00001 2.15355 A26 2.15655 0.00000 0.00000 -0.00002 -0.00002 2.15653 A27 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 A28 2.15736 0.00000 0.00000 0.00002 0.00002 2.15738 A29 2.15409 0.00000 0.00000 -0.00001 -0.00001 2.15408 A30 1.97161 0.00000 0.00000 -0.00002 -0.00002 1.97159 A31 1.86848 0.00001 0.00000 0.00014 0.00014 1.86861 A32 1.69170 0.00000 0.00000 0.00002 0.00002 1.69172 A33 1.94264 -0.00001 0.00000 -0.00022 -0.00022 1.94242 A34 2.03451 0.00000 0.00000 -0.00005 -0.00005 2.03446 D1 0.88543 0.00000 0.00000 -0.00004 -0.00004 0.88539 D2 3.12384 0.00000 0.00000 -0.00009 -0.00009 3.12375 D3 -1.05791 0.00000 0.00000 -0.00004 -0.00004 -1.05795 D4 -2.24980 0.00000 0.00000 -0.00007 -0.00007 -2.24987 D5 -0.01140 0.00000 0.00000 -0.00012 -0.00012 -0.01152 D6 2.09004 0.00000 0.00000 -0.00007 -0.00007 2.08997 D7 0.03623 0.00000 0.00000 0.00007 0.00007 0.03630 D8 -3.13276 0.00000 0.00000 -0.00003 -0.00003 -3.13279 D9 -3.11219 0.00000 0.00000 0.00011 0.00011 -3.11209 D10 0.00200 0.00000 0.00000 0.00001 0.00001 0.00201 D11 -0.87257 0.00000 0.00000 -0.00025 -0.00025 -0.87282 D12 2.28011 0.00000 0.00000 -0.00030 -0.00030 2.27981 D13 -3.12017 0.00000 0.00000 -0.00023 -0.00023 -3.12040 D14 0.03251 0.00000 0.00000 -0.00028 -0.00028 0.03223 D15 1.07994 0.00000 0.00000 -0.00026 -0.00026 1.07968 D16 -2.05056 0.00000 0.00000 -0.00032 -0.00032 -2.05088 D17 2.94256 -0.00001 0.00000 -0.00031 -0.00031 2.94225 D18 0.93819 0.00000 0.00000 -0.00012 -0.00012 0.93807 D19 0.92343 0.00000 0.00000 -0.00027 -0.00027 0.92316 D20 -1.08094 0.00000 0.00000 -0.00008 -0.00008 -1.08102 D21 -1.19438 0.00000 0.00000 -0.00026 -0.00026 -1.19465 D22 3.08443 0.00000 0.00000 -0.00007 -0.00007 3.08435 D23 -0.00269 0.00000 0.00000 0.00042 0.00042 -0.00227 D24 -3.14119 0.00000 0.00000 0.00049 0.00049 -3.14070 D25 3.12750 0.00000 0.00000 0.00048 0.00048 3.12797 D26 -0.01100 0.00000 0.00000 0.00054 0.00054 -0.01046 D27 -0.00266 0.00000 0.00000 0.00001 0.00001 -0.00265 D28 3.12002 0.00000 0.00000 -0.00006 -0.00006 3.11996 D29 -3.13173 0.00000 0.00000 -0.00004 -0.00004 -3.13177 D30 -0.00905 0.00000 0.00000 -0.00012 -0.00012 -0.00917 D31 0.88025 0.00000 0.00000 -0.00035 -0.00035 0.87990 D32 -3.14032 0.00000 0.00000 -0.00017 -0.00017 -3.14049 D33 -1.13975 0.00000 0.00000 -0.00029 -0.00029 -1.14004 D34 -2.26431 0.00000 0.00000 -0.00041 -0.00041 -2.26472 D35 -0.00169 0.00000 0.00000 -0.00024 -0.00024 -0.00193 D36 1.99888 0.00000 0.00000 -0.00036 -0.00036 1.99852 D37 0.00175 0.00000 0.00000 0.00005 0.00005 0.00180 D38 3.12992 0.00000 0.00000 0.00014 0.00014 3.13007 D39 -3.13647 0.00000 0.00000 0.00013 0.00013 -3.13635 D40 -0.00829 0.00000 0.00000 0.00022 0.00022 -0.00808 D41 -0.92830 0.00000 0.00000 0.00008 0.00008 -0.92822 D42 2.23865 0.00000 0.00000 0.00017 0.00017 2.23882 D43 3.09596 0.00000 0.00000 -0.00006 -0.00006 3.09590 D44 -0.02028 0.00000 0.00000 0.00003 0.00003 -0.02025 D45 1.10933 0.00000 0.00000 0.00003 0.00003 1.10935 D46 -2.00691 0.00000 0.00000 0.00012 0.00012 -2.00680 D47 0.99938 0.00000 0.00000 -0.00012 -0.00012 0.99926 D48 -1.04261 0.00000 0.00000 -0.00019 -0.00019 -1.04280 D49 3.12261 0.00000 0.00000 -0.00019 -0.00019 3.12242 D50 0.06197 0.00000 0.00000 0.00021 0.00021 0.06218 D51 -1.88194 -0.00001 0.00000 0.00011 0.00011 -1.88183 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001377 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.453555D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8792 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,12) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,19) 1.444 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0794 -DE/DX = 0.0 ! ! R15 R(11,13) 1.082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.081 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0799 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.103 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6687 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2272 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1584 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.9793 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.8232 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.0147 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.014 -DE/DX = 0.0 ! ! A9 A(8,2,17) 110.0623 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3588 -DE/DX = 0.0 ! ! A11 A(2,3,12) 122.6045 -DE/DX = 0.0 ! ! A12 A(4,3,12) 125.0334 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3591 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5845 