Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7388. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.55149 -1.17571 -0.22683 C 1.47604 -1.39484 0.55634 C 0.55528 -0.31282 0.9348 C 0.84676 1.04045 0.40549 C 2.01995 1.18797 -0.46743 C 2.82937 0.15066 -0.75967 H -1.16792 0.17946 2.12471 H 3.2404 -1.97679 -0.49353 H 1.24945 -2.38682 0.94713 C -0.5294 -0.58082 1.69606 C 0.05557 2.10303 0.65374 H 2.20512 2.18549 -0.8675 H 3.70181 0.26197 -1.40064 H 0.21675 3.07562 0.20848 O -1.79793 -1.41347 -1.15558 S -2.08158 -0.28911 -0.34567 O -1.89349 1.11148 -0.49261 H -0.81063 2.08001 1.30228 H -0.76082 -1.57449 2.0533 Add virtual bond connecting atoms H18 and O17 Dist= 4.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3483 estimate D2E/DX2 ! ! R2 R(1,6) 1.4561 estimate D2E/DX2 ! ! R3 R(1,8) 1.0897 estimate D2E/DX2 ! ! R4 R(2,3) 1.4703 estimate D2E/DX2 ! ! R5 R(2,9) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.482 estimate D2E/DX2 ! ! R7 R(3,10) 1.352 estimate D2E/DX2 ! ! R8 R(4,5) 1.4697 estimate D2E/DX2 ! ! R9 R(4,11) 1.3478 estimate D2E/DX2 ! ! R10 R(5,6) 1.3478 estimate D2E/DX2 ! ! R11 R(5,12) 1.0906 estimate D2E/DX2 ! ! R12 R(6,13) 1.0883 estimate D2E/DX2 ! ! R13 R(7,10) 1.0814 estimate D2E/DX2 ! ! R14 R(10,19) 1.081 estimate D2E/DX2 ! ! R15 R(11,14) 1.0818 estimate D2E/DX2 ! ! R16 R(11,18) 1.0823 estimate D2E/DX2 ! ! R17 R(15,16) 1.4144 estimate D2E/DX2 ! ! R18 R(16,17) 1.4208 estimate D2E/DX2 ! ! R19 R(17,18) 2.3092 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8501 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.7992 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.3489 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.9659 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.4644 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.5685 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1853 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0982 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.676 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.4364 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.5898 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.9226 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.0663 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.4365 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.497 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4703 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.4948 estimate D2E/DX2 ! ! A18 A(5,6,13) 122.0332 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.8852 estimate D2E/DX2 ! ! A20 A(3,10,19) 122.6864 estimate D2E/DX2 ! ! A21 A(7,10,19) 112.8831 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.0605 estimate D2E/DX2 ! ! A23 A(4,11,18) 124.2906 estimate D2E/DX2 ! ! A24 A(14,11,18) 112.6442 estimate D2E/DX2 ! ! A25 A(15,16,17) 134.2554 estimate D2E/DX2 ! ! A26 A(16,17,18) 113.2759 estimate D2E/DX2 ! ! A27 A(11,18,17) 85.3225 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.4291 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 178.9818 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.0755 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.5136 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6285 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -178.8971 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.8543 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.6201 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.6847 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.4317 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.7072 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.9602 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.7844 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.1756 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -176.8998 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.4913 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 171.0964 estimate D2E/DX2 ! ! D18 D(2,3,10,19) 0.1736 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -11.2846 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 177.7926 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -1.5917 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 178.541 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -179.0556 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 1.0771 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -175.003 estimate D2E/DX2 ! ! D26 D(3,4,11,18) 4.1583 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 2.3255 estimate D2E/DX2 ! ! D28 D(5,4,11,18) -178.5133 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.9222 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -179.5742 estimate D2E/DX2 ! ! D31 D(12,5,6,1) -179.2171 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.2865 estimate D2E/DX2 ! ! D33 D(4,11,18,17) -79.3198 estimate D2E/DX2 ! ! D34 D(14,11,18,17) 99.9186 estimate D2E/DX2 ! ! D35 D(15,16,17,18) -128.4013 estimate D2E/DX2 ! ! D36 D(16,17,18,11) 103.9747 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 92 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551487 -1.175705 -0.226825 2 6 0 1.476040 -1.394835 0.556335 3 6 0 0.555276 -0.312822 0.934795 4 6 0 0.846761 1.040448 0.405491 5 6 0 2.019954 1.187970 -0.467427 6 6 0 2.829365 0.150656 -0.759667 7 1 0 -1.167920 0.179461 2.124706 8 1 0 3.240400 -1.976788 -0.493531 9 1 0 1.249446 -2.386824 0.947128 10 6 0 -0.529404 -0.580819 1.696055 11 6 0 0.055565 2.103025 0.653740 12 1 0 2.205115 2.185493 -0.867496 13 1 0 3.701810 0.261974 -1.400639 14 1 0 0.216754 3.075624 0.208481 15 8 0 -1.797934 -1.413472 -1.155582 16 16 0 -2.081576 -0.289114 -0.345670 17 8 0 -1.893489 1.111479 -0.492611 18 1 0 -0.810625 2.080015 1.302281 19 1 0 -0.760822 -1.574493 2.053297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348311 0.000000 3 C 2.465520 1.470303 0.000000 4 C 2.866574 2.519792 1.482048 0.000000 5 C 2.434620 2.831044 2.522674 1.469738 0.000000 6 C 1.456149 2.439650 2.873586 2.465774 1.347802 7 H 4.604363 3.453798 2.151194 2.784949 4.230696 8 H 1.089710 2.133976 3.466812 3.954929 3.392029 9 H 2.130795 1.090003 2.187123 3.493096 3.920944 10 C 3.680115 2.446097 1.351987 2.487547 3.782657 11 C 4.213679 3.776541 2.482946 1.347846 2.439911 12 H 3.439198 3.921428 3.494539 2.185578 1.090592 13 H 2.183576 3.395411 3.960469 3.466905 2.134711 14 H 4.869730 4.657446 3.481910 2.139547 2.696594 15 O 4.453828 3.694579 3.334472 3.931041 4.670902 16 S 4.718627 3.833127 2.931406 3.302595 4.361095 17 O 5.005963 4.328467 3.172156 2.884545 3.914271 18 H 4.923584 4.226092 2.779640 2.152176 3.455400 19 H 4.040963 2.697540 2.138919 3.483892 4.660254 6 7 8 9 10 6 C 0.000000 7 H 4.929374 0.000000 8 H 2.183070 5.562181 0.000000 9 H 3.442107 3.717010 2.491491 0.000000 10 C 4.224566 1.081420 4.577602 2.643266 0.000000 11 C 3.674701 2.713071 5.301347 4.655123 2.937963 12 H 2.131168 4.935058 4.305374 5.011212 4.658527 13 H 1.088300 6.012415 2.459227 4.306069 5.310648 14 H 4.039614 3.738583 5.929766 5.608065 4.017363 15 O 4.900525 3.700627 5.112773 3.828228 3.230219 16 S 4.947942 2.675273 5.585117 4.143359 2.581273 17 O 4.826992 2.871490 5.991178 4.918233 3.084617 18 H 4.606906 2.101463 6.007778 4.931803 2.704474 19 H 4.876305 1.801994 4.760037 2.434064 1.081001 11 12 13 14 15 11 C 0.000000 12 H 2.634677 0.000000 13 H 4.572203 2.494847 0.000000 14 H 1.081751 2.429741 4.759360 0.000000 15 O 4.367477 5.390728 5.754507 5.106037 0.000000 16 S 3.359839 4.977118 5.904592 4.112282 1.414423 17 O 2.469027 4.253540 5.731801 2.966904 2.612286 18 H 1.082322 3.716685 5.565350 1.800873 4.384099 19 H 4.018630 5.609395 5.934422 5.097312 3.376157 16 17 18 19 16 S 0.000000 17 O 1.420785 0.000000 18 H 3.153384 2.309176 0.000000 19 H 3.025167 3.870275 3.731211 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.479137 -1.244336 -0.248457 2 6 0 1.420649 -1.402188 0.571682 3 6 0 0.529050 -0.284833 0.915717 4 6 0 0.830362 1.033371 0.309074 5 6 0 1.982974 1.113220 -0.599354 6 6 0 2.766287 0.047072 -0.856882 7 1 0 -1.153904 0.300970 2.120762 8 1 0 3.146803 -2.071019 -0.489879 9 1 0 1.186930 -2.368084 1.019484 10 6 0 -0.540088 -0.492442 1.716786 11 6 0 0.064559 2.122114 0.520906 12 1 0 2.175137 2.084939 -1.055674 13 1 0 3.623666 0.108488 -1.524359 14 1 0 0.231156 3.067049 0.021377 15 8 0 -1.896354 -1.448177 -1.054753 16 16 0 -2.139236 -0.278103 -0.298098 17 8 0 -1.930549 1.109172 -0.522926 18 1 0 -0.784828 2.149147 1.191153 19 1 0 -0.779526 -1.461673 2.131302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5712196 0.7714283 0.6631969 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0354717309 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) = -0.948135892531E-02 A.U. after 20 cycles NFock= 19 Conv=0.81D-08 -V/T= 0.9997 ********************************************************************** 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 -- -1.18046 -1.10485 -1.09102 -1.01468 -0.99132 Alpha occ. eigenvalues -- -0.90342 -0.83921 -0.76938 -0.73748 -0.71748 Alpha occ. eigenvalues -- -0.63015 -0.60862 -0.59283 -0.56000 -0.54015 Alpha occ. eigenvalues -- -0.53798 -0.52713 -0.52332 -0.50818 -0.49143 Alpha occ. eigenvalues -- -0.48434 -0.45001 -0.43759 -0.43409 -0.42695 Alpha occ. eigenvalues -- -0.40151 -0.39179 -0.34721 -0.31692 Alpha virt. eigenvalues -- -0.03200 -0.00920 0.02096 0.03633 0.04055 Alpha virt. eigenvalues -- 0.09386 0.10833 0.13902 0.14244 0.15440 Alpha virt. eigenvalues -- 0.16825 0.18708 0.19330 0.19800 0.20947 Alpha virt. eigenvalues -- 0.21215 0.21599 0.21936 0.22124 0.22471 Alpha virt. eigenvalues -- 0.22587 0.22688 0.23579 0.29808 0.30719 Alpha virt. eigenvalues -- 0.31181 0.31970 0.34903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.088409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.214488 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.864672 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.041915 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.120416 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.178268 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.831745 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855272 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841612 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.466999 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.237292 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851625 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848912 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847119 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.591785 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.835727 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.611427 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840294 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.832024 Mulliken charges: 1 1 C -0.088409 2 C -0.214488 3 C 0.135328 4 C -0.041915 5 C -0.120416 6 C -0.178268 7 H 0.168255 8 H 0.144728 9 H 0.158388 10 C -0.466999 11 C -0.237292 12 H 0.148375 13 H 0.151088 14 H 0.152881 15 O -0.591785 16 S 1.164273 17 O -0.611427 18 H 0.159706 19 H 0.167976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056319 2 C -0.056100 3 C 0.135328 4 C -0.041915 5 C 0.027959 6 C -0.027180 10 C -0.130768 11 C 0.075295 15 O -0.591785 16 S 1.164273 17 O -0.611427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2542 Y= 0.7459 Z= 1.9196 Tot= 2.0751 N-N= 3.370354717309D+02 E-N=-6.026289624140D+02 KE=-3.434195362185D+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 -0.000123497 -0.000190003 -0.000350754 2 6 0.000061119 0.000066572 -0.000016852 3 6 0.000544063 0.000325889 0.000446915 4 6 0.000812413 0.000338344 0.000512468 5 6 0.000748949 0.000094625 0.000364602 6 6 0.000206714 -0.000165188 -0.000139487 7 1 0.000081641 0.000059223 0.000059364 8 1 -0.000047700 -0.000028456 -0.000063008 9 1 -0.000013981 0.000007596 -0.000011191 10 6 0.001107746 0.000647457 0.001290534 11 6 0.001440709 0.000688562 0.001093364 12 1 0.000090424 0.000007459 0.000048845 13 1 0.000002027 -0.000031289 -0.000031075 14 1 0.000191200 0.000051972 0.000190579 15 8 -0.000409272 -0.000698920 -0.000412305 16 16 -0.002080063 -0.000913750 -0.002394748 17 8 -0.002812828 -0.000385836 -0.000772537 18 1 0.000093642 0.000052553 0.000031856 19 1 0.000106694 0.000073190 0.000153428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002812828 RMS 0.000728051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011098870 RMS 0.002259537 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00336 0.01092 0.01479 0.01607 Eigenvalues --- 0.01782 0.01859 0.02008 0.02066 0.02079 Eigenvalues --- 0.02186 0.02426 0.02686 0.02724 0.02779 Eigenvalues --- 0.02788 0.04990 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21998 0.22430 0.24437 0.24965 Eigenvalues --- 0.24982 0.25000 0.25000 0.33372 0.34398 Eigenvalues --- 0.34744 0.34812 0.34846 0.35010 0.35470 Eigenvalues --- 0.35715 0.35784 0.35823 0.35874 0.36899 Eigenvalues --- 0.52867 0.54568 0.54601 0.55482 1.10263 Eigenvalues --- 1.13755 RFO step: Lambda=-1.06138208D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.27723544 RMS(Int)= 0.05249440 Iteration 2 RMS(Cart)= 0.20481220 RMS(Int)= 0.02083660 Iteration 3 RMS(Cart)= 0.11420358 RMS(Int)= 0.00226064 Iteration 4 RMS(Cart)= 0.00418680 RMS(Int)= 0.00006291 Iteration 5 RMS(Cart)= 0.00000261 RMS(Int)= 0.00006290 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54794 0.00005 0.00000 0.00007 0.00010 2.54804 R2 2.75172 0.00000 0.00000 0.00006 0.00008 2.75181 R3 2.05925 0.00001 0.00000 0.00002 0.00002 2.05927 R4 2.77847 0.00011 0.00000 0.00022 0.00022 2.77869 R5 2.05981 -0.00001 0.00000 -0.00002 -0.00002 2.05978 R6 2.80066 -0.00068 0.00000 -0.00199 -0.00202 2.79865 R7 2.55489 -0.00035 0.00000 -0.00063 -0.00063 2.55426 R8 2.77740 0.00072 0.00000 0.00197 0.00194 2.77934 R9 2.54706 0.00073 0.00000 0.00130 0.00130 2.54835 R10 2.54698 0.00033 0.00000 0.00065 0.00065 2.54763 R11 2.06092 0.00000 0.00000 0.00001 0.00001 2.06093 R12 2.05659 0.00002 0.00000 0.00005 0.00005 2.05664 R13 2.04359 0.00002 0.00000 0.00005 0.00005 2.04363 R14 2.04280 -0.00004 0.00000 -0.00011 -0.00011 2.04269 R15 2.04421 0.00000 0.00000 -0.00001 -0.00001 2.04421 R16 2.04529 0.00208 0.00000 0.00567 0.00567 2.05096 R17 2.67287 0.00071 0.00000 0.00062 0.00062 2.67349 R18 2.68489 0.00163 0.00000 0.00146 0.00146 2.68636 R19 4.36371 0.00611 0.00000 0.16298 0.16298 4.52669 A1 2.10923 -0.00010 0.00000 -0.00028 -0.00036 2.10887 A2 2.12580 0.00004 0.00000 0.00013 0.00012 2.12592 A3 2.04812 0.00006 0.00000 0.00026 0.00025 2.04838 A4 2.12871 0.00010 0.00000 0.00030 0.00021 2.12892 A5 2.11995 -0.00005 0.00000 -0.00014 -0.00011 2.11985 A6 2.03450 -0.00006 0.00000 -0.00020 -0.00017 2.03434 A7 2.04527 0.00027 0.00000 0.00106 0.00084 2.04611 A8 2.09611 0.00035 0.00000 0.00171 0.00170 2.09781 A9 2.14110 -0.00060 0.00000 -0.00194 -0.00196 2.13914 A10 2.04965 -0.00023 0.00000 -0.00060 -0.00089 2.04876 A11 2.13959 -0.00021 0.00000 -0.00045 -0.00049 2.13911 A12 2.09304 0.00048 0.00000 0.00220 0.00216 2.09520 A13 2.13046 0.00007 0.00000 0.00057 0.00039 2.13085 A14 2.03220 0.00001 0.00000 0.00001 0.00004 2.03224 A15 2.12052 -0.00008 0.00000 -0.00055 -0.00052 2.12000 A16 2.10260 -0.00009 0.00000 -0.00008 -0.00017 2.10244 A17 2.05067 0.00002 0.00000 -0.00012 -0.00008 2.05059 A18 2.12988 0.00007 0.00000 0.00019 0.00023 2.13011 A19 2.16221 -0.00010 0.00000 -0.00081 -0.00082 2.16139 A20 2.14128 0.00005 0.00000 0.00006 0.00006 2.14134 A21 1.97018 0.00003 0.00000 -0.00005 -0.00005 1.97013 A22 2.14781 -0.00085 0.00000 -0.00486 -0.00506 2.14276 A23 2.16928 0.00172 0.00000 0.01022 0.01002 2.17930 A24 1.96601 -0.00086 0.00000 -0.00492 -0.00512 1.96089 A25 2.34320 0.00077 0.00000 0.00294 0.00294 2.34614 A26 1.97704 0.01013 0.00000 0.05935 0.05935 2.03638 A27 1.48916 0.01110 0.00000 0.04259 0.04259 1.53175 D1 -0.02494 0.00043 0.00000 0.01264 0.01266 -0.01228 D2 3.12382 0.00061 0.00000 0.01979 0.01982 -3.13955 D3 3.12546 0.00000 0.00000 -0.00244 -0.00243 3.12302 D4 -0.00896 0.00018 0.00000 0.00471 0.00472 -0.00424 D5 0.01097 -0.00042 0.00000 -0.01659 -0.01659 -0.00562 D6 -3.12234 -0.00036 0.00000 -0.01482 -0.01483 -3.13717 D7 -3.13905 -0.00001 0.00000 -0.00216 -0.00214 -3.14119 D8 0.01082 0.00005 0.00000 -0.00039 -0.00038 0.01044 D9 0.01195 0.00030 0.00000 0.01821 0.01821 0.03016 D10 3.11422 0.00091 0.00000 0.04110 0.04113 -3.12784 D11 -3.13648 0.00013 0.00000 0.01138 0.01139 -3.12510 D12 -0.03421 0.00074 0.00000 0.03427 0.03430 0.00009 D13 0.01369 -0.00101 0.00000 -0.04393 -0.04392 -0.03023 D14 3.10975 -0.00016 0.00000 -0.01474 -0.01477 3.09499 D15 -3.08748 -0.00166 0.00000 -0.06755 -0.06752 3.12819 D16 0.00858 -0.00082 0.00000 -0.03836 -0.03836 -0.02979 D17 2.98619 -0.00042 0.00000 -0.01428 -0.01427 2.97192 D18 0.00303 -0.00016 0.00000 -0.00768 -0.00767 -0.00464 D19 -0.19695 0.00025 0.00000 0.00999 0.00998 -0.18698 D20 3.10307 0.00050 0.00000 0.01659 0.01658 3.11964 D21 -0.02778 0.00106 0.00000 0.04213 0.04213 0.01435 D22 3.11613 0.00059 0.00000 0.02573 0.02572 -3.14134 D23 -3.12511 0.00026 0.00000 0.01382 0.01381 -3.11130 D24 0.01880 -0.00021 0.00000 -0.00258 -0.00260 0.01620 D25 -3.05438 -0.00356 0.00000 -0.10021 -0.10021 3.12860 D26 0.07258 -0.00230 0.00000 -0.06021 -0.06022 0.01235 D27 0.04059 -0.00271 0.00000 -0.07039 -0.07038 -0.02979 D28 -3.11564 -0.00146 0.00000 -0.03039 -0.03040 3.13715 D29 0.01610 -0.00036 0.00000 -0.01200 -0.01201 0.00408 D30 -3.13416 -0.00042 0.00000 -0.01386 -0.01385 3.13517 D31 -3.12793 0.00014 0.00000 0.00522 0.00521 -3.12272 D32 0.00500 0.00007 0.00000 0.00337 0.00337 0.00837 D33 -1.38439 -0.00751 0.00000 -0.51504 -0.51506 -1.89945 D34 1.74391 -0.00638 0.00000 -0.47874 -0.47872 1.26519 D35 -2.24103 -0.00094 0.00000 -0.01551 -0.01551 -2.25653 D36 1.81470 0.00239 0.00000 0.18528 0.18528 1.99998 Item Value Threshold Converged? Maximum Force 0.011099 0.000450 NO RMS Force 0.002260 0.000300 NO Maximum Displacement 2.387113 0.001800 NO RMS Displacement 0.574341 0.001200 NO Predicted change in Energy=-8.474742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.858469 -1.156640 -0.032904 2 6 0 1.853822 -1.418778 0.827362 3 6 0 0.803463 -0.432762 1.121737 4 6 0 0.866631 0.860056 0.402061 5 6 0 1.995054 1.067663 -0.518110 6 6 0 2.934769 0.123084 -0.723543 7 1 0 -0.888981 -0.003800 2.377153 8 1 0 3.644868 -1.883123 -0.236096 9 1 0 1.787743 -2.372344 1.351219 10 6 0 -0.178414 -0.727871 2.002534 11 6 0 -0.069247 1.819616 0.550097 12 1 0 2.026532 2.024949 -1.039664 13 1 0 3.766270 0.275199 -1.409049 14 1 0 -0.020313 2.769668 0.035138 15 8 0 -3.061140 -0.604142 -2.029548 16 16 0 -2.957289 0.311589 -0.956157 17 8 0 -2.284744 1.549438 -0.765782 18 1 0 -0.933734 1.747745 1.202336 19 1 0 -0.237554 -1.678276 2.514075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348366 0.000000 3 C 2.465816 1.470421 0.000000 4 C 2.867696 2.519625 1.480980 0.000000 5 C 2.434838 2.830659 2.521956 1.470766 0.000000 6 C 1.456193 2.439486 2.873411 2.467247 1.348146 7 H 4.602260 3.453546 2.150452 2.780181 4.224717 8 H 1.089719 2.134106 3.467109 3.956119 3.392426 9 H 2.130771 1.089991 2.187109 3.492529 3.920588 10 C 3.680966 2.447113 1.351657 2.484984 3.781739 11 C 4.215390 3.776541 2.482257 1.348531 2.442915 12 H 3.439214 3.921080 3.493979 2.186530 1.090599 13 H 2.183584 3.395372 3.960342 3.468440 2.135176 14 H 4.869077 4.656509 3.480641 2.137269 2.695294 15 O 6.271652 5.743031 4.989501 4.846027 5.535744 16 S 6.068867 5.414970 4.360614 4.094867 5.028840 17 O 5.857698 5.336304 4.126605 3.430783 4.313945 18 H 4.933769 4.235321 2.789079 2.160960 3.464137 19 H 4.042842 2.699295 2.138604 3.481804 4.660351 6 7 8 9 10 6 C 0.000000 7 H 4.924579 0.000000 8 H 2.183280 5.560279 0.000000 9 H 3.442015 3.718520 2.491549 0.000000 10 C 4.224634 1.081445 4.578598 2.644669 0.000000 11 C 3.677566 2.708310 5.303114 4.654324 2.934481 12 H 2.131177 4.928557 4.305550 5.010940 4.657765 13 H 1.088325 6.007039 2.459454 4.306173 5.310893 14 H 4.038875 3.732525 5.929214 5.607265 4.016021 15 O 6.179436 4.949515 7.058527 6.169909 4.958134 16 S 5.899661 3.935521 6.994550 5.919697 4.190045 17 O 5.411062 3.773426 6.871925 6.037153 4.157684 18 H 4.616693 2.109528 6.017964 4.940014 2.709151 19 H 4.877572 1.801937 4.762206 2.436348 1.080945 11 12 13 14 15 11 C 0.000000 12 H 2.638520 0.000000 13 H 4.575441 2.494946 0.000000 14 H 1.081747 2.428864 4.758808 0.000000 15 O 4.634716 5.811746 6.911713 4.989203 0.000000 16 S 3.589392 5.270773 6.738893 3.956090 1.414750 17 O 2.590939 4.346059 6.217093 2.694083 2.614919 18 H 1.085320 3.723786 5.574743 1.800282 4.527946 19 H 4.015070 5.609726 5.936125 5.096718 5.456272 16 17 18 19 16 S 0.000000 17 O 1.421559 0.000000 18 H 3.288831 2.395421 0.000000 19 H 4.837254 5.036526 3.734026 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.110630 -0.305314 -1.058834 2 6 0 2.405475 -1.242242 -0.393241 3 6 0 1.329012 -0.887334 0.543458 4 6 0 1.016459 0.551471 0.702997 5 6 0 1.832971 1.509529 -0.057651 6 6 0 2.819892 1.110939 -0.885063 7 1 0 -0.036773 -1.663665 2.011921 8 1 0 3.919167 -0.570815 -1.739469 9 1 0 2.615620 -2.304929 -0.514140 10 6 0 0.655694 -1.855654 1.203742 11 6 0 0.016527 0.993798 1.492312 12 1 0 1.589767 2.564790 0.071507 13 1 0 3.419803 1.820200 -1.452077 14 1 0 -0.207251 2.044358 1.620461 15 8 0 -3.135370 -0.364398 -1.622401 16 16 0 -2.901343 -0.176383 -0.239868 17 8 0 -2.393694 0.893203 0.546966 18 1 0 -0.635207 0.357953 2.082959 19 1 0 0.868902 -2.907377 1.073887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5807221 0.4769057 0.4632587 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 319.0461983106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.929185 -0.355195 -0.082677 -0.060137 Ang= -43.38 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) = -0.108859398862E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094364 -0.001296055 0.001598389 2 6 0.001014255 -0.001201657 -0.001660142 3 6 -0.009887207 -0.003762179 0.004650217 4 6 -0.004716679 0.005360376 0.000873919 5 6 0.001057323 -0.000409989 -0.001090178 6 6 -0.000995679 0.001063748 -0.000704764 7 1 -0.001826861 -0.002523278 -0.004916172 8 1 -0.000333478 0.000210524 -0.000155182 9 1 -0.000130460 0.000140969 -0.000239808 10 6 0.011657755 0.003916129 0.003633977 11 6 0.006032774 -0.000417341 0.003256273 12 1 0.000244815 0.000102927 0.000454698 13 1 0.000021255 0.000051943 0.000231532 14 1 -0.001567839 -0.000574098 -0.001136644 15 8 -0.000531054 0.003279995 0.005040909 16 16 0.005857832 0.005147958 -0.005513401 17 8 -0.007197639 -0.008800694 -0.000706557 18 1 0.002412571 -0.000856227 -0.001945857 19 1 -0.001206049 0.000566948 -0.001671209 ------------------------------------------------------------------- Cartesian Forces: Max 0.011657755 RMS 0.003559900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009795644 RMS 0.002071586 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.40D-03 DEPred=-8.47D-03 R= 1.66D-01 Trust test= 1.66D-01 RLast= 7.73D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00825 0.01117 0.01475 0.01605 Eigenvalues --- 0.01784 0.01821 0.02008 0.02079 0.02098 Eigenvalues --- 0.02129 0.02194 0.02429 0.02733 0.02751 Eigenvalues --- 0.03723 0.04977 0.14310 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16207 0.22001 0.22428 0.23258 0.24445 Eigenvalues --- 0.24995 0.24997 0.25125 0.33486 0.34400 Eigenvalues --- 0.34744 0.34813 0.34847 0.35010 0.35461 Eigenvalues --- 0.35739 0.35784 0.35860 0.35970 0.36945 Eigenvalues --- 0.52866 0.54568 0.55016 0.56167 1.11357 Eigenvalues --- 1.14403 RFO step: Lambda=-2.08003725D-03 EMin= 2.32919464D-03 Quartic linear search produced a step of -0.55908. Iteration 1 RMS(Cart)= 0.17947748 RMS(Int)= 0.02741706 Iteration 2 RMS(Cart)= 0.14616566 RMS(Int)= 0.00419957 Iteration 3 RMS(Cart)= 0.00590931 RMS(Int)= 0.00019243 Iteration 4 RMS(Cart)= 0.00001562 RMS(Int)= 0.00019231 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54804 -0.00093 -0.00006 -0.00068 -0.00075 2.54729 R2 2.75181 0.00113 -0.00005 0.00132 0.00126 2.75307 R3 2.05927 -0.00035 -0.00001 -0.00043 -0.00044 2.05883 R4 2.77869 0.00128 -0.00012 0.00189 0.00176 2.78045 R5 2.05978 -0.00023 0.00001 -0.00032 -0.00031 2.05948 R6 2.79865 0.00294 0.00113 0.00186 0.00300 2.80165 R7 2.55426 -0.00862 0.00035 -0.00770 -0.00735 2.54691 R8 2.77934 0.00074 -0.00109 0.00296 0.00189 2.78124 R9 2.54835 -0.00516 -0.00072 -0.00282 -0.00354 2.54481 R10 2.54763 -0.00062 -0.00036 0.00013 -0.00023 2.54739 R11 2.06093 -0.00012 -0.00001 -0.00014 -0.00015 2.06078 R12 2.05664 -0.00012 -0.00003 -0.00011 -0.00013 2.05650 R13 2.04363 -0.00219 -0.00003 -0.00268 -0.00271 2.04093 R14 2.04269 -0.00122 0.00006 -0.00163 -0.00157 2.04112 R15 2.04421 -0.00003 0.00000 -0.00005 -0.00005 2.04416 R16 2.05096 -0.00223 -0.00317 0.00305 -0.00012 2.05084 R17 2.67349 -0.00591 -0.00035 -0.00168 -0.00203 2.67146 R18 2.68636 -0.00980 -0.00082 -0.00245 -0.00327 2.68309 R19 4.52669 0.00205 -0.09112 0.16506 0.07395 4.60064 A1 2.10887 0.00009 0.00020 -0.00050 -0.00025 2.10862 A2 2.12592 0.00005 -0.00007 0.00042 0.00035 2.12627 A3 2.04838 -0.00014 -0.00014 0.00004 -0.00010 2.04828 A4 2.12892 0.00015 -0.00012 0.00050 0.00043 2.12935 A5 2.11985 -0.00003 0.00006 -0.00012 -0.00008 2.11977 A6 2.03434 -0.00012 0.00009 -0.00042 -0.00035 2.03399 A7 2.04611 -0.00038 -0.00047 0.00028 -0.00007 2.04604 A8 2.09781 -0.00042 -0.00095 0.00077 -0.00018 2.09763 A9 2.13914 0.00080 0.00109 -0.00080 0.00030 2.13945 A10 2.04876 -0.00046 0.00050 -0.00173 -0.00107 2.04769 A11 2.13911 0.00032 0.00027 -0.00019 0.00010 2.13920 A12 2.09520 0.00015 -0.00121 0.00222 0.00103 2.09623 A13 2.13085 0.00003 -0.00022 0.00031 0.00019 2.13104 A14 2.03224 -0.00005 -0.00002 -0.00002 -0.00006 2.03219 A15 2.12000 0.00003 0.00029 -0.00038 -0.00010 2.11990 A16 2.10244 0.00057 0.00009 0.00064 0.00077 2.10321 A17 2.05059 -0.00029 0.00004 -0.00048 -0.00046 2.05013 A18 2.13011 -0.00028 -0.00013 -0.00012 -0.00028 2.12983 A19 2.16139 -0.00018 0.00046 0.00178 0.00125 2.16263 A20 2.14134 0.00086 -0.00003 0.00555 0.00453 2.14587 A21 1.97013 0.00008 0.00003 0.00331 0.00234 1.97247 A22 2.14276 0.00197 0.00283 0.00041 0.00325 2.14601 A23 2.17930 -0.00254 -0.00560 0.00312 -0.00246 2.17684 A24 1.96089 0.00060 0.00286 -0.00344 -0.00056 1.96033 A25 2.34614 0.00320 -0.00164 0.00870 0.00706 2.35320 A26 2.03638 0.00169 -0.03318 0.06443 0.03125 2.06763 A27 1.53175 0.00335 -0.02381 0.04945 0.02564 1.55739 D1 -0.01228 -0.00010 -0.00708 0.00878 0.00168 -0.01060 D2 -3.13955 -0.00015 -0.01108 0.01184 0.00075 -3.13879 D3 3.12302 0.00008 0.00136 0.00125 0.00261 3.12563 D4 -0.00424 0.00002 -0.00264 0.00432 0.00167 -0.00257 D5 -0.00562 0.00012 0.00927 -0.00837 0.00090 -0.00472 D6 -3.13717 -0.00009 0.00829 -0.01171 -0.00341 -3.14058 D7 -3.14119 -0.00004 0.00120 -0.00117 0.00002 -3.14118 D8 0.01044 -0.00026 0.00021 -0.00451 -0.00430 0.00614 D9 0.03016 0.00002 -0.01018 0.00866 -0.00152 0.02864 D10 -3.12784 0.00009 -0.02299 0.02553 0.00252 -3.12532 D11 -3.12510 0.00008 -0.00637 0.00574 -0.00063 -3.12573 D12 0.00009 0.00015 -0.01918 0.02260 0.00341 0.00350 D13 -0.03023 0.00002 0.02456 -0.02555 -0.00100 -0.03123 D14 3.09499 0.00004 0.00826 -0.00442 0.00384 3.09883 D15 3.12819 -0.00004 0.03775 -0.04286 -0.00513 3.12305 D16 -0.02979 -0.00002 0.02145 -0.02174 -0.00029 -0.03008 D17 2.97192 0.00454 0.00798 0.05814 0.06614 3.03806 D18 -0.00464 -0.00150 0.00429 -0.02657 -0.02232 -0.02696 D19 -0.18698 0.00460 -0.00558 0.07594 0.07040 -0.11658 D20 3.11964 -0.00143 -0.00927 -0.00877 -0.01806 3.10158 D21 0.01435 0.00002 -0.02355 0.02714 0.00359 0.01793 D22 -3.14134 0.00025 -0.01438 0.02048 0.00610 -3.13523 D23 -3.11130 0.00001 -0.00772 0.00660 -0.00112 -3.11242 D24 0.01620 0.00023 0.00145 -0.00006 0.00140 0.01760 D25 3.12860 0.00106 0.05602 -0.05957 -0.00354 3.12506 D26 0.01235 -0.00069 0.03367 -0.06413 -0.03046 -0.01811 D27 -0.02979 0.00107 0.03935 -0.03794 0.00141 -0.02838 D28 3.13715 -0.00068 0.01699 -0.04250 -0.02551 3.11164 D29 0.00408 -0.00009 0.00672 -0.01031 -0.00359 0.00049 D30 3.13517 0.00013 0.00775 -0.00683 0.00092 3.13609 D31 -3.12272 -0.00033 -0.00291 -0.00333 -0.00624 -3.12895 D32 0.00837 -0.00011 -0.00188 0.00016 -0.00172 0.00665 D33 -1.89945 0.00038 0.28796 0.05436 0.34231 -1.55714 D34 1.26519 -0.00124 0.26764 0.05018 0.31784 1.58302 D35 -2.25653 -0.00061 0.00867 -0.01953 -0.01086 -2.26739 D36 1.99998 -0.00128 -0.10358 -0.21907 -0.32265 1.67732 Item Value Threshold Converged? Maximum Force 0.009796 0.000450 NO RMS Force 0.002072 0.000300 NO Maximum Displacement 1.469410 0.001800 NO RMS Displacement 0.320520 0.001200 NO Predicted change in Energy=-1.089160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.640216 -1.185638 -0.177063 2 6 0 1.630960 -1.409088 0.688090 3 6 0 0.682132 -0.351155 1.069382 4 6 0 0.854615 0.976508 0.432539 5 6 0 1.984110 1.138263 -0.497072 6 6 0 2.825114 0.125045 -0.785637 7 1 0 -0.973233 0.140321 2.344234 8 1 0 3.349932 -1.967214 -0.446169 9 1 0 1.484516 -2.384626 1.151348 10 6 0 -0.302613 -0.610113 1.952386 11 6 0 0.019227 2.006572 0.666170 12 1 0 2.101004 2.122228 -0.952466 13 1 0 3.656955 0.244521 -1.477058 14 1 0 0.147653 2.982034 0.216611 15 8 0 -2.283562 -1.037311 -1.860087 16 16 0 -2.413934 -0.143613 -0.772526 17 8 0 -2.191171 1.246286 -0.586860 18 1 0 -0.850018 1.962759 1.314460 19 1 0 -0.455701 -1.584507 2.392578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347968 0.000000 3 C 2.466593 1.471353 0.000000 4 C 2.869645 2.521723 1.482568 0.000000 5 C 2.435856 2.831664 2.523349 1.471768 0.000000 6 C 1.456859 2.439558 2.874062 2.468159 1.348023 7 H 4.601317 3.453303 2.146399 2.773953 4.220757 8 H 1.089485 2.133756 3.467809 3.957807 3.392941 9 H 2.130233 1.089829 2.187588 3.494379 3.921431 10 C 3.677775 2.444486 1.347768 2.483240 3.779652 11 C 4.215546 3.776889 2.482115 1.346658 2.442920 12 H 3.440054 3.922060 3.495524 2.187326 1.090520 13 H 2.183826 3.395135 3.960904 3.469218 2.134843 14 H 4.872097 4.658802 3.481814 2.137417 2.698409 15 O 5.205590 4.685606 4.224682 4.377186 4.980357 16 S 5.194693 4.482855 3.608507 3.659272 4.589322 17 O 5.424435 4.825473 3.681144 3.223161 4.177643 18 H 4.931407 4.232840 2.785990 2.157834 3.463196 19 H 4.043124 2.700038 2.136976 3.481017 4.660067 6 7 8 9 10 6 C 0.000000 7 H 4.921765 0.000000 8 H 2.183626 5.560379 0.000000 9 H 3.442029 3.720062 2.491198 0.000000 10 C 4.221364 1.080013 4.575574 2.642799 0.000000 11 C 3.677076 2.698845 5.303006 4.654576 2.933424 12 H 2.130940 4.924136 4.305775 5.011768 4.656311 13 H 1.088254 6.004312 2.459425 4.305859 5.307511 14 H 4.041742 3.722700 5.932025 5.609097 4.014869 15 O 5.348278 4.558519 5.882188 5.008234 4.317593 16 S 5.245949 3.445349 6.054271 4.890945 3.478569 17 O 5.143910 3.361226 6.407043 5.451198 3.668874 18 H 4.614563 2.096877 6.015321 4.937247 2.706709 19 H 4.877229 1.801446 4.763170 2.438295 1.080114 11 12 13 14 15 11 C 0.000000 12 H 2.639536 0.000000 13 H 4.575075 2.494386 0.000000 14 H 1.081722 2.433431 4.762109 0.000000 15 O 4.577121 5.480043 6.089297 5.136011 0.000000 16 S 3.551537 5.054807 6.123946 4.160503 1.413677 17 O 2.652165 4.395874 5.999713 3.021338 2.616192 18 H 1.085259 3.724636 5.572945 1.799873 4.597088 19 H 4.012715 5.609450 5.935770 5.094326 4.661079 16 17 18 19 16 S 0.000000 17 O 1.419829 0.000000 18 H 3.352334 2.434551 0.000000 19 H 3.991082 4.461198 3.728393 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.685669 -1.152456 -0.471903 2 6 0 1.875956 -1.295560 0.596229 3 6 0 0.957301 -0.229874 1.026652 4 6 0 0.926079 1.008670 0.212378 5 6 0 1.844856 1.086337 -0.934757 6 6 0 2.673029 0.073365 -1.259077 7 1 0 -0.448878 0.366813 2.534516 8 1 0 3.375330 -1.937825 -0.779377 9 1 0 1.878694 -2.206895 1.193882 10 6 0 0.177113 -0.405006 2.111602 11 6 0 0.091884 2.031374 0.480111 12 1 0 1.814181 2.006041 -1.519939 13 1 0 3.348359 0.130026 -2.110555 14 1 0 0.074126 2.943804 -0.100646 15 8 0 -2.469502 -1.392029 -1.153797 16 16 0 -2.441246 -0.369302 -0.178238 17 8 0 -2.269153 1.039704 -0.209871 18 1 0 -0.632811 2.042801 1.287869 19 1 0 0.168851 -1.318436 2.687991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4537630 0.6087627 0.5789528 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 326.4747801718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.928932 0.368404 0.030230 0.021221 Ang= 43.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115917775212E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070312 -0.000731097 0.001075948 2 6 0.000759348 -0.000595428 -0.001139221 3 6 -0.005033498 -0.001901128 0.002263605 4 6 -0.001146612 0.003877614 0.001204164 5 6 0.000748346 -0.000530068 -0.000351812 6 6 -0.000796945 0.000980451 -0.000165248 7 1 -0.000932236 -0.000835413 -0.002235448 8 1 -0.000182674 0.000094258 -0.000211707 9 1 -0.000110402 0.000084212 -0.000137068 10 6 0.004658488 0.000283340 0.000866107 11 6 0.003365709 0.000459672 0.001635661 12 1 0.000148204 0.000030944 0.000339235 13 1 0.000036883 -0.000007049 0.000047999 14 1 -0.000991692 -0.000503477 -0.000891839 15 8 -0.000815735 0.002329411 0.004092116 16 16 0.001780657 0.005608385 -0.004668218 17 8 -0.003328332 -0.008598509 -0.000488017 18 1 0.001886202 -0.000782433 -0.001274916 19 1 0.000024600 0.000736315 0.000038660 ------------------------------------------------------------------- Cartesian Forces: Max 0.008598509 RMS 0.002195863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007846522 RMS 0.001508123 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.06D-04 DEPred=-1.09D-03 R= 6.48D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 5.0454D-01 1.7536D+00 Trust test= 6.48D-01 RLast= 5.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00284 0.01066 0.01433 0.01586 Eigenvalues --- 0.01609 0.01781 0.01902 0.02009 0.02079 Eigenvalues --- 0.02146 0.02186 0.02429 0.02714 0.02754 Eigenvalues --- 0.03640 0.04977 0.12489 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16116 0.21975 0.22174 0.22436 0.24448 Eigenvalues --- 0.24994 0.24997 0.25103 0.33352 0.34403 Eigenvalues --- 0.34744 0.34813 0.34848 0.35011 0.35474 Eigenvalues --- 0.35711 0.35783 0.35864 0.35979 0.36926 Eigenvalues --- 0.52873 0.54560 0.55172 0.56188 1.09823 Eigenvalues --- 1.13597 RFO step: Lambda=-2.10165020D-03 EMin= 2.56073477D-03 Quartic linear search produced a step of -0.09946. Iteration 1 RMS(Cart)= 0.22625626 RMS(Int)= 0.00936644 Iteration 2 RMS(Cart)= 0.03473341 RMS(Int)= 0.00023462 Iteration 3 RMS(Cart)= 0.00047181 RMS(Int)= 0.00014667 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54729 -0.00069 0.00007 -0.00175 -0.00167 2.54562 R2 2.75307 0.00056 -0.00013 0.00195 0.00182 2.75489 R3 2.05883 -0.00013 0.00004 -0.00056 -0.00052 2.05831 R4 2.78045 0.00081 -0.00018 0.00353 0.00336 2.78382 R5 2.05948 -0.00012 0.00003 -0.00050 -0.00047 2.05900 R6 2.80165 0.00233 -0.00030 0.00869 0.00840 2.81005 R7 2.54691 -0.00365 0.00073 -0.01017 -0.00944 2.53748 R8 2.78124 0.00011 -0.00019 0.00166 0.00147 2.78271 R9 2.54481 -0.00259 0.00035 -0.00604 -0.00569 2.53912 R10 2.54739 -0.00077 0.00002 -0.00169 -0.00167 2.54572 R11 2.06078 -0.00010 0.00001 -0.00039 -0.00037 2.06041 R12 2.05650 0.00000 0.00001 -0.00001 0.00001 2.05651 R13 2.04093 -0.00081 0.00027 -0.00334 -0.00307 2.03786 R14 2.04112 -0.00065 0.00016 -0.00268 -0.00252 2.03860 R15 2.04416 -0.00020 0.00000 -0.00076 -0.00076 2.04340 R16 2.05084 -0.00096 0.00001 -0.00078 -0.00076 2.05008 R17 2.67146 -0.00470 0.00020 -0.00548 -0.00528 2.66619 R18 2.68309 -0.00785 0.00033 -0.00922 -0.00889 2.67420 R19 4.60064 0.00233 -0.00735 0.17127 0.16391 4.76455 A1 2.10862 0.00007 0.00002 -0.00037 -0.00035 2.10827 A2 2.12627 0.00007 -0.00004 0.00105 0.00101 2.12728 A3 2.04828 -0.00014 0.00001 -0.00066 -0.00065 2.04763 A4 2.12935 0.00015 -0.00004 0.00116 0.00112 2.13048 A5 2.11977 -0.00002 0.00001 -0.00011 -0.00011 2.11967 A6 2.03399 -0.00012 0.00003 -0.00100 -0.00098 2.03301 A7 2.04604 -0.00046 0.00001 -0.00147 -0.00149 2.04455 A8 2.09763 -0.00034 0.00002 -0.00135 -0.00138 2.09625 A9 2.13945 0.00080 -0.00003 0.00301 0.00293 2.14238 A10 2.04769 -0.00032 0.00011 -0.00197 -0.00187 2.04582 A11 2.13920 0.00059 -0.00001 0.00261 0.00257 2.14177 A12 2.09623 -0.00026 -0.00010 -0.00050 -0.00063 2.09560 A13 2.13104 0.00017 -0.00002 0.00096 0.00093 2.13197 A14 2.03219 -0.00015 0.00001 -0.00086 -0.00085 2.03133 A15 2.11990 -0.00002 0.00001 -0.00006 -0.00005 2.11985 A16 2.10321 0.00039 -0.00008 0.00157 0.00147 2.10468 A17 2.05013 -0.00022 0.00005 -0.00104 -0.00100 2.04913 A18 2.12983 -0.00017 0.00003 -0.00049 -0.00046 2.12937 A19 2.16263 -0.00042 -0.00012 -0.00246 -0.00335 2.15928 A20 2.14587 0.00053 -0.00045 0.00626 0.00505 2.15092 A21 1.97247 0.00000 -0.00023 0.00151 0.00051 1.97298 A22 2.14601 0.00083 -0.00032 0.00489 0.00457 2.15058 A23 2.17684 -0.00121 0.00024 -0.00552 -0.00527 2.17157 A24 1.96033 0.00038 0.00006 0.00063 0.00070 1.96103 A25 2.35320 0.00235 -0.00070 0.01483 0.01413 2.36732 A26 2.06763 0.00269 -0.00311 0.05467 0.05156 2.11919 A27 1.55739 0.00603 -0.00255 0.05623 0.05368 1.61107 D1 -0.01060 0.00000 -0.00017 0.00488 0.00471 -0.00589 D2 -3.13879 -0.00009 -0.00007 0.00017 0.00009 -3.13871 D3 3.12563 0.00014 -0.00026 0.00894 0.00868 3.13431 D4 -0.00257 0.00005 -0.00017 0.00423 0.00406 0.00149 D5 -0.00472 0.00007 -0.00009 -0.00016 -0.00025 -0.00497 D6 -3.14058 -0.00004 0.00034 -0.00742 -0.00708 3.13552 D7 -3.14118 -0.00007 0.00000 -0.00405 -0.00405 3.13796 D8 0.00614 -0.00018 0.00043 -0.01131 -0.01088 -0.00474 D9 0.02864 -0.00005 0.00015 -0.00086 -0.00070 0.02794 D10 -3.12532 0.00011 -0.00025 0.01562 0.01536 -3.10996 D11 -3.12573 0.00003 0.00006 0.00364 0.00371 -3.12201 D12 0.00350 0.00020 -0.00034 0.02013 0.01977 0.02327 D13 -0.03123 0.00003 0.00010 -0.00731 -0.00720 -0.03843 D14 3.09883 0.00011 -0.00038 0.00642 0.00604 3.10487 D15 3.12305 -0.00013 0.00051 -0.02418 -0.02368 3.09937 D16 -0.03008 -0.00005 0.00003 -0.01046 -0.01043 -0.04051 D17 3.03806 0.00197 -0.00658 0.09139 0.08480 3.12286 D18 -0.02696 0.00011 0.00222 -0.00011 0.00211 -0.02485 D19 -0.11658 0.00213 -0.00700 0.10875 0.10175 -0.01483 D20 3.10158 0.00027 0.00180 0.01725 0.01906 3.12064 D21 0.01793 0.00005 -0.00036 0.01234 0.01197 0.02990 D22 -3.13523 0.00018 -0.00061 0.01664 0.01602 -3.11921 D23 -3.11242 -0.00003 0.00011 -0.00105 -0.00093 -3.11335 D24 0.01760 0.00010 -0.00014 0.00325 0.00312 0.02072 D25 3.12506 0.00041 0.00035 -0.01398 -0.01363 3.11143 D26 -0.01811 0.00020 0.00303 -0.01726 -0.01424 -0.03235 D27 -0.02838 0.00049 -0.00014 0.00011 -0.00002 -0.02840 D28 3.11164 0.00028 0.00254 -0.00318 -0.00064 3.11100 D29 0.00049 -0.00010 0.00036 -0.00873 -0.00838 -0.00789 D30 3.13609 0.00001 -0.00009 -0.00114 -0.00123 3.13486 D31 -3.12895 -0.00024 0.00062 -0.01325 -0.01263 -3.14158 D32 0.00665 -0.00012 0.00017 -0.00565 -0.00548 0.00117 D33 -1.55714 -0.00146 -0.03405 -0.17539 -0.20943 -1.76657 D34 1.58302 -0.00165 -0.03161 -0.17837 -0.20998 1.37304 D35 -2.26739 -0.00022 0.00108 -0.01327 -0.01219 -2.27958 D36 1.67732 0.00003 0.03209 -0.10343 -0.07134 1.60598 Item Value Threshold Converged? Maximum Force 0.007847 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.984193 0.001800 NO RMS Displacement 0.256269 0.001200 NO Predicted change in Energy=-1.220335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.779825 -1.183890 -0.075409 2 6 0 1.801167 -1.415373 0.820851 3 6 0 0.790103 -0.397506 1.155236 4 6 0 0.867936 0.899328 0.431792 5 6 0 1.977760 1.073919 -0.520155 6 6 0 2.873472 0.097675 -0.763934 7 1 0 -0.902927 0.049695 2.382924 8 1 0 3.529856 -1.936350 -0.315490 9 1 0 1.722725 -2.368191 1.343503 10 6 0 -0.146685 -0.657503 2.081450 11 6 0 -0.020642 1.889689 0.618876 12 1 0 2.034383 2.037630 -1.026966 13 1 0 3.689175 0.227171 -1.472571 14 1 0 0.043503 2.845655 0.117606 15 8 0 -2.804374 -0.602324 -2.287233 16 16 0 -2.772736 0.085692 -1.055881 17 8 0 -2.456086 1.400575 -0.639477 18 1 0 -0.878294 1.827250 1.280270 19 1 0 -0.221958 -1.601870 2.597467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.468173 1.473132 0.000000 4 C 2.872694 2.525892 1.487013 0.000000 5 C 2.436967 2.833029 2.526372 1.472547 0.000000 6 C 1.457823 2.439405 2.875560 2.468721 1.347138 7 H 4.596498 3.449438 2.138588 2.768529 4.216072 8 H 1.089211 2.133319 3.469484 3.960469 3.393023 9 H 2.129164 1.089578 2.188339 3.498366 3.922548 10 C 3.673361 2.440821 1.342774 2.484864 3.778814 11 C 4.215630 3.779315 2.485207 1.343647 2.440591 12 H 3.440834 3.923270 3.498589 2.187305 1.090322 13 H 2.184050 3.394452 3.962349 3.469551 2.133780 14 H 4.874622 4.662649 3.485998 2.136958 2.699470 15 O 6.034373 5.615358 4.981246 4.809774 5.366672 16 S 5.779627 5.166808 4.220941 4.016176 4.881681 17 O 5.866208 5.309080 4.122116 3.528171 4.447464 18 H 4.928150 4.231452 2.783653 2.151807 3.459203 19 H 4.040999 2.698922 2.134195 3.483390 4.660276 6 7 8 9 10 6 C 0.000000 7 H 4.915915 0.000000 8 H 2.183850 5.556562 0.000000 9 H 3.441803 3.717609 2.490877 0.000000 10 C 4.217565 1.078387 4.571403 2.639264 0.000000 11 C 3.674150 2.697382 5.302608 4.657677 2.939931 12 H 2.129949 4.920064 4.305247 5.012735 4.656506 13 H 1.088258 5.998645 2.458667 4.305009 5.303540 14 H 4.041934 3.720859 5.933784 5.613091 4.020568 15 O 5.920167 5.084388 6.766821 6.065901 5.113878 16 S 5.653763 3.914443 6.660292 5.655771 4.158284 17 O 5.487917 3.656787 6.860870 5.966428 4.119765 18 H 4.609333 2.091926 6.011898 4.936702 2.711298 19 H 4.875362 1.799281 4.761649 2.437512 1.078781 11 12 13 14 15 11 C 0.000000 12 H 2.637008 0.000000 13 H 4.571746 2.492923 0.000000 14 H 1.081322 2.434451 4.761937 0.000000 15 O 4.733367 5.654308 6.596811 5.077619 0.000000 16 S 3.692321 5.188380 6.476877 4.114082 1.410884 17 O 2.784613 4.551955 6.311510 2.984858 2.616870 18 H 1.084854 3.721732 5.567779 1.799624 4.726489 19 H 4.018250 5.610129 5.933596 5.099083 5.615003 16 17 18 19 16 S 0.000000 17 O 1.415124 0.000000 18 H 3.475563 2.521291 0.000000 19 H 4.764586 4.948111 3.731574 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956135 0.219079 -1.191223 2 6 0 2.305827 -0.931129 -0.929005 3 6 0 1.311172 -1.038226 0.152340 4 6 0 1.020364 0.194681 0.931173 5 6 0 1.786896 1.404345 0.588336 6 6 0 2.692097 1.420746 -0.409221 7 1 0 -0.010108 -2.361911 1.189469 8 1 0 3.695911 0.293160 -1.987228 9 1 0 2.496767 -1.836137 -1.504925 10 6 0 0.712677 -2.213822 0.402977 11 6 0 0.104245 0.234022 1.913296 12 1 0 1.578293 2.294692 1.182112 13 1 0 3.252816 2.317805 -0.664535 14 1 0 -0.094675 1.118441 2.502778 15 8 0 -3.051873 0.613322 -1.593812 16 16 0 -2.761026 -0.072001 -0.395340 17 8 0 -2.506222 0.299353 0.946207 18 1 0 -0.518022 -0.605225 2.205456 19 1 0 0.903715 -3.108391 -0.168879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4818339 0.4913908 0.4891174 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 319.1712836175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.818637 -0.572735 -0.030358 -0.029785 Ang= -70.10 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) = -0.129219629492E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9996 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 0.000016325 -0.000330230 0.000055168 2 6 0.000392007 0.000145104 -0.000431597 3 6 0.000515500 0.000368756 -0.001211837 4 6 0.000134447 0.000017807 0.001089586 5 6 0.000241152 -0.000328697 -0.000130543 6 6 -0.000090833 0.000262281 0.000193050 7 1 -0.000226399 0.000372939 0.000349489 8 1 -0.000054549 0.000117028 -0.000092528 9 1 -0.000134582 0.000003578 0.000037387 10 6 -0.001628141 -0.001130292 -0.000311614 11 6 0.000984560 0.001145891 0.001857296 12 1 -0.000020784 0.000068153 0.000078138 13 1 0.000069735 -0.000057172 -0.000020009 14 1 -0.001054509 -0.000455945 -0.000833327 15 8 -0.000315417 0.000906219 0.003058703 16 16 0.001834041 0.004464857 -0.002587963 17 8 -0.002486301 -0.005552975 -0.000748832 18 1 0.001437355 -0.000264565 -0.001210508 19 1 0.000386392 0.000247263 0.000859939 ------------------------------------------------------------------- Cartesian Forces: Max 0.005552975 RMS 0.001313875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005468938 RMS 0.000887685 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.33D-03 DEPred=-1.22D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4853D-01 1.1499D+00 Trust test= 1.09D+00 RLast= 3.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00285 0.01065 0.01422 0.01498 Eigenvalues --- 0.01612 0.01783 0.01867 0.02008 0.02079 Eigenvalues --- 0.02150 0.02197 0.02428 0.02580 0.02733 Eigenvalues --- 0.04364 0.04969 0.11990 0.15816 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16024 0.21425 0.22020 0.22433 0.24445 Eigenvalues --- 0.24911 0.25004 0.25173 0.33458 0.34397 Eigenvalues --- 0.34745 0.34813 0.34847 0.35011 0.35476 Eigenvalues --- 0.35656 0.35787 0.35865 0.36104 0.36968 Eigenvalues --- 0.52879 0.54550 0.55289 0.58743 1.06127 Eigenvalues --- 1.13185 RFO step: Lambda=-9.70110951D-04 EMin= 1.95734146D-03 Quartic linear search produced a step of 0.51089. Iteration 1 RMS(Cart)= 0.18116797 RMS(Int)= 0.03372442 Iteration 2 RMS(Cart)= 0.07178503 RMS(Int)= 0.01084498 Iteration 3 RMS(Cart)= 0.03089225 RMS(Int)= 0.00087164 Iteration 4 RMS(Cart)= 0.00154555 RMS(Int)= 0.00009963 Iteration 5 RMS(Cart)= 0.00000354 RMS(Int)= 0.00009962 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54562 -0.00009 -0.00085 -0.00037 -0.00122 2.54440 R2 2.75489 -0.00001 0.00093 0.00018 0.00110 2.75598 R3 2.05831 -0.00010 -0.00026 -0.00050 -0.00076 2.05755 R4 2.78382 0.00026 0.00172 0.00149 0.00322 2.78703 R5 2.05900 0.00002 -0.00024 0.00004 -0.00020 2.05880 R6 2.81005 -0.00013 0.00429 -0.00030 0.00400 2.81405 R7 2.53748 0.00174 -0.00482 0.00321 -0.00161 2.53586 R8 2.78271 0.00011 0.00075 0.00120 0.00196 2.78467 R9 2.53912 -0.00015 -0.00291 -0.00083 -0.00374 2.53539 R10 2.54572 -0.00016 -0.00085 -0.00038 -0.00124 2.54448 R11 2.06041 0.00002 -0.00019 0.00007 -0.00012 2.06029 R12 2.05651 0.00006 0.00000 0.00023 0.00024 2.05675 R13 2.03786 0.00050 -0.00157 0.00157 0.00000 2.03786 R14 2.03860 0.00017 -0.00129 0.00037 -0.00092 2.03768 R15 2.04340 -0.00008 -0.00039 -0.00035 -0.00074 2.04267 R16 2.05008 -0.00125 -0.00039 -0.00411 -0.00450 2.04558 R17 2.66619 -0.00310 -0.00270 -0.00435 -0.00705 2.65914 R18 2.67420 -0.00547 -0.00454 -0.00776 -0.01230 2.66190 R19 4.76455 0.00085 0.08374 0.08468 0.16842 4.93297 A1 2.10827 -0.00010 -0.00018 -0.00087 -0.00105 2.10722 A2 2.12728 0.00017 0.00052 0.00152 0.00204 2.12932 A3 2.04763 -0.00006 -0.00033 -0.00066 -0.00099 2.04664 A4 2.13048 0.00019 0.00057 0.00145 0.00203 2.13250 A5 2.11967 0.00004 -0.00005 0.00054 0.00048 2.12014 A6 2.03301 -0.00022 -0.00050 -0.00196 -0.00248 2.03054 A7 2.04455 -0.00021 -0.00076 -0.00104 -0.00183 2.04272 A8 2.09625 0.00023 -0.00070 0.00155 0.00078 2.09703 A9 2.14238 -0.00002 0.00150 -0.00054 0.00089 2.14326 A10 2.04582 0.00005 -0.00096 -0.00004 -0.00100 2.04482 A11 2.14177 -0.00036 0.00131 -0.00226 -0.00097 2.14079 A12 2.09560 0.00030 -0.00032 0.00232 0.00197 2.09756 A13 2.13197 0.00007 0.00048 0.00054 0.00101 2.13299 A14 2.03133 -0.00011 -0.00044 -0.00093 -0.00138 2.02996 A15 2.11985 0.00005 -0.00002 0.00042 0.00039 2.12024 A16 2.10468 0.00001 0.00075 0.00008 0.00082 2.10550 A17 2.04913 -0.00008 -0.00051 -0.00077 -0.00127 2.04785 A18 2.12937 0.00007 -0.00024 0.00069 0.00046 2.12983 A19 2.15928 -0.00007 -0.00171 -0.00100 -0.00316 2.15612 A20 2.15092 0.00026 0.00258 0.00289 0.00502 2.15594 A21 1.97298 -0.00019 0.00026 -0.00171 -0.00189 1.97109 A22 2.15058 0.00101 0.00234 0.00893 0.01101 2.16160 A23 2.17157 -0.00131 -0.00269 -0.01067 -0.01361 2.15796 A24 1.96103 0.00030 0.00036 0.00167 0.00178 1.96281 A25 2.36732 0.00209 0.00722 0.01438 0.02160 2.38892 A26 2.11919 0.00086 0.02634 0.02554 0.05188 2.17106 A27 1.61107 0.00255 0.02743 0.02868 0.05610 1.66717 D1 -0.00589 0.00003 0.00241 0.00435 0.00675 0.00086 D2 -3.13871 -0.00003 0.00004 0.00017 0.00021 -3.13850 D3 3.13431 0.00005 0.00444 0.00432 0.00875 -3.14012 D4 0.00149 -0.00001 0.00207 0.00014 0.00221 0.00370 D5 -0.00497 -0.00004 -0.00013 -0.00422 -0.00435 -0.00932 D6 3.13552 0.00001 -0.00362 -0.00174 -0.00535 3.13017 D7 3.13796 -0.00006 -0.00207 -0.00419 -0.00626 3.13169 D8 -0.00474 -0.00001 -0.00556 -0.00171 -0.00727 -0.01201 D9 0.02794 -0.00006 -0.00036 -0.00430 -0.00464 0.02330 D10 -3.10996 -0.00001 0.00785 0.00307 0.01090 -3.09906 D11 -3.12201 0.00000 0.00190 -0.00031 0.00160 -3.12042 D12 0.02327 0.00005 0.01010 0.00706 0.01714 0.04041 D13 -0.03843 0.00010 -0.00368 0.00393 0.00025 -0.03818 D14 3.10487 -0.00009 0.00309 -0.00762 -0.00453 3.10034 D15 3.09937 0.00006 -0.01210 -0.00363 -0.01574 3.08363 D16 -0.04051 -0.00014 -0.00533 -0.01519 -0.02052 -0.06103 D17 3.12286 -0.00023 0.04332 -0.00207 0.04124 -3.11908 D18 -0.02485 0.00077 0.00108 0.03609 0.03715 0.01230 D19 -0.01483 -0.00018 0.05198 0.00572 0.05772 0.04289 D20 3.12064 0.00082 0.00974 0.04388 0.05363 -3.10891 D21 0.02990 -0.00012 0.00612 -0.00404 0.00207 0.03197 D22 -3.11921 -0.00004 0.00818 0.00022 0.00840 -3.11082 D23 -3.11335 0.00007 -0.00048 0.00719 0.00672 -3.10663 D24 0.02072 0.00015 0.00159 0.01145 0.01305 0.03376 D25 3.11143 0.00095 -0.00696 0.04305 0.03612 -3.13563 D26 -0.03235 0.00029 -0.00728 -0.00121 -0.00853 -0.04088 D27 -0.02840 0.00075 -0.00001 0.03118 0.03121 0.00280 D28 3.11100 0.00009 -0.00032 -0.01308 -0.01344 3.09756 D29 -0.00789 0.00009 -0.00428 0.00409 -0.00019 -0.00808 D30 3.13486 0.00004 -0.00063 0.00150 0.00087 3.13573 D31 -3.14158 0.00001 -0.00645 -0.00038 -0.00683 3.13478 D32 0.00117 -0.00004 -0.00280 -0.00297 -0.00577 -0.00461 D33 -1.76657 -0.00012 -0.10700 -0.03250 -0.13959 -1.90617 D34 1.37304 -0.00072 -0.10728 -0.07252 -0.17970 1.19334 D35 -2.27958 -0.00030 -0.00623 -0.01339 -0.01962 -2.29920 D36 1.60598 -0.00082 -0.03645 -0.44673 -0.48318 1.12280 Item Value Threshold Converged? Maximum Force 0.005469 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 1.239748 0.001800 NO RMS Displacement 0.260668 0.001200 NO Predicted change in Energy=-6.226433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.857172 -1.188874 -0.009095 2 6 0 1.933779 -1.406668 0.946315 3 6 0 0.876758 -0.425691 1.255389 4 6 0 0.849491 0.819752 0.439523 5 6 0 1.909477 0.985492 -0.570627 6 6 0 2.848464 0.044935 -0.786643 7 1 0 -0.798400 0.006008 2.508435 8 1 0 3.635465 -1.915781 -0.235742 9 1 0 1.930716 -2.322611 1.536220 10 6 0 0.006669 -0.662958 2.249070 11 6 0 -0.089577 1.765579 0.593276 12 1 0 1.893735 1.915478 -1.139434 13 1 0 3.626901 0.168104 -1.537272 14 1 0 -0.130862 2.673744 0.008512 15 8 0 -2.987706 0.053722 -2.792501 16 16 0 -2.822495 0.260565 -1.410471 17 8 0 -2.752352 1.363551 -0.537143 18 1 0 -0.914779 1.683846 1.289058 19 1 0 0.033749 -1.546923 2.865991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346438 0.000000 3 C 2.470507 1.474834 0.000000 4 C 2.875173 2.527739 1.489130 0.000000 5 C 2.437481 2.832690 2.528296 1.473582 0.000000 6 C 1.458404 2.438635 2.877326 2.469760 1.346479 7 H 4.596619 3.449735 2.136035 2.767331 4.215757 8 H 1.088808 2.133586 3.471931 3.962421 3.392428 9 H 2.128773 1.089471 2.188150 3.499462 3.922091 10 C 3.674406 2.442136 1.341922 2.486612 3.780048 11 C 4.216037 3.779121 2.484726 1.341670 2.441193 12 H 3.441348 3.922831 3.500070 2.187274 1.090258 13 H 2.183850 3.393343 3.964194 3.470789 2.133559 14 H 4.883490 4.668188 3.489483 2.141062 2.710826 15 O 6.591964 6.350787 5.616879 5.075122 5.457776 16 S 6.026885 5.563834 4.611098 4.149536 4.860289 17 O 6.185504 5.642214 4.425494 3.771321 4.677253 18 H 4.915825 4.216993 2.767830 2.140331 3.452904 19 H 4.045496 2.704615 2.135853 3.486306 4.662813 6 7 8 9 10 6 C 0.000000 7 H 4.915147 0.000000 8 H 2.183408 5.557242 0.000000 9 H 3.441398 3.716953 2.492293 0.000000 10 C 4.218111 1.078389 4.572966 2.639045 0.000000 11 C 3.673809 2.695618 5.302417 4.656611 2.940870 12 H 2.129530 4.919412 4.304512 5.012173 4.657393 13 H 1.088384 5.998109 2.456956 4.304307 5.304068 14 H 4.052072 3.716455 5.942105 5.616721 4.021516 15 O 6.171257 5.735438 7.367656 6.969624 5.907398 16 S 5.709241 4.418097 6.915325 6.160260 4.716917 17 O 5.759351 3.864763 7.186728 6.310131 4.413833 18 H 4.599626 2.077394 5.998921 4.920328 2.697811 19 H 4.878357 1.797752 4.767512 2.443045 1.078294 11 12 13 14 15 11 C 0.000000 12 H 2.637855 0.000000 13 H 4.572020 2.493081 0.000000 14 H 1.080932 2.447804 4.773726 0.000000 15 O 4.774211 5.479710 6.733625 4.782441 0.000000 16 S 3.707952 5.005499 6.451305 3.883533 1.407155 17 O 2.920590 4.717361 6.566903 2.981032 2.618717 18 H 1.082475 3.720078 5.559899 1.798394 4.859368 19 H 4.019094 5.611702 5.936395 5.099638 6.611337 16 17 18 19 16 S 0.000000 17 O 1.408616 0.000000 18 H 3.598968 2.610417 0.000000 19 H 5.450988 5.273949 3.718103 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.090756 0.867592 -0.867193 2 6 0 2.637806 -0.381433 -1.085526 3 6 0 1.602297 -1.000950 -0.237554 4 6 0 1.046173 -0.171252 0.866906 5 6 0 1.613514 1.176782 1.046827 6 6 0 2.567712 1.668275 0.233840 7 1 0 0.450301 -2.765692 0.110637 8 1 0 3.854412 1.322567 -1.495946 9 1 0 3.022031 -0.991159 -1.902565 10 6 0 1.215573 -2.266205 -0.461896 11 6 0 0.068210 -0.605053 1.676526 12 1 0 1.217195 1.760876 1.877746 13 1 0 2.980881 2.666451 0.366191 14 1 0 -0.353127 -0.017596 2.480132 15 8 0 -3.488133 1.281984 -0.889522 16 16 0 -2.872390 0.087033 -0.473542 17 8 0 -2.697048 -0.611964 0.736771 18 1 0 -0.415386 -1.567666 1.570393 19 1 0 1.631135 -2.886998 -1.239483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5114078 0.4541027 0.4262402 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 315.2390912798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973063 -0.227652 0.004979 -0.036025 Ang= -26.66 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) = -0.135144292056E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9996 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 0.000014784 0.000092730 -0.000485082 2 6 -0.000743118 0.000594115 0.000244595 3 6 0.003175879 0.001306207 -0.001362009 4 6 0.001543932 -0.002385174 -0.000203292 5 6 -0.000237216 0.000286627 0.000524309 6 6 0.000189972 -0.000260416 0.000187669 7 1 -0.000234527 0.001099998 0.001052078 8 1 0.000081170 0.000028129 0.000078635 9 1 -0.000039212 -0.000098483 0.000173196 10 6 -0.001696208 -0.001124598 -0.000228804 11 6 -0.001839436 0.000160737 -0.001018005 12 1 -0.000062653 -0.000009956 -0.000023270 13 1 0.000095487 0.000006147 -0.000035602 14 1 0.000323650 -0.000017632 0.000567862 15 8 0.000129884 -0.000323109 0.000619247 16 16 -0.000223194 0.001093194 -0.000630209 17 8 -0.000431525 -0.000881757 0.000038396 18 1 0.000018510 0.000943459 0.000420106 19 1 -0.000066181 -0.000510217 0.000080181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175879 RMS 0.000832269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002102291 RMS 0.000539672 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -5.92D-04 DEPred=-6.23D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 1.4270D+00 1.7352D+00 Trust test= 9.52D-01 RLast= 5.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00195 0.00276 0.01055 0.01382 0.01479 Eigenvalues --- 0.01624 0.01797 0.01860 0.02009 0.02083 Eigenvalues --- 0.02186 0.02418 0.02433 0.02550 0.02935 Eigenvalues --- 0.04339 0.04969 0.11660 0.15977 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.16081 0.20951 0.22014 0.22437 0.24448 Eigenvalues --- 0.24872 0.25003 0.25144 0.33583 0.34419 Eigenvalues --- 0.34745 0.34815 0.34847 0.35011 0.35474 Eigenvalues --- 0.35724 0.35821 0.35873 0.36189 0.37024 Eigenvalues --- 0.52880 0.54571 0.55503 0.58707 1.05207 Eigenvalues --- 1.13122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.44636514D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01948 -0.01948 Iteration 1 RMS(Cart)= 0.05986898 RMS(Int)= 0.00195495 Iteration 2 RMS(Cart)= 0.00420898 RMS(Int)= 0.00004791 Iteration 3 RMS(Cart)= 0.00001683 RMS(Int)= 0.00004721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54440 0.00025 -0.00002 0.00017 0.00015 2.54455 R2 2.75598 -0.00023 0.00002 -0.00008 -0.00006 2.75593 R3 2.05755 0.00002 -0.00001 -0.00012 -0.00014 2.05741 R4 2.78703 -0.00080 0.00006 -0.00162 -0.00155 2.78548 R5 2.05880 0.00018 0.00000 0.00042 0.00041 2.05922 R6 2.81405 -0.00116 0.00008 -0.00239 -0.00231 2.81173 R7 2.53586 0.00206 -0.00003 0.00179 0.00176 2.53762 R8 2.78467 -0.00034 0.00004 -0.00036 -0.00033 2.78434 R9 2.53539 0.00210 -0.00007 0.00256 0.00249 2.53788 R10 2.54448 0.00024 -0.00002 0.00031 0.00028 2.54476 R11 2.06029 0.00000 0.00000 -0.00004 -0.00004 2.06025 R12 2.05675 0.00009 0.00000 0.00026 0.00026 2.05701 R13 2.03786 0.00111 0.00000 0.00245 0.00246 2.04031 R14 2.03768 0.00046 -0.00002 0.00082 0.00080 2.03848 R15 2.04267 -0.00033 -0.00001 -0.00103 -0.00105 2.04162 R16 2.04558 0.00061 -0.00009 0.00120 0.00111 2.04669 R17 2.65914 -0.00058 -0.00014 -0.00173 -0.00186 2.65727 R18 2.66190 -0.00059 -0.00024 -0.00260 -0.00284 2.65906 R19 4.93297 0.00036 0.00328 0.05248 0.05576 4.98874 A1 2.10722 -0.00016 -0.00002 -0.00069 -0.00071 2.10651 A2 2.12932 0.00007 0.00004 0.00049 0.00053 2.12985 A3 2.04664 0.00009 -0.00002 0.00020 0.00018 2.04682 A4 2.13250 -0.00001 0.00004 0.00012 0.00015 2.13266 A5 2.12014 0.00010 0.00001 0.00068 0.00069 2.12083 A6 2.03054 -0.00008 -0.00005 -0.00080 -0.00085 2.02968 A7 2.04272 0.00030 -0.00004 0.00071 0.00064 2.04336 A8 2.09703 -0.00004 0.00002 0.00014 0.00012 2.09715 A9 2.14326 -0.00026 0.00002 -0.00058 -0.00059 2.14267 A10 2.04482 0.00009 -0.00002 -0.00032 -0.00035 2.04447 A11 2.14079 -0.00004 -0.00002 -0.00008 -0.00011 2.14069 A12 2.09756 -0.00004 0.00004 0.00042 0.00045 2.09802 A13 2.13299 -0.00005 0.00002 -0.00005 -0.00004 2.13295 A14 2.02996 -0.00001 -0.00003 -0.00029 -0.00032 2.02964 A15 2.12024 0.00006 0.00001 0.00034 0.00035 2.12059 A16 2.10550 -0.00017 0.00002 -0.00020 -0.00020 2.10531 A17 2.04785 0.00006 -0.00002 -0.00015 -0.00017 2.04769 A18 2.12983 0.00011 0.00001 0.00035 0.00036 2.13019 A19 2.15612 0.00025 -0.00006 0.00093 0.00087 2.15699 A20 2.15594 -0.00020 0.00010 -0.00033 -0.00023 2.15571 A21 1.97109 -0.00005 -0.00004 -0.00059 -0.00063 1.97046 A22 2.16160 -0.00029 0.00021 0.00063 0.00060 2.16219 A23 2.15796 0.00063 -0.00027 0.00236 0.00185 2.15981 A24 1.96281 -0.00030 0.00003 -0.00142 -0.00163 1.96117 A25 2.38892 0.00110 0.00042 0.00836 0.00878 2.39771 A26 2.17106 0.00022 0.00101 0.01384 0.01485 2.18591 A27 1.66717 0.00192 0.00109 0.01932 0.02041 1.68758 D1 0.00086 -0.00004 0.00013 -0.00037 -0.00024 0.00062 D2 -3.13850 0.00004 0.00000 0.00290 0.00291 -3.13559 D3 -3.14012 -0.00012 0.00017 -0.00429 -0.00412 3.13895 D4 0.00370 -0.00005 0.00004 -0.00101 -0.00097 0.00274 D5 -0.00932 -0.00009 -0.00008 -0.00595 -0.00604 -0.01535 D6 3.13017 -0.00004 -0.00010 -0.00476 -0.00486 3.12531 D7 3.13169 -0.00001 -0.00012 -0.00222 -0.00234 3.12936 D8 -0.01201 0.00004 -0.00014 -0.00102 -0.00116 -0.01317 D9 0.02330 0.00018 -0.00009 0.01024 0.01015 0.03345 D10 -3.09906 -0.00013 0.00021 -0.00543 -0.00523 -3.10429 D11 -3.12042 0.00011 0.00003 0.00712 0.00716 -3.11326 D12 0.04041 -0.00021 0.00033 -0.00855 -0.00822 0.03219 D13 -0.03818 -0.00019 0.00000 -0.01372 -0.01371 -0.05190 D14 3.10034 -0.00009 -0.00009 -0.00532 -0.00542 3.09493 D15 3.08363 0.00013 -0.00031 0.00241 0.00211 3.08573 D16 -0.06103 0.00023 -0.00040 0.01080 0.01040 -0.05063 D17 -3.11908 -0.00073 0.00080 -0.00147 -0.00067 -3.11975 D18 0.01230 -0.00002 0.00072 -0.00031 0.00041 0.01271 D19 0.04289 -0.00107 0.00112 -0.01809 -0.01697 0.02592 D20 -3.10891 -0.00036 0.00104 -0.01693 -0.01589 -3.12480 D21 0.03197 0.00007 0.00004 0.00824 0.00828 0.04025 D22 -3.11082 0.00006 0.00016 0.00846 0.00862 -3.10219 D23 -3.10663 -0.00003 0.00013 0.00007 0.00020 -3.10643 D24 0.03376 -0.00004 0.00025 0.00029 0.00054 0.03430 D25 -3.13563 -0.00032 0.00070 -0.01929 -0.01859 3.12896 D26 -0.04088 0.00081 -0.00017 0.02524 0.02508 -0.01580 D27 0.00280 -0.00021 0.00061 -0.01065 -0.01005 -0.00725 D28 3.09756 0.00092 -0.00026 0.03388 0.03362 3.13118 D29 -0.00808 0.00007 0.00000 0.00169 0.00168 -0.00639 D30 3.13573 0.00002 0.00002 0.00044 0.00046 3.13618 D31 3.13478 0.00008 -0.00013 0.00146 0.00132 3.13610 D32 -0.00461 0.00004 -0.00011 0.00021 0.00010 -0.00451 D33 -1.90617 -0.00053 -0.00272 -0.03286 -0.03556 -1.94173 D34 1.19334 0.00048 -0.00350 0.00719 0.00368 1.19702 D35 -2.29920 0.00007 -0.00038 -0.00326 -0.00364 -2.30284 D36 1.12280 -0.00005 -0.00941 -0.13049 -0.13991 0.98289 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.282855 0.001800 NO RMS Displacement 0.062837 0.001200 NO Predicted change in Energy=-1.094565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894781 -1.186848 0.019716 2 6 0 1.969264 -1.402620 0.973641 3 6 0 0.901088 -0.429815 1.265811 4 6 0 0.855525 0.798268 0.427004 5 6 0 1.921061 0.966618 -0.576602 6 6 0 2.875688 0.037300 -0.772717 7 1 0 -0.789611 -0.003110 2.503774 8 1 0 3.684106 -1.906137 -0.192268 9 1 0 1.974214 -2.309839 1.577259 10 6 0 0.024704 -0.667064 2.255213 11 6 0 -0.099989 1.732395 0.561228 12 1 0 1.896133 1.889021 -1.157263 13 1 0 3.658856 0.162104 -1.518342 14 1 0 -0.145883 2.636213 -0.028875 15 8 0 -3.127619 0.203403 -2.849792 16 16 0 -2.885629 0.307742 -1.468537 17 8 0 -2.842210 1.326623 -0.499019 18 1 0 -0.913892 1.662717 1.272376 19 1 0 0.055616 -1.545699 2.880255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346519 0.000000 3 C 2.469953 1.474013 0.000000 4 C 2.874915 2.526487 1.487905 0.000000 5 C 2.437446 2.831760 2.526827 1.473409 0.000000 6 C 1.458373 2.438184 2.876255 2.469709 1.346628 7 H 4.598535 3.451278 2.138478 2.767969 4.216258 8 H 1.088736 2.133906 3.471414 3.962092 3.392456 9 H 2.129435 1.089691 2.187028 3.497840 3.921366 10 C 3.674910 2.442290 1.342852 2.485922 3.779452 11 C 4.217093 3.778917 2.484702 1.342988 2.442481 12 H 3.441446 3.921862 3.498343 2.186895 1.090237 13 H 2.183828 3.393090 3.963227 3.470986 2.134022 14 H 4.885059 4.668090 3.488967 2.142122 2.712897 15 O 6.814410 6.570858 5.793931 5.191984 5.589192 16 S 6.153198 5.697330 4.728623 4.222550 4.932945 17 O 6.284878 5.724314 4.495773 3.848366 4.777486 18 H 4.918859 4.218782 2.769997 2.143073 3.455464 19 H 4.046272 2.705124 2.136925 3.486040 4.662776 6 7 8 9 10 6 C 0.000000 7 H 4.916446 0.000000 8 H 2.183439 5.559163 0.000000 9 H 3.441526 3.717278 2.493578 0.000000 10 C 4.218128 1.079688 4.573476 2.637977 0.000000 11 C 3.675244 2.694632 5.303399 4.655566 2.939819 12 H 2.129854 4.919001 4.304798 5.011401 4.656266 13 H 1.088524 5.999464 2.456976 4.304796 5.304177 14 H 4.054325 3.714125 5.943775 5.615863 4.019677 15 O 6.354647 5.845477 7.610006 7.207210 6.062667 16 S 5.809482 4.502131 7.049222 6.304497 4.825619 17 O 5.867847 3.872740 7.289556 6.382220 4.447446 18 H 4.602750 2.075275 6.001956 4.920906 2.697186 19 H 4.878822 1.798812 4.768255 2.441870 1.078718 11 12 13 14 15 11 C 0.000000 12 H 2.638607 0.000000 13 H 4.573767 2.493956 0.000000 14 H 1.080377 2.449773 4.776586 0.000000 15 O 4.810345 5.562738 6.915975 4.771466 0.000000 16 S 3.729527 5.046047 6.546295 3.873063 1.406169 17 O 2.967919 4.816790 6.682737 3.034178 2.620919 18 H 1.083062 3.721639 5.563270 1.797438 4.901270 19 H 4.018457 5.611271 5.936968 5.098238 6.784230 16 17 18 19 16 S 0.000000 17 O 1.407114 0.000000 18 H 3.638174 2.639926 0.000000 19 H 5.567599 5.297841 3.717412 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.160537 0.843319 -0.870534 2 6 0 2.712455 -0.413554 -1.051104 3 6 0 1.660079 -1.001548 -0.202881 4 6 0 1.071158 -0.128724 0.848410 5 6 0 1.637443 1.223698 0.994041 6 6 0 2.613531 1.683719 0.188411 7 1 0 0.496232 -2.753449 0.183632 8 1 0 3.939713 1.274191 -1.497096 9 1 0 3.115500 -1.054929 -1.834442 10 6 0 1.273908 -2.273760 -0.391559 11 6 0 0.070527 -0.532015 1.648229 12 1 0 1.221744 1.837778 1.793239 13 1 0 3.026603 2.685149 0.295154 14 1 0 -0.364103 0.080607 2.424764 15 8 0 -3.641899 1.246018 -0.840930 16 16 0 -2.933253 0.088375 -0.473515 17 8 0 -2.734409 -0.678526 0.689367 18 1 0 -0.393894 -1.508417 1.585180 19 1 0 1.702899 -2.921668 -1.139767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5431988 0.4367926 0.4078185 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 313.9648072550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.011445 -0.000420 -0.003165 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.136478157011E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9996 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 0.000154558 0.000200010 -0.000233476 2 6 -0.000135930 0.000361843 0.000559951 3 6 0.000813708 0.000227060 -0.001151038 4 6 0.000678064 -0.000309714 0.000341744 5 6 -0.000457602 0.000128749 -0.000005483 6 6 0.000020662 -0.000228068 0.000021719 7 1 0.000176287 0.000687370 0.000664217 8 1 -0.000018400 -0.000047172 -0.000000033 9 1 0.000012305 -0.000125848 0.000023454 10 6 -0.001097521 -0.000724228 -0.000382315 11 6 0.000567220 0.000402202 0.000769364 12 1 0.000001683 -0.000039325 -0.000027377 13 1 0.000058637 0.000059203 0.000052886 14 1 -0.000048670 -0.000397066 -0.000181622 15 8 0.000124754 -0.000249834 0.000051467 16 16 -0.000254036 0.000244562 -0.000395574 17 8 -0.000305967 -0.000082674 0.000470627 18 1 -0.000359109 0.000108083 -0.000640616 19 1 0.000069358 -0.000215152 0.000062107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151038 RMS 0.000396924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859658 RMS 0.000302406 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.33D-04 DEPred=-1.09D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.4000D+00 5.0473D-01 Trust test= 1.22D+00 RLast= 1.