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0561 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7462 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.3292 -DE/DX = 0.0 ! ! A18 A(4,5,19) 108.3682 -DE/DX = 0.0 ! ! A19 A(6,5,9) 114.7117 -DE/DX = 0.0 ! ! A20 A(6,5,19) 106.7972 -DE/DX = 0.0 ! ! A21 A(9,5,19) 103.3263 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9741 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.987 -DE/DX = 0.0 ! ! A24 A(5,6,10) 119.0209 -DE/DX = 0.0 ! ! A25 A(4,11,13) 123.3884 -DE/DX = 0.0 ! ! A26 A(4,11,14) 123.561 -DE/DX = 0.0 ! ! A27 A(13,11,14) 113.0467 -DE/DX = 0.0 ! ! A28 A(3,12,15) 123.6075 -DE/DX = 0.0 ! ! A29 A(3,12,16) 123.4201 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.9647 -DE/DX = 0.0 ! ! A31 A(2,17,18) 107.0559 -DE/DX = 0.0 ! ! A32 A(2,17,19) 96.9274 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.3051 -DE/DX = 0.0 ! ! A34 A(5,19,17) 116.5686 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7316 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.9826 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -60.614 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -128.9039 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.6529 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 119.7505 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0761 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -179.4938 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.3155 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.1147 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -49.9948 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 130.6405 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -178.7727 -DE/DX = 0.0 ! ! D14 D(8,2,3,12) 1.8626 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 61.8762 -DE/DX = 0.0 ! ! D16 D(17,2,3,12) -117.4886 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 168.5965 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) 53.7543 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) 52.9086 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) -61.9335 -DE/DX = 0.0 ! ! D21 D(8,2,17,18) -68.4332 -DE/DX = 0.0 ! ! D22 D(8,2,17,19) 176.7247 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.154 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -179.9769 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 179.1924 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) -0.6305 -DE/DX = 0.0 ! ! D27 D(2,3,12,15) -0.1524 -DE/DX = 0.0 ! ! D28 D(2,3,12,16) 178.7641 -DE/DX = 0.0 ! ! D29 D(4,3,12,15) -179.4349 -DE/DX = 0.0 ! ! D30 D(4,3,12,16) -0.5184 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4346 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -179.9269 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) -65.3026 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -129.7354 -DE/DX = 0.0 ! ! D35 D(11,4,5,9) -0.0968 -DE/DX = 0.0 ! ! D36 D(11,4,5,19) 114.5274 -DE/DX = 0.0 ! ! D37 D(3,4,11,13) 0.1 -DE/DX = 0.0 ! ! D38 D(3,4,11,14) 179.3314 -DE/DX = 0.0 ! ! D39 D(5,4,11,13) -179.7067 -DE/DX = 0.0 ! ! D40 D(5,4,11,14) -0.4753 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1874 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 128.2651 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 177.3855 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -1.162 -DE/DX = 0.0 ! ! D45 D(19,5,6,1) 63.5597 -DE/DX = 0.0 ! ! D46 D(19,5,6,10) -114.9877 -DE/DX = 0.0 ! ! D47 D(4,5,19,17) 57.2605 -DE/DX = 0.0 ! ! D48 D(6,5,19,17) -59.7371 -DE/DX = 0.0 ! ! D49 D(9,5,19,17) 178.9125 -DE/DX = 0.0 ! ! D50 D(2,17,19,5) 3.5506 -DE/DX = 0.0 ! ! D51 D(18,17,19,5) -107.8273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|WLT113|16-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||W LT_exercise 3_other DA_exo product_opt||0,1|C,0.5270362538,-0.18604114 26,1.8840162901|C,0.423846081,0.8843156833,0.8484744868|C,-0.959699817 4,0.8917537696,0.2439029292|C,-1.3912409977,-0.4588583311,-0.195346600 9|C,-0.3284727857,-1.5226293279,0.068808721|C,0.1243786335,-1.41094499 77,1.5096823619|H,0.9068792479,0.074283196,2.8642903056|H,0.7473524037 ,1.8805633174,1.1988606922|H,-0.6167786877,-2.5447946398,-0.2483932569 |H,0.1225650459,-2.2949130383,2.1291900292|C,-2.5613351042,-0.75313581 55,-0.7628205781|C,-1.6844296758,2.0063168413,0.1191950999|H,-3.327608 5821,-0.0161570216,-0.9640701407|H,-2.8380308846,-1.7488348254,-1.0801 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GORDON Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 15:17:43 2017.