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00191 0.00269 0.01055 0.01331 0.01449 Eigenvalues --- 0.01643 0.01810 0.01835 0.02007 0.02086 Eigenvalues --- 0.02187 0.02222 0.02451 0.02567 0.03305 Eigenvalues --- 0.04241 0.04971 0.11103 0.15875 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16022 Eigenvalues --- 0.16057 0.19407 0.22005 0.22435 0.24450 Eigenvalues --- 0.24871 0.24997 0.25211 0.33151 0.34434 Eigenvalues --- 0.34745 0.34804 0.34847 0.35011 0.35442 Eigenvalues --- 0.35698 0.35724 0.35859 0.35887 0.36878 Eigenvalues --- 0.52879 0.54514 0.55818 0.57082 1.05572 Eigenvalues --- 1.13102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.39289754D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28355 -0.25717 -0.02638 Iteration 1 RMS(Cart)= 0.03074678 RMS(Int)= 0.00040059 Iteration 2 RMS(Cart)= 0.00135579 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00001331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54455 0.00022 0.00001 0.00039 0.00040 2.54495 R2 2.75593 -0.00011 0.00001 -0.00007 -0.00006 2.75587 R3 2.05741 0.00002 -0.00006 -0.00005 -0.00011 2.05731 R4 2.78548 -0.00027 -0.00036 -0.00095 -0.00130 2.78418 R5 2.05922 0.00012 0.00011 0.00045 0.00056 2.05978 R6 2.81173 -0.00045 -0.00055 -0.00139 -0.00194 2.80979 R7 2.53762 0.00085 0.00046 0.00056 0.00101 2.53864 R8 2.78434 -0.00025 -0.00004 -0.00064 -0.00068 2.78366 R9 2.53788 0.00022 0.00061 0.00019 0.00080 2.53868 R10 2.54476 0.00011 0.00005 0.00026 0.00030 2.54506 R11 2.06025 -0.00002 -0.00001 -0.00012 -0.00013 2.06012 R12 2.05701 0.00001 0.00008 0.00006 0.00014 2.05716 R13 2.04031 0.00044 0.00070 0.00140 0.00210 2.04242 R14 2.03848 0.00021 0.00020 0.00054 0.00075 2.03923 R15 2.04162 -0.00023 -0.00032 -0.00105 -0.00137 2.04025 R16 2.04669 0.00026 0.00020 0.00117 0.00136 2.04805 R17 2.65727 -0.00005 -0.00071 -0.00080 -0.00151 2.65576 R18 2.65906 0.00024 -0.00113 -0.00086 -0.00199 2.65707 R19 4.98874 0.00024 0.02026 0.03936 0.05961 5.04835 A1 2.10651 -0.00004 -0.00023 -0.00018 -0.00042 2.10609 A2 2.12985 -0.00002 0.00020 -0.00014 0.00007 2.12992 A3 2.04682 0.00005 0.00002 0.00033 0.00035 2.04717 A4 2.13266 -0.00010 0.00010 -0.00038 -0.00029 2.13237 A5 2.12083 0.00001 0.00021 0.00002 0.00023 2.12106 A6 2.02968 0.00009 -0.00031 0.00037 0.00006 2.02975 A7 2.04336 0.00013 0.00013 0.00077 0.00090 2.04426 A8 2.09715 -0.00003 0.00005 -0.00028 -0.00024 2.09691 A9 2.14267 -0.00010 -0.00015 -0.00049 -0.00065 2.14201 A10 2.04447 0.00012 -0.00013 0.00030 0.00016 2.04463 A11 2.14069 0.00008 -0.00006 0.00055 0.00048 2.14116 A12 2.09802 -0.00020 0.00018 -0.00080 -0.00063 2.09738 A13 2.13295 -0.00007 0.00002 -0.00031 -0.00030 2.13265 A14 2.02964 0.00006 -0.00013 0.00033 0.00020 2.02984 A15 2.12059 0.00001 0.00011 -0.00001 0.00010 2.12069 A16 2.10531 -0.00003 -0.00003 0.00012 0.00008 2.10539 A17 2.04769 0.00003 -0.00008 0.00002 -0.00006 2.04763 A18 2.13019 0.00000 0.00011 -0.00015 -0.00003 2.13016 A19 2.15699 0.00008 0.00016 0.00050 0.00065 2.15764 A20 2.15571 -0.00013 0.00007 -0.00076 -0.00071 2.15499 A21 1.97046 0.00006 -0.00023 0.00034 0.00009 1.97055 A22 2.16219 -0.00033 0.00046 -0.00207 -0.00167 2.16052 A23 2.15981 0.00034 0.00017 0.00263 0.00273 2.16254 A24 1.96117 -0.00001 -0.00042 -0.00058 -0.00106 1.96012 A25 2.39771 0.00071 0.00306 0.00658 0.00964 2.40735 A26 2.18591 0.00001 0.00558 0.00875 0.01433 2.20024 A27 1.68758 0.00186 0.00727 0.01822 0.02549 1.71307 D1 0.00062 -0.00002 0.00011 -0.00056 -0.00045 0.00017 D2 -3.13559 -0.00006 0.00083 -0.00295 -0.00212 -3.13771 D3 3.13895 0.00002 -0.00094 0.00181 0.00087 3.13982 D4 0.00274 -0.00002 -0.00022 -0.00058 -0.00079 0.00194 D5 -0.01535 0.00003 -0.00183 0.00109 -0.00073 -0.01609 D6 3.12531 0.00000 -0.00152 -0.00121 -0.00273 3.12257 D7 3.12936 -0.00001 -0.00083 -0.00117 -0.00200 3.12736 D8 -0.01317 -0.00004 -0.00052 -0.00347 -0.00400 -0.01717 D9 0.03345 -0.00007 0.00276 -0.00375 -0.00100 0.03245 D10 -3.10429 -0.00004 -0.00119 -0.00339 -0.00459 -3.10888 D11 -3.11326 -0.00003 0.00207 -0.00149 0.00059 -3.11267 D12 0.03219 0.00000 -0.00188 -0.00113 -0.00301 0.02918 D13 -0.05190 0.00014 -0.00388 0.00730 0.00342 -0.04848 D14 3.09493 -0.00006 -0.00166 -0.00410 -0.00576 3.08917 D15 3.08573 0.00011 0.00018 0.00693 0.00711 3.09284 D16 -0.05063 -0.00009 0.00241 -0.00447 -0.00207 -0.05270 D17 -3.11975 -0.00075 0.00090 -0.01981 -0.01891 -3.13866 D18 0.01271 -0.00003 0.00110 -0.00861 -0.00751 0.00520 D19 0.02592 -0.00072 -0.00329 -0.01943 -0.02272 0.00321 D20 -3.12480 0.00000 -0.00309 -0.00823 -0.01131 -3.13612 D21 0.04025 -0.00015 0.00240 -0.00721 -0.00480 0.03545 D22 -3.10219 -0.00010 0.00267 -0.00370 -0.00103 -3.10323 D23 -3.10643 0.00005 0.00023 0.00391 0.00414 -3.10230 D24 0.03430 0.00010 0.00050 0.00741 0.00791 0.04221 D25 3.12896 0.00039 -0.00432 0.01529 0.01097 3.13992 D26 -0.01580 0.00021 0.00689 0.00935 0.01624 0.00044 D27 -0.00725 0.00018 -0.00203 0.00354 0.00152 -0.00573 D28 3.13118 0.00000 0.00918 -0.00239 0.00679 3.13797 D29 -0.00639 0.00006 0.00047 0.00299 0.00347 -0.00293 D30 3.13618 0.00009 0.00015 0.00541 0.00556 -3.14144 D31 3.13610 0.00002 0.00020 -0.00069 -0.00050 3.13560 D32 -0.00451 0.00004 -0.00013 0.00172 0.00159 -0.00292 D33 -1.94173 0.00014 -0.01377 0.03744 0.02368 -1.91805 D34 1.19702 -0.00001 -0.00370 0.03212 0.02842 1.22543 D35 -2.30284 0.00014 -0.00155 0.00099 -0.00056 -2.30339 D36 0.98289 0.00009 -0.05242 -0.01008 -0.06250 0.92039 Item Value Threshold Converged? Maximum Force 0.001860 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.149705 0.001800 NO RMS Displacement 0.031852 0.001200 NO Predicted change in Energy=-5.819148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.901397 -1.188469 0.024108 2 6 0 1.966339 -1.403578 0.969133 3 6 0 0.903548 -0.425055 1.258364 4 6 0 0.873950 0.808718 0.429064 5 6 0 1.946422 0.975015 -0.566939 6 6 0 2.896940 0.040750 -0.760602 7 1 0 -0.788810 0.011792 2.493632 8 1 0 3.686700 -1.912428 -0.186616 9 1 0 1.958586 -2.315501 1.566130 10 6 0 0.013737 -0.664671 2.235866 11 6 0 -0.079714 1.746183 0.557265 12 1 0 1.932635 1.901368 -1.141521 13 1 0 3.688566 0.166121 -1.497256 14 1 0 -0.117727 2.648794 -0.033923 15 8 0 -3.206840 0.190127 -2.842077 16 16 0 -2.918970 0.283354 -1.469671 17 8 0 -2.880520 1.277863 -0.476453 18 1 0 -0.896997 1.684143 1.266340 19 1 0 0.026961 -1.553255 2.848017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346729 0.000000 3 C 2.469329 1.473325 0.000000 4 C 2.874593 2.525716 1.486879 0.000000 5 C 2.437617 2.831540 2.525769 1.473049 0.000000 6 C 1.458344 2.438049 2.875206 2.469326 1.346789 7 H 4.599652 3.452277 2.140280 2.768086 4.216205 8 H 1.088680 2.134088 3.470761 3.961725 3.392719 9 H 2.130006 1.089986 2.186690 3.497156 3.921432 10 C 3.674890 2.441976 1.343388 2.485030 3.778830 11 C 4.217044 3.778486 2.484475 1.343410 2.442081 12 H 3.441553 3.921564 3.497243 2.186649 1.090168 13 H 2.183827 3.393096 3.962229 3.470693 2.134213 14 H 4.882936 4.665958 3.487342 2.140948 2.710416 15 O 6.886661 6.620196 5.838437 5.266485 5.687566 16 S 6.186623 5.714870 4.749280 4.274043 4.996534 17 O 6.305864 5.724673 4.497631 3.890514 4.837279 18 H 4.921670 4.221497 2.773218 2.145612 3.456704 19 H 4.045974 2.704402 2.137344 3.485346 4.662446 6 7 8 9 10 6 C 0.000000 7 H 4.916872 0.000000 8 H 2.183594 5.560265 0.000000 9 H 3.441817 3.718163 2.494187 0.000000 10 C 4.217736 1.080800 4.573399 2.637465 0.000000 11 C 3.675016 2.694521 5.303270 4.655078 2.939159 12 H 2.129997 4.918445 4.305071 5.011390 4.655478 13 H 1.088600 5.999826 2.457264 4.305301 5.303847 14 H 4.051935 3.713847 5.941526 5.613864 4.018492 15 O 6.450658 5.860756 7.680697 7.238237 6.073574 16 S 5.863996 4.507671 7.078317 6.305607 4.819806 17 O 5.915255 3.847024 7.306870 6.364067 4.416655 18 H 4.604692 2.077187 6.004722 4.923553 2.699323 19 H 4.878500 1.800124 4.767777 2.440374 1.079113 11 12 13 14 15 11 C 0.000000 12 H 2.638087 0.000000 13 H 4.573575 2.494179 0.000000 14 H 1.079655 2.447326 4.774189 0.000000 15 O 4.873987 5.677537 7.025364 4.844934 0.000000 16 S 3.782818 5.124814 6.608633 3.937466 1.405367 17 O 3.021988 4.898727 6.740245 3.115815 2.624086 18 H 1.083784 3.721800 5.565002 1.796801 4.944345 19 H 4.018111 5.610920 5.936750 5.097423 6.773036 16 17 18 19 16 S 0.000000 17 O 1.406062 0.000000 18 H 3.679177 2.671470 0.000000 19 H 5.540223 5.246025 3.719697 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.173924 0.813582 -0.902725 2 6 0 2.702320 -0.437129 -1.067006 3 6 0 1.656537 -1.001964 -0.196382 4 6 0 1.101648 -0.114806 0.859960 5 6 0 1.689249 1.230154 0.985181 6 6 0 2.659022 1.669126 0.160144 7 1 0 0.478625 -2.737301 0.230147 8 1 0 3.947914 1.228101 -1.546414 9 1 0 3.079595 -1.089694 -1.854339 10 6 0 1.242560 -2.267689 -0.373173 11 6 0 0.104654 -0.494712 1.676308 12 1 0 1.297779 1.855508 1.787770 13 1 0 3.091733 2.663529 0.254877 14 1 0 -0.310608 0.133796 2.449736 15 8 0 -3.699641 1.232437 -0.833682 16 16 0 -2.955690 0.097996 -0.466751 17 8 0 -2.742927 -0.683842 0.682366 18 1 0 -0.373149 -1.466624 1.635340 19 1 0 1.640207 -2.923378 -1.132405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5449849 0.4298078 0.4030170 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 313.4105040304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.005894 -0.003050 0.001916 Ang= 0.79 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) = -0.137311193582E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9996 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 -0.000034241 0.000129432 -0.000136561 2 6 0.000072096 -0.000140946 0.000157745 3 6 -0.000076378 -0.000012359 -0.000181343 4 6 -0.000326829 0.000137554 -0.000110458 5 6 0.000067533 0.000175193 0.000029665 6 6 0.000069833 -0.000073143 0.000073278 7 1 0.000276909 0.000057468 0.000073309 8 1 0.000023234 -0.000011892 0.000038863 9 1 0.000102010 0.000011189 -0.000021274 10 6 -0.000516958 -0.000146929 0.000092934 11 6 0.000774135 0.000306216 0.001248222 12 1 -0.000010122 -0.000054301 -0.000097332 13 1 -0.000050741 0.000001738 -0.000010152 14 1 -0.000010564 -0.000049141 -0.000305592 15 8 0.000052837 -0.000081930 -0.000225363 16 16 -0.000090521 -0.000325053 -0.000225127 17 8 -0.000270325 0.000362833 0.000673051 18 1 -0.000089729 -0.000280305 -0.001044101 19 1 0.000037821 -0.000005623 -0.000029765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248222 RMS 0.000300145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001667436 RMS 0.000220616 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -8.33D-05 DEPred=-5.82D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.4000D+00 3.2337D-01 Trust test= 1.43D+00 RLast= 1.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00162 0.00250 0.01050 0.01123 0.01494 Eigenvalues --- 0.01646 0.01786 0.01908 0.02009 0.02079 Eigenvalues --- 0.02112 0.02205 0.02438 0.02575 0.03503 Eigenvalues --- 0.04177 0.04983 0.10301 0.15828 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16023 Eigenvalues --- 0.16234 0.17767 0.22002 0.22423 0.24457 Eigenvalues --- 0.24989 0.25042 0.25343 0.33839 0.34482 Eigenvalues --- 0.34745 0.34821 0.34848 0.35013 0.35478 Eigenvalues --- 0.35724 0.35846 0.35878 0.36743 0.37440 Eigenvalues --- 0.52875 0.54523 0.55700 0.58394 1.06430 Eigenvalues --- 1.13130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.26611462D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74751 -0.71928 -0.00222 -0.02601 Iteration 1 RMS(Cart)= 0.06141882 RMS(Int)= 0.00097057 Iteration 2 RMS(Cart)= 0.00352636 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54495 0.00006 0.00027 -0.00003 0.00024 2.54519 R2 2.75587 -0.00007 -0.00001 -0.00013 -0.00015 2.75572 R3 2.05731 0.00002 -0.00010 -0.00001 -0.00012 2.05719 R4 2.78418 0.00017 -0.00093 0.00086 -0.00008 2.78410 R5 2.05978 -0.00002 0.00042 -0.00014 0.00029 2.06006 R6 2.80979 0.00016 -0.00141 0.00104 -0.00037 2.80942 R7 2.53864 0.00025 0.00076 -0.00006 0.00071 2.53934 R8 2.78366 0.00007 -0.00047 0.00075 0.00029 2.78395 R9 2.53868 -0.00030 0.00057 -0.00053 0.00004 2.53871 R10 2.54506 0.00000 0.00020 -0.00008 0.00012 2.54519 R11 2.06012 0.00001 -0.00010 0.00001 -0.00009 2.06002 R12 2.05716 -0.00003 0.00012 -0.00007 0.00005 2.05721 R13 2.04242 -0.00015 0.00164 -0.00064 0.00100 2.04342 R14 2.03923 -0.00001 0.00056 -0.00022 0.00034 2.03957 R15 2.04025 0.00013 -0.00107 0.00045 -0.00062 2.03964 R16 2.04805 -0.00022 0.00093 -0.00055 0.00039 2.04844 R17 2.65576 0.00021 -0.00137 -0.00052 -0.00188 2.65388 R18 2.65707 0.00061 -0.00189 -0.00047 -0.00236 2.65471 R19 5.04835 0.00009 0.05052 0.03603 0.08655 5.13489 A1 2.10609 0.00008 -0.00036 0.00030 -0.00006 2.10603 A2 2.12992 -0.00007 0.00012 -0.00025 -0.00013 2.12979 A3 2.04717 -0.00001 0.00024 -0.00006 0.00018 2.04736 A4 2.13237 -0.00006 -0.00016 -0.00009 -0.00025 2.13213 A5 2.12106 -0.00006 0.00020 -0.00054 -0.00034 2.12072 A6 2.02975 0.00012 -0.00004 0.00062 0.00058 2.03033 A7 2.04426 -0.00006 0.00064 -0.00030 0.00034 2.04459 A8 2.09691 0.00003 -0.00015 0.00017 0.00001 2.09692 A9 2.14201 0.00003 -0.00048 0.00014 -0.00035 2.14167 A10 2.04463 0.00004 0.00009 -0.00009 -0.00001 2.04462 A11 2.14116 0.00005 0.00033 0.00024 0.00056 2.14172 A12 2.09738 -0.00009 -0.00041 -0.00013 -0.00055 2.09683 A13 2.13265 -0.00004 -0.00020 -0.00012 -0.00032 2.13233 A14 2.02984 0.00008 0.00010 0.00048 0.00058 2.03042 A15 2.12069 -0.00004 0.00009 -0.00035 -0.00026 2.12043 A16 2.10539 0.00004 0.00008 0.00020 0.00028 2.10567 A17 2.04763 0.00001 -0.00008 0.00000 -0.00008 2.04756 A18 2.13016 -0.00004 0.00000 -0.00020 -0.00020 2.12996 A19 2.15764 -0.00006 0.00043 -0.00081 -0.00040 2.15724 A20 2.15499 -0.00002 -0.00041 0.00034 -0.00008 2.15491 A21 1.97055 0.00008 0.00000 0.00048 0.00046 1.97101 A22 2.16052 -0.00012 -0.00095 -0.00046 -0.00141 2.15912 A23 2.16254 -0.00007 0.00174 -0.00058 0.00115 2.16370 A24 1.96012 0.00019 -0.00079 0.00104 0.00025 1.96036 A25 2.40735 0.00022 0.00802 0.00410 0.01212 2.41946 A26 2.20024 -0.00019 0.01248 0.00983 0.02231 2.22255 A27 1.71307 0.00167 0.02109 0.02055 0.04163 1.75470 D1 0.00017 0.00000 -0.00017 0.00105 0.00088 0.00105 D2 -3.13771 0.00002 -0.00150 0.00440 0.00290 -3.13481 D3 3.13982 -0.00001 0.00076 -0.00216 -0.00139 3.13843 D4 0.00194 0.00001 -0.00056 0.00119 0.00062 0.00257 D5 -0.01609 0.00002 -0.00083 -0.00043 -0.00126 -0.01734 D6 3.12257 0.00003 -0.00232 0.00127 -0.00105 3.12153 D7 3.12736 0.00003 -0.00172 0.00264 0.00091 3.12827 D8 -0.01717 0.00004 -0.00321 0.00433 0.00112 -0.01604 D9 0.03245 -0.00004 -0.00058 0.00039 -0.00019 0.03226 D10 -3.10888 0.00001 -0.00330 0.00137 -0.00193 -3.11081 D11 -3.11267 -0.00006 0.00068 -0.00279 -0.00211 -3.11478 D12 0.02918 -0.00001 -0.00203 -0.00181 -0.00384 0.02534 D13 -0.04848 0.00005 0.00217 -0.00234 -0.00016 -0.04864 D14 3.08917 0.00003 -0.00458 0.00481 0.00023 3.08940 D15 3.09284 0.00000 0.00497 -0.00334 0.00162 3.09447 D16 -0.05270 -0.00002 -0.00178 0.00380 0.00202 -0.05068 D17 -3.13866 -0.00023 -0.01308 0.00057 -0.01252 3.13201 D18 0.00520 -0.00003 -0.00464 -0.00216 -0.00680 -0.00160 D19 0.00321 -0.00018 -0.01596 0.00161 -0.01435 -0.01115 D20 -3.13612 0.00003 -0.00751 -0.00112 -0.00864 3.13843 D21 0.03545 -0.00003 -0.00330 0.00307 -0.00023 0.03522 D22 -3.10323 -0.00007 -0.00031 -0.00110 -0.00141 -3.10464 D23 -3.10230 -0.00001 0.00327 -0.00388 -0.00061 -3.10291 D24 0.04221 -0.00005 0.00627 -0.00806 -0.00180 0.04041 D25 3.13992 0.00020 0.00861 -0.00338 0.00523 -3.13803 D26 0.00044 -0.00006 0.01263 -0.00499 0.00763 0.00807 D27 -0.00573 0.00018 0.00166 0.00397 0.00563 -0.00010 D28 3.13797 -0.00008 0.00568 0.00236 0.00804 -3.13718 D29 -0.00293 0.00000 0.00263 -0.00172 0.00092 -0.00201 D30 -3.14144 -0.00002 0.00419 -0.00350 0.00069 -3.14075 D31 3.13560 0.00004 -0.00051 0.00268 0.00216 3.13776 D32 -0.00292 0.00002 0.00104 0.00090 0.00194 -0.00098 D33 -1.91805 0.00020 0.01306 0.06095 0.07402 -1.84404 D34 1.22543 -0.00003 0.01667 0.05951 0.07618 1.30162 D35 -2.30339 0.00015 -0.00103 0.00112 0.00009 -2.30330 D36 0.92039 0.00009 -0.06324 -0.00371 -0.06694 0.85345 Item Value Threshold Converged? Maximum Force 0.001667 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.182301 0.001800 NO RMS Displacement 0.064471 0.001200 NO Predicted change in Energy=-4.489254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895070 -1.193501 0.017991 2 6 0 1.940364 -1.407977 0.943494 3 6 0 0.892973 -0.413645 1.234773 4 6 0 0.901835 0.836458 0.430167 5 6 0 1.993993 1.000624 -0.544800 6 6 0 2.928777 0.051089 -0.741217 7 1 0 -0.805602 0.038187 2.457031 8 1 0 3.669703 -1.928571 -0.193448 9 1 0 1.905878 -2.330535 1.523233 10 6 0 -0.019172 -0.654882 2.191588 11 6 0 -0.034365 1.790975 0.561422 12 1 0 2.008020 1.937434 -1.102066 13 1 0 3.735357 0.175057 -1.461750 14 1 0 -0.045327 2.702691 -0.016164 15 8 0 -3.299356 0.093658 -2.793528 16 16 0 -2.950388 0.205702 -1.437828 17 8 0 -2.911621 1.190982 -0.437220 18 1 0 -0.861160 1.736429 1.260323 19 1 0 -0.038776 -1.558900 2.780859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346855 0.000000 3 C 2.469236 1.473284 0.000000 4 C 2.874649 2.525773 1.486683 0.000000 5 C 2.437798 2.831828 2.525724 1.473201 0.000000 6 C 1.458266 2.438049 2.874894 2.469299 1.346854 7 H 4.600102 3.452899 2.140846 2.767807 4.216041 8 H 1.088619 2.134073 3.470597 3.961739 3.392880 9 H 2.130046 1.090138 2.187156 3.497533 3.921879 10 C 3.675247 2.442268 1.343763 2.484945 3.779068 11 C 4.217108 3.778733 2.484695 1.343429 2.441847 12 H 3.441532 3.921820 3.497388 2.187129 1.090118 13 H 2.183728 3.393110 3.961938 3.470684 2.134176 14 H 4.881333 4.664922 3.486661 2.139896 2.708379 15 O 6.923318 6.608699 5.836111 5.347333 5.822278 16 S 6.184380 5.673985 4.722056 4.327457 5.086876 17 O 6.293698 5.674743 4.454809 3.926894 4.910485 18 H 4.923123 4.223293 2.774969 2.146453 3.457135 19 H 4.046530 2.704752 2.137790 3.485432 4.662973 6 7 8 9 10 6 C 0.000000 7 H 4.916761 0.000000 8 H 2.183593 5.560713 0.000000 9 H 3.441829 3.719536 2.493922 0.000000 10 C 4.217837 1.081331 4.573673 2.638244 0.000000 11 C 3.674817 2.694514 5.303298 4.655799 2.939369 12 H 2.129860 4.918413 4.304971 5.011805 4.655940 13 H 1.088627 5.999657 2.457265 4.305242 5.303977 14 H 4.049937 3.714067 5.939820 5.613404 4.018476 15 O 6.557700 5.812939 7.708282 7.183704 6.014258 16 S 5.922309 4.449505 7.066060 6.227656 4.743974 17 O 5.958357 3.760444 7.287308 6.281143 4.322512 18 H 4.605448 2.078274 6.006197 4.926035 2.700846 19 H 4.878879 1.800992 4.768226 2.441050 1.079292 11 12 13 14 15 11 C 0.000000 12 H 2.638177 0.000000 13 H 4.573316 2.493800 0.000000 14 H 1.079329 2.445616 4.772025 0.000000 15 O 4.979633 5.867606 7.160129 5.010939 0.000000 16 S 3.874698 5.262836 6.685858 4.086008 1.404370 17 O 3.104171 5.020167 6.801770 3.267750 2.628050 18 H 1.083988 3.722027 5.565567 1.796849 5.007715 19 H 4.018405 5.611670 5.937207 5.097503 6.666042 16 17 18 19 16 S 0.000000 17 O 1.404812 0.000000 18 H 3.740056 2.717269 0.000000 19 H 5.421127 5.115772 3.721228 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.164179 0.756802 -0.970895 2 6 0 2.639077 -0.475175 -1.114137 3 6 0 1.614899 -1.002790 -0.195851 4 6 0 1.143657 -0.098805 0.886262 5 6 0 1.786485 1.223029 0.985492 6 6 0 2.732586 1.627475 0.116393 7 1 0 0.400092 -2.697324 0.289969 8 1 0 3.922983 1.143390 -1.649023 9 1 0 2.956138 -1.139695 -1.918055 10 6 0 1.144284 -2.251294 -0.355409 11 6 0 0.172741 -0.443160 1.748551 12 1 0 1.456092 1.861134 1.805259 13 1 0 3.206719 2.604486 0.192258 14 1 0 -0.183823 0.201201 2.537610 15 8 0 -3.742303 1.221172 -0.839725 16 16 0 -2.965256 0.116656 -0.454370 17 8 0 -2.737493 -0.663750 0.691311 18 1 0 -0.338654 -1.398835 1.734753 19 1 0 1.475462 -2.916715 -1.137974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5362937 0.4246625 0.4025766 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 312.9948314265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.008609 -0.006112 0.005798 Ang= 1.38 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) = -0.137915438619E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9996 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 -0.000039855 0.000183632 0.000118493 2 6 0.000102000 -0.000196094 0.000023422 3 6 -0.000531862 -0.000233660 0.000154285 4 6 -0.000201782 0.000346548 -0.000038804 5 6 -0.000009811 -0.000069621 -0.000082767 6 6 0.000004019 -0.000041756 -0.000035159 7 1 0.000203777 -0.000274411 -0.000251890 8 1 0.000019228 -0.000039081 -0.000003109 9 1 0.000023820 0.000074916 -0.000098421 10 6 -0.000040715 0.000167969 0.000171409 11 6 0.000627920 0.000365739 0.001365063 12 1 -0.000006866 -0.000008566 -0.000024022 13 1 -0.000053425 -0.000001309 -0.000006376 14 1 0.000033658 0.000111059 -0.000341010 15 8 -0.000094374 0.000105238 -0.000554959 16 16 0.000219343 -0.000944015 -0.000027276 17 8 -0.000264230 0.000864819 0.000921027 18 1 -0.000067211 -0.000557913 -0.001249100 19 1 0.000076366 0.000146507 -0.000040806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365063 RMS 0.000380633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001395508 RMS 0.000241571 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -6.04D-05 DEPred=-4.49D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.4000D+00 4.8723D-01 Trust test= 1.35D+00 RLast= 1.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00117 0.00228 0.01051 0.01142 0.01493 Eigenvalues --- 0.01642 0.01790 0.01916 0.02009 0.02093 Eigenvalues --- 0.02198 0.02280 0.02450 0.02595 0.03541 Eigenvalues --- 0.04239 0.05002 0.09746 0.15604 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16020 0.16021 Eigenvalues --- 0.16244 0.17101 0.22002 0.22423 0.24455 Eigenvalues --- 0.24985 0.25117 0.26007 0.33786 0.34461 Eigenvalues --- 0.34745 0.34833 0.34852 0.35012 0.35498 Eigenvalues --- 0.35728 0.35847 0.35880 0.36827 0.38144 Eigenvalues --- 0.52877 0.54577 0.55702 0.58846 1.07516 Eigenvalues --- 1.13286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.92851926D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86966 -0.97084 -0.08915 0.19914 -0.00881 Iteration 1 RMS(Cart)= 0.08732778 RMS(Int)= 0.00147555 Iteration 2 RMS(Cart)= 0.00489313 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000642 RMS(Int)= 0.00001221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54519 -0.00005 0.00013 -0.00012 0.00001 2.54520 R2 2.75572 -0.00004 -0.00010 -0.00017 -0.00027 2.75546 R3 2.05719 0.00004 -0.00007 0.00015 0.00008 2.05727 R4 2.78410 0.00011 0.00039 -0.00060 -0.00021 2.78389 R5 2.06006 -0.00012 0.00011 -0.00030 -0.00019 2.05987 R6 2.80942 0.00022 0.00035 -0.00034 0.00000 2.80943 R7 2.53934 -0.00026 0.00017 -0.00022 -0.00005 2.53929 R8 2.78395 0.00001 0.00040 -0.00037 0.00002 2.78397 R9 2.53871 -0.00035 -0.00056 0.00052 -0.00004 2.53867 R10 2.54519 -0.00006 0.00001 -0.00005 -0.00003 2.54515 R11 2.06002 0.00000 -0.00006 -0.00002 -0.00008 2.05994 R12 2.05721 -0.00004 -0.00002 0.00001 -0.00001 2.05719 R13 2.04342 -0.00039 0.00019 -0.00033 -0.00014 2.04328 R14 2.03957 -0.00015 0.00006 -0.00026 -0.00020 2.03936 R15 2.03964 0.00028 -0.00020 0.00051 0.00031 2.03994 R16 2.04844 -0.00040 -0.00005 -0.00048 -0.00054 2.04790 R17 2.65388 0.00055 -0.00119 0.00008 -0.00111 2.65277 R18 2.65471 0.00100 -0.00142 0.00032 -0.00110 2.65361 R19 5.13489 -0.00011 0.06010 0.01475 0.07485 5.20975 A1 2.10603 0.00009 0.00012 0.00011 0.00022 2.10626 A2 2.12979 -0.00006 -0.00020 -0.00007 -0.00028 2.12951 A3 2.04736 -0.00003 0.00008 -0.00002 0.00006 2.04741 A4 2.13213 -0.00002 -0.00020 0.00005 -0.00015 2.13198 A5 2.12072 -0.00003 -0.00045 0.00019 -0.00026 2.12046 A6 2.03033 0.00005 0.00064 -0.00023 0.00041 2.03074 A7 2.04459 -0.00009 0.00006 0.00006 0.00013 2.04472 A8 2.09692 0.00003 0.00002 -0.00002 0.00001 2.09693 A9 2.14167 0.00007 -0.00012 -0.00004 -0.00014 2.14153 A10 2.04462 0.00003 0.00003 0.00012 0.00015 2.04477 A11 2.14172 -0.00004 0.00045 -0.00036 0.00009 2.14182 A12 2.09683 0.00001 -0.00048 0.00024 -0.00024 2.09659 A13 2.13233 0.00000 -0.00023 0.00012 -0.00012 2.13222 A14 2.03042 0.00001 0.00053 -0.00033 0.00021 2.03063 A15 2.12043 -0.00001 -0.00030 0.00020 -0.00009 2.12033 A16 2.10567 0.00000 0.00028 -0.00024 0.00004 2.10571 A17 2.04756 0.00002 -0.00004 0.00015 0.00011 2.04766 A18 2.12996 -0.00002 -0.00024 0.00009 -0.00015 2.12981 A19 2.15724 -0.00007 -0.00061 -0.00004 -0.00065 2.15659 A20 2.15491 0.00000 0.00009 -0.00019 -0.00010 2.15480 A21 1.97101 0.00007 0.00050 0.00025 0.00075 1.97176 A22 2.15912 -0.00001 -0.00107 -0.00038 -0.00139 2.15773 A23 2.16370 -0.00030 0.00025 -0.00108 -0.00076 2.16294 A24 1.96036 0.00031 0.00065 0.00145 0.00216 1.96252 A25 2.41946 -0.00036 0.00808 0.00040 0.00849 2.42795 A26 2.22255 -0.00044 0.01559 0.00350 0.01908 2.24164 A27 1.75470 0.00140 0.03024 0.01483 0.04506 1.79977 D1 0.00105 -0.00003 0.00092 -0.00273 -0.00182 -0.00076 D2 -3.13481 -0.00005 0.00218 -0.00427 -0.00209 -3.13690 D3 3.13843 0.00002 -0.00044 0.00117 0.00073 3.13916 D4 0.00257 0.00000 0.00083 -0.00037 0.00046 0.00302 D5 -0.01734 0.00006 0.00009 0.00349 0.00358 -0.01377 D6 3.12153 0.00005 0.00024 0.00235 0.00259 3.12412 D7 3.12827 0.00001 0.00139 -0.00023 0.00115 3.12942 D8 -0.01604 0.00000 0.00154 -0.00137 0.00017 -0.01588 D9 0.03226 -0.00005 -0.00204 -0.00142 -0.00346 0.02880 D10 -3.11081 0.00001 -0.00012 -0.00322 -0.00333 -3.11414 D11 -3.11478 -0.00003 -0.00324 0.00004 -0.00320 -3.11798 D12 0.02534 0.00003 -0.00132 -0.00175 -0.00308 0.02226 D13 -0.04864 0.00009 0.00213 0.00473 0.00685 -0.04179 D14 3.08940 0.00005 0.00177 0.00364 0.00541 3.09481 D15 3.09447 0.00003 0.00015 0.00657 0.00673 3.10119 D16 -0.05068 -0.00001 -0.00020 0.00548 0.00528 -0.04540 D17 3.13201 0.00011 -0.00848 0.00532 -0.00316 3.12884 D18 -0.00160 0.00004 -0.00490 0.00287 -0.00204 -0.00364 D19 -0.01115 0.00017 -0.00645 0.00342 -0.00303 -0.01418 D20 3.13843 0.00010 -0.00287 0.00097 -0.00190 3.13653 D21 0.03522 -0.00006 -0.00127 -0.00420 -0.00546 0.02976 D22 -3.10464 -0.00006 -0.00269 -0.00195 -0.00464 -3.10927 D23 -3.10291 -0.00002 -0.00093 -0.00313 -0.00406 -3.10697 D24 0.04041 -0.00002 -0.00235 -0.00088 -0.00323 0.03718 D25 -3.13803 0.00014 0.00729 -0.00229 0.00500 -3.13303 D26 0.00807 -0.00018 0.00015 0.00066 0.00081 0.00888 D27 -0.00010 0.00010 0.00693 -0.00342 0.00352 0.00342 D28 -3.13718 -0.00023 -0.00022 -0.00046 -0.00068 -3.13786 D29 -0.00201 -0.00001 0.00012 0.00014 0.00026 -0.00175 D30 -3.14075 0.00000 -0.00004 0.00133 0.00129 -3.13946 D31 3.13776 -0.00002 0.00162 -0.00223 -0.00061 3.13715 D32 -0.00098 -0.00001 0.00146 -0.00103 0.00042 -0.00055 D33 -1.84404 0.00024 0.06751 0.04218 0.10970 -1.73434 D34 1.30162 -0.00005 0.06109 0.04484 0.10593 1.40754 D35 -2.30330 0.00014 0.00066 0.00183 0.00249 -2.30082 D36 0.85345 0.00004 -0.02952 -0.02026 -0.04978 0.80367 Item Value Threshold Converged? Maximum Force 0.001396 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.327583 0.001800 NO RMS Displacement 0.091444 0.001200 NO Predicted change in Energy=-2.589623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871645 -1.198553 0.000197 2 6 0 1.891501 -1.410991 0.899207 3 6 0 0.867436 -0.394821 1.197399 4 6 0 0.932413 0.878620 0.432967 5 6 0 2.046837 1.036141 -0.517614 6 6 0 2.956503 0.064488 -0.723441 7 1 0 -0.843639 0.072192 2.395481 8 1 0 3.628592 -1.950310 -0.216768 9 1 0 1.818039 -2.348334 1.450723 10 6 0 -0.073981 -0.637456 2.125024 11 6 0 0.025403 1.859085 0.577061 12 1 0 2.099550 1.987021 -1.048003 13 1 0 3.780271 0.184040 -1.425015 14 1 0 0.054026 2.785921 0.024378 15 8 0 -3.342167 -0.079692 -2.698640 16 16 0 -2.945136 0.084521 -1.362223 17 8 0 -2.910475 1.088212 -0.380766 18 1 0 -0.815239 1.809929 1.259204 19 1 0 -0.135375 -1.558739 2.683689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346859 0.000000 3 C 2.469035 1.473171 0.000000 4 C 2.874466 2.525777 1.486685 0.000000 5 C 2.437682 2.831955 2.525849 1.473213 0.000000 6 C 1.458124 2.438084 2.874855 2.469216 1.346836 7 H 4.599512 3.452486 2.140392 2.766975 4.215468 8 H 1.088660 2.133951 3.470360 3.961613 3.392838 9 H 2.129814 1.090036 2.187243 3.497627 3.921910 10 C 3.675110 2.442152 1.343735 2.484829 3.779198 11 C 4.216992 3.778823 2.484740 1.343408 2.441669 12 H 3.441328 3.921913 3.497587 2.187243 1.090075 13 H 2.183665 3.393167 3.961911 3.470566 2.134067 14 H 4.880122 4.664302 3.486364 2.139230 2.706803 15 O 6.866369 6.489079 5.744491 5.384919 5.919740 16 S 6.110434 5.544699 4.617048 4.346112 5.151576 17 O 6.229554 5.562673 4.354607 3.933686 4.959474 18 H 4.922314 4.222602 2.774191 2.145762 3.456488 19 H 4.046361 2.704521 2.137614 3.485204 4.663025 6 7 8 9 10 6 C 0.000000 7 H 4.916178 0.000000 8 H 2.183537 5.560145 0.000000 9 H 3.441628 3.719684 2.493401 0.000000 10 C 4.217856 1.081259 4.573469 2.638470 0.000000 11 C 3.674674 2.693487 5.303266 4.656094 2.939181 12 H 2.129752 4.917979 4.304823 5.011805 4.656203 13 H 1.088619 5.999103 2.457299 4.305013 5.304044 14 H 4.048432 3.713792 5.938649 5.613090 4.018533 15 O 6.602684 5.675894 7.632194 6.999405 5.853193 16 S 5.936142 4.305436 6.976138 6.043119 4.574459 17 O 5.965473 3.607166 7.212414 6.125606 4.159641 18 H 4.604724 2.076453 6.005458 4.925646 2.699778 19 H 4.878843 1.801288 4.767958 2.441207 1.079184 11 12 13 14 15 11 C 0.000000 12 H 2.638047 0.000000 13 H 4.573086 2.493532 0.000000 14 H 1.079491 2.443852 4.770264 0.000000 15 O 5.082283 6.050470 7.240220 5.211592 0.000000 16 S 3.966610 5.400657 6.726436 4.267926 1.403784 17 O 3.182932 5.133558 6.831842 3.440149 2.631140 18 H 1.083704 3.721635 5.564823 1.798048 5.061675 19 H 4.018116 5.611848 5.937256 5.097438 6.437434 16 17 18 19 16 S 0.000000 17 O 1.404227 0.000000 18 H 3.792805 2.756880 0.000000 19 H 5.192732 4.909014 3.720120 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.116929 0.694168 -1.051513 2 6 0 2.517678 -0.504663 -1.184672 3 6 0 1.529322 -0.999596 -0.210800 4 6 0 1.183396 -0.100409 0.921467 5 6 0 1.898485 1.185098 1.001942 6 6 0 2.804222 1.560802 0.078658 7 1 0 0.258414 -2.637929 0.320176 8 1 0 3.848685 1.056709 -1.771429 9 1 0 2.744640 -1.164878 -2.021799 10 6 0 0.979432 -2.215783 -0.366153 11 6 0 0.258932 -0.416587 1.843498 12 1 0 1.657287 1.820325 1.854335 13 1 0 3.332775 2.510428 0.141385 14 1 0 -0.009135 0.228061 2.666827 15 8 0 -3.725160 1.233309 -0.846195 16 16 0 -2.937707 0.145725 -0.436701 17 8 0 -2.709502 -0.625971 0.714066 18 1 0 -0.300484 -1.344739 1.845610 19 1 0 1.218048 -2.876455 -1.185429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5203821 0.4270353 0.4111237 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 313.2480512114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.003575 -0.008011 0.009414 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138436597242E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9996 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 -0.000122739 -0.000004432 -0.000016678 2 6 0.000115407 -0.000211238 -0.000069716 3 6 -0.000460876 -0.000139416 0.000216363 4 6 -0.000201823 0.000272580 -0.000139059 5 6 0.000040695 -0.000065785 -0.000002449 6 6 0.000117561 0.000063018 0.000018594 7 1 0.000011943 -0.000265722 -0.000287152 8 1 0.000060957 -0.000004338 0.000034015 9 1 0.000026201 0.000066736 -0.000029386 10 6 0.000076817 0.000146926 0.000202952 11 6 0.000448613 0.000349399 0.001000928 12 1 -0.000037394 0.000007848 -0.000049418 13 1 -0.000062817 -0.000022441 -0.000040279 14 1 0.000079375 0.000110963 -0.000154449 15 8 -0.000212731 0.000224239 -0.000674912 16 16 0.000497767 -0.001166273 0.000199425 17 8 -0.000291590 0.001035804 0.000896824 18 1 -0.000155811 -0.000539431 -0.001132751 19 1 0.000070444 0.000141563 0.000027148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166273 RMS 0.000372541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001190800 RMS 0.000242237 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -5.21D-05 DEPred=-2.59D-05 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.4000D+00 5.5469D-01 Trust test= 2.01D+00 RLast= 1.85D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00052 0.00209 0.01014 0.01402 0.01487 Eigenvalues --- 0.01642 0.01801 0.01925 0.02010 0.02105 Eigenvalues --- 0.02205 0.02380 0.02490 0.02852 0.03182 Eigenvalues --- 0.04330 0.04986 0.09050 0.14791 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16014 0.16040 Eigenvalues --- 0.16207 0.16424 0.21994 0.22431 0.24455 Eigenvalues --- 0.24990 0.25119 0.27086 0.33773 0.34477 Eigenvalues --- 0.34749 0.34825 0.34847 0.35012 0.35505 Eigenvalues --- 0.35737 0.35849 0.35880 0.36518 0.37223 Eigenvalues --- 0.52880 0.54553 0.55740 0.57764 1.05424 Eigenvalues --- 1.13354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.12605532D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84029 -0.04559 -1.12151 0.18739 0.13943 Iteration 1 RMS(Cart)= 0.16103772 RMS(Int)= 0.00572348 Iteration 2 RMS(Cart)= 0.02733647 RMS(Int)= 0.00009282 Iteration 3 RMS(Cart)= 0.00018231 RMS(Int)= 0.00001094 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54520 -0.00001 0.00005 0.00010 0.00015 2.54535 R2 2.75546 0.00004 -0.00032 0.00002 -0.00028 2.75517 R3 2.05727 0.00004 0.00003 0.00020 0.00023 2.05750 R4 2.78389 0.00019 0.00040 -0.00037 0.00003 2.78392 R5 2.05987 -0.00007 -0.00017 -0.00013 -0.00031 2.05956 R6 2.80943 0.00024 0.00066 -0.00033 0.00033 2.80976 R7 2.53929 -0.00016 -0.00006 0.00018 0.00013 2.53942 R8 2.78397 0.00004 0.00052 -0.00047 0.00004 2.78401 R9 2.53867 -0.00022 -0.00061 0.00060 -0.00002 2.53865 R10 2.54515 0.00000 -0.00007 0.00013 0.00006 2.54521 R11 2.05994 0.00003 -0.00009 0.00006 -0.00004 2.05991 R12 2.05719 -0.00002 -0.00006 0.00002 -0.00004 2.05715 R13 2.04328 -0.00025 -0.00035 0.00015 -0.00020 2.04309 R14 2.03936 -0.00011 -0.00026 -0.00011 -0.00037 2.03899 R15 2.03994 0.00018 0.00036 0.00015 0.00051 2.04045 R16 2.04790 -0.00030 -0.00074 -0.00015 -0.00090 2.04701 R17 2.65277 0.00068 -0.00167 0.00036 -0.00131 2.65146 R18 2.65361 0.00100 -0.00176 0.00070 -0.00105 2.65255 R19 5.20975 -0.00027 0.10442 0.01280 0.11722 5.32697 A1 2.10626 0.00006 0.00038 0.00005 0.00043 2.10668 A2 2.12951 -0.00003 -0.00043 -0.00005 -0.00048 2.12903 A3 2.04741 -0.00003 0.00005 0.00000 0.00006 2.04747 A4 2.13198 0.00000 -0.00025 0.00003 -0.00024 2.13174 A5 2.12046 -0.00001 -0.00066 0.00021 -0.00044 2.12003 A6 2.03074 0.00001 0.00090 -0.00024 0.00067 2.03141 A7 2.04472 -0.00010 -0.00001 0.00010 0.00006 2.04479 A8 2.09693 0.00004 0.00008 -0.00001 0.00009 2.09702 A9 2.14153 0.00006 -0.00010 -0.00008 -0.00015 2.14137 A10 2.04477 0.00002 0.00011 0.00021 0.00029 2.04506 A11 2.14182 -0.00007 0.00038 -0.00037 0.00003 2.14184 A12 2.09659 0.00006 -0.00050 0.00016 -0.00032 2.09627 A13 2.13222 0.00003 -0.00025 0.00018 -0.00008 2.13213 A14 2.03063 -0.00002 0.00062 -0.00040 0.00022 2.03086 A15 2.12033 0.00000 -0.00037 0.00022 -0.00014 2.12019 A16 2.10571 -0.00001 0.00025 -0.00027 -0.00003 2.10568 A17 2.04766 0.00001 0.00007 0.00017 0.00025 2.04791 A18 2.12981 -0.00001 -0.00033 0.00010 -0.00022 2.12959 A19 2.15659 -0.00003 -0.00120 0.00020 -0.00099 2.15560 A20 2.15480 0.00002 0.00011 -0.00030 -0.00018 2.15463 A21 1.97176 0.00001 0.00105 0.00010 0.00116 1.97292 A22 2.15773 0.00005 -0.00182 -0.00081 -0.00260 2.15513 A23 2.16294 -0.00031 -0.00088 -0.00095 -0.00179 2.16114 A24 1.96252 0.00026 0.00259 0.00176 0.00438 1.96690 A25 2.42795 -0.00079 0.01238 -0.00120 0.01119 2.43914 A26 2.24164 -0.00062 0.02701 0.00230 0.02932 2.27095 A27 1.79977 0.00119 0.05978 0.02088 0.08066 1.88043 D1 -0.00076 0.00001 -0.00064 -0.00069 -0.00133 -0.00209 D2 -3.13690 0.00000 0.00084 -0.00266 -0.00183 -3.13872 D3 3.13916 -0.00001 -0.00021 0.00025 0.00004 3.13920 D4 0.00302 -0.00001 0.00127 -0.00173 -0.00046 0.00256 D5 -0.01377 0.00002 0.00309 0.00293 0.00602 -0.00775 D6 3.12412 0.00004 0.00292 0.00300 0.00591 3.13003 D7 3.12942 0.00003 0.00267 0.00204 0.00471 3.13414 D8 -0.01588 0.00005 0.00250 0.00211 0.00461 -0.01127 D9 0.02880 -0.00005 -0.00414 -0.00526 -0.00941 0.01940 D10 -3.11414 -0.00001 -0.00210 -0.00687 -0.00897 -3.12311 D11 -3.11798 -0.00004 -0.00556 -0.00338 -0.00894 -3.12692 D12 0.02226 -0.00001 -0.00351 -0.00499 -0.00850 0.01376 D13 -0.04179 0.00006 0.00643 0.00880 0.01523 -0.02656 D14 3.09481 0.00008 0.00737 0.00824 0.01561 3.11042 D15 3.10119 0.00002 0.00432 0.01045 0.01477 3.11597 D16 -0.04540 0.00005 0.00527 0.00989 0.01516 -0.03024 D17 3.12884 0.00023 -0.00633 0.00459 -0.00174 3.12710 D18 -0.00364 0.00008 -0.00472 0.00404 -0.00068 -0.00431 D19 -0.01418 0.00027 -0.00416 0.00289 -0.00128 -0.01545 D20 3.13653 0.00012 -0.00255 0.00234 -0.00021 3.13632 D21 0.02976 -0.00003 -0.00436 -0.00705 -0.01141 0.01835 D22 -3.10927 -0.00004 -0.00588 -0.00515 -0.01103 -3.12031 D23 -3.10697 -0.00005 -0.00528 -0.00651 -0.01179 -3.11876 D24 0.03718 -0.00007 -0.00680 -0.00461 -0.01141 0.02577 D25 -3.13303 0.00002 0.00736 -0.00233 0.00503 -3.12800 D26 0.00888 -0.00015 -0.00206 0.00198 -0.00008 0.00880 D27 0.00342 0.00004 0.00834 -0.00290 0.00543 0.00885 D28 -3.13786 -0.00013 -0.00109 0.00141 0.00032 -3.13754 D29 -0.00175 -0.00001 -0.00042 0.00117 0.00075 -0.00100 D30 -3.13946 -0.00003 -0.00024 0.00110 0.00086 -3.13860 D31 3.13715 0.00001 0.00118 -0.00084 0.00035 3.13750 D32 -0.00055 -0.00001 0.00136 -0.00091 0.00046 -0.00010 D33 -1.73434 0.00018 0.14822 0.06732 0.21555 -1.51879 D34 1.40754 0.00003 0.13975 0.07120 0.21093 1.61848 D35 -2.30082 0.00012 0.00285 0.00353 0.00638 -2.29443 D36 0.80367 -0.00003 -0.05510 -0.03444 -0.08954 0.71413 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.662038 0.001800 NO RMS Displacement 0.185800 0.001200 NO Predicted change in Energy=-5.361996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820879 -1.204035 -0.037997 2 6 0 1.789509 -1.409175 0.803692 3 6 0 0.808202 -0.354657 1.112412 4 6 0 0.984176 0.956122 0.432970 5 6 0 2.144229 1.098671 -0.463898 6 6 0 3.006339 0.088228 -0.687112 7 1 0 -0.935112 0.140620 2.250086 8 1 0 3.545943 -1.984576 -0.262675 9 1 0 1.640542 -2.369197 1.297648 10 6 0 -0.193638 -0.596473 1.974760 11 6 0 0.135514 1.983129 0.605450 12 1 0 2.272034 2.071380 -0.939004 13 1 0 3.864337 0.197025 -1.348211 14 1 0 0.244660 2.935821 0.109116 15 8 0 -3.373108 -0.430027 -2.470112 16 16 0 -2.902713 -0.153024 -1.177572 17 8 0 -2.877102 0.899756 -0.249517 18 1 0 -0.732845 1.945732 1.251931 19 1 0 -0.335643 -1.544049 2.470894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346940 0.000000 3 C 2.468958 1.473187 0.000000 4 C 2.874295 2.525990 1.486859 0.000000 5 C 2.437561 2.832296 2.526239 1.473233 0.000000 6 C 1.457974 2.438316 2.875107 2.469205 1.346868 7 H 4.599010 3.452171 2.139800 2.765975 4.214963 8 H 1.088780 2.133843 3.470263 3.961601 3.392891 9 H 2.129494 1.089874 2.187572 3.498032 3.922098 10 C 3.675274 2.442286 1.343802 2.484937 3.779708 11 C 4.217016 3.779249 2.484907 1.343398 2.441456 12 H 3.441131 3.922254 3.498109 2.187393 1.090055 13 H 2.183673 3.393445 3.962193 3.470470 2.133951 14 H 4.878213 4.663474 3.485890 2.137983 2.704040 15 O 6.699235 6.191054 5.506680 5.416200 6.066534 16 S 5.929820 5.245977 4.365270 4.351087 5.248591 17 O 6.077636 5.312031 4.124302 3.921534 5.029840 18 H 4.920763 4.221208 2.772379 2.144338 3.455306 19 H 4.046452 2.704445 2.137406 3.485098 4.663340 6 7 8 9 10 6 C 0.000000 7 H 4.915782 0.000000 8 H 2.183537 5.559702 0.000000 9 H 3.441455 3.720257 2.492608 0.000000 10 C 4.218321 1.081154 4.573556 2.639175 0.000000 11 C 3.674643 2.691822 5.303522 4.656929 2.938996 12 H 2.129682 4.917714 4.304770 5.011996 4.656930 13 H 1.088599 5.998802 2.457467 4.304802 5.304614 14 H 4.045941 3.713322 5.936919 5.612870 4.018686 15 O 6.644173 5.343195 7.427158 6.564532 5.467506 16 S 5.934278 3.963145 6.765855 5.628437 4.180064 17 O 5.955245 3.255092 7.040955 5.786957 3.793031 18 H 4.603446 2.072595 6.004114 4.924801 2.697412 19 H 4.879157 1.801730 4.767932 2.441860 1.078988 11 12 13 14 15 11 C 0.000000 12 H 2.637772 0.000000 13 H 4.572863 2.493208 0.000000 14 H 1.079760 2.440504 4.767271 0.000000 15 O 5.252888 6.361522 7.350678 5.574011 0.000000 16 S 4.119847 5.637632 6.778246 4.593745 1.403090 17 O 3.313687 5.325570 6.866437 3.744272 2.635410 18 H 1.083229 3.720925 5.563524 1.800505 5.144787 19 H 4.017817 5.612370 5.937737 5.097448 5.905995 16 17 18 19 16 S 0.000000 17 O 1.403669 0.000000 18 H 3.874996 2.818909 0.000000 19 H 4.672912 4.453294 3.717823 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998674 1.096225 -0.766007 2 6 0 2.248217 0.180313 -1.408010 3 6 0 1.338349 -0.729534 -0.690657 4 6 0 1.257316 -0.582568 0.786700 5 6 0 2.119360 0.436828 1.409701 6 6 0 2.935957 1.225405 0.684878 7 1 0 -0.049360 -2.345155 -0.897491 8 1 0 3.671960 1.765955 -1.298539 9 1 0 2.287269 0.071236 -2.491709 10 6 0 0.623706 -1.642936 -1.369470 11 6 0 0.438947 -1.328989 1.546863 12 1 0 2.064514 0.519236 2.495253 13 1 0 3.573990 1.976079 1.147968 14 1 0 0.361351 -1.224338 2.618735 15 8 0 -3.654549 1.518129 -0.105420 16 16 0 -2.862687 0.367715 -0.240187 17 8 0 -2.635799 -0.858314 0.404532 18 1 0 -0.216535 -2.096352 1.153314 19 1 0 0.669433 -1.757085 -2.441428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5142303 0.4372489 0.4318932 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 314.4607347654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.967581 -0.251093 -0.022556 0.015159 Ang= -29.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139143431581E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9996 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 -0.000185480 -0.000167054 -0.000040426 2 6 0.000120097 -0.000109451 -0.000236554 3 6 -0.000337752 -0.000050727 0.000310819 4 6 -0.000125307 0.000095512 -0.000128666 5 6 0.000081034 -0.000166481 0.000026355 6 6 0.000132277 0.000160609 0.000056938 7 1 -0.000316234 -0.000128110 -0.000342109 8 1 0.000061009 0.000032666 0.000042210 9 1 0.000011834 0.000059440 0.000053656 10 6 0.000420861 -0.000002695 0.000105827 11 6 0.000312751 0.000290284 0.000452052 12 1 -0.000048934 0.000034105 -0.000052943 13 1 -0.000049420 -0.000036490 -0.000053598 14 1 0.000046761 0.000096312 0.000139390 15 8 -0.000391912 0.000346918 -0.000757739 16 16 0.000895526 -0.001291500 0.000490188 17 8 -0.000372523 0.001156088 0.000758342 18 1 -0.000304441 -0.000450715 -0.000936161 19 1 0.000049853 0.000131288 0.000112419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291500 RMS 0.000378386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365950 RMS 0.000266333 Search for a local minimum. Step number 10 out of a maximum of 92 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 8 9 10 DE= -7.07D-05 DEPred=-5.36D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 2.4000D+00 1.0488D+00 Trust test= 1.32D+00 RLast= 3.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00033 0.00219 0.00998 0.01477 0.01486 Eigenvalues --- 0.01649 0.01815 0.01924 0.02009 0.02103 Eigenvalues --- 0.02202 0.02389 0.02496 0.02979 0.03278 Eigenvalues --- 0.04417 0.04999 0.08745 0.14476 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16013 0.16039 Eigenvalues --- 0.16312 0.16370 0.21994 0.22437 0.24462 Eigenvalues --- 0.24997 0.25119 0.28351 0.33759 0.34472 Eigenvalues --- 0.34753 0.34821 0.34847 0.35011 0.35515 Eigenvalues --- 0.35759 0.35856 0.35886 0.36554 0.37146 Eigenvalues --- 0.52885 0.54548 0.55835 0.57660 1.04728 Eigenvalues --- 1.13408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.26012812D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13373 0.42007 -0.10051 -0.71595 0.26266 Iteration 1 RMS(Cart)= 0.15220169 RMS(Int)= 0.00389949 Iteration 2 RMS(Cart)= 0.01333635 RMS(Int)= 0.00002745 Iteration 3 RMS(Cart)= 0.00006027 RMS(Int)= 0.00001246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54535 -0.00007 0.00003 -0.00001 0.00003 2.54538 R2 2.75517 0.00008 -0.00024 0.00001 -0.00022 2.75496 R3 2.05750 0.00001 0.00005 0.00012 0.00016 2.05766 R4 2.78392 0.00015 0.00019 -0.00023 -0.00004 2.78388 R5 2.05956 -0.00003 -0.00016 -0.00008 -0.00024 2.05932 R6 2.80976 0.00015 0.00039 -0.00018 0.00019 2.80995 R7 2.53942 -0.00019 0.00004 -0.00005 -0.00001 2.53941 R8 2.78401 0.00006 0.00033 -0.00031 0.00001 2.78401 R9 2.53865 0.00001 -0.00022 0.00035 0.00014 2.53879 R10 2.54521 -0.00001 -0.00004 0.00003 0.00000 2.54521 R11 2.05991 0.00005 -0.00006 0.00007 0.00001 2.05992 R12 2.05715 -0.00001 -0.00003 0.00000 -0.00003 2.05712 R13 2.04309 0.00004 -0.00020 0.00053 0.00033 2.04342 R14 2.03899 -0.00007 -0.00021 -0.00012 -0.00032 2.03867 R15 2.04045 0.00003 0.00032 -0.00006 0.00026 2.04071 R16 2.04701 -0.00012 -0.00060 -0.00004 -0.00064 2.04637 R17 2.65146 0.00076 -0.00125 0.00030 -0.00095 2.65051 R18 2.65255 0.00088 -0.00130 0.00058 -0.00072 2.65183 R19 5.32697 -0.00044 0.08070 0.01769 0.09839 5.42536 A1 2.10668 0.00000 0.00027 0.00001 0.00026 2.10695 A2 2.12903 0.00003 -0.00030 0.00001 -0.00028 2.12874 A3 2.04747 -0.00002 0.00003 -0.00002 0.00002 2.04749 A4 2.13174 0.00005 -0.00015 0.00007 -0.00011 2.13163 A5 2.12003 0.00001 -0.00042 0.00012 -0.00028 2.11975 A6 2.03141 -0.00006 0.00056 -0.00019 0.00039 2.03180 A7 2.04479 -0.00006 0.00000 0.00010 0.00005 2.04483 A8 2.09702 0.00003 0.00008 -0.00002 0.00010 2.09712 A9 2.14137 0.00003 -0.00008 -0.00009 -0.00014 2.14123 A10 2.04506 -0.00004 0.00007 0.00008 0.00011 2.04517 A11 2.14184 -0.00007 0.00018 -0.00015 0.00006 2.14191 A12 2.09627 0.00011 -0.00026 0.00006 -0.00017 2.09611 A13 2.13213 0.00006 -0.00014 0.00020 0.00002 2.13215 A14 2.03086 -0.00006 0.00036 -0.00028 0.00009 2.03095 A15 2.12019 0.00000 -0.00021 0.00008 -0.00012 2.12008 A16 2.10568 -0.00002 0.00012 -0.00018 -0.00007 2.10561 A17 2.04791 0.00000 0.00007 0.00010 0.00017 2.04809 A18 2.12959 0.00002 -0.00019 0.00008 -0.00011 2.12948 A19 2.15560 -0.00001 -0.00085 -0.00009 -0.00093 2.15466 A20 2.15463 0.00007 0.00007 -0.00001 0.00006 2.15469 A21 1.97292 -0.00005 0.00075 0.00011 0.00087 1.97380 A22 2.15513 0.00018 -0.00132 -0.00049 -0.00181 2.15332 A23 2.16114 -0.00024 -0.00086 -0.00072 -0.00158 2.15956 A24 1.96690 0.00006 0.00217 0.00122 0.00339 1.97029 A25 2.43914 -0.00137 0.00916 -0.00156 0.00760 2.44674 A26 2.27095 -0.00076 0.02084 0.00369 0.02453 2.29548 A27 1.88043 0.00101 0.04792 0.02609 0.07402 1.95445 D1 -0.00209 0.00003 -0.00066 -0.00006 -0.00072 -0.00281 D2 -3.13872 0.00003 0.00047 -0.00248 -0.00201 -3.14073 D3 3.13920 -0.00001 -0.00045 0.00121 0.00076 3.13996 D4 0.00256 -0.00002 0.00068 -0.00121 -0.00053 0.00204 D5 -0.00775 0.00000 0.00241 0.00422 0.00663 -0.00112 D6 3.13003 0.00002 0.00247 0.00354 0.00601 3.13604 D7 3.13414 0.00004 0.00221 0.00301 0.00522 3.13935 D8 -0.01127 0.00006 0.00227 0.00233 0.00460 -0.00667 D9 0.01940 -0.00005 -0.00300 -0.00873 -0.01173 0.00767 D10 -3.12311 -0.00007 -0.00271 -0.00942 -0.01213 -3.13523 D11 -3.12692 -0.00005 -0.00408 -0.00642 -0.01050 -3.13742 D12 0.01376 -0.00006 -0.00379 -0.00711 -0.01090 0.00286 D13 -0.02656 0.00005 0.00486 0.01316 0.01802 -0.00854 D14 3.11042 0.00014 0.00670 0.01309 0.01979 3.13021 D15 3.11597 0.00006 0.00457 0.01386 0.01843 3.13440 D16 -0.03024 0.00015 0.00641 0.01379 0.02020 -0.01004 D17 3.12710 0.00042 -0.00269 0.00576 0.00307 3.13017 D18 -0.00431 0.00014 -0.00233 0.00475 0.00243 -0.00189 D19 -0.01545 0.00040 -0.00239 0.00503 0.00265 -0.01280 D20 3.13632 0.00012 -0.00203 0.00403 0.00200 3.13832 D21 0.01835 -0.00002 -0.00339 -0.00977 -0.01317 0.00518 D22 -3.12031 -0.00002 -0.00441 -0.00739 -0.01180 -3.13211 D23 -3.11876 -0.00011 -0.00519 -0.00970 -0.01489 -3.13365 D24 0.02577 -0.00011 -0.00621 -0.00732 -0.01352 0.01225 D25 -3.12800 -0.00014 0.00293 -0.00106 0.00187 -3.12614 D26 0.00880 -0.00007 -0.00037 0.00156 0.00120 0.01000 D27 0.00885 -0.00005 0.00483 -0.00113 0.00369 0.01254 D28 -3.13754 0.00003 0.00153 0.00149 0.00302 -3.13452 D29 -0.00100 -0.00001 -0.00025 0.00102 0.00077 -0.00023 D30 -3.13860 -0.00003 -0.00032 0.00173 0.00142 -3.13719 D31 3.13750 0.00000 0.00082 -0.00148 -0.00066 3.13684 D32 -0.00010 -0.00002 0.00076 -0.00077 -0.00002 -0.00011 D33 -1.51879 0.00003 0.11691 0.06902 0.18594 -1.33285 D34 1.61848 0.00010 0.11394 0.07139 0.18532 1.80379 D35 -2.29443 0.00010 0.00242 0.00426 0.00668 -2.28775 D36 0.71413 -0.00015 -0.05347 -0.05564 -0.10911 0.60502 Item Value Threshold Converged? Maximum Force 0.001366 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.521028 0.001800 NO RMS Displacement 0.163070 0.001200 NO Predicted change in Energy=-3.803997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790136 -1.202601 -0.060893 2 6 0 1.711090 -1.399386 0.720915 3 6 0 0.757673 -0.318857 1.026967 4 6 0 1.026665 1.014230 0.425654 5 6 0 2.229374 1.142785 -0.415413 6 6 0 3.057615 0.105885 -0.645422 7 1 0 -1.028510 0.197430 2.085320 8 1 0 3.493957 -2.002867 -0.284146 9 1 0 1.500120 -2.372125 1.164555 10 6 0 -0.302105 -0.557636 1.817947 11 6 0 0.224069 2.073930 0.620046 12 1 0 2.418736 2.127879 -0.841986 13 1 0 3.947858 0.204694 -1.264063 14 1 0 0.401728 3.042841 0.177520 15 8 0 -3.419944 -0.705744 -2.238750 16 16 0 -2.874803 -0.345021 -0.997801 17 8 0 -2.847001 0.738652 -0.106682 18 1 0 -0.669695 2.047359 1.230896 19 1 0 -0.510762 -1.520178 2.258195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.468876 1.473165 0.000000 4 C 2.874178 2.526095 1.486962 0.000000 5 C 2.437411 2.832400 2.526413 1.473237 0.000000 6 C 1.457859 2.438411 2.875243 2.469221 1.346867 7 H 4.598736 3.452076 2.139419 2.765032 4.214400 8 H 1.088867 2.133765 3.470181 3.961593 3.392865 9 H 2.129238 1.089746 2.187708 3.498219 3.922079 10 C 3.675319 2.442330 1.343798 2.484929 3.779909 11 C 4.217112 3.779594 2.485105 1.343471 2.441404 12 H 3.440950 3.922374 3.498376 2.187461 1.090061 13 H 2.183670 3.393573 3.962348 3.470426 2.133871 14 H 4.876998 4.662948 3.485580 2.137142 2.702234 15 O 6.599623 5.963915 5.316680 5.461657 6.217429 16 S 5.805581 5.009600 4.158756 4.369810 5.348399 17 O 5.962204 5.102188 3.923922 3.919773 5.101787 18 H 4.919491 4.219985 2.770911 2.143224 3.454445 19 H 4.046598 2.704523 2.137293 3.484984 4.663464 6 7 8 9 10 6 C 0.000000 7 H 4.915461 0.000000 8 H 2.183518 5.559531 0.000000 9 H 3.441270 3.720805 2.492083 0.000000 10 C 4.218550 1.081331 4.573574 2.639565 0.000000 11 C 3.674724 2.690211 5.303773 4.657489 2.938871 12 H 2.129616 4.917241 4.304689 5.011995 4.657274 13 H 1.088582 5.998554 2.457557 4.304602 5.304914 14 H 4.044339 3.712364 5.935839 5.612714 4.018683 15 O 6.719838 5.023173 7.301030 6.210181 5.118559 16 S 5.959956 3.634376 6.619582 5.284400 3.820002 17 O 5.962812 2.899087 6.910512 5.494583 3.443988 18 H 4.602470 2.069065 6.002973 4.923854 2.695506 19 H 4.879384 1.802256 4.768046 2.442438 1.078816 11 12 13 14 15 11 C 0.000000 12 H 2.637615 0.000000 13 H 4.572801 2.492990 0.000000 14 H 1.079899 2.438210 4.765320 0.000000 15 O 5.401679 6.638566 7.487551 5.873281 0.000000 16 S 4.251089 5.844747 6.849948 4.857432 1.402589 17 O 3.426744 5.495327 6.913375 3.993032 2.638230 18 H 1.082893 3.720447 5.562556 1.802368 5.213626 19 H 4.017601 5.612611 5.938078 5.097351 5.417487 16 17 18 19 16 S 0.000000 17 O 1.403286 0.000000 18 H 3.943739 2.870975 0.000000 19 H 4.191801 4.019076 3.715902 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.903023 1.394193 0.251362 2 6 0 2.021425 1.295495 -0.762212 3 6 0 1.179348 0.102178 -0.954868 4 6 0 1.331709 -1.002156 0.029148 5 6 0 2.319465 -0.812750 1.105666 6 6 0 3.057201 0.309017 1.212599 7 1 0 -0.317371 -0.809566 -2.181925 8 1 0 3.525200 2.276921 0.390357 9 1 0 1.897011 2.098906 -1.487883 10 6 0 0.317821 0.042969 -1.984460 11 6 0 0.611462 -2.134554 -0.032760 12 1 0 2.426829 -1.634183 1.814152 13 1 0 3.789271 0.444677 2.006753 14 1 0 0.703583 -2.937148 0.683855 15 8 0 -3.625911 1.006088 1.133076 16 16 0 -2.812205 0.376436 0.179831 17 8 0 -2.567662 -0.897168 -0.356213 18 1 0 -0.124482 -2.337943 -0.800663 19 1 0 0.195091 0.837637 -2.703685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5514036 0.4512865 0.4366563 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 315.7099532259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.903578 -0.427722 -0.024057 -0.004722 Ang= -50.74 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) = -0.139221583271E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9996 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 -0.000219438 -0.000298013 -0.000141494 2 6 0.000135404 -0.000055364 -0.000298036 3 6 -0.000219121 -0.000004981 0.000368611 4 6 -0.000139130 0.000036640 -0.000116048 5 6 0.000097514 -0.000181609 0.000032184 6 6 0.000187303 0.000225635 0.000131838 7 1 -0.000617579 0.000083665 -0.000402587 8 1 0.000064110 0.000058652 0.000058898 9 1 0.000018653 0.000048634 0.000124328 10 6 0.000785422 -0.000263753 0.000171640 11 6 0.000372090 0.000193236 0.000165088 12 1 -0.000067492 0.000038916 -0.000077758 13 1 -0.000046399 -0.000047266 -0.000076290 14 1 -0.000037181 0.000070087 0.000311150 15 8 -0.000549656 0.000399786 -0.000801486 16 16 0.001077125 -0.001390688 0.000407246 17 8 -0.000473800 0.001318033 0.000790442 18 1 -0.000401986 -0.000371207 -0.000811026 19 1 0.000034161 0.000139597 0.000163300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390688 RMS 0.000423262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001733319 RMS 0.000325332 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -7.82D-06 DEPred=-3.80D-05 R= 2.05D-01 Trust test= 2.05D-01 RLast= 3.16D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00053 0.00498 0.00983 0.01479 0.01534 Eigenvalues --- 0.01654 0.01823 0.01928 0.02009 0.02104 Eigenvalues --- 0.02202 0.02414 0.02570 0.02897 0.03303 Eigenvalues --- 0.04440 0.04971 0.08417 0.13964 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16040 Eigenvalues --- 0.16245 0.16462 0.21993 0.22441 0.24464 Eigenvalues --- 0.25001 0.25198 0.26973 0.33721 0.34462 Eigenvalues --- 0.34750 0.34820 0.34847 0.35011 0.35519 Eigenvalues --- 0.35754 0.35849 0.35885 0.36657 0.37097 Eigenvalues --- 0.52885 0.54545 0.55830 0.57651 1.03791 Eigenvalues --- 1.13280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.32961754D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53521 -2.16965 5.53283 -2.85670 -0.04169 Iteration 1 RMS(Cart)= 0.19722431 RMS(Int)= 0.01747382 Iteration 2 RMS(Cart)= 0.10176707 RMS(Int)= 0.00142706 Iteration 3 RMS(Cart)= 0.00290769 RMS(Int)= 0.00000729 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000727 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54538 -0.00007 -0.00038 0.00043 0.00005 2.54543 R2 2.75496 0.00011 0.00006 0.00030 0.00036 2.75531 R3 2.05766 -0.00001 -0.00045 0.00028 -0.00018 2.05748 R4 2.78388 0.00017 -0.00069 0.00109 0.00041 2.78429 R5 2.05932 0.00000 0.00037 -0.00010 0.00027 2.05959 R6 2.80995 0.00018 -0.00097 0.00110 0.00014 2.81009 R7 2.53941 -0.00019 -0.00045 0.00066 0.00021 2.53962 R8 2.78401 0.00010 -0.00002 0.00009 0.00007 2.78409 R9 2.53879 0.00019 -0.00013 -0.00021 -0.00034 2.53845 R10 2.54521 0.00001 -0.00026 0.00031 0.00005 2.54526 R11 2.05992 0.00005 -0.00015 0.00015 0.00000 2.05992 R12 2.05712 0.00000 0.00008 -0.00003 0.00004 2.05717 R13 2.04342 0.00037 0.00002 -0.00042 -0.00040 2.04302 R14 2.03867 -0.00006 0.00055 -0.00023 0.00032 2.03899 R15 2.04071 -0.00007 -0.00060 0.00037 -0.00023 2.04049 R16 2.04637 0.00005 0.00112 -0.00078 0.00034 2.04672 R17 2.65051 0.00082 0.00061 0.00042 0.00103 2.65154 R18 2.65183 0.00101 -0.00019 0.00091 0.00073 2.65255 R19 5.42536 -0.00037 -0.13397 0.01988 -0.11409 5.31127 A1 2.10695 -0.00005 -0.00060 0.00026 -0.00034 2.10661 A2 2.12874 0.00007 0.00060 -0.00019 0.00040 2.12914 A3 2.04749 -0.00001 0.00001 -0.00006 -0.00006 2.04743 A4 2.13163 0.00010 0.00022 -0.00003 0.00021 2.13184 A5 2.11975 0.00001 0.00052 -0.00020 0.00031 2.12006 A6 2.03180 -0.00011 -0.00074 0.00022 -0.00053 2.03128 A7 2.04483 -0.00003 0.00019 -0.00045 -0.00023 2.04461 A8 2.09712 -0.00003 -0.00025 0.00012 -0.00014 2.09698 A9 2.14123 0.00007 0.00006 0.00033 0.00037 2.14160 A10 2.04517 -0.00012 -0.00039 0.00020 -0.00017 2.04500 A11 2.14191 0.00015 0.00018 0.00002 0.00019 2.14210 A12 2.09611 -0.00004 0.00019 -0.00020 -0.00003 2.09608 A13 2.13215 0.00012 -0.00013 0.00020 0.00007 2.13223 A14 2.03095 -0.00009 -0.00001 -0.00022 -0.00024 2.03071 A15 2.12008 -0.00002 0.00014 0.00004 0.00017 2.12025 A16 2.10561 -0.00001 0.00022 -0.00014 0.00008 2.10569 A17 2.04809 -0.00002 -0.00042 0.00021 -0.00022 2.04787 A18 2.12948 0.00003 0.00020 -0.00006 0.00014 2.12962 A19 2.15466 -0.00002 0.00115 -0.00006 0.00109 2.15575 A20 2.15469 0.00011 0.00013 -0.00007 0.00006 2.15475 A21 1.97380 -0.00009 -0.00128 0.00014 -0.00115 1.97265 A22 2.15332 0.00014 0.00359 -0.00132 0.00225 2.15557 A23 2.15956 0.00012 0.00329 -0.00161 0.00166 2.16123 A24 1.97029 -0.00026 -0.00684 0.00292 -0.00393 1.96636 A25 2.44674 -0.00173 -0.00791 -0.00104 -0.00895 2.43779 A26 2.29548 -0.00049 -0.03239 0.00362 -0.02877 2.26671 A27 1.95445 0.00112 -0.11455 0.02693 -0.08762 1.86683 D1 -0.00281 0.00007 -0.00139 0.00340 0.00200 -0.00081 D2 -3.14073 0.00008 -0.00019 0.00389 0.00370 -3.13703 D3 3.13996 -0.00002 0.00158 -0.00296 -0.00138 3.13858 D4 0.00204 -0.00001 0.00279 -0.00247 0.00032 0.00235 D5 -0.00112 -0.00003 -0.00862 -0.00041 -0.00902 -0.01014 D6 3.13604 0.00000 -0.01090 0.00357 -0.00734 3.12871 D7 3.13935 0.00006 -0.01146 0.00567 -0.00580 3.13356 D8 -0.00667 0.00009 -0.01374 0.00964 -0.00411 -0.01078 D9 0.00767 -0.00007 0.02021 -0.00635 0.01386 0.02153 D10 -3.13523 -0.00006 0.01952 -0.00260 0.01692 -3.11831 D11 -3.13742 -0.00007 0.01906 -0.00681 0.01225 -3.12517 D12 0.00286 -0.00007 0.01837 -0.00306 0.01531 0.01817 D13 -0.00854 0.00002 -0.02863 0.00624 -0.02239 -0.03093 D14 3.13021 0.00023 -0.03464 0.01189 -0.02275 3.10747 D15 3.13440 0.00001 -0.02792 0.00239 -0.02553 3.10887 D16 -0.01004 0.00023 -0.03393 0.00804 -0.02589 -0.03593 D17 3.13017 0.00054 -0.00653 0.00452 -0.00200 3.12817 D18 -0.00189 0.00016 -0.00553 0.00363 -0.00190 -0.00379 D19 -0.01280 0.00055 -0.00725 0.00848 0.00123 -0.01157 D20 3.13832 0.00016 -0.00625 0.00759 0.00134 3.13966 D21 0.00518 0.00003 0.02033 -0.00368 0.01666 0.02184 D22 -3.13211 0.00000 0.02105 -0.00676 0.01429 -3.11782 D23 -3.13365 -0.00018 0.02618 -0.00918 0.01701 -3.11664 D24 0.01225 -0.00020 0.02689 -0.01226 0.01464 0.02689 D25 -3.12614 -0.00047 0.00059 -0.00425 -0.00367 -3.12981 D26 0.01000 -0.00020 0.00231 -0.00945 -0.00714 0.00286 D27 0.01254 -0.00025 -0.00560 0.00156 -0.00404 0.00849 D28 -3.13452 0.00002 -0.00388 -0.00363 -0.00751 3.14116 D29 -0.00023 -0.00002 -0.00154 0.00064 -0.00089 -0.00112 D30 -3.13719 -0.00005 0.00086 -0.00352 -0.00266 -3.13984 D31 3.13684 0.00000 -0.00229 0.00388 0.00159 3.13843 D32 -0.00011 -0.00003 0.00011 -0.00028 -0.00017 -0.00029 D33 -1.33285 -0.00057 -0.33326 0.03296 -0.30029 -1.63314 D34 1.80379 -0.00033 -0.33164 0.02824 -0.30341 1.50039 D35 -2.28775 0.00011 -0.01271 0.00459 -0.00813 -2.29588 D36 0.60502 -0.00043 0.13953 -0.06983 0.06970 0.67472 Item Value Threshold Converged? Maximum Force 0.001733 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 1.025609 0.001800 NO RMS Displacement 0.280511 0.001200 NO Predicted change in Energy=-7.927701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876503 -1.198209 0.004608 2 6 0 1.869327 -1.409341 0.873735 3 6 0 0.854423 -0.380995 1.162400 4 6 0 0.966503 0.907669 0.428875 5 6 0 2.105398 1.060052 -0.493209 6 6 0 3.001673 0.075059 -0.694698 7 1 0 -0.882370 0.093514 2.319036 8 1 0 3.626733 -1.958965 -0.204755 9 1 0 1.766176 -2.354588 1.406395 10 6 0 -0.118236 -0.625032 2.057093 11 6 0 0.081123 1.907006 0.576726 12 1 0 2.187531 2.018188 -1.006500 13 1 0 3.843252 0.190863 -1.375431 14 1 0 0.144537 2.843386 0.042784 15 8 0 -3.486166 -0.163015 -2.626294 16 16 0 -2.992647 -0.002815 -1.322624 17 8 0 -2.948785 0.964364 -0.306292 18 1 0 -0.776694 1.859929 1.236260 19 1 0 -0.212079 -1.555799 2.594751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346983 0.000000 3 C 2.469237 1.473381 0.000000 4 C 2.874513 2.526168 1.487036 0.000000 5 C 2.437657 2.832343 2.526380 1.473275 0.000000 6 C 1.458050 2.438367 2.875323 2.469326 1.346893 7 H 4.599375 3.452434 2.139957 2.766566 4.215409 8 H 1.088773 2.133941 3.470563 3.961805 3.392953 9 H 2.129564 1.089889 2.187669 3.498191 3.922159 10 C 3.675553 2.442516 1.343911 2.485342 3.779960 11 C 4.217088 3.779424 2.485147 1.343292 2.441266 12 H 3.441255 3.922307 3.498197 2.187341 1.090063 13 H 2.183720 3.393491 3.962412 3.470592 2.133997 14 H 4.878482 4.663804 3.486275 2.138153 2.704171 15 O 6.962531 6.518039 5.765624 5.505150 6.108316 16 S 6.134936 5.517345 4.595466 4.423980 5.273298 17 O 6.221525 5.499195 4.293185 3.984115 5.058543 18 H 4.920876 4.221490 2.772677 2.144157 3.455042 19 H 4.046733 2.704736 2.137573 3.485506 4.663568 6 7 8 9 10 6 C 0.000000 7 H 4.916170 0.000000 8 H 2.183574 5.560054 0.000000 9 H 3.441545 3.720338 2.492789 0.000000 10 C 4.218568 1.081121 4.573853 2.639277 0.000000 11 C 3.674529 2.693087 5.303564 4.657138 2.939804 12 H 2.129741 4.918114 4.304862 5.012062 4.657121 13 H 1.088606 5.999172 2.457462 4.304895 5.304837 14 H 4.046077 3.714520 5.937132 5.613206 4.019504 15 O 6.773462 5.594806 7.725453 6.975146 5.787100 16 S 6.027622 4.210016 6.992307 5.968649 4.480165 17 O 6.029069 3.452651 7.196777 6.014948 4.015442 18 H 4.603305 2.074558 6.004219 4.925169 2.698586 19 H 4.879383 1.801540 4.768255 2.442078 1.078986 11 12 13 14 15 11 C 0.000000 12 H 2.637407 0.000000 13 H 4.572710 2.493319 0.000000 14 H 1.079779 2.440445 4.767358 0.000000 15 O 5.222057 6.290645 7.443806 5.417050 0.000000 16 S 4.086932 5.569437 6.838846 4.450520 1.403132 17 O 3.293728 5.289856 6.919041 3.636100 2.634800 18 H 1.083075 3.720436 5.563327 1.800066 5.133503 19 H 4.018633 5.612532 5.937919 5.098288 6.318133 16 17 18 19 16 S 0.000000 17 O 1.403670 0.000000 18 H 3.863696 2.810601 0.000000 19 H 5.048678 4.717715 3.719071 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.118002 0.579846 -1.142892 2 6 0 2.449561 -0.587687 -1.209323 3 6 0 1.480661 -0.996129 -0.177208 4 6 0 1.242266 -0.047609 0.942950 5 6 0 2.024754 1.200687 0.945537 6 6 0 2.903919 1.497929 -0.030596 7 1 0 0.145161 -2.541332 0.461700 8 1 0 3.835511 0.877923 -1.905623 9 1 0 2.602938 -1.285086 -2.032712 10 6 0 0.855814 -2.182346 -0.269685 11 6 0 0.355666 -0.288886 1.922827 12 1 0 1.856194 1.875660 1.784725 13 1 0 3.482030 2.420330 -0.025422 14 1 0 0.165074 0.395472 2.736001 15 8 0 -3.811966 1.187977 -0.855589 16 16 0 -2.960163 0.159969 -0.423833 17 8 0 -2.697487 -0.599727 0.726885 18 1 0 -0.250720 -1.184459 1.980241 19 1 0 1.018192 -2.878850 -1.077599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5324916 0.4176277 0.4070781 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 312.7212593099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.749933 0.660276 0.039853 -0.006847 Ang= 82.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138855591638E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9996 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 -0.000128229 -0.000086569 0.000111228 2 6 0.000085812 -0.000007245 -0.000249902 3 6 -0.000281411 -0.000040210 0.000396535 4 6 0.000010607 -0.000032335 -0.000007429 5 6 0.000085899 -0.000192865 -0.000020625 6 6 -0.000000388 0.000105550 -0.000011828 7 1 -0.000214586 -0.000181622 -0.000285570 8 1 0.000013042 0.000033465 0.000018541 9 1 -0.000028311 0.000041566 0.000015761 10 6 0.000483420 0.000188924 -0.000070379 11 6 0.000063557 0.000190065 0.000145117 12 1 -0.000013736 0.000018410 -0.000010907 13 1 -0.000035041 -0.000027232 -0.000015448 14 1 0.000081046 0.000102974 0.000217086 15 8 -0.000383388 0.000382098 -0.000719044 16 16 0.000845469 -0.001332977 0.000387796 17 8 -0.000320127 0.001111100 0.000817616 18 1 -0.000271664 -0.000337440 -0.000760687 19 1 0.000008031 0.000064343 0.000042137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332977 RMS 0.000355392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001268368 RMS 0.000259009 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= 3.66D-05 DEPred=-7.93D-05 R=-4.62D-01 Trust test=-4.62D-01 RLast= 4.62D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00053 0.00357 0.00917 0.01082 0.01491 Eigenvalues --- 0.01635 0.01806 0.01955 0.02009 0.02114 Eigenvalues --- 0.02197 0.02415 0.02503 0.02525 0.03292 Eigenvalues --- 0.04268 0.04874 0.07529 0.13380 0.15900 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16024 Eigenvalues --- 0.16043 0.16437 0.21992 0.22432 0.24316 Eigenvalues --- 0.24551 0.25006 0.25196 0.33806 0.34547 Eigenvalues --- 0.34750 0.34821 0.34855 0.35011 0.35525 Eigenvalues --- 0.35746 0.35876 0.35896 0.36585 0.37181 Eigenvalues --- 0.52883 0.54607 0.56104 0.57659 1.02537 Eigenvalues --- 1.13115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.51706861D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.19675 0.87107 -4.50102 4.29877 -1.86557 Iteration 1 RMS(Cart)= 0.19368738 RMS(Int)= 0.01606344 Iteration 2 RMS(Cart)= 0.08768144 RMS(Int)= 0.00119058 Iteration 3 RMS(Cart)= 0.00261525 RMS(Int)= 0.00000481 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54543 -0.00016 -0.00023 -0.00002 -0.00025 2.54518 R2 2.75531 0.00002 0.00017 -0.00011 0.00006 2.75537 R3 2.05748 -0.00002 -0.00028 0.00008 -0.00020 2.05728 R4 2.78429 -0.00001 -0.00007 0.00014 0.00007 2.78436 R5 2.05959 -0.00003 0.00021 -0.00015 0.00006 2.05965 R6 2.81009 -0.00004 -0.00023 -0.00011 -0.00033 2.80976 R7 2.53962 -0.00042 -0.00016 -0.00029 -0.00045 2.53917 R8 2.78409 0.00004 0.00005 0.00009 0.00015 2.78423 R9 2.53845 0.00009 -0.00015 -0.00002 -0.00017 2.53828 R10 2.54526 -0.00007 -0.00016 0.00006 -0.00011 2.54515 R11 2.05992 0.00002 -0.00003 -0.00001 -0.00004 2.05988 R12 2.05717 -0.00002 0.00005 -0.00013 -0.00008 2.05709 R13 2.04302 -0.00004 0.00045 -0.00091 -0.00046 2.04256 R14 2.03899 -0.00004 0.00023 -0.00009 0.00015 2.03913 R15 2.04049 -0.00001 -0.00040 0.00039 -0.00001 2.04047 R16 2.04672 -0.00006 0.00028 -0.00077 -0.00048 2.04623 R17 2.65154 0.00076 0.00040 0.00092 0.00131 2.65285 R18 2.65255 0.00088 -0.00013 0.00166 0.00154 2.65409 R19 5.31127 -0.00043 -0.07865 -0.00367 -0.08233 5.22894 A1 2.10661 0.00000 -0.00048 0.00023 -0.00024 2.10636 A2 2.12914 0.00002 0.00055 -0.00030 0.00025 2.12939 A3 2.04743 -0.00001 -0.00006 0.00007 0.00000 2.04743 A4 2.13184 0.00005 0.00031 -0.00011 0.00022 2.13206 A5 2.12006 0.00002 0.00038 -0.00006 0.00031 2.12037 A6 2.03128 -0.00007 -0.00069 0.00018 -0.00052 2.03075 A7 2.04461 -0.00001 -0.00009 -0.00003 -0.00011 2.04450 A8 2.09698 0.00003 -0.00017 0.00010 -0.00008 2.09689 A9 2.14160 -0.00003 0.00026 -0.00007 0.00018 2.14179 A10 2.04500 -0.00004 -0.00041 0.00017 -0.00022 2.04478 A11 2.14210 -0.00016 0.00047 -0.00050 -0.00004 2.14206 A12 2.09608 0.00020 -0.00006 0.00033 0.00026 2.09634 A13 2.13223 0.00002 0.00012 -0.00005 0.00009 2.13231 A14 2.03071 -0.00002 -0.00025 0.00013 -0.00013 2.03059 A15 2.12025 0.00000 0.00013 -0.00008 0.00004 2.12029 A16 2.10569 -0.00002 0.00009 -0.00010 -0.00001 2.10568 A17 2.04787 0.00000 -0.00030 0.00018 -0.00012 2.04775 A18 2.12962 0.00002 0.00021 -0.00008 0.00013 2.12975 A19 2.15575 0.00001 0.00057 0.00025 0.00082 2.15657 A20 2.15475 0.00003 0.00044 -0.00049 -0.00006 2.15469 A21 1.97265 -0.00004 -0.00100 0.00027 -0.00073 1.97192 A22 2.15557 0.00018 0.00267 -0.00091 0.00176 2.15733 A23 2.16123 -0.00022 0.00165 -0.00095 0.00070 2.16193 A24 1.96636 0.00004 -0.00432 0.00187 -0.00246 1.96390 A25 2.43779 -0.00127 -0.00638 -0.00310 -0.00949 2.42831 A26 2.26671 -0.00077 -0.01945 -0.00351 -0.02296 2.24375 A27 1.86683 0.00098 -0.06400 0.01337 -0.05062 1.81621 D1 -0.00081 -0.00001 0.00075 -0.00104 -0.00029 -0.00110 D2 -3.13703 -0.00003 0.00082 -0.00180 -0.00098 -3.13801 D3 3.13858 0.00000 0.00117 -0.00105 0.00012 3.13870 D4 0.00235 -0.00002 0.00124 -0.00181 -0.00057 0.00178 D5 -0.01014 0.00003 -0.00506 0.00220 -0.00286 -0.01301 D6 3.12871 0.00003 -0.00591 0.00352 -0.00239 3.12632 D7 3.13356 0.00002 -0.00546 0.00220 -0.00326 3.13030 D8 -0.01078 0.00002 -0.00631 0.00353 -0.00278 -0.01356 D9 0.02153 -0.00002 0.00877 -0.00226 0.00651 0.02804 D10 -3.11831 -0.00008 0.01077 -0.00247 0.00830 -3.11001 D11 -3.12517 -0.00001 0.00871 -0.00154 0.00717 -3.11800 D12 0.01817 -0.00006 0.01071 -0.00174 0.00896 0.02713 D13 -0.03093 0.00004 -0.01379 0.00434 -0.00944 -0.04037 D14 3.10747 0.00009 -0.01419 0.00460 -0.00959 3.09788 D15 3.10887 0.00010 -0.01584 0.00455 -0.01129 3.09758 D16 -0.03593 0.00014 -0.01624 0.00481 -0.01143 -0.04736 D17 3.12817 0.00037 0.00228 0.00320 0.00548 3.13365 D18 -0.00379 0.00008 0.00060 -0.00052 0.00008 -0.00371 D19 -0.01157 0.00031 0.00440 0.00298 0.00738 -0.00420 D20 3.13966 0.00002 0.00271 -0.00074 0.00197 -3.14155 D21 0.02184 -0.00002 0.01028 -0.00342 0.00686 0.02870 D22 -3.11782 -0.00001 0.01089 -0.00444 0.00645 -3.11137 D23 -3.11664 -0.00007 0.01067 -0.00367 0.00700 -3.10964 D24 0.02689 -0.00005 0.01128 -0.00469 0.00659 0.03348 D25 -3.12981 -0.00012 -0.00345 -0.00334 -0.00679 -3.13659 D26 0.00286 0.00007 -0.00437 -0.00263 -0.00700 -0.00414 D27 0.00849 -0.00008 -0.00386 -0.00307 -0.00693 0.00156 D28 3.14116 0.00011 -0.00478 -0.00236 -0.00715 3.13402 D29 -0.00112 -0.00001 -0.00081 0.00016 -0.00065 -0.00178 D30 -3.13984 -0.00001 0.00008 -0.00123 -0.00115 -3.14099 D31 3.13843 -0.00002 -0.00145 0.00123 -0.00022 3.13822 D32 -0.00029 -0.00002 -0.00056 -0.00016 -0.00072 -0.00100 D33 -1.63314 0.00007 -0.29473 -0.00058 -0.29531 -1.92845 D34 1.50039 0.00024 -0.29553 0.00005 -0.29548 1.20490 D35 -2.29588 0.00012 -0.00681 0.00550 -0.00131 -2.29719 D36 0.67472 0.00000 -0.01721 0.01447 -0.00273 0.67198 Item Value Threshold Converged? Maximum Force 0.001268 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 1.141230 0.001800 NO RMS Displacement 0.274017 0.001200 NO Predicted change in Energy=-2.964305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999213 -1.170643 0.096401 2 6 0 2.046246 -1.392635 1.021917 3 6 0 0.950883 -0.437470 1.264421 4 6 0 0.913153 0.781512 0.413886 5 6 0 2.003384 0.954674 -0.561909 6 6 0 2.981625 0.041474 -0.713819 7 1 0 -0.778701 -0.017396 2.452549 8 1 0 3.808959 -1.876889 -0.078887 9 1 0 2.048580 -2.292446 1.636943 10 6 0 0.041918 -0.682428 2.223186 11 6 0 -0.061700 1.701016 0.505341 12 1 0 1.978624 1.866922 -1.158049 13 1 0 3.786329 0.172111 -1.435175 14 1 0 -0.105444 2.588644 -0.107938 15 8 0 -3.632853 0.440898 -2.905266 16 16 0 -3.158031 0.361708 -1.586552 17 8 0 -3.079937 1.163245 -0.435894 18 1 0 -0.893937 1.631651 1.194594 19 1 0 0.057893 -1.562677 2.847113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346850 0.000000 3 C 2.469305 1.473420 0.000000 4 C 2.874605 2.525969 1.486859 0.000000 5 C 2.437626 2.831996 2.526124 1.473352 0.000000 6 C 1.458079 2.438110 2.875192 2.469403 1.346835 7 H 4.599353 3.452292 2.139994 2.767087 4.215670 8 H 1.088668 2.133876 3.470591 3.961770 3.392810 9 H 2.129651 1.089918 2.187383 3.497754 3.921834 10 C 3.675209 2.442288 1.343671 2.485103 3.779445 11 C 4.216971 3.779016 2.484885 1.343201 2.441438 12 H 3.441228 3.921930 3.497833 2.187310 1.090042 13 H 2.183636 3.393172 3.962217 3.470669 2.133985 14 H 4.879846 4.664432 3.486627 2.139057 2.706123 15 O 7.455962 7.144003 6.258471 5.639057 6.125557 16 S 6.564457 6.079994 5.064574 4.555494 5.295442 17 O 6.533487 5.910625 4.658420 4.100319 5.089159 18 H 4.920925 4.221469 2.772995 2.144251 3.455151 19 H 4.046167 2.704405 2.137390 3.485295 4.662984 6 7 8 9 10 6 C 0.000000 7 H 4.916238 0.000000 8 H 2.183515 5.559902 0.000000 9 H 3.441487 3.719487 2.493130 0.000000 10 C 4.218045 1.080876 4.573496 2.638660 0.000000 11 C 3.674541 2.694188 5.303275 4.656344 2.939819 12 H 2.129697 4.918324 4.304746 5.011707 4.656475 13 H 1.088564 5.999151 2.457322 4.304849 5.304192 14 H 4.047859 3.714945 5.938383 5.613330 4.019424 15 O 6.979491 6.087890 8.291027 7.770554 6.408340 16 S 6.209636 4.703113 7.471501 6.674148 5.083700 17 O 6.170749 3.877203 7.538353 6.522280 4.497021 18 H 4.603333 2.077279 6.004069 4.924695 2.699776 19 H 4.878703 1.800962 4.767673 2.441292 1.079063 11 12 13 14 15 11 C 0.000000 12 H 2.637672 0.000000 13 H 4.572798 2.493387 0.000000 14 H 1.079772 2.442736 4.769391 0.000000 15 O 5.096397 6.047726 7.568202 4.988033 0.000000 16 S 3.969512 5.369778 6.948597 4.057565 1.403828 17 O 3.207004 5.158073 7.009032 3.314653 2.631597 18 H 1.082820 3.720469 5.563348 1.798373 5.072317 19 H 4.018693 5.611833 5.937063 5.098281 7.122203 16 17 18 19 16 S 0.000000 17 O 1.404485 0.000000 18 H 3.804425 2.767036 0.000000 19 H 5.805412 5.296675 3.720287 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.354934 0.711404 -0.937040 2 6 0 2.858704 -0.538831 -1.005414 3 6 0 1.770654 -0.999943 -0.125362 4 6 0 1.206339 -0.010939 0.830760 5 6 0 1.818800 1.328912 0.852094 6 6 0 2.824862 1.670809 0.024500 7 1 0 0.542188 -2.665431 0.419242 8 1 0 4.160739 1.048677 -1.586748 9 1 0 3.247300 -1.267443 -1.716779 10 6 0 1.330868 -2.267203 -0.203406 11 6 0 0.180367 -0.295994 1.649488 12 1 0 1.414260 2.034184 1.578132 13 1 0 3.276004 2.661320 0.042686 14 1 0 -0.243238 0.412320 2.345734 15 8 0 -4.088199 1.108708 -0.754554 16 16 0 -3.162822 0.096651 -0.454305 17 8 0 -2.821567 -0.747246 0.615257 18 1 0 -0.318730 -1.256458 1.679680 19 1 0 1.731587 -2.994568 -0.892422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6207465 0.3842971 0.3601422 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 309.9355259760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 -0.000631 0.015151 -0.025846 Ang= -3.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137854822049E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9996 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 -0.000051918 -0.000065565 0.000028000 2 6 0.000025661 -0.000045325 -0.000092651 3 6 -0.000070399 -0.000057003 0.000256323 4 6 0.000091899 0.000085263 -0.000104723 5 6 0.000060826 -0.000021597 0.000022554 6 6 -0.000004886 0.000068315 -0.000013078 7 1 -0.000006785 -0.000099275 -0.000070954 8 1 0.000026452 0.000011969 0.000020821 9 1 -0.000007379 0.000004656 0.000016159 10 6 0.000018380 0.000064280 -0.000117115 11 6 0.000055712 0.000089216 -0.000032371 12 1 0.000003631 -0.000007672 0.000013083 13 1 -0.000011162 -0.000014845 -0.000018460 14 1 0.000092446 0.000066351 0.000205319 15 8 -0.000174849 0.000327637 -0.000462563 16 16 0.000365056 -0.001016510 0.000178093 17 8 -0.000158132 0.000717574 0.000664229 18 1 -0.000275379 -0.000124925 -0.000542296 19 1 0.000020826 0.000017458 0.000049628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016510 RMS 0.000235159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001102315 RMS 0.000195443 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 12 13 DE= 1.00D-04 DEPred=-2.96D-04 R=-3.38D-01 Trust test=-3.38D-01 RLast= 4.31D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00019 0.00203 0.00834 0.01113 0.01455 Eigenvalues --- 0.01633 0.01776 0.01953 0.02001 0.02069 Eigenvalues --- 0.02130 0.02292 0.02436 0.02508 0.03324 Eigenvalues --- 0.04253 0.04901 0.07219 0.12639 0.15834 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16018 Eigenvalues --- 0.16049 0.16466 0.21981 0.22428 0.23140 Eigenvalues --- 0.24505 0.25002 0.25142 0.33787 0.34534 Eigenvalues --- 0.34752 0.34825 0.34855 0.35012 0.35525 Eigenvalues --- 0.35755 0.35872 0.35946 0.36715 0.37033 Eigenvalues --- 0.52881 0.54616 0.56160 0.57386 1.00592 Eigenvalues --- 1.13041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.67668783D-05. DidBck=T Rises=F En-DIIS coefs: 0.41099 0.00000 0.58901 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.20024042 RMS(Int)= 0.01857251 Iteration 2 RMS(Cart)= 0.09797163 RMS(Int)= 0.00164770 Iteration 3 RMS(Cart)= 0.00381213 RMS(Int)= 0.00001584 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00001583 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54518 -0.00003 0.00012 0.00000 0.00011 2.54529 R2 2.75537 0.00006 -0.00024 0.00046 0.00019 2.75556 R3 2.05728 0.00001 0.00022 -0.00024 -0.00002 2.05727 R4 2.78436 0.00003 -0.00028 0.00094 0.00066 2.78502 R5 2.05965 0.00001 -0.00019 0.00016 -0.00003 2.05962 R6 2.80976 0.00013 0.00011 0.00076 0.00089 2.81065 R7 2.53917 -0.00012 0.00014 -0.00008 0.00006 2.53923 R8 2.78423 0.00001 -0.00013 0.00056 0.00044 2.78467 R9 2.53828 0.00011 0.00030 -0.00029 0.00001 2.53829 R10 2.54515 -0.00001 0.00003 0.00014 0.00016 2.54531 R11 2.05988 -0.00001 0.00002 -0.00026 -0.00024 2.05964 R12 2.05709 0.00000 0.00002 -0.00010 -0.00008 2.05701 R13 2.04256 -0.00007 0.00051 -0.00084 -0.00033 2.04223 R14 2.03913 0.00001 -0.00028 0.00035 0.00007 2.03921 R15 2.04047 -0.00007 0.00014 -0.00020 -0.00006 2.04042 R16 2.04623 0.00009 0.00008 -0.00140 -0.00132 2.04492 R17 2.65285 0.00051 -0.00138 0.00233 0.00095 2.65380 R18 2.65409 0.00062 -0.00133 0.00318 0.00185 2.65594 R19 5.22894 -0.00025 0.11569 -0.11482 0.00087 5.22982 A1 2.10636 0.00001 0.00034 -0.00039 -0.00003 2.10634 A2 2.12939 0.00000 -0.00038 0.00028 -0.00011 2.12928 A3 2.04743 -0.00001 0.00004 0.00011 0.00013 2.04757 A4 2.13206 0.00001 -0.00025 0.00029 0.00007 2.13213 A5 2.12037 0.00001 -0.00036 0.00032 -0.00006 2.12031 A6 2.03075 -0.00002 0.00062 -0.00061 -0.00001 2.03074 A7 2.04450 -0.00001 0.00020 -0.00029 -0.00003 2.04447 A8 2.09689 0.00000 0.00013 -0.00042 -0.00032 2.09657 A9 2.14179 0.00000 -0.00033 0.00069 0.00033 2.14212 A10 2.04478 -0.00002 0.00023 -0.00050 -0.00021 2.04457 A11 2.14206 -0.00010 -0.00009 0.00063 0.00051 2.14257 A12 2.09634 0.00012 -0.00014 -0.00012 -0.00029 2.09605 A13 2.13231 0.00001 -0.00009 0.00016 0.00012 2.13243 A14 2.03059 0.00000 0.00021 -0.00012 0.00007 2.03066 A15 2.12029 0.00000 -0.00013 -0.00004 -0.00019 2.12010 A16 2.10568 0.00001 -0.00004 0.00020 0.00018 2.10586 A17 2.04775 -0.00001 0.00020 -0.00023 -0.00004 2.04771 A18 2.12975 0.00000 -0.00016 0.00004 -0.00013 2.12962 A19 2.15657 0.00001 -0.00112 0.00148 0.00036 2.15693 A20 2.15469 0.00001 0.00000 -0.00024 -0.00024 2.15445 A21 1.97192 -0.00002 0.00111 -0.00122 -0.00011 1.97181 A22 2.15733 0.00008 -0.00236 0.00258 0.00022 2.15755 A23 2.16193 -0.00010 -0.00139 0.00168 0.00028 2.16221 A24 1.96390 0.00001 0.00377 -0.00425 -0.00048 1.96342 A25 2.42831 -0.00075 0.01086 -0.01558 -0.00473 2.42358 A26 2.24375 -0.00049 0.03047 -0.03600 -0.00553 2.23822 A27 1.81621 0.00110 0.08143 -0.06002 0.02141 1.83761 D1 -0.00110 -0.00001 -0.00101 0.00114 0.00013 -0.00096 D2 -3.13801 -0.00001 -0.00160 0.00133 -0.00027 -3.13828 D3 3.13870 -0.00001 0.00074 -0.00264 -0.00190 3.13680 D4 0.00178 -0.00001 0.00015 -0.00245 -0.00230 -0.00052 D5 -0.01301 0.00001 0.00700 -0.00618 0.00082 -0.01219 D6 3.12632 0.00001 0.00573 -0.00354 0.00219 3.12851 D7 3.13030 0.00002 0.00533 -0.00257 0.00276 3.13306 D8 -0.01356 0.00002 0.00406 0.00007 0.00413 -0.00943 D9 0.02804 0.00000 -0.01200 0.00991 -0.00209 0.02596 D10 -3.11001 -0.00004 -0.01486 0.01733 0.00248 -3.10753 D11 -3.11800 0.00000 -0.01144 0.00974 -0.00170 -3.11970 D12 0.02713 -0.00004 -0.01430 0.01716 0.00286 0.02999 D13 -0.04037 0.00001 0.01875 -0.01571 0.00304 -0.03733 D14 3.09788 0.00003 0.01904 -0.01217 0.00687 3.10475 D15 3.09758 0.00004 0.02169 -0.02334 -0.00165 3.09593 D16 -0.04736 0.00006 0.02198 -0.01980 0.00218 -0.04518 D17 3.13365 0.00010 -0.00205 0.00689 0.00484 3.13849 D18 -0.00371 0.00006 0.00107 -0.00129 -0.00022 -0.00393 D19 -0.00420 0.00006 -0.00507 0.01474 0.00967 0.00547 D20 -3.14155 0.00003 -0.00195 0.00656 0.00460 -3.13695 D21 0.02870 0.00000 -0.01385 0.01159 -0.00226 0.02644 D22 -3.11137 0.00000 -0.01222 0.00962 -0.00260 -3.11397 D23 -3.10964 -0.00002 -0.01414 0.00815 -0.00599 -3.11563 D24 0.03348 -0.00002 -0.01250 0.00618 -0.00633 0.02715 D25 -3.13659 -0.00006 0.00616 -0.01780 -0.01164 3.13495 D26 -0.00414 0.00017 0.00833 -0.01595 -0.00763 -0.01176 D27 0.00156 -0.00004 0.00646 -0.01416 -0.00770 -0.00614 D28 3.13402 0.00019 0.00863 -0.01232 -0.00368 3.13033 D29 -0.00178 0.00000 0.00091 -0.00059 0.00031 -0.00146 D30 -3.14099 -0.00001 0.00224 -0.00337 -0.00112 3.14107 D31 3.13822 -0.00001 -0.00081 0.00148 0.00067 3.13888 D32 -0.00100 -0.00001 0.00052 -0.00129 -0.00077 -0.00177 D33 -1.92845 0.00009 0.35082 -0.65704 -0.30622 -2.23467 D34 1.20490 0.00030 0.35275 -0.65535 -0.30260 0.90230 D35 -2.29719 0.00017 0.00556 0.00627 0.01183 -2.28536 D36 0.67198 0.00025 -0.03944 -0.02368 -0.06312 0.60886 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 1.297098 0.001800 NO RMS Displacement 0.294281 0.001200 NO Predicted change in Energy=-1.759038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.171506 -1.107977 0.231544 2 6 0 2.240487 -1.343734 1.175888 3 6 0 1.045814 -0.494444 1.329036 4 6 0 0.884639 0.629415 0.368247 5 6 0 1.957419 0.825842 -0.622718 6 6 0 3.029504 0.013241 -0.689868 7 1 0 -0.729382 -0.156122 2.475402 8 1 0 4.055243 -1.734502 0.123604 9 1 0 2.335027 -2.176036 1.873187 10 6 0 0.162524 -0.743673 2.310475 11 6 0 -0.180737 1.447378 0.378588 12 1 0 1.839056 1.669104 -1.303023 13 1 0 3.820243 0.160492 -1.423307 14 1 0 -0.309029 2.270647 -0.308154 15 8 0 -3.953552 1.127293 -3.041976 16 16 0 -3.445001 0.762160 -1.784915 17 8 0 -3.280836 1.321962 -0.506245 18 1 0 -1.006988 1.353190 1.070997 19 1 0 0.270267 -1.552962 3.016100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346909 0.000000 3 C 2.469712 1.473768 0.000000 4 C 2.875235 2.526643 1.487330 0.000000 5 C 2.437914 2.832344 2.526563 1.473585 0.000000 6 C 1.458182 2.438232 2.875543 2.469762 1.346922 7 H 4.599766 3.452431 2.140078 2.768074 4.216811 8 H 1.088658 2.133856 3.470948 3.962409 3.393115 9 H 2.129657 1.089903 2.187675 3.498432 3.922168 10 C 3.675410 2.442394 1.343703 2.485773 3.780032 11 C 4.217700 3.779990 2.485649 1.343204 2.441440 12 H 3.441293 3.922161 3.498272 2.187466 1.089916 13 H 2.183667 3.393249 3.962548 3.470925 2.133951 14 H 4.880625 4.665422 3.487365 2.139160 2.706141 15 O 8.153454 7.890658 6.835894 5.940168 6.394002 16 S 7.165311 6.747290 5.607420 4.837304 5.526381 17 O 6.934093 6.357713 5.038599 4.312254 5.262984 18 H 4.921568 4.222617 2.773866 2.143819 3.454630 19 H 4.045856 2.704056 2.137315 3.485878 4.663280 6 7 8 9 10 6 C 0.000000 7 H 4.916995 0.000000 8 H 2.183686 5.560115 0.000000 9 H 3.441582 3.719316 2.493018 0.000000 10 C 4.218359 1.080700 4.573556 2.638684 0.000000 11 C 3.674779 2.696081 5.304047 4.657470 2.941211 12 H 2.129556 4.919839 4.304798 5.011926 4.657212 13 H 1.088523 5.999938 2.457470 4.304892 5.304483 14 H 4.048135 3.716730 5.939235 5.614469 4.020660 15 O 7.452288 6.517967 9.074777 8.638115 7.006521 16 S 6.609026 5.134991 8.132000 7.444691 5.661624 17 O 6.447236 4.193432 7.972248 7.031045 4.904843 18 H 4.603192 2.080250 6.004797 4.926257 2.702017 19 H 4.878584 1.800781 4.767131 2.440841 1.079103 11 12 13 14 15 11 C 0.000000 12 H 2.637526 0.000000 13 H 4.572826 2.493087 0.000000 14 H 1.079743 2.442517 4.769403 0.000000 15 O 5.102631 6.072218 7.999167 4.697190 0.000000 16 S 3.975636 5.382938 7.299077 3.780301 1.404333 17 O 3.226340 5.193135 7.253642 3.125840 2.630661 18 H 1.082124 3.719642 5.562934 1.797479 5.064565 19 H 4.020188 5.612275 5.936883 5.099630 7.856507 16 17 18 19 16 S 0.000000 17 O 1.405462 0.000000 18 H 3.801244 2.767499 0.000000 19 H 6.497133 5.769092 3.722972 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.662214 0.746849 -0.733158 2 6 0 3.248665 -0.534399 -0.772461 3 6 0 2.032727 -0.988065 -0.074125 4 6 0 1.247755 0.040634 0.659190 5 6 0 1.779678 1.414855 0.664431 6 6 0 2.909950 1.749036 0.012507 7 1 0 0.802013 -2.677538 0.385177 8 1 0 4.563291 1.078194 -1.246429 9 1 0 3.802450 -1.294648 -1.323127 10 6 0 1.679145 -2.283959 -0.108429 11 6 0 0.100567 -0.239982 1.299040 12 1 0 1.208411 2.152537 1.227809 13 1 0 3.300279 2.765155 0.017739 14 1 0 -0.477086 0.494288 1.840342 15 8 0 -4.484755 1.017552 -0.553061 16 16 0 -3.463931 0.060299 -0.435858 17 8 0 -2.969348 -0.848658 0.515198 18 1 0 -0.350060 -1.223437 1.326324 19 1 0 2.242211 -3.040306 -0.633175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8188631 0.3371762 0.3088526 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 306.4381851956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.009692 0.005142 -0.014175 Ang= 2.05 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) = -0.136336538484E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9996 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 -0.000036955 0.000084857 0.000184971 2 6 -0.000086805 0.000141312 -0.000173974 3 6 0.000133654 0.000111419 0.000178420 4 6 0.000277837 0.000001737 0.000045038 5 6 0.000094952 -0.000112004 0.000121635 6 6 -0.000193729 0.000000561 -0.000005551 7 1 0.000092804 0.000051727 0.000073545 8 1 -0.000041397 -0.000020969 -0.000049466 9 1 -0.000038849 -0.000012087 0.000012917 10 6 -0.000099159 -0.000100569 -0.000483819 11 6 0.000231509 -0.000133756 -0.000318142 12 1 0.000010858 -0.000002265 0.000035475 13 1 0.000023470 -0.000001573 0.000003232 14 1 0.000050390 -0.000033536 0.000266127 15 8 0.000008810 0.000210248 -0.000089158 16 16 -0.000028455 -0.000496462 0.000356725 17 8 0.000033390 0.000207099 -0.000008962 18 1 -0.000448304 0.000110350 -0.000202687 19 1 0.000015981 -0.000006089 0.000053675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496462 RMS 0.000165982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001149368 RMS 0.000191036 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 13 14 DE= 1.52D-04 DEPred=-1.76D-04 R=-8.63D-01 Trust test=-8.63D-01 RLast= 4.37D-01 DXMaxT set to 1.78D-01 ITU= -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00040 0.00076 0.00664 0.01165 0.01471 Eigenvalues --- 0.01633 0.01779 0.01961 0.01999 0.02069 Eigenvalues --- 0.02136 0.02310 0.02435 0.02515 0.03192 Eigenvalues --- 0.04258 0.04683 0.06344 0.12554 0.15845 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16018 Eigenvalues --- 0.16046 0.16302 0.21978 0.22422 0.22664 Eigenvalues --- 0.24479 0.25000 0.25199 0.33886 0.34560 Eigenvalues --- 0.34751 0.34823 0.34856 0.35012 0.35524 Eigenvalues --- 0.35760 0.35872 0.35956 0.36648 0.37230 Eigenvalues --- 0.52882 0.54667 0.56189 0.57294 1.00513 Eigenvalues --- 1.13017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.11253274D-05. DidBck=T Rises=T RFO-DIIS coefs: -0.22315 1.32473 2.34295 0.73861 -3.18314 Iteration 1 RMS(Cart)= 0.13817564 RMS(Int)= 0.00493788 Iteration 2 RMS(Cart)= 0.01882357 RMS(Int)= 0.00004298 Iteration 3 RMS(Cart)= 0.00007751 RMS(Int)= 0.00000586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54529 -0.00017 0.00006 -0.00024 -0.00018 2.54511 R2 2.75556 -0.00006 -0.00004 -0.00023 -0.00028 2.75528 R3 2.05727 -0.00002 0.00009 0.00002 0.00011 2.05738 R4 2.78502 -0.00025 0.00007 -0.00002 0.00005 2.78507 R5 2.05962 0.00001 -0.00007 -0.00024 -0.00031 2.05931 R6 2.81065 -0.00027 -0.00016 0.00029 0.00014 2.81078 R7 2.53923 -0.00026 0.00038 -0.00080 -0.00042 2.53881 R8 2.78467 -0.00013 -0.00033 0.00037 0.00005 2.78472 R9 2.53829 0.00004 -0.00041 0.00026 -0.00015 2.53814 R10 2.54531 -0.00016 -0.00010 -0.00006 -0.00016 2.54515 R11 2.05964 -0.00003 0.00033 -0.00017 0.00016 2.05980 R12 2.05701 0.00001 0.00009 -0.00018 -0.00009 2.05692 R13 2.04223 -0.00004 0.00045 -0.00056 -0.00010 2.04212 R14 2.03921 0.00004 -0.00032 -0.00013 -0.00045 2.03875 R15 2.04042 -0.00020 0.00035 0.00031 0.00066 2.04108 R16 2.04492 0.00036 0.00038 -0.00106 -0.00068 2.04424 R17 2.65380 0.00013 -0.00154 0.00103 -0.00051 2.65330 R18 2.65594 -0.00013 -0.00264 0.00218 -0.00046 2.65548 R19 5.22982 -0.00016 0.02486 0.02544 0.05030 5.28012 A1 2.10634 -0.00002 0.00002 0.00029 0.00031 2.10665 A2 2.12928 0.00002 0.00023 -0.00043 -0.00020 2.12907 A3 2.04757 0.00000 -0.00024 0.00015 -0.00010 2.04747 A4 2.13213 0.00000 0.00010 -0.00009 0.00003 2.13215 A5 2.12031 0.00004 -0.00002 -0.00021 -0.00024 2.12007 A6 2.03074 -0.00004 -0.00008 0.00031 0.00022 2.03096 A7 2.04447 0.00005 -0.00038 0.00025 -0.00012 2.04435 A8 2.09657 0.00006 0.00034 -0.00014 0.00018 2.09675 A9 2.14212 -0.00010 0.00006 -0.00011 -0.00006 2.14205 A10 2.04457 0.00001 0.00017 -0.00001 0.00018 2.04474 A11 2.14257 -0.00025 0.00005 -0.00021 -0.00017 2.14240 A12 2.09605 0.00024 -0.00021 0.00022 -0.00001 2.09604 A13 2.13243 -0.00003 0.00011 -0.00002 0.00011 2.13253 A14 2.03066 0.00001 -0.00039 0.00038 -0.00002 2.03064 A15 2.12010 0.00002 0.00028 -0.00037 -0.00009 2.12001 A16 2.10586 -0.00001 -0.00024 0.00009 -0.00015 2.10571 A17 2.04771 -0.00001 0.00007 0.00011 0.00018 2.04788 A18 2.12962 0.00002 0.00017 -0.00020 -0.00003 2.12958 A19 2.15693 0.00000 -0.00068 -0.00022 -0.00090 2.15603 A20 2.15445 0.00001 0.00064 -0.00040 0.00024 2.15469 A21 1.97181 -0.00001 0.00005 0.00061 0.00066 1.97246 A22 2.15755 0.00009 -0.00035 -0.00073 -0.00108 2.15647 A23 2.16221 -0.00006 -0.00124 -0.00077 -0.00202 2.16019 A24 1.96342 -0.00003 0.00151 0.00154 0.00305 1.96647 A25 2.42358 -0.00041 0.00714 -0.00314 0.00400 2.42758 A26 2.23822 -0.00007 0.01217 0.00178 0.01395 2.25217 A27 1.83761 0.00115 -0.00990 0.04526 0.03536 1.87297 D1 -0.00096 -0.00003 0.00242 -0.00319 -0.00077 -0.00173 D2 -3.13828 -0.00005 0.00288 -0.00515 -0.00227 -3.14056 D3 3.13680 0.00003 0.00138 0.00039 0.00177 3.13857 D4 -0.00052 0.00001 0.00185 -0.00158 0.00027 -0.00025 D5 -0.01219 0.00003 -0.00225 0.00804 0.00579 -0.00640 D6 3.12851 0.00002 -0.00173 0.00635 0.00462 3.13313 D7 3.13306 -0.00004 -0.00127 0.00463 0.00336 3.13643 D8 -0.00943 -0.00004 -0.00074 0.00294 0.00220 -0.00723 D9 0.02596 0.00002 -0.00024 -0.00893 -0.00917 0.01678 D10 -3.10753 -0.00007 0.00057 -0.00936 -0.00879 -3.11632 D11 -3.11970 0.00004 -0.00068 -0.00706 -0.00775 -3.12745 D12 0.02999 -0.00006 0.00013 -0.00749 -0.00736 0.02263 D13 -0.03733 0.00000 -0.00204 0.01599 0.01395 -0.02338 D14 3.10475 -0.00006 -0.00198 0.01690 0.01492 3.11967 D15 3.09593 0.00010 -0.00287 0.01643 0.01356 3.10948 D16 -0.04518 0.00004 -0.00281 0.01734 0.01453 -0.03065 D17 3.13849 -0.00005 -0.00050 0.00665 0.00615 -3.13855 D18 -0.00393 0.00008 0.00336 0.00000 0.00337 -0.00056 D19 0.00547 -0.00016 0.00036 0.00619 0.00656 0.01203 D20 -3.13695 -0.00002 0.00422 -0.00045 0.00378 -3.13317 D21 0.02644 -0.00001 0.00227 -0.01203 -0.00976 0.01668 D22 -3.11397 -0.00001 0.00120 -0.00968 -0.00847 -3.12244 D23 -3.11563 0.00005 0.00221 -0.01292 -0.01070 -3.12633 D24 0.02715 0.00005 0.00114 -0.01056 -0.00942 0.01773 D25 3.13495 0.00008 0.01052 -0.00635 0.00417 3.13912 D26 -0.01176 0.00035 -0.00502 0.00183 -0.00319 -0.01495 D27 -0.00614 0.00002 0.01058 -0.00541 0.00517 -0.00097 D28 3.13033 0.00029 -0.00496 0.00277 -0.00219 3.12814 D29 -0.00146 0.00000 -0.00018 0.00001 -0.00017 -0.00163 D30 3.14107 0.00000 -0.00073 0.00178 0.00105 -3.14106 D31 3.13888 0.00000 0.00095 -0.00246 -0.00151 3.13737 D32 -0.00177 0.00000 0.00039 -0.00069 -0.00029 -0.00206 D33 -2.23467 0.00020 0.20234 0.01087 0.21321 -2.02147 D34 0.90230 0.00044 0.18831 0.01823 0.20655 1.10885 D35 -2.28536 0.00018 -0.01321 0.01257 -0.00065 -2.28600 D36 0.60886 0.00052 -0.10000 0.00054 -0.09946 0.50940 Item Value Threshold Converged? Maximum Force 0.001149 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.603150 0.001800 NO RMS Displacement 0.154730 0.001200 NO Predicted change in Energy=-7.400328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.102654 -1.144806 0.184630 2 6 0 2.146221 -1.371290 1.105414 3 6 0 0.998678 -0.463949 1.284176 4 6 0 0.921170 0.717282 0.383590 5 6 0 2.014130 0.894518 -0.588804 6 6 0 3.036920 0.023549 -0.685132 7 1 0 -0.779758 -0.087660 2.412118 8 1 0 3.950639 -1.815561 0.056902 9 1 0 2.183379 -2.239836 1.762513 10 6 0 0.083149 -0.713659 2.235169 11 6 0 -0.087662 1.602679 0.431665 12 1 0 1.953677 1.774262 -1.229506 13 1 0 3.843098 0.157419 -1.404115 14 1 0 -0.155869 2.465708 -0.214188 15 8 0 -3.935519 0.808120 -2.944491 16 16 0 -3.353384 0.546343 -1.693895 17 8 0 -3.222370 1.156511 -0.434860 18 1 0 -0.924847 1.523998 1.112214 19 1 0 0.131897 -1.562354 2.899462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346812 0.000000 3 C 2.469672 1.473797 0.000000 4 C 2.875035 2.526640 1.487403 0.000000 5 C 2.437606 2.832262 2.526782 1.473609 0.000000 6 C 1.458033 2.438232 2.875805 2.469783 1.346834 7 H 4.599172 3.452034 2.139318 2.766951 4.216162 8 H 1.088717 2.133700 3.470897 3.962284 3.392864 9 H 2.129290 1.089739 2.187715 3.498449 3.921927 10 C 3.675324 2.442353 1.343479 2.485602 3.780178 11 C 4.217560 3.780035 2.485530 1.343124 2.441389 12 H 3.441059 3.922171 3.498601 2.187546 1.090002 13 H 2.183610 3.393239 3.962792 3.470878 2.133815 14 H 4.879840 4.665139 3.487257 2.138772 2.705157 15 O 7.946144 7.624902 6.621638 5.888277 6.399614 16 S 6.933201 6.462128 5.369362 4.755731 5.491144 17 O 6.759124 6.130578 4.837171 4.246375 5.245309 18 H 4.919725 4.220687 2.771544 2.142303 3.453592 19 H 4.045993 2.704185 2.137043 3.485585 4.663370 6 7 8 9 10 6 C 0.000000 7 H 4.916539 0.000000 8 H 2.183534 5.559616 0.000000 9 H 3.441280 3.719413 2.492453 0.000000 10 C 4.218577 1.080646 4.573457 2.638860 0.000000 11 C 3.674765 2.694149 5.304025 4.657650 2.940616 12 H 2.129496 4.919334 4.304594 5.011779 4.657532 13 H 1.088476 5.999541 2.457393 4.304535 5.304750 14 H 4.047200 3.715698 5.938531 5.614408 4.020554 15 O 7.371239 6.281283 8.836490 8.299810 6.730111 16 S 6.490524 4.887214 7.873540 7.096851 5.369815 17 O 6.365920 3.952164 7.779916 6.751721 4.642526 18 H 4.601890 2.075631 6.003057 4.924470 2.698925 19 H 4.878889 1.800927 4.767290 2.441355 1.078862 11 12 13 14 15 11 C 0.000000 12 H 2.637422 0.000000 13 H 4.572717 2.492906 0.000000 14 H 1.080092 2.441138 4.768213 0.000000 15 O 5.180325 6.209448 7.956322 4.948527 0.000000 16 S 4.037177 5.467024 7.212807 4.012182 1.404065 17 O 3.282731 5.273001 7.201283 3.341575 2.632149 18 H 1.081765 3.719165 5.561721 1.799301 5.102302 19 H 4.019410 5.612510 5.937289 5.099304 7.504320 16 17 18 19 16 S 0.000000 17 O 1.405219 0.000000 18 H 3.837688 2.794118 0.000000 19 H 6.139440 5.455367 3.719749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.550582 0.659245 -0.868880 2 6 0 3.064868 -0.596884 -0.880097 3 6 0 1.899316 -0.994618 -0.070546 4 6 0 1.254981 0.061278 0.755459 5 6 0 1.856089 1.406142 0.716289 6 6 0 2.930841 1.689692 -0.044283 7 1 0 0.617331 -2.616907 0.478432 8 1 0 4.413522 0.949255 -1.465983 9 1 0 3.518783 -1.376932 -1.490849 10 6 0 1.466571 -2.266338 -0.090503 11 6 0 0.172321 -0.170613 1.515759 12 1 0 1.384667 2.165101 1.340667 13 1 0 3.372939 2.683990 -0.070755 14 1 0 -0.304533 0.585467 2.122019 15 8 0 -4.384562 1.012480 -0.645460 16 16 0 -3.346186 0.088510 -0.446830 17 8 0 -2.895840 -0.807559 0.537491 18 1 0 -0.323413 -1.129988 1.579486 19 1 0 1.929492 -3.042936 -0.679183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7324611 0.3520249 0.3268226 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 307.4942435449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.012266 -0.003812 0.008830 Ang= 1.79 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) = -0.137250446738E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9996 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 -0.000004838 -0.000141483 -0.000008956 2 6 -0.000151649 0.000213254 -0.000125039 3 6 0.000501206 0.000253009 0.000085156 4 6 0.000422209 -0.000178170 -0.000039138 5 6 0.000025522 0.000001273 0.000153206 6 6 -0.000079090 0.000105678 0.000060815 7 1 -0.000003087 0.000153240 0.000221256 8 1 -0.000010005 0.000022603 -0.000010756 9 1 -0.000034356 -0.000039809 0.000113111 10 6 -0.000265947 -0.000196336 -0.000537683 11 6 0.000033599 -0.000090981 -0.000818042 12 1 -0.000021444 -0.000037737 0.000025143 13 1 0.000038109 -0.000019596 -0.000030104 14 1 0.000067227 -0.000112389 0.000452726 15 8 -0.000099960 0.000312057 -0.000151413 16 16 0.000311705 -0.000609576 0.000504149 17 8 -0.000089740 0.000301170 0.000022493 18 1 -0.000619322 0.000167398 -0.000030896 19 1 -0.000020139 -0.000103605 0.000113971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818042 RMS 0.000246580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001003389 RMS 0.000211901 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 12 13 14 15 DE= -9.14D-05 DEPred=-7.40D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 3.0000D-01 9.6620D-01 Trust test= 1.23D+00 RLast= 3.22D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00020 0.00092 0.00574 0.00955 0.01488 Eigenvalues --- 0.01633 0.01789 0.01952 0.02000 0.02124 Eigenvalues --- 0.02132 0.02269 0.02430 0.02508 0.03390 Eigenvalues --- 0.03877 0.04271 0.05894 0.12455 0.15797 Eigenvalues --- 0.15973 0.16000 0.16000 0.16004 0.16012 Eigenvalues --- 0.16030 0.16283 0.21956 0.22279 0.22447 Eigenvalues --- 0.24467 0.24998 0.25175 0.33894 0.34559 Eigenvalues --- 0.34748 0.34836 0.34858 0.35014 0.35522 Eigenvalues --- 0.35728 0.35869 0.35885 0.36938 0.37243 Eigenvalues --- 0.52883 0.54740 0.55958 0.58105 1.00753 Eigenvalues --- 1.13068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.04197310D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27527 -0.56507 0.24362 -0.25515 0.30133 Iteration 1 RMS(Cart)= 0.17974388 RMS(Int)= 0.00996362 Iteration 2 RMS(Cart)= 0.05697155 RMS(Int)= 0.00041328 Iteration 3 RMS(Cart)= 0.00073462 RMS(Int)= 0.00001925 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54511 -0.00003 -0.00009 0.00020 0.00012 2.54523 R2 2.75528 0.00004 -0.00024 0.00034 0.00012 2.75540 R3 2.05738 -0.00002 0.00010 0.00018 0.00028 2.05766 R4 2.78507 -0.00024 -0.00030 0.00023 -0.00008 2.78499 R5 2.05931 0.00010 -0.00016 0.00001 -0.00015 2.05916 R6 2.81078 -0.00026 -0.00025 0.00085 0.00059 2.81137 R7 2.53881 0.00008 -0.00018 0.00015 -0.00003 2.53878 R8 2.78472 -0.00014 -0.00014 -0.00019 -0.00034 2.78438 R9 2.53814 0.00028 0.00007 0.00031 0.00038 2.53852 R10 2.54515 -0.00003 -0.00010 0.00017 0.00008 2.54523 R11 2.05980 -0.00004 0.00011 -0.00013 -0.00001 2.05979 R12 2.05692 0.00005 -0.00001 0.00004 0.00003 2.05695 R13 2.04212 0.00013 0.00021 0.00019 0.00040 2.04253 R14 2.03875 0.00015 -0.00025 0.00002 -0.00023 2.03852 R15 2.04108 -0.00036 0.00027 -0.00048 -0.00021 2.04087 R16 2.04424 0.00059 0.00011 0.00040 0.00051 2.04475 R17 2.65330 0.00023 -0.00079 0.00163 0.00084 2.65414 R18 2.65548 -0.00021 -0.00095 0.00248 0.00153 2.65701 R19 5.28012 -0.00031 0.05177 -0.00956 0.04221 5.32233 A1 2.10665 -0.00008 0.00021 0.00003 0.00021 2.10686 A2 2.12907 0.00006 -0.00015 -0.00004 -0.00019 2.12889 A3 2.04747 0.00002 -0.00005 0.00001 -0.00003 2.04744 A4 2.13215 0.00001 -0.00009 0.00001 -0.00012 2.13203 A5 2.12007 0.00007 -0.00016 0.00008 -0.00006 2.12001 A6 2.03096 -0.00007 0.00025 -0.00009 0.00019 2.03115 A7 2.04435 0.00009 0.00005 0.00007 0.00004 2.04439 A8 2.09675 0.00002 0.00019 -0.00016 0.00008 2.09682 A9 2.14205 -0.00011 -0.00023 0.00010 -0.00009 2.14196 A10 2.04474 0.00001 0.00017 0.00001 0.00010 2.04484 A11 2.14240 -0.00023 -0.00025 -0.00023 -0.00044 2.14196 A12 2.09604 0.00022 0.00008 0.00022 0.00034 2.09638 A13 2.13253 -0.00002 -0.00003 0.00019 0.00011 2.13264 A14 2.03064 -0.00001 0.00005 -0.00017 -0.00009 2.03055 A15 2.12001 0.00003 -0.00002 -0.00002 -0.00002 2.11999 A16 2.10571 -0.00001 -0.00012 0.00002 -0.00011 2.10560 A17 2.04788 -0.00002 0.00013 0.00000 0.00014 2.04803 A18 2.12958 0.00003 -0.00002 -0.00002 -0.00003 2.12956 A19 2.15603 0.00007 -0.00072 0.00011 -0.00061 2.15542 A20 2.15469 0.00000 0.00012 0.00003 0.00015 2.15484 A21 1.97246 -0.00007 0.00059 -0.00014 0.00046 1.97292 A22 2.15647 0.00008 -0.00112 0.00000 -0.00113 2.15533 A23 2.16019 0.00007 -0.00117 -0.00030 -0.00149 2.15870 A24 1.96647 -0.00014 0.00228 0.00041 0.00268 1.96914 A25 2.42758 -0.00068 0.00560 -0.00896 -0.00335 2.42422 A26 2.25217 -0.00039 0.01517 -0.00666 0.00851 2.26068 A27 1.87297 0.00100 0.03227 0.03695 0.06921 1.94218 D1 -0.00173 0.00000 -0.00084 0.00128 0.00044 -0.00129 D2 -3.14056 0.00000 -0.00162 0.00030 -0.00132 3.14131 D3 3.13857 0.00000 0.00145 -0.00082 0.00063 3.13920 D4 -0.00025 -0.00001 0.00067 -0.00180 -0.00113 -0.00138 D5 -0.00640 -0.00002 0.00421 0.00470 0.00890 0.00251 D6 3.13313 0.00001 0.00296 0.00647 0.00943 -3.14062 D7 3.13643 -0.00002 0.00202 0.00670 0.00873 -3.13803 D8 -0.00723 0.00001 0.00077 0.00848 0.00925 0.00202 D9 0.01678 0.00002 -0.00640 -0.01226 -0.01866 -0.00188 D10 -3.11632 -0.00011 -0.00862 -0.01429 -0.02291 -3.13923 D11 -3.12745 0.00003 -0.00566 -0.01133 -0.01699 3.13875 D12 0.02263 -0.00011 -0.00788 -0.01336 -0.02124 0.00139 D13 -0.02338 -0.00003 0.01014 0.01704 0.02718 0.00379 D14 3.11967 -0.00005 0.00941 0.02102 0.03043 -3.13308 D15 3.10948 0.00011 0.01243 0.01912 0.03155 3.14103 D16 -0.03065 0.00009 0.01170 0.02310 0.03480 0.00415 D17 -3.13855 -0.00012 0.00064 0.00699 0.00763 -3.13092 D18 -0.00056 0.00008 0.00156 0.00646 0.00802 0.00746 D19 0.01203 -0.00026 -0.00171 0.00484 0.00313 0.01516 D20 -3.13317 -0.00006 -0.00079 0.00431 0.00352 -3.12965 D21 0.01668 0.00000 -0.00737 -0.01210 -0.01947 -0.00278 D22 -3.12244 -0.00001 -0.00618 -0.01204 -0.01822 -3.14066 D23 -3.12633 0.00003 -0.00666 -0.01597 -0.02263 3.13422 D24 0.01773 0.00002 -0.00548 -0.01591 -0.02138 -0.00365 D25 3.13912 -0.00001 0.00594 -0.00794 -0.00199 3.13713 D26 -0.01495 0.00044 0.00381 0.00396 0.00776 -0.00719 D27 -0.00097 -0.00004 0.00519 -0.00384 0.00136 0.00039 D28 3.12814 0.00041 0.00306 0.00805 0.01111 3.13925 D29 -0.00163 0.00002 0.00016 0.00111 0.00127 -0.00035 D30 -3.14106 -0.00001 0.00147 -0.00075 0.00072 -3.14034 D31 3.13737 0.00003 -0.00108 0.00105 -0.00004 3.13733 D32 -0.00206 0.00000 0.00023 -0.00081 -0.00059 -0.00265 D33 -2.02147 0.00006 0.25155 -0.00770 0.24385 -1.77762 D34 1.10885 0.00047 0.24962 0.00304 0.25266 1.36151 D35 -2.28600 0.00017 -0.00110 0.01598 0.01488 -2.27113 D36 0.50940 0.00040 -0.02996 0.05556 0.02560 0.53500 Item Value Threshold Converged? Maximum Force 0.001003 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.957325 0.001800 NO RMS Displacement 0.231958 0.001200 NO Predicted change in Energy=-1.242179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.024282 -1.178160 0.138792 2 6 0 2.013345 -1.393950 1.002223 3 6 0 0.921588 -0.422042 1.190414 4 6 0 0.977446 0.826008 0.382614 5 6 0 2.116582 0.980197 -0.539119 6 6 0 3.077022 0.043186 -0.655926 7 1 0 -0.896574 -0.008471 2.238829 8 1 0 3.830625 -1.897311 0.003670 9 1 0 1.961598 -2.302261 1.601935 10 6 0 -0.065662 -0.677526 2.065035 11 6 0 0.047310 1.791097 0.471896 12 1 0 2.144746 1.899785 -1.123632 13 1 0 3.917964 0.160594 -1.336989 14 1 0 0.077745 2.703345 -0.105370 15 8 0 -3.897212 0.301525 -2.707588 16 16 0 -3.280040 0.242064 -1.447344 17 8 0 -3.139791 1.039192 -0.297634 18 1 0 -0.812444 1.737225 1.126663 19 1 0 -0.112328 -1.573223 2.664393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346876 0.000000 3 C 2.469605 1.473755 0.000000 4 C 2.875009 2.526899 1.487714 0.000000 5 C 2.437619 2.832484 2.526968 1.473430 0.000000 6 C 1.458096 2.438489 2.875988 2.469736 1.346878 7 H 4.599070 3.452011 2.139142 2.766558 4.215871 8 H 1.088864 2.133773 3.470919 3.962411 3.393025 9 H 2.129247 1.089661 2.187736 3.498766 3.922073 10 C 3.675432 2.442356 1.343464 2.485805 3.780456 11 C 4.217797 3.780352 2.485682 1.343325 2.441638 12 H 3.441081 3.922399 3.498829 2.187318 1.089996 13 H 2.183771 3.393537 3.963017 3.470800 2.133852 14 H 4.879321 4.664883 3.487001 2.138220 2.704484 15 O 7.628789 7.181366 6.240096 5.795405 6.428729 16 S 6.654122 6.057792 5.005246 4.670752 5.522068 17 O 6.565282 5.845051 4.565556 4.178496 5.262248 18 H 4.918925 4.219576 2.770084 2.141876 3.453565 19 H 4.046364 2.704336 2.137010 3.485747 4.663741 6 7 8 9 10 6 C 0.000000 7 H 4.916477 0.000000 8 H 2.183693 5.559682 0.000000 9 H 3.441399 3.719711 2.492328 0.000000 10 C 4.218947 1.080858 4.573637 2.638940 0.000000 11 C 3.675096 2.692845 5.304438 4.658010 2.940230 12 H 2.129518 4.919066 4.304757 5.011930 4.657899 13 H 1.088492 5.999569 2.457635 4.304684 5.305232 14 H 4.046631 3.714635 5.938185 5.614257 4.020138 15 O 7.274338 5.793700 8.479697 7.725111 6.198164 16 S 6.409223 4.396765 7.565972 6.576204 4.849194 17 O 6.306281 3.544469 7.569712 6.387319 4.240236 18 H 4.601667 2.071580 6.002421 4.923275 2.696154 19 H 4.879472 1.801277 4.767741 2.441614 1.078741 11 12 13 14 15 11 C 0.000000 12 H 2.637567 0.000000 13 H 4.573026 2.492911 0.000000 14 H 1.079981 2.440299 4.767572 0.000000 15 O 5.280832 6.447372 7.935702 5.323585 0.000000 16 S 4.141768 5.681649 7.199311 4.374188 1.404511 17 O 3.363800 5.417493 7.187774 3.627521 2.631675 18 H 1.082034 3.719573 5.561664 1.801036 5.126256 19 H 4.018853 5.612958 5.938049 5.098701 6.833609 16 17 18 19 16 S 0.000000 17 O 1.406029 0.000000 18 H 3.866530 2.816455 0.000000 19 H 5.498732 4.976329 3.716698 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.416082 0.392462 -1.065652 2 6 0 2.772040 -0.786138 -0.964727 3 6 0 1.666977 -0.997129 -0.012744 4 6 0 1.283517 0.154303 0.847754 5 6 0 2.038280 1.407248 0.670395 6 6 0 3.037697 1.522259 -0.225160 7 1 0 0.233271 -2.402266 0.726178 8 1 0 4.233667 0.544459 -1.768558 9 1 0 3.044442 -1.638294 -1.586811 10 6 0 1.054429 -2.190848 0.055911 11 6 0 0.299758 0.083441 1.759740 12 1 0 1.746931 2.241800 1.308147 13 1 0 3.594171 2.448978 -0.352993 14 1 0 0.013890 0.909943 2.393406 15 8 0 -4.187436 0.982958 -0.875246 16 16 0 -3.202109 0.076032 -0.451847 17 8 0 -2.822950 -0.607080 0.717133 18 1 0 -0.291862 -0.805125 1.936474 19 1 0 1.329657 -3.036621 -0.554498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6605877 0.3711329 0.3549506 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 309.2226107642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998188 0.055889 -0.006981 0.021182 Ang= 6.90 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) = -0.139147880810E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9996 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 -0.000013813 -0.000144849 -0.000013163 2 6 -0.000009102 0.000332998 -0.000124677 3 6 0.000433706 0.000252353 -0.000085673 4 6 0.000181291 -0.000310681 0.000093531 5 6 0.000035027 -0.000121380 0.000059939 6 6 -0.000117582 0.000067699 0.000090686 7 1 -0.000034592 0.000186765 0.000279288 8 1 -0.000060221 0.000058339 -0.000029796 9 1 -0.000025012 -0.000033400 0.000144887 10 6 -0.000233396 -0.000133240 -0.000587350 11 6 0.000489414 0.000035784 -0.000238958 12 1 -0.000033794 0.000006458 -0.000024396 13 1 0.000046204 -0.000010398 0.000010318 14 1 -0.000144080 -0.000157353 0.000206926 15 8 -0.000020776 0.000249666 0.000034088 16 16 0.000428236 -0.000046692 0.000765874 17 8 -0.000124922 -0.000106166 -0.000328303 18 1 -0.000726575 0.000001631 -0.000329947 19 1 -0.000070011 -0.000127535 0.000076726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765874 RMS 0.000236130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000809846 RMS 0.000214613 Search for a local minimum. Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 15 16 DE= -1.90D-04 DEPred=-1.24D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D-01 1.1172D+00 Trust test= 1.53D+00 RLast= 3.72D-01 DXMaxT set to 5.05D-01 ITU= 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00004 0.00087 0.00290 0.01002 0.01519 Eigenvalues --- 0.01643 0.01832 0.01947 0.02008 0.02118 Eigenvalues --- 0.02253 0.02412 0.02492 0.02729 0.03077 Eigenvalues --- 0.03300 0.04379 0.05591 0.11853 0.15854 Eigenvalues --- 0.15937 0.16000 0.16002 0.16003 0.16010 Eigenvalues --- 0.16043 0.16137 0.21644 0.22013 0.22439 Eigenvalues --- 0.24460 0.25005 0.25294 0.34140 0.34650 Eigenvalues --- 0.34754 0.34834 0.34936 0.35012 0.35530 Eigenvalues --- 0.35710 0.35855 0.35884 0.36546 0.37565 Eigenvalues --- 0.52885 0.54748 0.56026 0.57770 1.05859 Eigenvalues --- 1.12990 Eigenvalue 1 is 4.43D-05 Eigenvector: D34 D33 D36 A27 R19 1 0.62642 0.62541 -0.27485 0.21033 0.16651 D16 D14 D15 D13 D23 1 0.09845 0.09358 0.08824 0.08337 -0.06955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.03200470D-05. DidBck=T Rises=F En-DIIS coefs: 0.60748 0.00000 0.00000 0.00000 0.39252 Iteration 1 RMS(Cart)= 0.34506206 RMS(Int)= 0.36652333 Iteration 2 RMS(Cart)= 0.29608355 RMS(Int)= 0.32545296 Iteration 3 RMS(Cart)= 0.20369655 RMS(Int)= 0.28997805 Iteration 4 RMS(Cart)= 0.17024395 RMS(Int)= 0.25798990 Iteration 5 RMS(Cart)= 0.13389589 RMS(Int)= 0.22788244 Iteration 6 RMS(Cart)= 0.12248443 RMS(Int)= 0.19672350 Iteration 7 RMS(Cart)= 0.12507864 RMS(Int)= 0.16544816 Iteration 8 RMS(Cart)= 0.11867010 RMS(Int)= 0.13412764 Iteration 9 RMS(Cart)= 0.11442549 RMS(Int)= 0.10291242 Iteration 10 RMS(Cart)= 0.11193463 RMS(Int)= 0.07174209 Iteration 11 RMS(Cart)= 0.11058139 RMS(Int)= 0.04065628 Iteration 12 RMS(Cart)= 0.11052808 RMS(Int)= 0.01050465 Iteration 13 RMS(Cart)= 0.03532045 RMS(Int)= 0.00310579 Iteration 14 RMS(Cart)= 0.00107215 RMS(Int)= 0.00307961 Iteration 15 RMS(Cart)= 0.00000092 RMS(Int)= 0.00307961 Iteration 1 RMS(Cart)= 0.34024154 RMS(Int)= 0.32590678 Iteration 2 RMS(Cart)= 0.27323034 RMS(Int)= 0.28680393 Iteration 3 RMS(Cart)= 0.20095785 RMS(Int)= 0.25186942 Iteration 4 RMS(Cart)= 0.17400053 RMS(Int)= 0.22053978 Iteration 5 RMS(Cart)= 0.13761904 RMS(Int)= 0.18915194 Iteration 6 RMS(Cart)= 0.14082511 RMS(Int)= 0.15793773 Iteration 7 RMS(Cart)= 0.13562778 RMS(Int)= 0.12663661 Iteration 8 RMS(Cart)= 0.13088683 RMS(Int)= 0.09542331 Iteration 9 RMS(Cart)= 0.12763712 RMS(Int)= 0.06427284 Iteration 10 RMS(Cart)= 0.12531156 RMS(Int)= 0.03324964 Iteration 11 RMS(Cart)= 0.12429536 RMS(Int)= 0.00551834 Iteration 12 RMS(Cart)= 0.01557601 RMS(Int)= 0.00246712 Iteration 13 RMS(Cart)= 0.00013880 RMS(Int)= 0.00246671 Iteration 14 RMS(Cart)= 0.00000001 RMS(Int)= 0.00246671 ITry= 2 IFail=0 DXMaxC= 6.63D+00 DCOld= 7.05D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.33367278 RMS(Int)= 0.28567517 Iteration 2 RMS(Cart)= 0.25218941 RMS(Int)= 0.24819184 Iteration 3 RMS(Cart)= 0.19946406 RMS(Int)= 0.21433623 Iteration 4 RMS(Cart)= 0.16551132 RMS(Int)= 0.18263861 Iteration 5 RMS(Cart)= 0.15499469 RMS(Int)= 0.15134128 Iteration 6 RMS(Cart)= 0.15215291 RMS(Int)= 0.12005726 Iteration 7 RMS(Cart)= 0.14723833 RMS(Int)= 0.08882993 Iteration 8 RMS(Cart)= 0.14364247 RMS(Int)= 0.05770119 Iteration 9 RMS(Cart)= 0.14057907 RMS(Int)= 0.02677585 Iteration 10 RMS(Cart)= 0.11692863 RMS(Int)= 0.00403326 Iteration 11 RMS(Cart)= 0.01098932 RMS(Int)= 0.00192249 Iteration 12 RMS(Cart)= 0.00004717 RMS(Int)= 0.00192243 Iteration 13 RMS(Cart)= 0.00000000 RMS(Int)= 0.00192243 ITry= 3 IFail=0 DXMaxC= 6.03D+00 DCOld= 6.63D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.32290355 RMS(Int)= 0.24589142 Iteration 2 RMS(Cart)= 0.23600518 RMS(Int)= 0.20980247 Iteration 3 RMS(Cart)= 0.20359735 RMS(Int)= 0.17702392 Iteration 4 RMS(Cart)= 0.16470055 RMS(Int)= 0.14541315 Iteration 5 RMS(Cart)= 0.16595899 RMS(Int)= 0.11418807 Iteration 6 RMS(Cart)= 0.16203431 RMS(Int)= 0.08300193 Iteration 7 RMS(Cart)= 0.15904347 RMS(Int)= 0.05188925 Iteration 8 RMS(Cart)= 0.15588676 RMS(Int)= 0.02110026 Iteration 9 RMS(Cart)= 0.10048658 RMS(Int)= 0.00268210 Iteration 10 RMS(Cart)= 0.00709400 RMS(Int)= 0.00144629 Iteration 11 RMS(Cart)= 0.00001782 RMS(Int)= 0.00144628 Iteration 12 RMS(Cart)= 0.00000000 RMS(Int)= 0.00144628 ITry= 4 IFail=0 DXMaxC= 5.28D+00 DCOld= 6.03D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.30933357 RMS(Int)= 0.20645057 Iteration 2 RMS(Cart)= 0.22378386 RMS(Int)= 0.17167776 Iteration 3 RMS(Cart)= 0.18846049 RMS(Int)= 0.13943386 Iteration 4 RMS(Cart)= 0.17676218 RMS(Int)= 0.10811635 Iteration 5 RMS(Cart)= 0.17464544 RMS(Int)= 0.07693940 Iteration 6 RMS(Cart)= 0.17237588 RMS(Int)= 0.04586200 Iteration 7 RMS(Cart)= 0.17013256 RMS(Int)= 0.01530569 Iteration 8 RMS(Cart)= 0.07711272 RMS(Int)= 0.00155502 Iteration 9 RMS(Cart)= 0.00358822 RMS(Int)= 0.00103785 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00103784 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103784 ITry= 5 IFail=0 DXMaxC= 4.44D+00 DCOld= 5.28D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.29048659 RMS(Int)= 0.16754838 Iteration 2 RMS(Cart)= 0.22209955 RMS(Int)= 0.13400226 Iteration 3 RMS(Cart)= 0.18327118 RMS(Int)= 0.10221097 Iteration 4 RMS(Cart)= 0.18416947 RMS(Int)= 0.07101509 Iteration 5 RMS(Cart)= 0.18292297 RMS(Int)= 0.03996377 Iteration 6 RMS(Cart)= 0.18200703 RMS(Int)= 0.00992068 Iteration 7 RMS(Cart)= 0.04928812 RMS(Int)= 0.00081305 Iteration 8 RMS(Cart)= 0.00128498 RMS(Int)= 0.00069675 Iteration 9 RMS(Cart)= 0.00000056 RMS(Int)= 0.00069675 ITry= 6 IFail=0 DXMaxC= 3.57D+00 DCOld= 4.44D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.26513759 RMS(Int)= 0.12930635 Iteration 2 RMS(Cart)= 0.20072506 RMS(Int)= 0.09642707 Iteration 3 RMS(Cart)= 0.19004600 RMS(Int)= 0.06513747 Iteration 4 RMS(Cart)= 0.19046997 RMS(Int)= 0.03410515 Iteration 5 RMS(Cart)= 0.19084815 RMS(Int)= 0.00569684 Iteration 6 RMS(Cart)= 0.01871589 RMS(Int)= 0.00042602 Iteration 7 RMS(Cart)= 0.00019837 RMS(Int)= 0.00042270 Iteration 8 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042270 ITry= 7 IFail=0 DXMaxC= 2.99D+00 DCOld= 3.57D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54523 -0.00009 0.00008 -0.00018 0.00025 2.54547 R2 2.75540 -0.00004 -0.00003 -0.00085 0.00007 2.75547 R3 2.05766 -0.00008 -0.00007 0.00249 0.00093 2.05859 R4 2.78499 -0.00024 -0.00028 0.00069 -0.00019 2.78481 R5 2.05916 0.00011 0.00017 -0.00312 -0.00108 2.05808 R6 2.81137 -0.00048 -0.00050 0.00508 0.00109 2.81246 R7 2.53878 0.00011 0.00033 -0.00200 -0.00047 2.53831 R8 2.78438 -0.00009 -0.00011 -0.00186 -0.00107 2.78330 R9 2.53852 0.00006 -0.00002 0.00164 0.00063 2.53915 R10 2.54523 -0.00008 0.00001 -0.00018 0.00015 2.54538 R11 2.05979 0.00002 0.00005 0.00086 0.00040 2.06019 R12 2.05695 0.00003 0.00008 -0.00079 -0.00023 2.05672 R13 2.04253 0.00019 0.00019 0.00176 0.00090 2.04342 R14 2.03852 0.00015 0.00018 -0.00421 -0.00150 2.03702 R15 2.04087 -0.00025 -0.00015 0.00337 0.00120 2.04206 R16 2.04475 0.00043 0.00077 -0.00494 -0.00120 2.04355 R17 2.65414 -0.00001 -0.00102 0.00958 0.00281 2.65695 R18 2.65701 -0.00081 -0.00175 0.01820 0.00553 2.66254 R19 5.32233 -0.00050 -0.00434 0.51963 0.20351 5.52584 A1 2.10686 -0.00008 -0.00010 0.00336 0.00081 2.10767 A2 2.12889 0.00007 0.00010 -0.00284 -0.00082 2.12806 A3 2.04744 0.00001 0.00000 -0.00051 0.00001 2.04745 A4 2.13203 0.00002 -0.00007 -0.00152 -0.00175 2.13028 A5 2.12001 0.00006 0.00002 -0.00134 0.00000 2.12001 A6 2.03115 -0.00008 0.00005 0.00288 0.00172 2.03287 A7 2.04439 0.00007 0.00008 -0.00223 -0.00263 2.04176 A8 2.09682 0.00010 0.00006 0.00250 0.00194 2.09876 A9 2.14196 -0.00017 -0.00014 -0.00016 0.00067 2.14264 A10 2.04484 0.00004 0.00006 0.00068 -0.00152 2.04332 A11 2.14196 -0.00028 0.00006 -0.00421 -0.00073 2.14123 A12 2.09638 0.00024 -0.00012 0.00336 0.00212 2.09850 A13 2.13264 -0.00005 -0.00016 0.00051 -0.00108 2.13156 A14 2.03055 0.00000 0.00006 -0.00007 0.00059 2.03114 A15 2.11999 0.00005 0.00010 -0.00050 0.00045 2.12044 A16 2.10560 -0.00001 0.00004 -0.00199 -0.00122 2.10438 A17 2.04803 -0.00002 -0.00006 0.00240 0.00113 2.04915 A18 2.12956 0.00003 0.00002 -0.00041 0.00009 2.12965 A19 2.15542 0.00008 0.00013 -0.00849 -0.00326 2.15216 A20 2.15484 0.00001 -0.00004 0.00161 0.00061 2.15545 A21 1.97292 -0.00009 -0.00011 0.00681 0.00262 1.97555 A22 2.15533 0.00017 0.00009 -0.01439 -0.00566 2.14967 A23 2.15870 -0.00001 0.00099 -0.02657 -0.00964 2.14907 A24 1.96914 -0.00016 -0.00109 0.04098 0.01530 1.98444 A25 2.42422 -0.00064 0.00533 -0.03686 -0.00942 2.41481 A26 2.26068 -0.00065 0.00236 0.09435 0.04010 2.30079 A27 1.94218 0.00077 -0.02958 0.83781 0.30555 2.24773 D1 -0.00129 0.00001 0.00019 0.00011 0.00027 -0.00103 D2 3.14131 0.00000 0.00190 -0.02794 -0.00923 3.13209 D3 3.13920 0.00002 -0.00024 0.01378 0.00527 -3.13872 D4 -0.00138 0.00001 0.00147 -0.01427 -0.00422 -0.00560 D5 0.00251 -0.00001 -0.00497 0.12275 0.04412 0.04663 D6 -3.14062 0.00000 -0.00544 0.12430 0.04427 -3.09635 D7 -3.13803 -0.00002 -0.00455 0.10971 0.03934 -3.09869 D8 0.00202 -0.00001 -0.00502 0.11125 0.03949 0.04152 D9 -0.00188 -0.00003 0.00919 -0.24218 -0.08762 -0.08949 D10 -3.13923 -0.00013 0.00821 -0.26835 -0.09910 3.04485 D11 3.13875 -0.00002 0.00756 -0.21548 -0.07857 3.06018 D12 0.00139 -0.00012 0.00658 -0.24165 -0.09005 -0.08866 D13 0.00379 0.00004 -0.01363 0.35690 0.12910 0.13289 D14 -3.13308 -0.00002 -0.01674 0.39783 0.14237 -2.99071 D15 3.14103 0.00014 -0.01263 0.38382 0.14090 -3.00126 D16 0.00415 0.00008 -0.01573 0.42474 0.15417 0.15832 D17 -3.13092 -0.00018 -0.00946 0.11264 0.03562 -3.09529 D18 0.00746 0.00002 -0.00441 0.08623 0.03011 0.03757 D19 0.01516 -0.00028 -0.01049 0.08496 0.02346 0.03862 D20 -3.12965 -0.00009 -0.00545 0.05855 0.01795 -3.11170 D21 -0.00278 -0.00004 0.00967 -0.25545 -0.09247 -0.09525 D22 -3.14066 -0.00004 0.00897 -0.23684 -0.08574 3.05679 D23 3.13422 0.00001 0.01269 -0.29527 -0.10541 3.02882 D24 -0.00365 0.00002 0.01199 -0.27666 -0.09868 -0.10233 D25 3.13713 0.00017 0.00638 0.00026 0.00646 -3.13960 D26 -0.00719 0.00027 0.00394 0.00931 0.00764 0.00045 D27 0.00039 0.00010 0.00318 0.04236 0.02015 0.02054 D28 3.13925 0.00021 0.00075 0.05141 0.02133 -3.12260 D29 -0.00035 0.00003 -0.00030 0.01379 0.00521 0.00486 D30 -3.14034 0.00002 0.00019 0.01217 0.00506 -3.13528 D31 3.13733 0.00002 0.00043 -0.00575 -0.00186 3.13548 D32 -0.00265 0.00002 0.00093 -0.00737 -0.00201 -0.00466 D33 -1.77762 0.00021 0.05671 2.37765 1.00777 -0.76985 D34 1.36151 0.00031 0.05451 2.38578 1.00883 2.37033 D35 -2.27113 0.00013 -0.00972 0.16459 0.05612 -2.21501 D36 0.53500 0.00014 0.05484 -0.81891 -0.27272 0.26228 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 2.992863 0.001800 NO RMS Displacement 0.908245 0.001200 NO Predicted change in Energy=-5.772720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784813 -1.245016 0.130296 2 6 0 1.537870 -1.358587 0.626944 3 6 0 0.613170 -0.212817 0.688597 4 6 0 1.153751 1.113746 0.284859 5 6 0 2.504575 1.136832 -0.301708 6 6 0 3.273426 0.033185 -0.373297 7 1 0 -1.388322 0.407186 1.110990 8 1 0 3.465771 -2.094005 0.083283 9 1 0 1.158124 -2.309494 0.998001 10 6 0 -0.657427 -0.389366 1.086896 11 6 0 0.470574 2.258109 0.455518 12 1 0 2.856945 2.101153 -0.668406 13 1 0 4.273648 0.053499 -0.801891 14 1 0 0.854685 3.225081 0.163712 15 8 0 -3.678951 -1.282229 -1.269850 16 16 0 -2.929113 -0.688906 -0.239056 17 8 0 -2.817341 0.564726 0.394241 18 1 0 -0.515988 2.297363 0.896626 19 1 0 -1.054006 -1.339184 1.407108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.468434 1.473655 0.000000 4 C 2.871935 2.525272 1.488288 0.000000 5 C 2.436875 2.832672 2.525801 1.472861 0.000000 6 C 1.458131 2.439193 2.874909 2.468564 1.346958 7 H 4.594191 3.451790 2.137472 2.764752 4.205086 8 H 1.089356 2.133825 3.470246 3.959260 3.392702 9 H 2.128884 1.089090 2.188324 3.496736 3.921650 10 C 3.673723 2.443415 1.343216 2.486559 3.775680 11 C 4.211099 3.774784 2.485988 1.343660 2.442911 12 H 3.440926 3.922715 3.497205 2.187364 1.090205 13 H 2.184432 3.394118 3.961260 3.469713 2.133873 14 H 4.869114 4.657396 3.486112 2.135849 2.701765 15 O 6.613776 5.551475 4.837505 5.613628 6.710078 16 S 5.752793 4.599170 3.692555 4.493753 5.732557 17 O 5.893128 4.766670 3.529819 4.010356 5.397633 18 H 4.902142 4.202027 2.760304 2.136173 3.450599 19 H 4.046684 2.706817 2.136454 3.485757 4.659851 6 7 8 9 10 6 C 0.000000 7 H 4.906616 0.000000 8 H 2.184124 5.556470 0.000000 9 H 3.441382 3.725252 2.491663 0.000000 10 C 4.214537 1.081333 4.573161 2.644054 0.000000 11 C 3.673309 2.703896 5.296288 4.650808 2.946209 12 H 2.130032 4.904903 4.305236 5.011658 4.651299 13 H 1.088370 5.986828 2.459263 4.304630 5.298976 14 H 4.040654 3.724104 5.925953 5.605322 4.025292 15 O 7.132297 3.710728 7.316898 5.440194 3.934598 16 S 6.245873 2.323377 6.555360 4.567507 2.647343 17 O 6.161907 1.606438 6.829572 4.942670 2.460749 18 H 4.593350 2.092770 5.983314 4.902659 2.697169 19 H 4.876465 1.802571 4.769765 2.449977 1.077945 11 12 13 14 15 11 C 0.000000 12 H 2.642463 0.000000 13 H 4.572171 2.493542 0.000000 14 H 1.080614 2.442270 4.762418 0.000000 15 O 5.720965 7.384236 8.077560 6.551702 0.000000 16 S 4.552494 6.437953 7.262762 5.458814 1.405997 17 O 3.698876 5.973889 7.209314 4.540309 2.631125 18 H 1.081398 3.723507 5.555222 1.810129 5.245135 19 H 4.021242 5.607069 5.933224 5.101142 3.749624 16 17 18 19 16 S 0.000000 17 O 1.408955 0.000000 18 H 4.003842 2.924149 0.000000 19 H 2.578515 2.785700 3.711406 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.818580 -1.562859 -0.005105 2 6 0 1.603072 -1.459683 0.566139 3 6 0 0.842451 -0.197499 0.563993 4 6 0 1.524181 1.000824 0.003397 5 6 0 2.824658 0.786070 -0.653840 6 6 0 3.435974 -0.414170 -0.657396 7 1 0 -1.028314 0.725709 1.029521 8 1 0 3.377917 -2.497653 -0.004609 9 1 0 1.127459 -2.312346 1.048709 10 6 0 -0.411200 -0.162106 1.044966 11 6 0 1.009492 2.238478 0.096820 12 1 0 3.275236 1.656098 -1.131937 13 1 0 4.399716 -0.569491 -1.138670 14 1 0 1.496763 3.113554 -0.308809 15 8 0 -3.672697 -0.843123 -1.047859 16 16 0 -2.785167 -0.267098 -0.121948 17 8 0 -2.468623 1.011563 0.378032 18 1 0 0.067887 2.451828 0.583939 19 1 0 -0.906682 -1.015989 1.477801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9568800 0.4676152 0.4137032 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 320.5935173246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.735216 0.671197 0.014166 0.093551 Ang= 85.35 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) = 0.113546059096E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091636 -0.000605523 -0.000288093 2 6 0.000455367 0.000273897 -0.000764589 3 6 0.001579330 -0.000740986 0.000281232 4 6 -0.000318705 -0.000724135 0.000386151 5 6 0.000348657 -0.000010495 -0.000229075 6 6 -0.000147529 0.000188747 0.000251550 7 1 0.021843174 0.013461401 0.021328735 8 1 -0.000060464 0.000251021 -0.000004239 9 1 0.000004790 0.000002426 0.000350167 10 6 0.023699118 -0.010852786 0.004679249 11 6 0.000887280 -0.000815097 -0.000694213 12 1 -0.000071597 -0.000031194 -0.000082772 13 1 0.000074375 -0.000068121 0.000067118 14 1 -0.000772391 -0.000207821 0.000539287 15 8 0.001078869 0.000933152 0.000962373 16 16 -0.019387797 -0.011544812 -0.017133252 17 8 -0.031514408 0.011161316 -0.012657846 18 1 -0.000795566 0.000705471 -0.000038320 19 1 0.003005860 -0.001376462 0.003046535 ------------------------------------------------------------------- Cartesian Forces: Max 0.031514408 RMS 0.008301500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104812888 RMS 0.029527364 Search for a local minimum. Step number 17 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 17 11 DE= 2.53D-02 DEPred=-5.77D-04 R=-4.38D+01 Trust test=-4.38D+01 RLast= 1.03D+00 DXMaxT set to 2.52D-01 ITU= -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87802. Iteration 1 RMS(Cart)= 0.29552581 RMS(Int)= 0.05328116 Iteration 2 RMS(Cart)= 0.17147283 RMS(Int)= 0.01941754 Iteration 3 RMS(Cart)= 0.12339646 RMS(Int)= 0.00191446 Iteration 4 RMS(Cart)= 0.00368809 RMS(Int)= 0.00005572 Iteration 5 RMS(Cart)= 0.00000381 RMS(Int)= 0.00005571 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54547 -0.00481 -0.00008 0.00000 -0.00011 2.54536 R2 2.75547 -0.00565 -0.00045 0.00000 -0.00051 2.75496 R3 2.05859 -0.00023 -0.00081 0.00000 -0.00081 2.05777 R4 2.78481 0.00087 -0.00081 0.00000 -0.00079 2.78402 R5 2.05808 0.00012 0.00109 0.00000 0.00109 2.05917 R6 2.81246 -0.00619 -0.00220 0.00000 -0.00214 2.81031 R7 2.53831 -0.03747 0.00097 0.00000 0.00097 2.53928 R8 2.78330 0.00535 0.00062 0.00000 0.00065 2.78396 R9 2.53915 0.02219 -0.00031 0.00000 -0.00031 2.53884 R10 2.54538 -0.00058 -0.00015 0.00000 -0.00018 2.54520 R11 2.06019 -0.00002 -0.00024 0.00000 -0.00024 2.05995 R12 2.05672 0.00004 0.00035 0.00000 0.00035 2.05707 R13 2.04342 -0.00437 0.00000 0.00000 0.00000 2.04342 R14 2.03702 0.00101 0.00144 0.00000 0.00144 2.03847 R15 2.04206 -0.00061 -0.00119 0.00000 -0.00119 2.04088 R16 2.04355 0.03445 0.00248 0.00000 0.00248 2.04603 R17 2.65695 -0.00167 -0.00565 0.00000 -0.00565 2.65129 R18 2.66254 0.01816 -0.00941 0.00000 -0.00941 2.65313 R19 5.52584 0.04384 -0.08823 0.00000 -0.08823 5.43761 A1 2.10767 -0.00470 -0.00064 0.00000 -0.00058 2.10709 A2 2.12806 0.00247 0.00060 0.00000 0.00057 2.12863 A3 2.04745 0.00226 0.00004 0.00000 0.00001 2.04746 A4 2.13028 0.00193 0.00119 0.00000 0.00133 2.13161 A5 2.12001 -0.00079 -0.00023 0.00000 -0.00030 2.11971 A6 2.03287 -0.00109 -0.00094 0.00000 -0.00100 2.03187 A7 2.04176 0.00999 0.00270 0.00000 0.00294 2.04470 A8 2.09876 -0.00430 -0.00144 0.00000 -0.00156 2.09720 A9 2.14264 -0.00557 -0.00124 0.00000 -0.00135 2.14128 A10 2.04332 -0.01550 0.00162 0.00000 0.00187 2.04519 A11 2.14123 0.05017 0.00060 0.00000 0.00049 2.14171 A12 2.09850 -0.03481 -0.00210 0.00000 -0.00221 2.09628 A13 2.13156 0.01035 0.00052 0.00000 0.00066 2.13223 A14 2.03114 -0.00521 -0.00017 0.00000 -0.00024 2.03090 A15 2.12044 -0.00507 -0.00032 0.00000 -0.00039 2.12005 A16 2.10438 -0.00023 0.00108 0.00000 0.00114 2.10552 A17 2.04915 0.00003 -0.00094 0.00000 -0.00097 2.04819 A18 2.12965 0.00021 -0.00015 0.00000 -0.00018 2.12947 A19 2.15216 -0.02039 0.00220 0.00000 0.00220 2.15436 A20 2.15545 0.00746 -0.00067 0.00000 -0.00066 2.15479 A21 1.97555 0.01312 -0.00153 0.00000 -0.00153 1.97402 A22 2.14967 -0.05051 0.00320 0.00000 0.00320 2.15288 A23 2.14907 0.10266 0.00921 0.00000 0.00921 2.15828 A24 1.98444 -0.05217 -0.01243 0.00000 -0.01243 1.97202 A25 2.41481 -0.00039 0.02804 0.00000 0.02804 2.44284 A26 2.30079 0.04025 -0.00466 0.00000 -0.00466 2.29613 A27 2.24773 0.07737 -0.25751 0.00000 -0.25751 1.99022 D1 -0.00103 0.00359 -0.00157 0.00000 -0.00157 -0.00260 D2 3.13209 0.01135 0.00910 0.00000 0.00910 3.14119 D3 -3.13872 -0.00303 -0.00396 0.00000 -0.00396 3.14050 D4 -0.00560 0.00473 0.00671 0.00000 0.00671 0.00110 D5 0.04663 -0.00632 -0.04193 0.00000 -0.04193 0.00470 D6 -3.09635 -0.00450 -0.04459 0.00000 -0.04460 -3.14095 D7 -3.09869 0.00000 -0.03964 0.00000 -0.03964 -3.13833 D8 0.04152 0.00182 -0.04231 0.00000 -0.04231 -0.00079 D9 -0.08949 0.00694 0.08531 0.00000 0.08531 -0.00418 D10 3.04485 0.02411 0.09052 0.00000 0.09052 3.13538 D11 3.06018 -0.00045 0.07515 0.00000 0.07514 3.13532 D12 -0.08866 0.01671 0.08036 0.00000 0.08035 -0.00831 D13 0.13289 -0.01667 -0.12418 0.00000 -0.12418 0.00871 D14 -2.99071 -0.00725 -0.14247 0.00000 -0.14247 -3.13318 D15 -3.00126 -0.03431 -0.12953 0.00000 -0.12953 -3.13079 D16 0.15832 -0.02489 -0.14782 0.00000 -0.14782 0.01050 D17 -3.09529 -0.03361 -0.05068 0.00000 -0.05068 3.13721 D18 0.03757 -0.00630 -0.03464 0.00000 -0.03464 0.00292 D19 0.03862 -0.01536 -0.04515 0.00000 -0.04515 -0.00653 D20 -3.11170 0.01196 -0.02912 0.00000 -0.02911 -3.14082 D21 -0.09525 0.01500 0.08818 0.00000 0.08818 -0.00707 D22 3.05679 0.00774 0.08279 0.00000 0.08279 3.13958 D23 3.02882 0.00675 0.10599 0.00000 0.10600 3.13481 D24 -0.10233 -0.00051 0.10060 0.00000 0.10060 -0.00173 D25 -3.13960 -0.05280 0.01182 0.00000 0.01182 -3.12778 D26 0.00045 -0.06642 0.00838 0.00000 0.00838 0.00883 D27 0.02054 -0.04333 -0.00703 0.00000 -0.00703 0.01351 D28 -3.12260 -0.05695 -0.01046 0.00000 -0.01047 -3.13306 D29 0.00486 -0.00312 -0.00447 0.00000 -0.00447 0.00039 D30 -3.13528 -0.00503 -0.00167 0.00000 -0.00168 -3.13696 D31 3.13548 0.00451 0.00120 0.00000 0.00120 3.13667 D32 -0.00466 0.00260 0.00399 0.00000 0.00399 -0.00067 D33 -0.76985 -0.09235 -0.49432 0.00000 -0.49432 -1.26417 D34 2.37033 -0.10481 -0.49743 0.00000 -0.49743 1.87290 D35 -2.21501 0.00065 -0.06387 0.00000 -0.06387 -2.27888 D36 0.26228 -0.02417 0.30093 0.00000 0.30093 0.56321 Item Value Threshold Converged? Maximum Force 0.104813 0.000450 NO RMS Force 0.029527 0.000300 NO Maximum Displacement 1.737642 0.001800 NO RMS Displacement 0.475766 0.001200 NO Predicted change in Energy=-2.421020D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.756919 -1.278801 0.111680 2 6 0 1.629303 -1.385326 0.840650 3 6 0 0.702218 -0.254444 1.019676 4 6 0 1.063069 1.029635 0.361986 5 6 0 2.310540 1.057316 -0.421203 6 6 0 3.106569 -0.022591 -0.540272 7 1 0 -1.129834 0.387252 1.918520 8 1 0 3.440744 -2.116255 -0.017999 9 1 0 1.356361 -2.318524 1.332601 10 6 0 -0.415605 -0.406872 1.749634 11 6 0 0.303877 2.133763 0.459474 12 1 0 2.561132 2.004476 -0.899075 13 1 0 4.029986 0.001945 -1.116166 14 1 0 0.549570 3.067822 -0.023784 15 8 0 -3.393746 -0.850963 -2.189371 16 16 0 -2.847150 -0.392092 -0.981442 17 8 0 -2.810509 0.766767 -0.189700 18 1 0 -0.618137 2.180058 1.025166 19 1 0 -0.689107 -1.331893 2.232487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468918 1.473238 0.000000 4 C 2.874136 2.526218 1.487154 0.000000 5 C 2.437347 2.832464 2.526568 1.473206 0.000000 6 C 1.457862 2.438505 2.875430 2.469239 1.346862 7 H 4.598614 3.452053 2.139184 2.764828 4.214198 8 H 1.088927 2.133741 3.470249 3.961610 3.392858 9 H 2.129139 1.089666 2.187750 3.498326 3.922063 10 C 3.675331 2.442391 1.343727 2.485075 3.779979 11 C 4.217105 3.779688 2.485163 1.343494 2.441522 12 H 3.440911 3.922462 3.498555 2.187415 1.090078 13 H 2.183716 3.393660 3.962524 3.470400 2.133841 14 H 4.876871 4.663003 3.485622 2.136985 2.702053 15 O 6.580923 5.890466 5.237436 5.468937 6.269515 16 S 5.778127 4.934082 4.076939 4.372175 5.386688 17 O 5.938975 5.040343 3.852884 3.921487 5.134506 18 H 4.918248 4.218649 2.769507 2.142367 3.453938 19 H 4.046695 2.704643 2.137193 3.485070 4.663505 6 7 8 9 10 6 C 0.000000 7 H 4.915358 0.000000 8 H 2.183546 5.559481 0.000000 9 H 3.441249 3.720980 2.491924 0.000000 10 C 4.218655 1.081332 4.573614 2.639734 0.000000 11 C 3.674839 2.689730 5.303826 4.657568 2.938877 12 H 2.129611 4.917061 4.304699 5.012004 4.657384 13 H 1.088556 5.998460 2.457631 4.304569 5.305019 14 H 4.044213 3.711927 5.935788 5.612791 4.018716 15 O 6.757205 4.851108 7.281900 6.092745 4.958054 16 S 5.981466 3.459239 6.590794 5.170633 3.656694 17 O 5.979783 2.722737 6.886179 5.403631 3.297577 18 H 4.601706 2.067382 6.001751 4.922438 2.694082 19 H 4.879511 1.802297 4.768184 2.442780 1.078710 11 12 13 14 15 11 C 0.000000 12 H 2.637721 0.000000 13 H 4.572874 2.492948 0.000000 14 H 1.079986 2.437872 4.765102 0.000000 15 O 5.440348 6.728965 7.549240 5.966271 0.000000 16 S 4.287791 5.916066 6.889733 4.942249 1.403004 17 O 3.462586 5.557847 6.945190 4.075845 2.637404 18 H 1.082710 3.720388 5.561882 1.803320 5.217695 19 H 4.017508 5.612673 5.938219 5.097311 5.205688 16 17 18 19 16 S 0.000000 17 O 1.403977 0.000000 18 H 3.951067 2.877461 0.000000 19 H 3.983681 3.843398 3.714359 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885465 -1.414277 -0.241433 2 6 0 1.950865 -1.340059 0.725664 3 6 0 1.118973 -0.139958 0.920967 4 6 0 1.354456 1.005864 0.002670 5 6 0 2.391311 0.838286 -1.030376 6 6 0 3.110617 -0.294399 -1.147269 7 1 0 -0.442961 0.741641 2.086838 8 1 0 3.499527 -2.302387 -0.382677 9 1 0 1.772498 -2.170016 1.408839 10 6 0 0.192920 -0.111489 1.894218 11 6 0 0.666738 2.156925 0.086791 12 1 0 2.551494 1.685518 -1.697316 13 1 0 3.879111 -0.413875 -1.908910 14 1 0 0.820581 2.990724 -0.582149 15 8 0 -3.613940 -0.957533 -1.167535 16 16 0 -2.794956 -0.357008 -0.199518 17 8 0 -2.548601 0.903182 0.368269 18 1 0 -0.100845 2.344670 0.826947 19 1 0 0.012152 -0.934711 2.567451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5847216 0.4563323 0.4364797 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 316.3234653698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.013974 0.999864 -0.004608 0.007465 Ang= 178.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999147 0.007309 -0.028974 -0.028506 Ang= 4.73 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) = -0.139196809822E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9996 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 -0.000194568 -0.000329680 -0.000151703 2 6 0.000146738 0.000001989 -0.000260305 3 6 -0.000034976 0.000057278 0.000301657 4 6 -0.000138440 -0.000066627 -0.000064115 5 6 0.000085965 -0.000169415 0.000028703 6 6 0.000161557 0.000221171 0.000141463 7 1 -0.000758379 0.000336888 -0.000337554 8 1 0.000045657 0.000073267 0.000044965 9 1 0.000019901 0.000043082 0.000157619 10 6 0.000960473 -0.000530447 0.000221932 11 6 0.000450315 0.000102282 0.000047392 12 1 -0.000062841 0.000033680 -0.000087282 13 1 -0.000022994 -0.000050099 -0.000062609 14 1 -0.000118845 0.000054354 0.000347889 15 8 -0.000418681 0.000375881 -0.000619417 16 16 0.000770478 -0.001093809 0.000272904 17 8 -0.000451034 0.001110289 0.000558393 18 1 -0.000474937 -0.000300867 -0.000711259 19 1 0.000034609 0.000130783 0.000171326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110289 RMS 0.000378407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001603728 RMS 0.000375096 Search for a local minimum. Step number 18 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 18 11 ITU= 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50400. Iteration 1 RMS(Cart)= 0.03322914 RMS(Int)= 0.00016920 Iteration 2 RMS(Cart)= 0.00033012 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54536 -0.00008 0.00001 0.00000 0.00001 2.54537 R2 2.75496 0.00007 0.00000 0.00000 0.00000 2.75496 R3 2.05777 -0.00003 -0.00006 0.00000 -0.00006 2.05772 R4 2.78402 0.00014 -0.00007 0.00000 -0.00007 2.78395 R5 2.05917 0.00003 0.00008 0.00000 0.00008 2.05925 R6 2.81031 0.00013 -0.00018 0.00000 -0.00018 2.81013 R7 2.53928 -0.00016 0.00007 0.00000 0.00007 2.53934 R8 2.78396 0.00013 0.00003 0.00000 0.00003 2.78399 R9 2.53884 0.00033 -0.00002 0.00000 -0.00002 2.53881 R10 2.54520 0.00000 0.00000 0.00000 0.00000 2.54520 R11 2.05995 0.00005 -0.00002 0.00000 -0.00002 2.05993 R12 2.05707 0.00001 0.00002 0.00000 0.00002 2.05710 R13 2.04342 0.00070 0.00000 0.00000 0.00000 2.04342 R14 2.03847 -0.00004 0.00010 0.00000 0.00010 2.03857 R15 2.04088 -0.00014 -0.00008 0.00000 -0.00008 2.04079 R16 2.04603 0.00023 0.00017 0.00000 0.00017 2.04620 R17 2.65129 0.00057 -0.00040 0.00000 -0.00040 2.65090 R18 2.65313 0.00078 -0.00066 0.00000 -0.00066 2.65247 R19 5.43761 -0.00021 -0.00618 0.00000 -0.00618 5.43144 A1 2.10709 -0.00009 -0.00007 0.00000 -0.00007 2.10702 A2 2.12863 0.00009 0.00006 0.00000 0.00006 2.12869 A3 2.04746 0.00000 0.00002 0.00000 0.00002 2.04748 A4 2.13161 0.00012 0.00001 0.00000 0.00002 2.13162 A5 2.11971 0.00000 0.00002 0.00000 0.00002 2.11973 A6 2.03187 -0.00012 -0.00003 0.00000 -0.00003 2.03183 A7 2.04470 0.00000 0.00007 0.00000 0.00008 2.04478 A8 2.09720 -0.00010 -0.00004 0.00000 -0.00005 2.09716 A9 2.14128 0.00010 -0.00003 0.00000 -0.00003 2.14125 A10 2.04519 -0.00018 -0.00001 0.00000 0.00000 2.04519 A11 2.14171 0.00042 0.00010 0.00000 0.00010 2.14181 A12 2.09628 -0.00024 -0.00009 0.00000 -0.00009 2.09619 A13 2.13223 0.00015 -0.00004 0.00000 -0.00003 2.13219 A14 2.03090 -0.00011 0.00002 0.00000 0.00002 2.03092 A15 2.12005 -0.00004 0.00001 0.00000 0.00001 2.12006 A16 2.10552 -0.00001 0.00005 0.00000 0.00005 2.10557 A17 2.04819 -0.00003 -0.00005 0.00000 -0.00005 2.04813 A18 2.12947 0.00004 0.00000 0.00000 0.00000 2.12947 A19 2.15436 -0.00002 0.00015 0.00000 0.00015 2.15451 A20 2.15479 0.00010 -0.00005 0.00000 -0.00005 2.15474 A21 1.97402 -0.00008 -0.00011 0.00000 -0.00011 1.97391 A22 2.15288 -0.00001 0.00022 0.00000 0.00022 2.15310 A23 2.15828 0.00055 0.00064 0.00000 0.00064 2.15893 A24 1.97202 -0.00054 -0.00087 0.00000 -0.00087 1.97115 A25 2.44284 -0.00160 0.00196 0.00000 0.00196 2.44481 A26 2.29613 -0.00008 -0.00033 0.00000 -0.00033 2.29580 A27 1.99022 0.00125 -0.01803 0.00000 -0.01803 1.97219 D1 -0.00260 0.00010 -0.00011 0.00000 -0.00011 -0.00270 D2 3.14119 0.00013 0.00064 0.00000 0.00064 -3.14136 D3 3.14050 -0.00002 -0.00028 0.00000 -0.00028 3.14023 D4 0.00110 0.00002 0.00047 0.00000 0.00047 0.00157 D5 0.00470 -0.00005 -0.00293 0.00000 -0.00293 0.00177 D6 -3.14095 -0.00003 -0.00312 0.00000 -0.00312 3.13912 D7 -3.13833 0.00006 -0.00277 0.00000 -0.00277 -3.14110 D8 -0.00079 0.00008 -0.00296 0.00000 -0.00296 -0.00375 D9 -0.00418 -0.00006 0.00597 0.00000 0.00597 0.00179 D10 3.13538 0.00000 0.00634 0.00000 0.00634 -3.14147 D11 3.13532 -0.00009 0.00526 0.00000 0.00526 3.14058 D12 -0.00831 -0.00003 0.00563 0.00000 0.00563 -0.00268 D13 0.00871 -0.00003 -0.00870 0.00000 -0.00870 0.00002 D14 -3.13318 0.00027 -0.00998 0.00000 -0.00998 3.14003 D15 -3.13079 -0.00009 -0.00907 0.00000 -0.00907 -3.13986 D16 0.01050 0.00021 -0.01035 0.00000 -0.01035 0.00015 D17 3.13721 0.00045 -0.00355 0.00000 -0.00355 3.13366 D18 0.00292 0.00013 -0.00242 0.00000 -0.00242 0.00050 D19 -0.00653 0.00051 -0.00316 0.00000 -0.00316 -0.00969 D20 -3.14082 0.00020 -0.00204 0.00000 -0.00204 3.14033 D21 -0.00707 0.00008 0.00617 0.00000 0.00617 -0.00089 D22 3.13958 0.00004 0.00580 0.00000 0.00580 -3.13781 D23 3.13481 -0.00022 0.00742 0.00000 0.00742 -3.14095 D24 -0.00173 -0.00025 0.00704 0.00000 0.00704 0.00532 D25 -3.12778 -0.00077 0.00083 0.00000 0.00083 -3.12695 D26 0.00883 -0.00043 0.00059 0.00000 0.00059 0.00942 D27 0.01351 -0.00046 -0.00049 0.00000 -0.00049 0.01302 D28 -3.13306 -0.00012 -0.00073 0.00000 -0.00073 -3.13380 D29 0.00039 -0.00004 -0.00031 0.00000 -0.00031 0.00007 D30 -3.13696 -0.00006 -0.00012 0.00000 -0.00012 -3.13707 D31 3.13667 -0.00001 0.00008 0.00000 0.00008 3.13676 D32 -0.00067 -0.00003 0.00028 0.00000 0.00028 -0.00039 D33 -1.26417 -0.00122 -0.03461 0.00000 -0.03461 -1.29878 D34 1.87290 -0.00090 -0.03483 0.00000 -0.03483 1.83807 D35 -2.27888 0.00013 -0.00447 0.00000 -0.00447 -2.28335 D36 0.56321 -0.00074 0.02107 0.00000 0.02107 0.58428 Item Value Threshold Converged? Maximum Force 0.001604 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.109974 0.001800 NO RMS Displacement 0.033181 0.001200 NO Predicted change in Energy=-9.762568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.756967 -1.280586 0.110823 2 6 0 1.639033 -1.387368 0.854527 3 6 0 0.711023 -0.258463 1.040797 4 6 0 1.055560 1.021668 0.367075 5 6 0 2.295055 1.051029 -0.428647 6 6 0 3.094476 -0.026042 -0.550660 7 1 0 -1.105823 0.384545 1.969357 8 1 0 3.441667 -2.116471 -0.024004 9 1 0 1.375423 -2.319159 1.354262 10 6 0 -0.393224 -0.409097 1.791560 11 6 0 0.288293 2.120582 0.459999 12 1 0 2.536625 1.996898 -0.913648 13 1 0 4.011963 -0.000312 -1.135928 14 1 0 0.521582 3.051442 -0.035328 15 8 0 -3.378609 -0.813402 -2.247566 16 16 0 -2.846852 -0.365327 -1.029249 17 8 0 -2.812175 0.787172 -0.228800 18 1 0 -0.629017 2.166059 1.033528 19 1 0 -0.655763 -1.331895 2.284762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.468900 1.473202 0.000000 4 C 2.874165 2.526164 1.487058 0.000000 5 C 2.437379 2.832433 2.526497 1.473222 0.000000 6 C 1.457860 2.438458 2.875344 2.469233 1.346864 7 H 4.598691 3.452065 2.139303 2.764925 4.214332 8 H 1.088897 2.133752 3.470217 3.961612 3.392862 9 H 2.129187 1.089706 2.187728 3.498282 3.922072 10 C 3.675333 2.442358 1.343763 2.484999 3.779964 11 C 4.217134 3.779664 2.485132 1.343482 2.441460 12 H 3.440929 3.922419 3.498476 2.187437 1.090069 13 H 2.183692 3.393617 3.962446 3.470415 2.133855 14 H 4.876964 4.663001 3.485600 2.137065 2.702140 15 O 6.589806 5.926985 5.276967 5.464951 6.242999 16 S 5.791395 4.971554 4.117644 4.370618 5.367122 17 O 5.950319 5.071042 3.888207 3.920386 5.117944 18 H 4.918905 4.219352 2.770211 2.142799 3.454192 19 H 4.046649 2.704577 2.137244 3.485026 4.663501 6 7 8 9 10 6 C 0.000000 7 H 4.915443 0.000000 8 H 2.183530 5.559518 0.000000 9 H 3.441258 3.720879 2.492000 0.000000 10 C 4.218623 1.081331 4.573597 2.639636 0.000000 11 C 3.674791 2.689897 5.303833 4.657559 2.938843 12 H 2.129611 4.917198 4.304692 5.012001 4.657358 13 H 1.088569 5.998554 2.457589 4.304584 5.304995 14 H 4.044288 3.712082 5.935854 5.612786 4.018672 15 O 6.737971 4.937922 7.290979 6.151528 5.038901 16 S 5.970222 3.547553 6.604733 5.227446 3.738873 17 O 5.971050 2.811697 6.898088 5.448977 3.371088 18 H 4.602103 2.068070 6.002408 4.923193 2.694743 19 H 4.879464 1.802276 4.768112 2.442588 1.078763 11 12 13 14 15 11 C 0.000000 12 H 2.637651 0.000000 13 H 4.572843 2.492965 0.000000 14 H 1.079942 2.438014 4.765216 0.000000 15 O 5.420824 6.683347 7.517806 5.919671 0.000000 16 S 4.269278 5.880077 6.869350 4.899851 1.402795 17 O 3.444608 5.526492 6.929060 4.034635 2.637822 18 H 1.082802 3.720403 5.562229 1.802841 5.215652 19 H 4.017536 5.612667 5.938173 5.097314 5.312695 16 17 18 19 16 S 0.000000 17 O 1.403629 0.000000 18 H 3.947373 2.874192 0.000000 19 H 4.088740 3.931736 3.715102 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894251 -1.403219 -0.250434 2 6 0 1.986000 -1.320352 0.740771 3 6 0 1.148885 -0.124336 0.938524 4 6 0 1.342903 1.004343 -0.010045 5 6 0 2.355355 0.829594 -1.065880 6 6 0 3.083961 -0.297295 -1.181185 7 1 0 -0.380800 0.767808 2.138841 8 1 0 3.512465 -2.288143 -0.393330 9 1 0 1.834571 -2.139612 1.443154 10 6 0 0.254880 -0.084264 1.940945 11 6 0 0.638886 2.146054 0.066107 12 1 0 2.489167 1.666432 -1.751481 13 1 0 3.834351 -0.422093 -1.959853 14 1 0 0.761928 2.966886 -0.624813 15 8 0 -3.619437 -0.978463 -1.154310 16 16 0 -2.803258 -0.366317 -0.191521 17 8 0 -2.558111 0.898893 0.364645 18 1 0 -0.112961 2.338998 0.821064 19 1 0 0.103071 -0.895814 2.635258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5672409 0.4538457 0.4366800 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 316.0111133727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.008552 0.999954 -0.002261 0.003800 Ang= 179.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.005424 -0.003659 -0.002359 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139295836404E-01 A.U. after 9 cycles NFock= 8 Conv=0.94D-08 -V/T= 0.9996 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 -0.000209321 -0.000315485 -0.000139125 2 6 0.000144198 -0.000039001 -0.000273924 3 6 -0.000135381 0.000043793 0.000327882 4 6 -0.000135635 -0.000017507 -0.000093361 5 6 0.000087323 -0.000175469 0.000039520 6 6 0.000176253 0.000225131 0.000131153 7 1 -0.000674032 0.000194165 -0.000389092 8 1 0.000054881 0.000066890 0.000050820 9 1 0.000018238 0.000050111 0.000139379 10 6 0.000848081 -0.000391811 0.000214386 11 6 0.000411297 0.000150483 0.000104385 12 1 -0.000063287 0.000034438 -0.000085076 13 1 -0.000034101 -0.000050684 -0.000068597 14 1 -0.000080762 0.000074246 0.000326170 15 8 -0.000468410 0.000363045 -0.000733972 16 16 0.000909440 -0.001232244 0.000424755 17 8 -0.000448005 0.001240969 0.000617442 18 1 -0.000432214 -0.000361541 -0.000753303 19 1 0.000031438 0.000140472 0.000160557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240969 RMS 0.000396473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001669055 RMS 0.000336613 Search for a local minimum. Step number 19 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 18 19 ITU= 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00020 0.00240 0.00463 0.01111 0.01537 Eigenvalues --- 0.01642 0.01853 0.01986 0.02007 0.02117 Eigenvalues --- 0.02268 0.02439 0.02548 0.02956 0.03123 Eigenvalues --- 0.03456 0.04456 0.05578 0.11352 0.15773 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16052 0.16358 0.21557 0.22002 0.22446 Eigenvalues --- 0.24467 0.25024 0.25499 0.34154 0.34650 Eigenvalues --- 0.34754 0.34829 0.34909 0.35012 0.35502 Eigenvalues --- 0.35708 0.35841 0.35904 0.36438 0.37450 Eigenvalues --- 0.52884 0.54754 0.56054 0.57777 1.05003 Eigenvalues --- 1.12847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-6.03829920D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00342 -0.00342 Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.947 Iteration 1 RMS(Cart)= 0.25857931 RMS(Int)= 0.01313012 Iteration 2 RMS(Cart)= 0.02103846 RMS(Int)= 0.00044221 Iteration 3 RMS(Cart)= 0.00019394 RMS(Int)= 0.00043028 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00043028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54537 -0.00008 0.00000 -0.00056 -0.00033 2.54504 R2 2.75496 0.00009 0.00000 0.00018 0.00063 2.75558 R3 2.05772 -0.00002 0.00000 0.00050 0.00050 2.05822 R4 2.78395 0.00015 0.00000 0.00092 0.00072 2.78466 R5 2.05925 0.00002 0.00000 -0.00084 -0.00084 2.05840 R6 2.81013 0.00015 0.00000 0.00177 0.00131 2.81145 R7 2.53934 -0.00017 0.00000 -0.00172 -0.00172 2.53762 R8 2.78399 0.00011 0.00000 -0.00059 -0.00080 2.78319 R9 2.53881 0.00025 0.00000 0.00015 0.00015 2.53896 R10 2.54520 0.00001 0.00000 -0.00024 -0.00001 2.54520 R11 2.05993 0.00005 0.00000 0.00021 0.00021 2.06014 R12 2.05710 0.00001 0.00000 -0.00046 -0.00046 2.05664 R13 2.04342 0.00052 0.00000 -0.00087 -0.00087 2.04255 R14 2.03857 -0.00005 0.00000 -0.00092 -0.00092 2.03765 R15 2.04079 -0.00010 0.00000 0.00069 0.00069 2.04148 R16 2.04620 0.00014 0.00000 -0.00203 -0.00203 2.04417 R17 2.65090 0.00070 0.00000 0.01050 0.01050 2.66139 R18 2.65247 0.00088 0.00000 0.01528 0.01528 2.66775 R19 5.43144 -0.00031 -0.00002 -0.11694 -0.11696 5.31447 A1 2.10702 -0.00007 0.00000 0.00063 0.00018 2.10721 A2 2.12869 0.00008 0.00000 -0.00032 -0.00010 2.12858 A3 2.04748 -0.00001 0.00000 -0.00030 -0.00008 2.04739 A4 2.13162 0.00011 0.00000 0.00020 -0.00092 2.13071 A5 2.11973 0.00001 0.00000 0.00049 0.00102 2.12075 A6 2.03183 -0.00011 0.00000 -0.00067 -0.00013 2.03170 A7 2.04478 -0.00002 0.00000 -0.00093 -0.00278 2.04199 A8 2.09716 -0.00006 0.00000 0.00072 0.00164 2.09879 A9 2.14125 0.00007 0.00000 0.00021 0.00113 2.14238 A10 2.04519 -0.00014 0.00000 0.00005 -0.00186 2.04332 A11 2.14181 0.00026 0.00000 -0.00243 -0.00156 2.14025 A12 2.09619 -0.00012 0.00000 0.00241 0.00328 2.09947 A13 2.13219 0.00013 0.00000 0.00071 -0.00041 2.13179 A14 2.03092 -0.00010 0.00000 -0.00067 -0.00012 2.03081 A15 2.12006 -0.00003 0.00000 -0.00005 0.00051 2.12057 A16 2.10557 -0.00001 0.00000 -0.00068 -0.00113 2.10444 A17 2.04813 -0.00002 0.00000 0.00048 0.00070 2.04884 A18 2.12947 0.00003 0.00000 0.00022 0.00044 2.12991 A19 2.15451 -0.00002 0.00000 -0.00052 -0.00056 2.15395 A20 2.15474 0.00011 0.00000 0.00051 0.00048 2.15521 A21 1.97391 -0.00008 0.00000 0.00012 0.00008 1.97399 A22 2.15310 0.00008 0.00000 -0.00035 -0.00035 2.15275 A23 2.15893 0.00030 0.00000 -0.00742 -0.00742 2.15151 A24 1.97115 -0.00038 0.00000 0.00779 0.00778 1.97893 A25 2.44481 -0.00167 0.00001 -0.06032 -0.06031 2.38450 A26 2.29580 -0.00031 0.00000 -0.05817 -0.05817 2.23763 A27 1.97219 0.00118 -0.00006 0.20080 0.20074 2.17293 D1 -0.00270 0.00008 0.00000 0.00285 0.00288 0.00018 D2 -3.14136 0.00010 0.00000 -0.00836 -0.00833 3.13350 D3 3.14023 -0.00002 0.00000 0.00314 0.00316 -3.13980 D4 0.00157 0.00000 0.00000 -0.00807 -0.00805 -0.00648 D5 0.00177 -0.00004 -0.00001 0.04264 0.04264 0.04440 D6 3.13912 -0.00001 -0.00001 0.04821 0.04819 -3.09588 D7 -3.14110 0.00006 -0.00001 0.04237 0.04238 -3.09872 D8 -0.00375 0.00008 -0.00001 0.04793 0.04793 0.04418 D9 0.00179 -0.00007 0.00002 -0.08933 -0.08927 -0.08748 D10 -3.14147 -0.00004 0.00002 -0.09458 -0.09455 3.04716 D11 3.14058 -0.00008 0.00002 -0.07866 -0.07860 3.06199 D12 -0.00268 -0.00006 0.00002 -0.08390 -0.08388 -0.08656 D13 0.00002 0.00000 -0.00003 0.12878 0.12868 0.12870 D14 3.14003 0.00025 -0.00003 0.14869 0.14859 -2.99457 D15 -3.13986 -0.00002 -0.00003 0.13416 0.13411 -3.00575 D16 0.00015 0.00023 -0.00003 0.15407 0.15401 0.15416 D17 3.13366 0.00050 -0.00001 0.05602 0.05604 -3.09348 D18 0.00050 0.00014 -0.00001 0.03857 0.03860 0.03909 D19 -0.00969 0.00053 -0.00001 0.05048 0.05044 0.04075 D20 3.14033 0.00017 -0.00001 0.03303 0.03299 -3.10986 D21 -0.00089 0.00004 0.00002 -0.09101 -0.09096 -0.09185 D22 -3.13781 0.00002 0.00002 -0.08794 -0.08790 3.05748 D23 -3.14095 -0.00020 0.00002 -0.11036 -0.11037 3.03187 D24 0.00532 -0.00022 0.00002 -0.10730 -0.10731 -0.10199 D25 -3.12695 -0.00059 0.00000 -0.02514 -0.02516 3.13108 D26 0.00942 -0.00028 0.00000 -0.02129 -0.02132 -0.01190 D27 0.01302 -0.00033 0.00000 -0.00466 -0.00464 0.00838 D28 -3.13380 -0.00003 0.00000 -0.00082 -0.00080 -3.13459 D29 0.00007 -0.00003 0.00000 0.00457 0.00457 0.00464 D30 -3.13707 -0.00005 0.00000 -0.00126 -0.00125 -3.13832 D31 3.13676 0.00000 0.00000 0.00135 0.00135 3.13810 D32 -0.00039 -0.00003 0.00000 -0.00447 -0.00447 -0.00486 D33 -1.29878 -0.00084 -0.00011 -0.00616 -0.00628 -1.30506 D34 1.83807 -0.00056 -0.00011 -0.00270 -0.00280 1.83527 D35 -2.28335 0.00012 -0.00001 0.08389 0.08388 -2.19947 D36 0.58428 -0.00057 0.00007 -0.20012 -0.20005 0.38423 Item Value Threshold Converged? Maximum Force 0.001669 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.965891 0.001800 NO RMS Displacement 0.263947 0.001200 NO Predicted change in Energy=-3.981093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.950128 -1.220234 0.287670 2 6 0 1.789388 -1.366680 0.954786 3 6 0 0.752346 -0.319800 0.960194 4 6 0 1.085924 0.964760 0.287852 5 6 0 2.350764 1.018747 -0.464744 6 6 0 3.228579 -0.002757 -0.465020 7 1 0 -1.245798 0.167944 1.542918 8 1 0 3.714612 -1.996007 0.283672 9 1 0 1.565154 -2.273620 1.514845 10 6 0 -0.434482 -0.546222 1.546217 11 6 0 0.296724 2.049330 0.365480 12 1 0 2.545092 1.936923 -1.019437 13 1 0 4.164140 0.040196 -1.019399 14 1 0 0.532212 2.990316 -0.110076 15 8 0 -3.889736 -0.423665 -2.089086 16 16 0 -3.166211 -0.202128 -0.901281 17 8 0 -3.015917 0.850383 0.027465 18 1 0 -0.638003 2.065385 0.909689 19 1 0 -0.678713 -1.461598 2.061114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468464 1.473581 0.000000 4 C 2.872186 2.524930 1.487754 0.000000 5 C 2.436883 2.832043 2.525291 1.472798 0.000000 6 C 1.458192 2.438730 2.874627 2.468578 1.346860 7 H 4.594397 3.451568 2.137766 2.765327 4.205928 8 H 1.089163 2.133761 3.470211 3.959312 3.392484 9 H 2.129257 1.089260 2.187625 3.496037 3.921178 10 C 3.673393 2.443059 1.342852 2.485595 3.775008 11 C 4.211490 3.774181 2.484764 1.343561 2.443451 12 H 3.440962 3.922045 3.496523 2.187070 1.090181 13 H 2.184247 3.393546 3.960899 3.469746 2.133903 14 H 4.871678 4.658093 3.485801 2.137247 2.705550 15 O 7.284726 6.512057 5.554982 5.686366 6.607789 16 S 6.313458 5.418406 4.339819 4.566872 5.667285 17 O 6.320511 5.372732 4.054519 4.111689 5.391834 18 H 4.904781 4.203965 2.761291 2.137752 3.452136 19 H 4.046215 2.706380 2.136272 3.485056 4.659378 6 7 8 9 10 6 C 0.000000 7 H 4.907240 0.000000 8 H 2.183989 5.556442 0.000000 9 H 3.441463 3.723368 2.492594 0.000000 10 C 4.214077 1.080869 4.572841 2.642618 0.000000 11 C 3.673767 2.702840 5.296546 4.649499 2.943754 12 H 2.129999 4.905690 4.305091 5.011141 4.650424 13 H 1.088327 5.987422 2.458900 4.304749 5.298452 14 H 4.044116 3.722834 5.928416 5.605030 4.023046 15 O 7.313355 4.531210 8.119627 6.794591 5.016895 16 S 6.412755 3.130343 7.208873 5.702154 3.683883 17 O 6.321719 2.428094 7.312154 5.740897 3.304682 18 H 4.595378 2.090616 5.985988 4.903782 2.695752 19 H 4.876116 1.801533 4.769298 2.448005 1.078278 11 12 13 14 15 11 C 0.000000 12 H 2.643064 0.000000 13 H 4.572900 2.493771 0.000000 14 H 1.080307 2.447092 4.766653 0.000000 15 O 5.446746 6.937113 8.137833 5.926667 0.000000 16 S 4.320378 6.099876 7.335307 4.949348 1.408349 17 O 3.539113 5.762065 7.301065 4.145775 2.620410 18 H 1.081728 3.724261 5.557279 1.806882 5.075607 19 H 4.019113 5.606484 5.932805 5.099014 5.349031 16 17 18 19 16 S 0.000000 17 O 1.411714 0.000000 18 H 3.848774 2.812299 0.000000 19 H 4.068132 3.865684 3.710397 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.261709 -1.071504 -0.589511 2 6 0 2.264850 -1.462016 0.227546 3 6 0 1.220504 -0.530301 0.688729 4 6 0 1.373661 0.899117 0.305689 5 6 0 2.457787 1.228500 -0.635222 6 6 0 3.346578 0.307751 -1.055106 7 1 0 -0.631513 -0.351841 1.741452 8 1 0 4.031692 -1.762249 -0.930497 9 1 0 2.185047 -2.490624 0.576950 10 6 0 0.184005 -0.981023 1.413828 11 6 0 0.585448 1.869455 0.797949 12 1 0 2.509078 2.264388 -0.971081 13 1 0 4.148848 0.553766 -1.748140 14 1 0 0.692394 2.911838 0.535148 15 8 0 -3.937890 -0.267839 -1.355753 16 16 0 -2.995550 -0.279122 -0.309179 17 8 0 -2.690854 0.531136 0.805979 18 1 0 -0.219773 1.683056 1.495809 19 1 0 0.075726 -2.008631 1.722016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7937921 0.4027987 0.3884714 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 313.5582923085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975629 -0.219274 0.001467 -0.008093 Ang= -25.35 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) = -0.143163371438E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9996 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 0.000227134 -0.000403316 -0.000110350 2 6 0.000227193 0.000343687 0.000216531 3 6 0.000768197 0.000089753 -0.000180987 4 6 -0.000178813 -0.000116871 0.000202296 5 6 0.000271569 0.000136909 -0.000320551 6 6 -0.000210343 0.000087190 0.000055879 7 1 -0.000967946 0.001569284 0.001057257 8 1 -0.000132261 0.000109778 -0.000120497 9 1 -0.000000008 -0.000079760 0.000320260 10 6 0.000405087 -0.001206080 -0.000861752 11 6 0.000892149 -0.000725411 -0.000634035 12 1 -0.000013885 -0.000010291 0.000027893 13 1 0.000158663 0.000015330 0.000116156 14 1 -0.000520514 -0.000240350 0.000311981 15 8 0.001210135 -0.000098032 0.001580465 16 16 -0.001563958 0.002979865 -0.000365476 17 8 0.000489005 -0.002797735 -0.001288913 18 1 -0.000988417 0.000552996 -0.000009351 19 1 -0.000072987 -0.000206948 0.000003194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002979865 RMS 0.000807014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002910220 RMS 0.000584993 Search for a local minimum. Step number 20 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 18 19 20 DE= -3.87D-04 DEPred=-3.98D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 4.2426D-01 1.5777D+00 Trust test= 9.71D-01 RLast= 5.26D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00019 0.00257 0.00529 0.01189 0.01544 Eigenvalues --- 0.01647 0.01864 0.01997 0.02009 0.02118 Eigenvalues --- 0.02270 0.02438 0.02724 0.03014 0.03155 Eigenvalues --- 0.03499 0.04568 0.05577 0.11808 0.15749 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16027 Eigenvalues --- 0.16052 0.16375 0.21858 0.22076 0.22403 Eigenvalues --- 0.24408 0.25027 0.25522 0.34139 0.34637 Eigenvalues --- 0.34756 0.34829 0.34909 0.35012 0.35497 Eigenvalues --- 0.35699 0.35840 0.35902 0.36673 0.37510 Eigenvalues --- 0.52872 0.54749 0.56083 0.57804 1.07059 Eigenvalues --- 1.12914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-7.38939883D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79437 2.68647 -2.48084 Iteration 1 RMS(Cart)= 0.22723498 RMS(Int)= 0.06314066 Iteration 2 RMS(Cart)= 0.11733952 RMS(Int)= 0.03709542 Iteration 3 RMS(Cart)= 0.06500282 RMS(Int)= 0.01520781 Iteration 4 RMS(Cart)= 0.04238607 RMS(Int)= 0.00156297 Iteration 5 RMS(Cart)= 0.00248879 RMS(Int)= 0.00020589 Iteration 6 RMS(Cart)= 0.00000952 RMS(Int)= 0.00020585 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54504 0.00012 0.00009 0.00022 0.00019 2.54523 R2 2.75558 0.00011 -0.00014 0.00027 -0.00009 2.75550 R3 2.05822 -0.00017 -0.00024 0.00027 0.00003 2.05825 R4 2.78466 0.00010 -0.00032 0.00060 0.00038 2.78505 R5 2.05840 0.00023 0.00036 -0.00074 -0.00038 2.05802 R6 2.81145 -0.00027 -0.00072 0.00093 0.00043 2.81188 R7 2.53762 0.00062 0.00052 -0.00095 -0.00042 2.53720 R8 2.78319 0.00031 0.00024 0.00083 0.00118 2.78436 R9 2.53896 -0.00001 -0.00009 -0.00020 -0.00028 2.53868 R10 2.54520 0.00005 0.00001 0.00015 0.00005 2.54525 R11 2.06014 -0.00003 -0.00008 -0.00036 -0.00044 2.05970 R12 2.05664 0.00008 0.00016 -0.00020 -0.00005 2.05659 R13 2.04255 0.00176 0.00018 0.00282 0.00300 2.04555 R14 2.03765 0.00019 0.00044 -0.00118 -0.00074 2.03691 R15 2.04148 -0.00046 -0.00035 0.00015 -0.00020 2.04128 R16 2.04417 0.00070 0.00085 -0.00343 -0.00258 2.04159 R17 2.66139 -0.00194 -0.00314 -0.00292 -0.00606 2.65533 R18 2.66775 -0.00291 -0.00478 -0.00156 -0.00633 2.66142 R19 5.31447 -0.00013 0.00872 0.37228 0.38100 5.69548 A1 2.10721 -0.00010 -0.00022 0.00030 0.00030 2.10750 A2 2.12858 0.00011 0.00016 -0.00063 -0.00057 2.12801 A3 2.04739 -0.00001 0.00006 0.00032 0.00027 2.04766 A4 2.13071 0.00002 0.00023 -0.00189 -0.00112 2.12958 A5 2.12075 0.00005 -0.00017 0.00011 -0.00031 2.12044 A6 2.03170 -0.00006 -0.00006 0.00174 0.00143 2.03313 A7 2.04199 0.00008 0.00076 -0.00241 -0.00077 2.04122 A8 2.09879 0.00024 -0.00045 0.00236 0.00146 2.10025 A9 2.14238 -0.00032 -0.00031 0.00009 -0.00067 2.14171 A10 2.04332 0.00004 0.00038 -0.00223 -0.00094 2.04238 A11 2.14025 -0.00014 0.00056 0.00002 0.00016 2.14041 A12 2.09947 0.00010 -0.00091 0.00204 0.00072 2.10019 A13 2.13179 -0.00011 0.00000 -0.00185 -0.00132 2.13047 A14 2.03081 0.00004 0.00008 0.00134 0.00116 2.03196 A15 2.12057 0.00007 -0.00008 0.00048 0.00014 2.12070 A16 2.10444 0.00010 0.00035 -0.00029 0.00028 2.10472 A17 2.04884 -0.00011 -0.00027 0.00050 0.00012 2.04896 A18 2.12991 0.00001 -0.00008 -0.00021 -0.00040 2.12951 A19 2.15395 0.00014 0.00049 -0.00300 -0.00249 2.15147 A20 2.15521 -0.00008 -0.00022 0.00000 -0.00020 2.15501 A21 1.97399 -0.00006 -0.00029 0.00299 0.00272 1.97670 A22 2.15275 0.00018 0.00063 -0.00490 -0.00427 2.14848 A23 2.15151 0.00059 0.00313 -0.00797 -0.00485 2.14666 A24 1.97893 -0.00076 -0.00376 0.01287 0.00911 1.98804 A25 2.38450 0.00122 0.01727 0.02226 0.03953 2.42403 A26 2.23763 0.00082 0.01115 0.08730 0.09845 2.33608 A27 2.17293 -0.00021 -0.08601 0.32506 0.23905 2.41198 D1 0.00018 0.00013 -0.00086 -0.00046 -0.00134 -0.00116 D2 3.13350 0.00025 0.00330 -0.00543 -0.00214 3.13136 D3 -3.13980 0.00001 -0.00133 0.00247 0.00113 -3.13868 D4 -0.00648 0.00012 0.00282 -0.00249 0.00032 -0.00616 D5 0.04440 -0.00013 -0.01605 0.02701 0.01097 0.05537 D6 -3.09588 -0.00017 -0.01765 0.02563 0.00798 -3.08790 D7 -3.09872 -0.00001 -0.01559 0.02421 0.00861 -3.09011 D8 0.04418 -0.00005 -0.01720 0.02283 0.00562 0.04980 D9 -0.08748 -0.00001 0.03318 -0.05227 -0.01911 -0.10659 D10 3.04716 0.00020 0.03517 -0.04685 -0.01169 3.03547 D11 3.06199 -0.00012 0.02922 -0.04754 -0.01834 3.04365 D12 -0.08656 0.00009 0.03121 -0.04212 -0.01091 -0.09747 D13 0.12870 -0.00012 -0.04803 0.07761 0.02961 0.15831 D14 -2.99457 -0.00004 -0.05531 0.08882 0.03355 -2.96102 D15 -3.00575 -0.00033 -0.05008 0.07204 0.02198 -2.98377 D16 0.15416 -0.00026 -0.05735 0.08325 0.02592 0.18009 D17 -3.09348 -0.00112 -0.02032 0.00965 -0.01070 -3.10418 D18 0.03909 -0.00020 -0.01395 0.00764 -0.00633 0.03277 D19 0.04075 -0.00090 -0.01822 0.01537 -0.00283 0.03792 D20 -3.10986 0.00002 -0.01184 0.01337 0.00154 -3.10832 D21 -0.09185 0.00013 0.03402 -0.05569 -0.02168 -0.11353 D22 3.05748 0.00009 0.03246 -0.05134 -0.01889 3.03858 D23 3.03187 0.00005 0.04110 -0.06665 -0.02553 3.00634 D24 -0.10199 0.00002 0.03954 -0.06229 -0.02274 -0.12473 D25 3.13108 -0.00049 0.00723 -0.01355 -0.00630 3.12478 D26 -0.01190 -0.00047 0.00584 -0.00744 -0.00159 -0.01348 D27 0.00838 -0.00042 -0.00026 -0.00194 -0.00222 0.00617 D28 -3.13459 -0.00040 -0.00165 0.00417 0.00250 -3.13210 D29 0.00464 -0.00001 -0.00172 0.00304 0.00132 0.00596 D30 -3.13832 0.00003 -0.00003 0.00448 0.00445 -3.13387 D31 3.13810 0.00002 -0.00007 -0.00153 -0.00160 3.13650 D32 -0.00486 0.00006 0.00161 -0.00009 0.00153 -0.00333 D33 -1.30506 -0.00114 -0.08458 0.29887 0.21428 -1.09078 D34 1.83527 -0.00112 -0.08583 0.30442 0.21860 2.05386 D35 -2.19947 0.00009 -0.02834 0.04251 0.01417 -2.18531 D36 0.38423 -0.00139 0.09341 -0.83706 -0.74365 -0.35942 Item Value Threshold Converged? Maximum Force 0.002910 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 2.009657 0.001800 NO RMS Displacement 0.369530 0.001200 NO Predicted change in Energy=-2.338235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.126216 -1.161534 0.450965 2 6 0 1.895532 -1.353761 0.963358 3 6 0 0.825848 -0.349469 0.824744 4 6 0 1.199945 0.954290 0.212898 5 6 0 2.543451 1.052618 -0.384001 6 6 0 3.450291 0.063188 -0.270994 7 1 0 -1.248766 0.063880 1.131390 8 1 0 3.914897 -1.905905 0.551963 9 1 0 1.637629 -2.267730 1.496460 10 6 0 -0.420731 -0.624703 1.240597 11 6 0 0.378707 2.017456 0.214263 12 1 0 2.771346 1.976111 -0.916174 13 1 0 4.444838 0.139685 -0.706222 14 1 0 0.648349 2.971658 -0.214252 15 8 0 -4.953201 -0.139661 -1.638529 16 16 0 -3.780381 -0.152692 -0.864741 17 8 0 -3.218185 0.545166 0.221727 18 1 0 -0.610881 1.995901 0.647199 19 1 0 -0.698702 -1.553225 1.712208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346879 0.000000 3 C 2.467966 1.473784 0.000000 4 C 2.871221 2.524704 1.487982 0.000000 5 C 2.437058 2.832990 2.525286 1.473420 0.000000 6 C 1.458147 2.438985 2.873783 2.468254 1.346886 7 H 4.594028 3.453194 2.137502 2.762724 4.201777 8 H 1.089177 2.133529 3.469745 3.958112 3.392602 9 H 2.128995 1.089060 2.188588 3.495785 3.921907 10 C 3.673220 2.444067 1.342627 2.485151 3.773473 11 C 4.208422 3.771870 2.484945 1.343411 2.444371 12 H 3.440904 3.922721 3.496295 2.188201 1.089947 13 H 2.184265 3.393647 3.959825 3.469539 2.133670 14 H 4.864732 4.653115 3.484380 2.134593 2.702396 15 O 8.407567 7.426237 6.285630 6.518107 7.693840 16 S 7.102812 6.082803 4.910238 5.214438 6.455598 17 O 6.573949 5.505092 4.185476 4.437041 5.815571 18 H 4.896305 4.195509 2.756170 2.133696 3.450068 19 H 4.046499 2.707510 2.135620 3.484310 4.657903 6 7 8 9 10 6 C 0.000000 7 H 4.903858 0.000000 8 H 2.184134 5.556907 0.000000 9 H 3.441339 3.728399 2.491775 0.000000 10 C 4.212234 1.082458 4.573114 2.646102 0.000000 11 C 3.672774 2.703008 5.292584 4.646691 2.945075 12 H 2.129906 4.900046 4.305018 5.011617 4.648145 13 H 1.088301 5.983285 2.459329 4.304402 5.296051 14 H 4.038973 3.723570 5.920139 5.599679 4.024094 15 O 8.516453 4.629980 9.303819 7.602360 5.391467 16 S 7.258221 3.231179 8.018611 6.277220 3.992805 17 O 6.704003 2.222101 7.549680 5.754673 3.198818 18 H 4.590379 2.091422 5.976272 4.894445 2.693667 19 H 4.874425 1.804148 4.770309 2.452653 1.077886 11 12 13 14 15 11 C 0.000000 12 H 2.646568 0.000000 13 H 4.572389 2.493415 0.000000 14 H 1.080201 2.447637 4.761874 0.000000 15 O 6.042783 8.041574 9.448300 6.564011 0.000000 16 S 4.813710 6.889092 8.231941 5.458787 1.405142 17 O 3.886557 6.262340 7.729646 4.585633 2.634354 18 H 1.080362 3.726122 5.553160 1.811038 5.351721 19 H 4.019255 5.604091 5.930493 5.099055 5.596996 16 17 18 19 16 S 0.000000 17 O 1.408362 0.000000 18 H 4.116813 3.013916 0.000000 19 H 4.254281 3.601746 3.706515 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.596926 -1.060274 -0.497859 2 6 0 2.471619 -1.493933 0.101896 3 6 0 1.376428 -0.576906 0.464741 4 6 0 1.621282 0.877484 0.267542 5 6 0 2.845477 1.257713 -0.458916 6 6 0 3.775598 0.351440 -0.816190 7 1 0 -0.625642 -0.432330 1.199402 8 1 0 4.404283 -1.739697 -0.767793 9 1 0 2.321511 -2.546757 0.336589 10 6 0 0.220907 -1.058948 0.949566 11 6 0 0.793223 1.822574 0.742806 12 1 0 2.965984 2.317104 -0.685083 13 1 0 4.682858 0.634273 -1.346553 14 1 0 0.971526 2.880514 0.617081 15 8 0 -4.733507 0.005763 -0.891110 16 16 0 -3.448697 -0.172834 -0.350935 17 8 0 -2.726585 0.175707 0.806890 18 1 0 -0.110482 1.592698 1.288384 19 1 0 0.041081 -2.107119 1.125174 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2071566 0.3277103 0.3095470 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 308.0948158066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998668 -0.050275 -0.008033 0.008327 Ang= -5.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145824117549E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9996 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 0.000277646 -0.000780869 -0.000208708 2 6 0.000223051 0.000565593 -0.000181279 3 6 0.001061929 0.000233463 0.000348721 4 6 0.000321457 -0.000580567 0.000050786 5 6 0.000126728 0.000081216 -0.000091422 6 6 -0.000163030 0.000268590 0.000244826 7 1 -0.001668637 0.001042417 0.000914742 8 1 -0.000150243 0.000242275 -0.000123231 9 1 -0.000187681 -0.000073139 0.000323524 10 6 0.001465988 -0.000856729 -0.000739939 11 6 0.001331305 -0.000737543 -0.000872133 12 1 -0.000128200 -0.000049466 0.000029838 13 1 0.000095518 -0.000065933 0.000061630 14 1 -0.001030820 -0.000269996 0.000361172 15 8 0.000990512 0.000199059 0.000840952 16 16 -0.000221143 0.000913263 0.000612075 17 8 -0.000887554 -0.000892424 -0.001736830 18 1 -0.001105872 0.001032558 0.000241455 19 1 -0.000350954 -0.000271768 -0.000076178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736830 RMS 0.000674938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002209722 RMS 0.000609539 Search for a local minimum. Step number 21 out of a maximum of 92 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 20 21 DE= -2.66D-04 DEPred=-2.34D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-01 DXNew= 7.1352D-01 2.7940D+00 Trust test= 1.14D+00 RLast= 9.31D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00047 0.00258 0.00319 0.00860 0.01530 Eigenvalues --- 0.01646 0.01863 0.01971 0.02009 0.02120 Eigenvalues --- 0.02242 0.02432 0.02505 0.02804 0.03032 Eigenvalues --- 0.03364 0.04476 0.05577 0.11438 0.15763 Eigenvalues --- 0.15994 0.16000 0.16001 0.16007 0.16031 Eigenvalues --- 0.16061 0.17016 0.21954 0.21992 0.22411 Eigenvalues --- 0.24382 0.25017 0.26289 0.34127 0.34645 Eigenvalues --- 0.34754 0.34828 0.34906 0.35011 0.35454 Eigenvalues --- 0.35682 0.35818 0.35848 0.36040 0.37437 Eigenvalues --- 0.52868 0.54746 0.56123 0.57785 1.04342 Eigenvalues --- 1.12843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.01197062D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.52969 0.22343 3.84487 -3.59799 Iteration 1 RMS(Cart)= 0.29252417 RMS(Int)= 0.03653873 Iteration 2 RMS(Cart)= 0.09873543 RMS(Int)= 0.00702392 Iteration 3 RMS(Cart)= 0.01787127 RMS(Int)= 0.00041164 Iteration 4 RMS(Cart)= 0.00054226 RMS(Int)= 0.00026460 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00026460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54523 -0.00004 0.00002 0.00000 -0.00012 2.54511 R2 2.75550 -0.00004 -0.00013 0.00077 0.00035 2.75585 R3 2.05825 -0.00029 -0.00034 -0.00034 -0.00068 2.05756 R4 2.78505 -0.00003 -0.00061 0.00099 0.00052 2.78556 R5 2.05802 0.00026 0.00066 0.00034 0.00100 2.05903 R6 2.81188 -0.00014 -0.00118 0.00151 0.00061 2.81249 R7 2.53720 0.00056 0.00087 -0.00032 0.00055 2.53775 R8 2.78436 0.00008 -0.00024 0.00034 0.00022 2.78458 R9 2.53868 0.00076 0.00002 0.00006 0.00008 2.53876 R10 2.54525 0.00001 -0.00001 0.00006 -0.00010 2.54514 R11 2.05970 -0.00008 0.00010 -0.00013 -0.00003 2.05967 R12 2.05659 0.00006 0.00023 0.00000 0.00022 2.05681 R13 2.04555 0.00185 -0.00120 0.00188 0.00068 2.04623 R14 2.03691 0.00029 0.00094 0.00018 0.00111 2.03802 R15 2.04128 -0.00064 -0.00038 -0.00078 -0.00116 2.04013 R16 2.04159 0.00108 0.00234 0.00154 0.00388 2.04547 R17 2.65533 -0.00129 -0.00117 0.00233 0.00116 2.65650 R18 2.66142 -0.00198 -0.00316 0.00273 -0.00043 2.66099 R19 5.69548 0.00004 -0.17254 -0.12328 -0.29582 5.39966 A1 2.10750 -0.00033 -0.00044 -0.00044 -0.00062 2.10688 A2 2.12801 0.00028 0.00049 0.00070 0.00105 2.12906 A3 2.04766 0.00005 -0.00005 -0.00024 -0.00043 2.04723 A4 2.12958 0.00029 0.00081 0.00059 0.00208 2.13167 A5 2.12044 0.00006 -0.00005 0.00061 0.00023 2.12066 A6 2.03313 -0.00035 -0.00076 -0.00118 -0.00228 2.03085 A7 2.04122 0.00004 0.00132 -0.00056 0.00191 2.04313 A8 2.10025 -0.00043 -0.00125 -0.00027 -0.00210 2.09815 A9 2.14171 0.00039 -0.00007 0.00083 0.00019 2.14190 A10 2.04238 -0.00023 0.00090 -0.00017 0.00189 2.04427 A11 2.14041 0.00099 0.00065 -0.00013 -0.00002 2.14039 A12 2.10019 -0.00076 -0.00148 0.00031 -0.00171 2.09848 A13 2.13047 0.00018 0.00061 0.00028 0.00156 2.13202 A14 2.03196 -0.00020 -0.00044 -0.00062 -0.00140 2.03056 A15 2.12070 0.00002 -0.00015 0.00037 -0.00012 2.12059 A16 2.10472 0.00008 0.00032 0.00032 0.00091 2.10562 A17 2.04896 -0.00014 -0.00042 -0.00054 -0.00109 2.04787 A18 2.12951 0.00007 0.00009 0.00022 0.00018 2.12969 A19 2.15147 0.00083 0.00186 0.00316 0.00502 2.15649 A20 2.15501 -0.00017 -0.00020 -0.00041 -0.00060 2.15441 A21 1.97670 -0.00065 -0.00169 -0.00274 -0.00443 1.97228 A22 2.14848 -0.00017 0.00290 0.00239 0.00530 2.15378 A23 2.14666 0.00221 0.00643 0.00286 0.00930 2.15596 A24 1.98804 -0.00204 -0.00934 -0.00526 -0.01459 1.97345 A25 2.42403 -0.00070 0.00336 -0.01926 -0.01590 2.40813 A26 2.33608 0.00025 -0.03312 -0.03377 -0.06689 2.26919 A27 2.41198 0.00016 -0.22686 -0.04070 -0.26756 2.14442 D1 -0.00116 0.00014 -0.00047 0.00459 0.00409 0.00294 D2 3.13136 0.00023 0.00536 0.00642 0.01177 -3.14006 D3 -3.13868 -0.00002 -0.00230 -0.00101 -0.00333 3.14118 D4 -0.00616 0.00007 0.00353 0.00082 0.00434 -0.00182 D5 0.05537 -0.00022 -0.02624 -0.00322 -0.02947 0.02590 D6 -3.08790 -0.00013 -0.02688 0.00014 -0.02675 -3.11464 D7 -3.09011 -0.00006 -0.02449 0.00213 -0.02238 -3.11250 D8 0.04980 0.00003 -0.02513 0.00549 -0.01966 0.03015 D9 -0.10659 0.00007 0.05253 -0.00319 0.04931 -0.05729 D10 3.03547 0.00008 0.05165 -0.00505 0.04659 3.08207 D11 3.04365 -0.00002 0.04697 -0.00494 0.04200 3.08564 D12 -0.09747 -0.00001 0.04609 -0.00680 0.03928 -0.05819 D13 0.15831 -0.00025 -0.07698 0.00048 -0.07647 0.08184 D14 -2.96102 -0.00020 -0.08836 0.00012 -0.08820 -3.04922 D15 -2.98377 -0.00025 -0.07608 0.00239 -0.07369 -3.05746 D16 0.18009 -0.00021 -0.08746 0.00203 -0.08541 0.09467 D17 -3.10418 -0.00076 -0.02157 -0.00283 -0.02441 -3.12859 D18 0.03277 -0.00021 -0.01528 0.00130 -0.01399 0.01878 D19 0.03792 -0.00075 -0.02250 -0.00480 -0.02728 0.01063 D20 -3.10832 -0.00021 -0.01621 -0.00067 -0.01686 -3.12519 D21 -0.11353 0.00017 0.05487 0.00068 0.05554 -0.05799 D22 3.03858 0.00008 0.05144 -0.00201 0.04943 3.08801 D23 3.00634 0.00015 0.06596 0.00102 0.06699 3.07333 D24 -0.12473 0.00006 0.06253 -0.00166 0.06088 -0.06385 D25 3.12478 -0.00043 0.01215 -0.00690 0.00526 3.13004 D26 -0.01348 -0.00047 0.00812 -0.00442 0.00372 -0.00976 D27 0.00617 -0.00039 0.00042 -0.00726 -0.00686 -0.00070 D28 -3.13210 -0.00043 -0.00361 -0.00478 -0.00840 -3.14050 D29 0.00596 0.00005 -0.00288 0.00054 -0.00234 0.00362 D30 -3.13387 -0.00004 -0.00220 -0.00298 -0.00519 -3.13907 D31 3.13650 0.00015 0.00072 0.00335 0.00408 3.14058 D32 -0.00333 0.00005 0.00139 -0.00017 0.00122 -0.00211 D33 -1.09078 -0.00113 -0.22377 -0.01529 -0.23905 -1.32983 D34 2.05386 -0.00117 -0.22743 -0.01303 -0.24047 1.81339 D35 -2.18531 0.00003 -0.04346 0.00432 -0.03915 -2.22445 D36 -0.35942 -0.00068 0.47495 -0.05850 0.41645 0.05703 Item Value Threshold Converged? Maximum Force 0.002210 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 1.552598 0.001800 NO RMS Displacement 0.377736 0.001200 NO Predicted change in Energy=-2.375894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985470 -1.209746 0.262794 2 6 0 1.851712 -1.369826 0.971934 3 6 0 0.803991 -0.334051 1.019825 4 6 0 1.080818 0.942592 0.306665 5 6 0 2.329348 1.020130 -0.472096 6 6 0 3.224755 0.014264 -0.493039 7 1 0 -1.150491 0.155549 1.743592 8 1 0 3.757988 -1.976313 0.229428 9 1 0 1.660339 -2.278263 1.542306 10 6 0 -0.341229 -0.561360 1.683323 11 6 0 0.252094 1.998478 0.363149 12 1 0 2.494412 1.941250 -1.030881 13 1 0 4.147419 0.074787 -1.067220 14 1 0 0.445637 2.933524 -0.140579 15 8 0 -4.131602 -0.168732 -2.233761 16 16 0 -3.242576 -0.114658 -1.146166 17 8 0 -3.037244 0.679223 -0.001422 18 1 0 -0.676737 2.000422 0.918925 19 1 0 -0.547902 -1.475996 2.216086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.469573 1.474057 0.000000 4 C 2.874401 2.526685 1.488303 0.000000 5 C 2.437808 2.832887 2.527122 1.473536 0.000000 6 C 1.458335 2.438667 2.875791 2.469369 1.346833 7 H 4.600323 3.454772 2.140922 2.768201 4.214980 8 H 1.088816 2.133783 3.471001 3.961465 3.392907 9 H 2.129519 1.089590 2.187757 3.498080 3.922345 10 C 3.674948 2.443089 1.342919 2.485816 3.778747 11 C 4.215936 3.778209 2.485257 1.343454 2.443314 12 H 3.441439 3.922697 3.498558 2.187371 1.089930 13 H 2.183824 3.393424 3.962500 3.470545 2.133829 14 H 4.876489 4.661926 3.485971 2.137122 2.705429 15 O 7.613752 6.893413 5.913817 5.904077 6.801524 16 S 6.478653 5.658053 4.595036 4.681905 5.726120 17 O 6.317524 5.389612 4.101800 4.137961 5.397969 18 H 4.914005 4.213601 2.766315 2.140763 3.454340 19 H 4.046104 2.705057 2.136047 3.485425 4.662139 6 7 8 9 10 6 C 0.000000 7 H 4.915817 0.000000 8 H 2.183733 5.561537 0.000000 9 H 3.441759 3.723537 2.492981 0.000000 10 C 4.217125 1.082818 4.573782 2.640818 0.000000 11 C 3.675170 2.696155 5.301710 4.654468 2.940691 12 H 2.129776 4.916477 4.304915 5.012111 4.655193 13 H 1.088419 5.997919 2.457634 4.304885 5.302653 14 H 4.045962 3.716836 5.934229 5.609842 4.019949 15 O 7.561718 4.981116 8.460512 7.228789 5.464854 16 S 6.501505 3.577783 7.373324 5.995636 4.077176 17 O 6.316367 2.622813 7.299338 5.761694 3.412610 18 H 4.600012 2.075590 5.996383 4.915046 2.694364 19 H 4.877825 1.802305 4.768418 2.444164 1.078475 11 12 13 14 15 11 C 0.000000 12 H 2.640944 0.000000 13 H 4.573849 2.493478 0.000000 14 H 1.079589 2.444326 4.768042 0.000000 15 O 5.536924 7.057124 8.364347 5.912404 0.000000 16 S 4.353860 6.095333 7.392844 4.889329 1.405757 17 O 3.562737 5.766431 7.288391 4.151109 2.626781 18 H 1.082414 3.723095 5.561054 1.803594 5.155651 19 H 4.018126 5.610351 5.935576 5.097534 5.861142 16 17 18 19 16 S 0.000000 17 O 1.408136 0.000000 18 H 3.914293 2.857376 0.000000 19 H 4.518767 3.969778 3.712776 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.333133 -0.773139 -0.920920 2 6 0 2.408870 -1.426816 -0.191291 3 6 0 1.354706 -0.717579 0.556080 4 6 0 1.393794 0.770062 0.534992 5 6 0 2.416799 1.403325 -0.315740 6 6 0 3.328154 0.683176 -0.997484 7 1 0 -0.393120 -0.944935 1.771383 8 1 0 4.110998 -1.299478 -1.471750 9 1 0 2.401426 -2.514298 -0.123963 10 6 0 0.411668 -1.409702 1.215683 11 6 0 0.553210 1.527253 1.259525 12 1 0 2.400866 2.492152 -0.362116 13 1 0 4.084317 1.153324 -1.623451 14 1 0 0.577315 2.606571 1.261552 15 8 0 -4.214055 0.186773 -1.217131 16 16 0 -3.095941 -0.141001 -0.430658 17 8 0 -2.662601 0.037149 0.897244 18 1 0 -0.216255 1.118973 1.902059 19 1 0 0.380749 -2.487161 1.250834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7855345 0.3796651 0.3704374 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 311.4533977009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994974 -0.098974 0.000754 -0.015202 Ang= -11.49 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) = -0.144963910209E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9996 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 0.000167843 0.000005902 0.000158178 2 6 -0.000134760 0.000474190 -0.000053968 3 6 0.000825461 0.000374823 -0.000607576 4 6 -0.000139078 -0.000499208 0.000362278 5 6 -0.000160116 -0.000090905 0.000038685 6 6 -0.000286193 -0.000124063 -0.000073505 7 1 -0.000615226 0.000202090 -0.000440017 8 1 -0.000093657 0.000033664 -0.000103022 9 1 -0.000046844 -0.000064845 0.000052273 10 6 0.000187960 -0.000033713 0.000307342 11 6 0.000487662 -0.000175116 -0.000279896 12 1 0.000039362 0.000057853 0.000084631 13 1 0.000108859 0.000027192 0.000078629 14 1 -0.000285843 -0.000121507 0.000048362 15 8 0.000408986 0.000012737 0.000393006 16 16 -0.000064377 0.000968128 0.000797544 17 8 0.000274772 -0.000785961 -0.000567565 18 1 -0.000429655 -0.000039691 -0.000174716 19 1 -0.000245154 -0.000221569 -0.000020662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968128 RMS 0.000338188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001571100 RMS 0.000386232 Search for a local minimum. Step number 22 out of a maximum of 92 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 18 20 21 22 DE= 8.60D-05 DEPred=-2.38D-04 R=-3.62D-01 Trust test=-3.62D-01 RLast= 7.12D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00037 0.00164 0.00536 0.00959 0.01548 Eigenvalues --- 0.01662 0.01856 0.01987 0.02010 0.02122 Eigenvalues --- 0.02272 0.02438 0.02707 0.02988 0.03315 Eigenvalues --- 0.04093 0.04708 0.05616 0.11681 0.15734 Eigenvalues --- 0.15999 0.16001 0.16002 0.16011 0.16030 Eigenvalues --- 0.16078 0.16916 0.21975 0.22173 0.22462 Eigenvalues --- 0.24441 0.25014 0.26442 0.34243 0.34712 Eigenvalues --- 0.34755 0.34830 0.34953 0.35012 0.35483 Eigenvalues --- 0.35663 0.35770 0.35850 0.36023 0.37540 Eigenvalues --- 0.52882 0.54760 0.56206 0.57757 1.05689 Eigenvalues --- 1.12875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.79547055D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44801 0.69423 0.01127 2.22148 -2.37499 Iteration 1 RMS(Cart)= 0.19212651 RMS(Int)= 0.02180545 Iteration 2 RMS(Cart)= 0.07301225 RMS(Int)= 0.00341909 Iteration 3 RMS(Cart)= 0.00507575 RMS(Int)= 0.00009854 Iteration 4 RMS(Cart)= 0.00003698 RMS(Int)= 0.00009733 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54511 -0.00004 0.00006 0.00002 0.00003 2.54514 R2 2.75585 -0.00008 -0.00012 0.00039 0.00017 2.75602 R3 2.05756 -0.00009 0.00032 -0.00051 -0.00019 2.05737 R4 2.78556 -0.00041 -0.00028 0.00022 -0.00003 2.78554 R5 2.05903 0.00009 -0.00056 0.00048 -0.00008 2.05895 R6 2.81249 -0.00092 -0.00050 0.00024 -0.00017 2.81232 R7 2.53775 0.00051 -0.00047 0.00050 0.00004 2.53779 R8 2.78458 -0.00025 0.00000 -0.00012 -0.00007 2.78451 R9 2.53876 -0.00034 -0.00011 0.00021 0.00010 2.53886 R10 2.54514 -0.00005 0.00007 0.00003 0.00006 2.54520 R11 2.05967 0.00001 -0.00005 -0.00023 -0.00029 2.05938 R12 2.05681 0.00005 -0.00014 0.00009 -0.00006 2.05676 R13 2.04623 0.00057 -0.00008 0.00311 0.00303 2.04925 R14 2.03802 0.00022 -0.00062 0.00057 -0.00005 2.03797 R15 2.04013 -0.00018 0.00052 -0.00117 -0.00065 2.03947 R16 2.04547 0.00007 -0.00241 0.00164 -0.00077 2.04469 R17 2.65650 -0.00056 -0.00083 0.00103 0.00020 2.65669 R18 2.66099 -0.00157 0.00012 0.00098 0.00109 2.66208 R19 5.39966 -0.00080 0.18486 -0.07869 0.10616 5.50582 A1 2.10688 -0.00011 0.00024 -0.00081 -0.00046 2.10643 A2 2.12906 0.00009 -0.00055 0.00092 0.00033 2.12939 A3 2.04723 0.00003 0.00030 -0.00012 0.00013 2.04736 A4 2.13167 -0.00004 -0.00141 0.00060 -0.00056 2.13110 A5 2.12066 0.00005 0.00002 0.00062 0.00053 2.12119 A6 2.03085 -0.00001 0.00136 -0.00122 0.00002 2.03088 A7 2.04313 0.00015 -0.00141 -0.00030 -0.00130 2.04183 A8 2.09815 0.00038 0.00151 -0.00033 0.00097 2.09912 A9 2.14190 -0.00052 -0.00010 0.00062 0.00031 2.14221 A10 2.04427 0.00017 -0.00147 -0.00025 -0.00128 2.04299 A11 2.14039 -0.00060 0.00002 0.00059 0.00042 2.14081 A12 2.09848 0.00043 0.00133 -0.00033 0.00081 2.09928 A13 2.13202 -0.00015 -0.00118 0.00010 -0.00082 2.13120 A14 2.03056 0.00006 0.00097 -0.00058 0.00026 2.03082 A15 2.12059 0.00009 0.00019 0.00048 0.00054 2.12113 A16 2.10562 -0.00002 -0.00052 0.00036 -0.00005 2.10558 A17 2.04787 -0.00002 0.00060 -0.00063 -0.00009 2.04778 A18 2.12969 0.00004 -0.00008 0.00028 0.00013 2.12983 A19 2.15649 -0.00016 -0.00285 0.00347 0.00063 2.15711 A20 2.15441 0.00022 0.00026 -0.00026 0.00001 2.15442 A21 1.97228 -0.00006 0.00258 -0.00321 -0.00062 1.97165 A22 2.15378 0.00053 -0.00306 0.00206 -0.00100 2.15278 A23 2.15596 -0.00061 -0.00543 0.00456 -0.00088 2.15508 A24 1.97345 0.00008 0.00848 -0.00662 0.00185 1.97530 A25 2.40813 0.00013 0.00980 -0.01270 -0.00289 2.40524 A26 2.26919 -0.00054 0.04122 -0.02205 0.01917 2.28836 A27 2.14442 0.00089 0.16969 -0.01141 0.15827 2.30270 D1 0.00294 -0.00005 -0.00226 0.00367 0.00141 0.00434 D2 -3.14006 -0.00017 -0.00656 0.00331 -0.00326 3.13986 D3 3.14118 0.00008 0.00183 0.00077 0.00260 -3.13941 D4 -0.00182 -0.00004 -0.00247 0.00040 -0.00207 -0.00389 D5 0.02590 0.00010 0.01740 -0.00177 0.01564 0.04154 D6 -3.11464 -0.00001 0.01588 -0.00043 0.01545 -3.09919 D7 -3.11250 -0.00003 0.01350 0.00101 0.01450 -3.09799 D8 0.03015 -0.00013 0.01197 0.00234 0.01431 0.04446 D9 -0.05729 -0.00010 -0.02945 -0.00528 -0.03474 -0.09203 D10 3.08207 -0.00033 -0.02684 -0.01274 -0.03959 3.04248 D11 3.08564 0.00001 -0.02536 -0.00493 -0.03030 3.05535 D12 -0.05819 -0.00021 -0.02275 -0.01239 -0.03515 -0.09333 D13 0.08184 0.00021 0.04553 0.00488 0.05041 0.13224 D14 -3.04922 0.00019 0.05257 0.00279 0.05536 -2.99386 D15 -3.05746 0.00044 0.04285 0.01254 0.05538 -3.00207 D16 0.09467 0.00042 0.04989 0.01045 0.06034 0.15501 D17 -3.12859 0.00057 0.01213 -0.00090 0.01123 -3.11736 D18 0.01878 -0.00006 0.00699 -0.00149 0.00550 0.02428 D19 0.01063 0.00034 0.01489 -0.00880 0.00609 0.01673 D20 -3.12519 -0.00029 0.00975 -0.00939 0.00036 -3.12482 D21 -0.05799 -0.00016 -0.03304 -0.00335 -0.03641 -0.09440 D22 3.08801 -0.00001 -0.02970 -0.00290 -0.03261 3.05541 D23 3.07333 -0.00015 -0.03993 -0.00131 -0.04125 3.03209 D24 -0.06385 0.00000 -0.03658 -0.00085 -0.03744 -0.10129 D25 3.13004 0.00048 -0.00570 0.00218 -0.00351 3.12653 D26 -0.00976 0.00087 -0.00416 0.00757 0.00341 -0.00635 D27 -0.00070 0.00046 0.00159 0.00003 0.00161 0.00092 D28 -3.14050 0.00085 0.00313 0.00541 0.00854 -3.13196 D29 0.00362 0.00000 0.00144 0.00167 0.00310 0.00673 D30 -3.13907 0.00012 0.00303 0.00027 0.00330 -3.13576 D31 3.14058 -0.00016 -0.00207 0.00119 -0.00090 3.13968 D32 -0.00211 -0.00004 -0.00048 -0.00021 -0.00070 -0.00281 D33 -1.32983 0.00042 0.07926 -0.00853 0.07074 -1.25909 D34 1.81339 0.00078 0.08068 -0.00365 0.07703 1.89042 D35 -2.22445 0.00009 0.02588 0.00709 0.03297 -2.19148 D36 0.05703 -0.00010 -0.31632 -0.06685 -0.38317 -0.32614 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 1.179477 0.001800 NO RMS Displacement 0.245979 0.001200 NO Predicted change in Energy=-2.336004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.124046 -1.158990 0.407891 2 6 0 1.940109 -1.351841 1.020306 3 6 0 0.845631 -0.367978 0.937056 4 6 0 1.141894 0.914702 0.242983 5 6 0 2.440077 1.019549 -0.446165 6 6 0 3.372637 0.050948 -0.367514 7 1 0 -1.205127 0.027071 1.415925 8 1 0 3.930648 -1.887678 0.468795 9 1 0 1.739036 -2.251142 1.601637 10 6 0 -0.357092 -0.646991 1.465348 11 6 0 0.289667 1.953316 0.244061 12 1 0 2.611146 1.930158 -1.019874 13 1 0 4.333234 0.132104 -0.872745 14 1 0 0.498882 2.892881 -0.244011 15 8 0 -4.755754 0.089926 -1.923824 16 16 0 -3.627706 -0.008609 -1.090609 17 8 0 -3.163593 0.564060 0.109859 18 1 0 -0.671737 1.935974 0.740185 19 1 0 -0.579795 -1.566185 1.983556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.469188 1.474042 0.000000 4 C 2.873382 2.525589 1.488213 0.000000 5 C 2.437880 2.832666 2.526023 1.473498 0.000000 6 C 1.458425 2.438443 2.874572 2.468804 1.346863 7 H 4.600501 3.456938 2.142659 2.769872 4.211877 8 H 1.088716 2.133901 3.470748 3.959984 3.392775 9 H 2.129807 1.089549 2.187726 3.496439 3.922036 10 C 3.674055 2.443770 1.342938 2.485965 3.775631 11 C 4.212718 3.774994 2.485507 1.343507 2.443890 12 H 3.441572 3.922263 3.496863 2.187386 1.089778 13 H 2.183824 3.393050 3.960914 3.470153 2.133910 14 H 4.871768 4.657607 3.485449 2.136309 2.705269 15 O 8.311915 7.455279 6.306332 6.336999 7.404570 16 S 7.011065 6.104163 4.924563 5.037863 6.187925 17 O 6.526265 5.526968 4.198432 4.321793 5.649580 18 H 4.908889 4.208318 2.765748 2.139968 3.454077 19 H 4.045611 2.706235 2.136048 3.485485 4.659312 6 7 8 9 10 6 C 0.000000 7 H 4.912957 0.000000 8 H 2.183818 5.562329 0.000000 9 H 3.441777 3.727309 2.493713 0.000000 10 C 4.213951 1.084419 4.573526 2.643034 0.000000 11 C 3.673926 2.705198 5.297215 4.649855 2.944730 12 H 2.129993 4.911089 4.305008 5.011603 4.650641 13 H 1.088389 5.993537 2.457911 4.304915 5.298380 14 H 4.043551 3.724500 5.927803 5.604049 4.023094 15 O 8.276132 4.874918 9.224377 7.751888 5.601585 16 S 7.037842 3.486098 7.943007 6.409295 4.199687 17 O 6.573696 2.414489 7.514527 5.846925 3.343717 18 H 4.597530 2.094049 5.989651 4.907735 2.701217 19 H 4.874871 1.803249 4.768853 2.447857 1.078449 11 12 13 14 15 11 C 0.000000 12 H 2.643357 0.000000 13 H 4.573238 2.494039 0.000000 14 H 1.079244 2.447542 4.766493 0.000000 15 O 5.798984 7.646881 9.149659 6.187853 0.000000 16 S 4.579990 6.533537 7.965164 5.115086 1.405862 17 O 3.724654 6.040707 7.573277 4.354579 2.625956 18 H 1.082006 3.724938 5.559247 1.804067 5.213831 19 H 4.021031 5.605988 5.931315 5.099888 5.953902 16 17 18 19 16 S 0.000000 17 O 1.408714 0.000000 18 H 3.983838 2.913556 0.000000 19 H 4.600684 3.837277 3.717464 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.598345 -0.805938 -0.736778 2 6 0 2.578668 -1.435132 -0.121696 3 6 0 1.438267 -0.700308 0.454774 4 6 0 1.514091 0.785869 0.437258 5 6 0 2.634374 1.391095 -0.304270 6 6 0 3.614805 0.647812 -0.852290 7 1 0 -0.488056 -0.882675 1.375105 8 1 0 4.438897 -1.350417 -1.163764 9 1 0 2.551537 -2.520394 -0.029026 10 6 0 0.387606 -1.368056 0.958469 11 6 0 0.624751 1.564774 1.075530 12 1 0 2.633145 2.478220 -0.380254 13 1 0 4.444539 1.096567 -1.395200 14 1 0 0.676871 2.642743 1.081384 15 8 0 -4.649416 0.208786 -0.917627 16 16 0 -3.370040 -0.099960 -0.423339 17 8 0 -2.700333 -0.093388 0.815985 18 1 0 -0.211152 1.175778 1.641820 19 1 0 0.327410 -2.444347 0.990523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0702321 0.3371788 0.3217717 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 308.5087152198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000706 -0.002241 0.002368 Ang= 0.38 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) = -0.147501071718E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9996 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 0.000148006 -0.000043385 0.000148079 2 6 -0.000112755 0.000416226 -0.000015964 3 6 0.000475337 0.000317643 -0.000431933 4 6 -0.000325937 -0.000394011 0.000382796 5 6 -0.000009711 -0.000031176 0.000005668 6 6 -0.000251466 -0.000081358 -0.000069900 7 1 -0.000500824 0.000163923 -0.000187133 8 1 -0.000110676 0.000032302 -0.000123278 9 1 -0.000031500 -0.000049959 0.000083627 10 6 0.000233267 0.000115654 -0.000134551 11 6 0.000590988 -0.000333326 -0.000081982 12 1 0.000023085 0.000039127 0.000053903 13 1 0.000084667 0.000032664 0.000083146 14 1 -0.000359316 -0.000088801 -0.000068650 15 8 0.000685585 -0.000144932 0.000332807 16 16 -0.000157391 0.001045847 0.001174994 17 8 0.000228404 -0.000787123 -0.001059313 18 1 -0.000389625 -0.000026361 -0.000080021 19 1 -0.000220137 -0.000182954 -0.000012294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174994 RMS 0.000361078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001825165 RMS 0.000412289 Search for a local minimum. Step number 23 out of a maximum of 92 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 21 22 23 DE= -2.54D-04 DEPred=-2.34D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 6.0000D-01 1.4057D+00 Trust test= 1.09D+00 RLast= 4.69D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00041 0.00167 0.00592 0.00994 0.01548 Eigenvalues --- 0.01656 0.01861 0.01988 0.02010 0.02121 Eigenvalues --- 0.02270 0.02438 0.02676 0.03121 0.03274 Eigenvalues --- 0.03722 0.04653 0.05611 0.11688 0.15634 Eigenvalues --- 0.15998 0.16000 0.16002 0.16010 0.16024 Eigenvalues --- 0.16112 0.17571 0.21977 0.22131 0.22462 Eigenvalues --- 0.24411 0.25027 0.27052 0.34228 0.34693 Eigenvalues --- 0.34760 0.34827 0.34892 0.35011 0.35494 Eigenvalues --- 0.35553 0.35800 0.35874 0.35984 0.37417 Eigenvalues --- 0.52875 0.54755 0.56165 0.57983 1.04072 Eigenvalues --- 1.12872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.00339686D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13738 -0.29988 0.57022 -0.22134 -0.18638 Iteration 1 RMS(Cart)= 0.20279631 RMS(Int)= 0.03411294 Iteration 2 RMS(Cart)= 0.08063540 RMS(Int)= 0.01193722 Iteration 3 RMS(Cart)= 0.03246842 RMS(Int)= 0.00099078 Iteration 4 RMS(Cart)= 0.00164467 RMS(Int)= 0.00019291 Iteration 5 RMS(Cart)= 0.00000369 RMS(Int)= 0.00019290 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54514 -0.00001 0.00004 0.00001 0.00015 2.54529 R2 2.75602 0.00002 0.00005 0.00062 0.00088 2.75690 R3 2.05737 -0.00011 0.00019 -0.00066 -0.00047 2.05691 R4 2.78554 -0.00035 0.00020 -0.00031 -0.00020 2.78533 R5 2.05895 0.00009 -0.00048 0.00059 0.00011 2.05906 R6 2.81232 -0.00096 0.00030 -0.00110 -0.00101 2.81131 R7 2.53779 0.00029 -0.00058 0.00027 -0.00031 2.53747 R8 2.78451 -0.00015 0.00028 -0.00034 -0.00015 2.78436 R9 2.53886 -0.00064 -0.00009 -0.00067 -0.00076 2.53810 R10 2.54520 -0.00004 0.00004 -0.00001 0.00014 2.54535 R11 2.05938 0.00001 -0.00018 -0.00022 -0.00039 2.05899 R12 2.05676 0.00004 -0.00015 0.00012 -0.00003 2.05673 R13 2.04925 0.00050 0.00137 0.00330 0.00466 2.05392 R14 2.03797 0.00020 -0.00066 0.00081 0.00015 2.03813 R15 2.03947 -0.00012 0.00015 -0.00114 -0.00099 2.03848 R16 2.04469 -0.00016 -0.00217 0.00111 -0.00106 2.04364 R17 2.65669 -0.00076 -0.00068 0.00122 0.00055 2.65724 R18 2.66208 -0.00183 0.00048 0.00077 0.00125 2.66334 R19 5.50582 -0.00080 0.19620 -0.13119 0.06501 5.57083 A1 2.10643 -0.00008 0.00019 -0.00085 -0.00084 2.10559 A2 2.12939 0.00006 -0.00038 0.00100 0.00071 2.13010 A3 2.04736 0.00001 0.00018 -0.00015 0.00013 2.04749 A4 2.13110 -0.00008 -0.00104 0.00031 -0.00124 2.12987 A5 2.12119 0.00007 0.00010 0.00082 0.00116 2.12235 A6 2.03088 0.00001 0.00093 -0.00114 0.00003 2.03090 A7 2.04183 0.00012 -0.00132 -0.00022 -0.00238 2.03945 A8 2.09912 0.00045 0.00137 0.00041 0.00220 2.10132 A9 2.14221 -0.00057 -0.00005 -0.00025 0.00012 2.14233 A10 2.04299 0.00027 -0.00122 0.00028 -0.00178 2.04121 A11 2.14081 -0.00096 -0.00017 -0.00147 -0.00123 2.13958 A12 2.09928 0.00069 0.00129 0.00122 0.00291 2.10220 A13 2.13120 -0.00025 -0.00098 -0.00052 -0.00199 2.12921 A14 2.03082 0.00012 0.00071 -0.00024 0.00071 2.03153 A15 2.12113 0.00013 0.00024 0.00075 0.00123 2.12236 A16 2.10558 -0.00001 -0.00025 0.00042 -0.00001 2.10556 A17 2.04778 -0.00002 0.00035 -0.00070 -0.00026 2.04752 A18 2.12983 0.00003 -0.00009 0.00028 0.00027 2.13010 A19 2.15711 0.00000 -0.00185 0.00391 0.00205 2.15916 A20 2.15442 0.00015 0.00010 0.00015 0.00024 2.15466 A21 1.97165 -0.00015 0.00176 -0.00406 -0.00232 1.96934 A22 2.15278 0.00082 -0.00281 0.00559 0.00275 2.15553 A23 2.15508 -0.00108 -0.00499 0.00033 -0.00469 2.15040 A24 1.97530 0.00027 0.00779 -0.00597 0.00180 1.97710 A25 2.40524 0.00044 0.00706 -0.01491 -0.00785 2.39739 A26 2.28836 -0.00031 0.04280 -0.03191 0.01089 2.29926 A27 2.30270 0.00023 0.20010 -0.04133 0.15878 2.46147 D1 0.00434 -0.00002 -0.00048 0.00430 0.00383 0.00817 D2 3.13986 -0.00011 -0.00479 0.00195 -0.00282 3.13704 D3 -3.13941 0.00008 0.00195 0.00347 0.00541 -3.13400 D4 -0.00389 -0.00001 -0.00236 0.00112 -0.00124 -0.00513 D5 0.04154 0.00006 0.01936 -0.00130 0.01804 0.05958 D6 -3.09919 -0.00002 0.01870 -0.00204 0.01665 -3.08254 D7 -3.09799 -0.00004 0.01704 -0.00051 0.01653 -3.08146 D8 0.04446 -0.00012 0.01639 -0.00125 0.01514 0.05960 D9 -0.09203 -0.00010 -0.03722 -0.00655 -0.04373 -0.13575 D10 3.04248 -0.00026 -0.03540 -0.01518 -0.05056 2.99192 D11 3.05535 -0.00001 -0.03311 -0.00432 -0.03741 3.01794 D12 -0.09333 -0.00017 -0.03130 -0.01294 -0.04424 -0.13757 D13 0.13224 0.00019 0.05541 0.00580 0.06119 0.19343 D14 -2.99386 0.00011 0.06331 0.00384 0.06713 -2.92673 D15 -3.00207 0.00035 0.05354 0.01465 0.06818 -2.93389 D16 0.15501 0.00027 0.06144 0.01269 0.07413 0.22914 D17 -3.11736 0.00028 0.01159 0.00465 0.01627 -3.10109 D18 0.02428 -0.00004 0.00764 -0.00007 0.00760 0.03188 D19 0.01673 0.00012 0.01352 -0.00448 0.00901 0.02574 D20 -3.12482 -0.00021 0.00957 -0.00920 0.00034 -3.12448 D21 -0.09440 -0.00013 -0.03982 -0.00322 -0.04302 -0.13742 D22 3.05541 -0.00003 -0.03660 -0.00116 -0.03774 3.01766 D23 3.03209 -0.00007 -0.04753 -0.00134 -0.04886 2.98322 D24 -0.10129 0.00003 -0.04431 0.00073 -0.04359 -0.14488 D25 3.12653 0.00057 -0.00859 0.00793 -0.00068 3.12585 D26 -0.00635 0.00075 -0.00476 0.01592 0.01114 0.00479 D27 0.00092 0.00050 -0.00043 0.00592 0.00551 0.00642 D28 -3.13196 0.00067 0.00341 0.01391 0.01733 -3.11463 D29 0.00673 0.00000 0.00220 0.00080 0.00299 0.00972 D30 -3.13576 0.00009 0.00288 0.00158 0.00445 -3.13131 D31 3.13968 -0.00010 -0.00119 -0.00137 -0.00256 3.13713 D32 -0.00281 -0.00002 -0.00051 -0.00059 -0.00110 -0.00391 D33 -1.25909 0.00058 0.13476 -0.04451 0.09024 -1.16885 D34 1.89042 0.00073 0.13826 -0.03730 0.10097 1.99139 D35 -2.19148 0.00005 0.03230 0.00461 0.03692 -2.15456 D36 -0.32614 -0.00009 -0.46080 -0.03739 -0.49819 -0.82433 Item Value Threshold Converged? Maximum Force 0.001825 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 1.106227 0.001800 NO RMS Displacement 0.288359 0.001200 NO Predicted change in Energy=-1.777549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.249476 -1.086767 0.591714 2 6 0 2.016603 -1.326402 1.078304 3 6 0 0.885420 -0.416192 0.824479 4 6 0 1.198956 0.875000 0.155368 5 6 0 2.549635 1.020891 -0.415022 6 6 0 3.514923 0.104802 -0.207071 7 1 0 -1.238672 -0.155792 0.981881 8 1 0 4.083383 -1.762358 0.773208 9 1 0 1.799942 -2.213301 1.673040 10 6 0 -0.361859 -0.768051 1.175944 11 6 0 0.317086 1.885492 0.083688 12 1 0 2.731818 1.918321 -1.005436 13 1 0 4.515639 0.216391 -0.620199 14 1 0 0.533514 2.832524 -0.385269 15 8 0 -5.341144 0.408458 -1.408928 16 16 0 -4.026074 0.165267 -0.974524 17 8 0 -3.245955 0.431218 0.168729 18 1 0 -0.676418 1.835802 0.507964 19 1 0 -0.600073 -1.694030 1.674989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346912 0.000000 3 C 2.468321 1.473935 0.000000 4 C 2.871159 2.523198 1.487679 0.000000 5 C 2.438343 2.832654 2.524119 1.473418 0.000000 6 C 1.458889 2.438339 2.872249 2.467442 1.346939 7 H 4.600262 3.460699 2.145775 2.772668 4.205614 8 H 1.088469 2.134179 3.470124 3.956931 3.392750 9 H 2.130608 1.089606 2.187694 3.493152 3.921994 10 C 3.672144 2.445071 1.342773 2.485425 3.769388 11 C 4.206106 3.767478 2.483853 1.343104 2.445511 12 H 3.442298 3.921956 3.493955 2.187613 1.089569 13 H 2.184061 3.392684 3.957997 3.469244 2.134125 14 H 4.867421 4.651696 3.484463 2.137055 2.710654 15 O 8.946341 7.958172 6.666203 6.740741 7.976673 16 S 7.546808 6.553863 5.262821 5.392710 6.654704 17 O 6.683848 5.622373 4.268065 4.467030 5.854686 18 H 4.895004 4.192516 2.758804 2.136468 3.453028 19 H 4.044908 2.708907 2.136101 3.485064 4.653988 6 7 8 9 10 6 C 0.000000 7 H 4.906953 0.000000 8 H 2.184120 5.563171 0.000000 9 H 3.442321 3.734196 2.495426 0.000000 10 C 4.207618 1.086887 4.572857 2.647496 0.000000 11 C 3.671725 2.719187 5.288407 4.639505 2.948777 12 H 2.130608 4.900629 4.305543 5.011280 4.641752 13 H 1.088374 5.984753 2.458429 4.305502 5.290108 14 H 4.044876 3.733601 5.920860 5.594714 4.025323 15 O 8.942404 4.781697 9.914427 8.207756 5.732279 16 S 7.580190 3.420557 8.516666 6.827125 4.349950 17 O 6.779178 2.243877 7.674397 5.892157 3.281881 18 H 4.590749 2.123011 5.972673 4.887228 2.706511 19 H 4.869409 1.803991 4.769972 2.455548 1.078531 11 12 13 14 15 11 C 0.000000 12 H 2.649189 0.000000 13 H 4.572658 2.495394 0.000000 14 H 1.078718 2.460267 4.770394 0.000000 15 O 6.035321 8.222847 9.890154 6.437048 0.000000 16 S 4.789784 6.981637 8.549211 5.315198 1.406150 17 O 3.849339 6.270878 7.804543 4.511937 2.622849 18 H 1.081447 3.730049 5.554520 1.804233 5.241322 19 H 4.023233 5.597791 5.923521 5.100920 6.033967 16 17 18 19 16 S 0.000000 17 O 1.409377 0.000000 18 H 4.025998 2.947958 0.000000 19 H 4.713214 3.712977 3.718534 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.850013 -0.831879 -0.480147 2 6 0 2.737300 -1.438942 -0.024610 3 6 0 1.519269 -0.683281 0.318703 4 6 0 1.624549 0.800647 0.310881 5 6 0 2.845310 1.380460 -0.276078 6 6 0 3.892873 0.617290 -0.642720 7 1 0 -0.560037 -0.826261 0.828992 8 1 0 4.747305 -1.390396 -0.740320 9 1 0 2.686670 -2.520351 0.098803 10 6 0 0.377192 -1.328918 0.604799 11 6 0 0.675618 1.595954 0.831406 12 1 0 2.862054 2.464273 -0.386675 13 1 0 4.798701 1.045600 -1.067673 14 1 0 0.743234 2.672448 0.846281 15 8 0 -5.038125 0.186590 -0.507226 16 16 0 -3.654749 -0.040602 -0.398079 17 8 0 -2.711999 -0.221308 0.633866 18 1 0 -0.225505 1.217868 1.294609 19 1 0 0.291816 -2.403798 0.628719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4966072 0.3026572 0.2834419 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 306.1175461857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000213 -0.001480 0.001328 Ang= -0.23 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) = -0.148234813525E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9996 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 0.000017083 0.000069002 0.000028169 2 6 -0.000041393 0.000181947 0.000042060 3 6 0.000109592 0.000097372 -0.000169240 4 6 -0.000125355 -0.000293553 0.000100826 5 6 0.000159663 -0.000010130 -0.000039579 6 6 -0.000199942 -0.000097004 0.000043004 7 1 0.000310658 0.000033497 0.000660920 8 1 -0.000088055 0.000020075 -0.000108383 9 1 0.000021607 0.000024619 0.000090448 10 6 -0.000010348 0.000062320 -0.000794940 11 6 0.000448157 -0.000041839 0.000548913 12 1 -0.000011591 -0.000014971 -0.000000745 13 1 0.000027799 0.000024224 0.000075165 14 1 -0.000240461 -0.000169039 -0.000271980 15 8 0.000865605 -0.000332713 -0.000118317 16 16 -0.000219471 0.000918404 0.001800990 17 8 -0.000201647 -0.000441807 -0.001690650 18 1 -0.000665376 0.000079298 -0.000224188 19 1 -0.000156524 -0.000109701 0.000027527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800990 RMS 0.000435166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833114 RMS 0.000298390 Search for a local minimum. Step number 24 out of a maximum of 92 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 21 23 24 DE= -7.34D-05 DEPred=-1.78D-04 R= 4.13D-01 Trust test= 4.13D-01 RLast= 5.77D-01 DXMaxT set to 6.00D-01 ITU= 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00068 0.00115 0.00637 0.01044 0.01552 Eigenvalues --- 0.01663 0.01875 0.01991 0.02012 0.02123 Eigenvalues --- 0.02272 0.02438 0.02589 0.03150 0.03385 Eigenvalues --- 0.04263 0.04863 0.05634 0.11692 0.15551 Eigenvalues --- 0.15998 0.16001 0.16002 0.16015 0.16021 Eigenvalues --- 0.16127 0.17869 0.21964 0.22360 0.22749 Eigenvalues --- 0.24339 0.25021 0.28082 0.34297 0.34689 Eigenvalues --- 0.34799 0.34824 0.34850 0.35012 0.35511 Eigenvalues --- 0.35714 0.35882 0.35914 0.36174 0.37369 Eigenvalues --- 0.52859 0.54756 0.56277 0.58094 1.02346 Eigenvalues --- 1.12887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.80706657D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39073 -1.35345 1.30963 -0.39917 0.05225 Iteration 1 RMS(Cart)= 0.26258351 RMS(Int)= 0.02935922 Iteration 2 RMS(Cart)= 0.08166605 RMS(Int)= 0.00281431 Iteration 3 RMS(Cart)= 0.00427465 RMS(Int)= 0.00023566 Iteration 4 RMS(Cart)= 0.00002140 RMS(Int)= 0.00023547 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54529 -0.00013 -0.00002 -0.00031 -0.00046 2.54484 R2 2.75690 -0.00018 0.00031 -0.00048 -0.00042 2.75648 R3 2.05691 -0.00010 -0.00024 -0.00006 -0.00029 2.05661 R4 2.78533 -0.00018 0.00011 -0.00048 -0.00026 2.78507 R5 2.05906 0.00003 0.00048 -0.00004 0.00044 2.05949 R6 2.81131 -0.00029 -0.00004 -0.00012 0.00010 2.81140 R7 2.53747 -0.00016 0.00005 -0.00024 -0.00018 2.53729 R8 2.78436 0.00004 0.00002 -0.00030 -0.00016 2.78420 R9 2.53810 0.00002 -0.00035 0.00045 0.00010 2.53820 R10 2.54535 -0.00012 -0.00004 -0.00019 -0.00036 2.54499 R11 2.05899 -0.00001 0.00014 -0.00002 0.00011 2.05910 R12 2.05673 0.00000 0.00012 -0.00001 0.00011 2.05684 R13 2.05392 -0.00035 -0.00101 -0.00198 -0.00299 2.05092 R14 2.03813 0.00014 0.00053 0.00051 0.00104 2.03917 R15 2.03848 -0.00008 -0.00015 -0.00017 -0.00032 2.03816 R16 2.04364 0.00010 0.00181 0.00082 0.00263 2.04627 R17 2.65724 -0.00083 0.00074 0.00170 0.00245 2.65969 R18 2.66334 -0.00183 -0.00038 0.00140 0.00102 2.66436 R19 5.57083 -0.00046 -0.19933 -0.12242 -0.32175 5.24908 A1 2.10559 -0.00001 -0.00012 -0.00001 0.00010 2.10569 A2 2.13010 0.00002 0.00036 0.00007 0.00031 2.13041 A3 2.04749 -0.00001 -0.00024 -0.00006 -0.00041 2.04708 A4 2.12987 -0.00001 0.00084 -0.00040 0.00104 2.13091 A5 2.12235 0.00000 0.00004 0.00005 -0.00020 2.12215 A6 2.03090 0.00001 -0.00088 0.00036 -0.00080 2.03010 A7 2.03945 0.00007 0.00102 -0.00006 0.00199 2.04143 A8 2.10132 -0.00001 -0.00088 0.00011 -0.00127 2.10005 A9 2.14233 -0.00006 -0.00016 -0.00006 -0.00072 2.14161 A10 2.04121 -0.00003 0.00124 -0.00073 0.00155 2.04275 A11 2.13958 0.00005 -0.00090 0.00104 -0.00036 2.13922 A12 2.10220 -0.00002 -0.00027 -0.00033 -0.00109 2.10110 A13 2.12921 -0.00006 0.00062 -0.00015 0.00109 2.13030 A14 2.03153 0.00002 -0.00052 0.00000 -0.00081 2.03072 A15 2.12236 0.00003 -0.00009 0.00011 -0.00026 2.12210 A16 2.10556 0.00003 0.00034 -0.00001 0.00056 2.10612 A17 2.04752 -0.00004 -0.00040 -0.00008 -0.00060 2.04692 A18 2.13010 0.00000 0.00006 0.00009 0.00003 2.13014 A19 2.15916 0.00003 0.00207 -0.00174 0.00035 2.15951 A20 2.15466 0.00011 -0.00011 0.00174 0.00164 2.15629 A21 1.96934 -0.00014 -0.00198 0.00001 -0.00196 1.96738 A22 2.15553 0.00003 0.00410 -0.00086 0.00326 2.15879 A23 2.15040 0.00017 0.00249 0.00189 0.00439 2.15479 A24 1.97710 -0.00019 -0.00662 -0.00096 -0.00756 1.96953 A25 2.39739 0.00114 -0.00786 -0.00849 -0.01635 2.38104 A26 2.29926 0.00001 -0.04255 -0.03047 -0.07301 2.22624 A27 2.46147 -0.00047 -0.19564 -0.03234 -0.22799 2.23348 D1 0.00817 0.00002 0.00163 -0.00068 0.00094 0.00912 D2 3.13704 0.00007 0.00623 -0.00036 0.00585 -3.14029 D3 -3.13400 0.00002 -0.00160 0.00129 -0.00031 -3.13430 D4 -0.00513 0.00007 0.00300 0.00161 0.00460 -0.00053 D5 0.05958 -0.00003 -0.01881 0.00400 -0.01479 0.04480 D6 -3.08254 -0.00004 -0.01806 0.00107 -0.01699 -3.09953 D7 -3.08146 -0.00004 -0.01572 0.00212 -0.01359 -3.09505 D8 0.05960 -0.00004 -0.01498 -0.00081 -0.01579 0.04381 D9 -0.13575 0.00000 0.03446 -0.00550 0.02892 -0.10683 D10 2.99192 0.00006 0.03513 -0.00644 0.02866 3.02059 D11 3.01794 -0.00005 0.03008 -0.00580 0.02425 3.04219 D12 -0.13757 0.00002 0.03075 -0.00674 0.02400 -0.11358 D13 0.19343 -0.00002 -0.05270 0.00828 -0.04441 0.14902 D14 -2.92673 -0.00012 -0.05942 0.00926 -0.05015 -2.97688 D15 -2.93389 -0.00008 -0.05339 0.00925 -0.04415 -2.97804 D16 0.22914 -0.00019 -0.06012 0.01023 -0.04988 0.17925 D17 -3.10109 -0.00058 -0.01236 -0.00179 -0.01418 -3.11527 D18 0.03188 -0.00007 -0.00685 -0.00021 -0.00708 0.02480 D19 0.02574 -0.00051 -0.01166 -0.00279 -0.01443 0.01131 D20 -3.12448 0.00000 -0.00615 -0.00121 -0.00733 -3.13181 D21 -0.13742 0.00002 0.03865 -0.00542 0.03319 -0.10423 D22 3.01766 -0.00001 0.03478 -0.00316 0.03160 3.04926 D23 2.98322 0.00012 0.04519 -0.00637 0.03880 3.02203 D24 -0.14488 0.00009 0.04132 -0.00411 0.03721 -0.10767 D25 3.12585 0.00027 0.00527 0.00417 0.00946 3.13531 D26 0.00479 -0.00018 0.00244 -0.00009 0.00238 0.00717 D27 0.00642 0.00017 -0.00167 0.00519 0.00350 0.00992 D28 -3.11463 -0.00029 -0.00450 0.00093 -0.00358 -3.11821 D29 0.00972 0.00001 -0.00270 -0.00070 -0.00340 0.00632 D30 -3.13131 0.00002 -0.00347 0.00237 -0.00109 -3.13240 D31 3.13713 0.00004 0.00136 -0.00308 -0.00173 3.13540 D32 -0.00391 0.00005 0.00059 -0.00001 0.00058 -0.00333 D33 -1.16885 0.00019 -0.12696 -0.03313 -0.16008 -1.32892 D34 1.99139 -0.00022 -0.12955 -0.03700 -0.16657 1.82482 D35 -2.15456 0.00002 -0.03164 0.00673 -0.02491 -2.17948 D36 -0.82433 -0.00011 0.35756 -0.00915 0.34841 -0.47592 Item Value Threshold Converged? Maximum Force 0.001833 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 1.309199 0.001800 NO RMS Displacement 0.325873 0.001200 NO Predicted change in Energy=-2.815783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.143736 -1.126274 0.410792 2 6 0 1.984303 -1.340139 1.061561 3 6 0 0.852641 -0.400000 0.974622 4 6 0 1.089507 0.875300 0.246032 5 6 0 2.362052 1.002392 -0.485537 6 6 0 3.328114 0.067347 -0.407118 7 1 0 -1.207981 -0.073860 1.471094 8 1 0 3.976732 -1.824156 0.469983 9 1 0 1.830382 -2.225850 1.677653 10 6 0 -0.332447 -0.713130 1.522612 11 6 0 0.206706 1.887558 0.254475 12 1 0 2.486216 1.902251 -1.087307 13 1 0 4.271536 0.165437 -0.940994 14 1 0 0.362281 2.821380 -0.262280 15 8 0 -4.648346 0.364699 -1.978026 16 16 0 -3.492888 0.157572 -1.201547 17 8 0 -3.056825 0.504588 0.093556 18 1 0 -0.732732 1.855981 0.792061 19 1 0 -0.516784 -1.629825 2.061228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346671 0.000000 3 C 2.468702 1.473797 0.000000 4 C 2.872856 2.524662 1.487730 0.000000 5 C 2.438371 2.832606 2.525290 1.473335 0.000000 6 C 1.458665 2.438004 2.873253 2.467946 1.346749 7 H 4.601006 3.458592 2.144532 2.771305 4.210922 8 H 1.088313 2.134012 3.470277 3.958950 3.392577 9 H 2.130470 1.089838 2.187226 3.495078 3.922195 10 C 3.672965 2.443980 1.342675 2.484898 3.773063 11 C 4.211147 3.772170 2.483700 1.343158 2.444720 12 H 3.442178 3.922070 3.495779 2.187056 1.089628 13 H 2.183524 3.392406 3.959563 3.469617 2.134025 14 H 4.875807 4.658514 3.485351 2.138800 2.712499 15 O 8.285287 7.492503 6.289973 6.174957 7.195822 16 S 6.949293 6.112645 4.891853 4.858906 5.958751 17 O 6.419291 5.454633 4.108343 4.165662 5.472421 18 H 4.905733 4.203581 2.763365 2.140196 3.455222 19 H 4.046839 2.709002 2.137407 3.485794 4.658570 6 7 8 9 10 6 C 0.000000 7 H 4.911596 0.000000 8 H 2.183528 5.563004 0.000000 9 H 3.442125 3.728992 2.495324 0.000000 10 C 4.211022 1.085302 4.572901 2.643896 0.000000 11 C 3.673426 2.707150 5.294937 4.645631 2.943201 12 H 2.130333 4.908922 4.304985 5.011620 4.647230 13 H 1.088434 5.991706 2.456877 4.305206 5.295081 14 H 4.049919 3.721925 5.931397 5.602963 4.020105 15 O 8.135114 4.891305 9.229073 7.877109 5.660668 16 S 6.867702 3.523829 7.906737 6.504437 4.262341 17 O 6.419447 2.377064 7.418603 5.818028 3.308667 18 H 4.596489 2.100294 5.985499 4.900528 2.700790 19 H 4.874050 1.801954 4.770902 2.451849 1.079081 11 12 13 14 15 11 C 0.000000 12 H 2.645139 0.000000 13 H 4.573586 2.495054 0.000000 14 H 1.078547 2.456943 4.774616 0.000000 15 O 5.556500 7.352511 8.982172 5.838274 0.000000 16 S 4.335880 6.229497 7.768798 4.779165 1.407446 17 O 3.548117 5.837225 7.408791 4.145410 2.616097 18 H 1.082839 3.727706 5.559147 1.800745 5.022881 19 H 4.019922 5.604180 5.929950 5.097516 6.112569 16 17 18 19 16 S 0.000000 17 O 1.409917 0.000000 18 H 3.804935 2.777693 0.000000 19 H 4.764209 3.857364 3.715947 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.622686 -0.564867 -0.807518 2 6 0 2.663958 -1.350020 -0.280359 3 6 0 1.461857 -0.792183 0.364505 4 6 0 1.412449 0.684733 0.536600 5 6 0 2.470504 1.471468 -0.120884 6 6 0 3.509581 0.888207 -0.748465 7 1 0 -0.454535 -1.248806 1.211826 8 1 0 4.506977 -0.977339 -1.289517 9 1 0 2.733361 -2.437100 -0.314823 10 6 0 0.464010 -1.601731 0.754004 11 6 0 0.466770 1.296114 1.268705 12 1 0 2.374188 2.555278 -0.062844 13 1 0 4.295551 1.469623 -1.226895 14 1 0 0.417035 2.364194 1.410115 15 8 0 -4.609164 0.374532 -0.795335 16 16 0 -3.294544 0.002526 -0.457272 17 8 0 -2.610774 -0.380486 0.714746 18 1 0 -0.320492 0.765913 1.789901 19 1 0 0.489229 -2.674871 0.643770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0828524 0.3489223 0.3309915 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 309.7982180858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996482 -0.083079 0.002595 -0.010695 Ang= -9.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.148704534428E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9996 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 0.000116628 0.000149316 -0.000080399 2 6 -0.000239829 0.000097294 0.000222731 3 6 0.000282074 0.000102916 -0.000511014 4 6 -0.000325602 -0.000103951 0.000323732 5 6 -0.000104179 0.000068474 -0.000085363 6 6 0.000023119 -0.000150442 0.000050102 7 1 -0.000152813 0.000152945 -0.000485072 8 1 0.000004182 -0.000059505 -0.000011063 9 1 0.000049933 -0.000010232 -0.000029770 10 6 -0.000283049 -0.000124852 0.000404746 11 6 -0.000050073 0.000251173 0.000360858 12 1 0.000042669 -0.000001448 -0.000030038 13 1 0.000035720 0.000039880 -0.000001652 14 1 0.000213852 -0.000085994 -0.000176729 15 8 0.001097470 -0.000482528 -0.000045279 16 16 -0.001125687 0.001175482 0.001593382 17 8 0.000727077 -0.000526160 -0.000997031 18 1 -0.000370081 -0.000463796 -0.000382132 19 1 0.000058588 -0.000028573 -0.000120010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593382 RMS 0.000430387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001956190 RMS 0.000423900 Search for a local minimum. Step number 25 out of a maximum of 92 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 23 24 25 DE= -4.70D-05 DEPred=-2.82D-06 R= 1.67D+01 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 1.0091D+00 1.7875D+00 Trust test= 1.67D+01 RLast= 5.96D-01 DXMaxT set to 1.01D+00 ITU= 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 ITU= 1 1 1 0 0 Eigenvalues --- 0.00065 0.00104 0.00619 0.01065 0.01545 Eigenvalues --- 0.01654 0.01866 0.01983 0.02008 0.02120 Eigenvalues --- 0.02246 0.02415 0.02446 0.03148 0.03311 Eigenvalues --- 0.03740 0.04915 0.05721 0.11590 0.15756 Eigenvalues --- 0.15996 0.15999 0.16002 0.16004 0.16026 Eigenvalues --- 0.16263 0.17852 0.21933 0.22447 0.23516 Eigenvalues --- 0.24395 0.25042 0.27291 0.34284 0.34612 Eigenvalues --- 0.34764 0.34831 0.34874 0.35012 0.35523 Eigenvalues --- 0.35745 0.35857 0.35904 0.36035 0.37304 Eigenvalues --- 0.52872 0.54768 0.56276 0.57987 0.97910 Eigenvalues --- 1.12917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.97737273D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17351 0.35001 -0.69469 -0.10898 0.28016 Iteration 1 RMS(Cart)= 0.13722650 RMS(Int)= 0.00992191 Iteration 2 RMS(Cart)= 0.03405017 RMS(Int)= 0.00071997 Iteration 3 RMS(Cart)= 0.00112864 RMS(Int)= 0.00004240 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00004240 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54484 0.00018 0.00003 0.00025 0.00031 2.54514 R2 2.75648 0.00001 0.00026 -0.00022 0.00008 2.75656 R3 2.05661 0.00004 -0.00007 -0.00016 -0.00023 2.05638 R4 2.78507 -0.00015 -0.00029 -0.00023 -0.00055 2.78452 R5 2.05949 -0.00002 -0.00014 0.00010 -0.00003 2.05946 R6 2.81140 -0.00051 -0.00065 -0.00037 -0.00108 2.81033 R7 2.53729 0.00025 -0.00036 0.00032 -0.00003 2.53726 R8 2.78420 0.00001 -0.00015 0.00042 0.00025 2.78445 R9 2.53820 -0.00042 -0.00042 0.00051 0.00009 2.53829 R10 2.54499 0.00011 0.00003 0.00020 0.00026 2.54525 R11 2.05910 0.00002 -0.00013 -0.00015 -0.00028 2.05882 R12 2.05684 0.00004 -0.00005 0.00011 0.00006 2.05690 R13 2.05092 0.00024 0.00121 0.00138 0.00259 2.05352 R14 2.03917 -0.00005 -0.00004 0.00015 0.00011 2.03928 R15 2.03816 0.00004 -0.00014 -0.00053 -0.00068 2.03748 R16 2.04627 -0.00019 -0.00105 0.00075 -0.00030 2.04597 R17 2.65969 -0.00095 0.00035 -0.00106 -0.00071 2.65898 R18 2.66436 -0.00158 0.00077 -0.00175 -0.00099 2.66337 R19 5.24908 -0.00080 0.04291 -0.04754 -0.00462 5.24446 A1 2.10569 0.00001 -0.00017 -0.00026 -0.00047 2.10522 A2 2.13041 -0.00003 0.00008 0.00015 0.00025 2.13066 A3 2.04708 0.00002 0.00010 0.00011 0.00022 2.04731 A4 2.13091 -0.00013 -0.00095 -0.00012 -0.00118 2.12973 A5 2.12215 0.00000 0.00042 -0.00008 0.00039 2.12254 A6 2.03010 0.00012 0.00051 0.00020 0.00077 2.03087 A7 2.04143 0.00012 -0.00121 0.00037 -0.00103 2.04040 A8 2.10005 0.00039 0.00135 -0.00003 0.00142 2.10147 A9 2.14161 -0.00051 -0.00017 -0.00036 -0.00044 2.14117 A10 2.04275 0.00015 -0.00098 -0.00052 -0.00167 2.04108 A11 2.13922 -0.00055 -0.00077 0.00157 0.00089 2.14012 A12 2.10110 0.00040 0.00168 -0.00102 0.00075 2.10185 A13 2.13030 -0.00016 -0.00115 -0.00012 -0.00137 2.12893 A14 2.03072 0.00013 0.00058 0.00015 0.00077 2.03150 A15 2.12210 0.00003 0.00054 -0.00003 0.00055 2.12265 A16 2.10612 -0.00002 -0.00016 0.00026 0.00008 2.10620 A17 2.04692 0.00004 0.00008 -0.00018 -0.00008 2.04684 A18 2.13014 -0.00002 0.00007 -0.00008 0.00000 2.13014 A19 2.15951 -0.00032 -0.00038 -0.00004 -0.00042 2.15910 A20 2.15629 0.00008 0.00058 0.00015 0.00073 2.15702 A21 1.96738 0.00025 -0.00021 -0.00011 -0.00032 1.96706 A22 2.15879 0.00016 0.00069 -0.00184 -0.00114 2.15765 A23 2.15479 -0.00086 -0.00415 0.00346 -0.00068 2.15411 A24 1.96953 0.00071 0.00340 -0.00159 0.00182 1.97135 A25 2.38104 0.00196 -0.00199 0.00785 0.00586 2.38690 A26 2.22624 -0.00030 0.00849 -0.00669 0.00180 2.22804 A27 2.23348 0.00075 0.09143 -0.00026 0.09117 2.32465 D1 0.00912 -0.00004 0.00078 0.00215 0.00293 0.01205 D2 -3.14029 -0.00013 -0.00320 0.00301 -0.00019 -3.14048 D3 -3.13430 0.00005 0.00327 0.00039 0.00366 -3.13065 D4 -0.00053 -0.00004 -0.00071 0.00125 0.00054 0.00001 D5 0.04480 0.00007 0.01246 -0.00178 0.01067 0.05547 D6 -3.09953 0.00003 0.01062 -0.00048 0.01013 -3.08940 D7 -3.09505 -0.00001 0.01008 -0.00010 0.00998 -3.08508 D8 0.04381 -0.00005 0.00824 0.00120 0.00944 0.05325 D9 -0.10683 -0.00011 -0.02574 -0.00310 -0.02883 -0.13566 D10 3.02059 -0.00023 -0.02777 -0.00480 -0.03256 2.98802 D11 3.04219 -0.00002 -0.02196 -0.00391 -0.02587 3.01632 D12 -0.11358 -0.00014 -0.02399 -0.00561 -0.02960 -0.14317 D13 0.14902 0.00023 0.03712 0.00346 0.04058 0.18960 D14 -2.97688 0.00015 0.04168 0.00117 0.04285 -2.93403 D15 -2.97804 0.00034 0.03920 0.00520 0.04439 -2.93364 D16 0.17925 0.00026 0.04375 0.00291 0.04666 0.22591 D17 -3.11527 0.00039 0.01097 -0.00860 0.00238 -3.11289 D18 0.02480 -0.00003 0.00573 -0.00621 -0.00048 0.02432 D19 0.01131 0.00027 0.00882 -0.01039 -0.00158 0.00973 D20 -3.13181 -0.00014 0.00357 -0.00800 -0.00444 -3.13625 D21 -0.10423 -0.00018 -0.02609 -0.00327 -0.02934 -0.13357 D22 3.04926 -0.00009 -0.02254 -0.00320 -0.02574 3.02352 D23 3.02203 -0.00011 -0.03056 -0.00101 -0.03156 2.99047 D24 -0.10767 -0.00002 -0.02701 -0.00094 -0.02795 -0.13562 D25 3.13531 0.00049 0.00041 0.00712 0.00753 -3.14035 D26 0.00717 0.00064 0.00462 0.00339 0.00801 0.01518 D27 0.00992 0.00041 0.00514 0.00475 0.00989 0.01981 D28 -3.11821 0.00056 0.00934 0.00103 0.01037 -3.10784 D29 0.00632 0.00003 0.00110 0.00239 0.00349 0.00982 D30 -3.13240 0.00007 0.00303 0.00103 0.00406 -3.12835 D31 3.13540 -0.00006 -0.00263 0.00232 -0.00030 3.13510 D32 -0.00333 -0.00003 -0.00070 0.00096 0.00027 -0.00306 D33 -1.32892 0.00072 0.07433 -0.00256 0.07177 -1.25715 D34 1.82482 0.00085 0.07814 -0.00591 0.07223 1.89705 D35 -2.17948 0.00007 0.02033 0.00455 0.02487 -2.15460 D36 -0.47592 0.00021 -0.25144 -0.02809 -0.27953 -0.75545 Item Value Threshold Converged? Maximum Force 0.001956 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.607380 0.001800 NO RMS Displacement 0.163816 0.001200 NO Predicted change in Energy=-1.021071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.206557 -1.090573 0.516045 2 6 0 2.011911 -1.323332 1.092762 3 6 0 0.863750 -0.419268 0.904039 4 6 0 1.124572 0.860348 0.192561 5 6 0 2.432758 1.000861 -0.470770 6 6 0 3.412632 0.089854 -0.315791 7 1 0 -1.243086 -0.155501 1.211674 8 1 0 4.052161 -1.762912 0.646719 9 1 0 1.840388 -2.199329 1.717998 10 6 0 -0.355547 -0.768208 1.344819 11 6 0 0.233624 1.864989 0.159351 12 1 0 2.572021 1.890882 -1.083498 13 1 0 4.383584 0.198670 -0.795551 14 1 0 0.405239 2.798517 -0.352087 15 8 0 -4.969757 0.485148 -1.660019 16 16 0 -3.703162 0.233994 -1.100998 17 8 0 -3.072860 0.431708 0.144001 18 1 0 -0.728160 1.825730 0.654961 19 1 0 -0.560422 -1.690306 1.866647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346832 0.000000 3 C 2.467779 1.473506 0.000000 4 C 2.871480 2.523130 1.487160 0.000000 5 C 2.438579 2.832599 2.523619 1.473467 0.000000 6 C 1.458708 2.437855 2.871235 2.467245 1.346887 7 H 4.599737 3.460199 2.145454 2.770622 4.204715 8 H 1.088192 2.134199 3.469519 3.957086 3.392594 9 H 2.130832 1.089822 2.187457 3.492989 3.922095 10 C 3.671426 2.444699 1.342658 2.484078 3.768371 11 C 4.207245 3.768150 2.483838 1.343204 2.445396 12 H 3.442419 3.921862 3.493607 2.187565 1.089480 13 H 2.183536 3.392204 3.957232 3.469199 2.134178 14 H 4.870940 4.653882 3.484569 2.137892 2.712284 15 O 8.606408 7.719591 6.436005 6.380727 7.515151 16 S 7.218969 6.316637 5.030269 5.037125 6.215688 17 O 6.472004 5.462161 4.098623 4.219541 5.568995 18 H 4.899604 4.197172 2.763374 2.139718 3.455298 19 H 4.046472 2.711174 2.137854 3.485341 4.654571 6 7 8 9 10 6 C 0.000000 7 H 4.906023 0.000000 8 H 2.183613 5.562606 0.000000 9 H 3.442181 3.733820 2.496004 0.000000 10 C 4.206313 1.086675 4.572163 2.647547 0.000000 11 C 3.671914 2.714855 5.289653 4.640017 2.947233 12 H 2.130657 4.900056 4.305192 5.011336 4.640920 13 H 1.088466 5.984464 2.457191 4.305366 5.289178 14 H 4.047540 3.726734 5.924887 5.596728 4.022413 15 O 8.498685 4.748171 9.579657 8.061978 5.647201 16 S 7.160436 3.398842 8.196779 6.678229 4.265319 17 O 6.510751 2.198365 7.472282 5.791358 3.203989 18 H 4.593667 2.121404 5.977448 4.891685 2.709845 19 H 4.870027 1.802955 4.771731 2.458677 1.079140 11 12 13 14 15 11 C 0.000000 12 H 2.648291 0.000000 13 H 4.572814 2.495647 0.000000 14 H 1.078190 2.460429 4.773164 0.000000 15 O 5.682362 7.693301 9.397572 5.996077 0.000000 16 S 4.443749 6.490262 8.092589 4.900673 1.407070 17 O 3.603799 5.958240 7.519017 4.236161 2.618314 18 H 1.082681 3.730641 5.557089 1.801402 5.014722 19 H 4.023120 5.598256 5.924418 5.099491 6.050803 16 17 18 19 16 S 0.000000 17 O 1.409395 0.000000 18 H 3.803636 2.775247 0.000000 19 H 4.731455 3.712519 3.722745 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.748229 -0.667768 -0.626919 2 6 0 2.717534 -1.385915 -0.141234 3 6 0 1.477168 -0.748934 0.335178 4 6 0 1.474341 0.735536 0.424541 5 6 0 2.607133 1.443987 -0.196734 6 6 0 3.677210 0.788037 -0.685374 7 1 0 -0.542315 -1.081756 0.978520 8 1 0 4.660689 -1.137892 -0.988252 9 1 0 2.753657 -2.473893 -0.089158 10 6 0 0.406125 -1.496039 0.647318 11 6 0 0.506598 1.421112 1.055141 12 1 0 2.540719 2.531020 -0.227007 13 1 0 4.520056 1.310961 -1.133614 14 1 0 0.487824 2.496620 1.128777 15 8 0 -4.805880 0.279389 -0.607174 16 16 0 -3.436227 0.009506 -0.430928 17 8 0 -2.592865 -0.368473 0.633152 18 1 0 -0.330508 0.949134 1.553828 19 1 0 0.393450 -2.573708 0.592421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3204099 0.3308285 0.3103392 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 308.8606546919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999514 0.030993 -0.000566 0.003188 Ang= 3.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.149696228393E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9996 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 -0.000002205 0.000072136 0.000010678 2 6 0.000035606 -0.000111548 0.000090565 3 6 -0.000167825 -0.000058090 -0.000046294 4 6 -0.000342745 0.000254030 0.000071072 5 6 0.000049681 0.000005408 -0.000060423 6 6 0.000009565 -0.000005390 -0.000028703 7 1 0.000173337 0.000061130 0.000031796 8 1 0.000016753 -0.000038009 0.000017463 9 1 0.000024335 0.000025584 -0.000050851 10 6 0.000076271 -0.000251939 0.000165562 11 6 -0.000108259 -0.000024030 0.000360249 12 1 0.000014983 -0.000019556 -0.000032353 13 1 -0.000013861 0.000022608 -0.000013040 14 1 0.000240213 0.000095231 -0.000067755 15 8 0.001203136 -0.000430476 -0.000125494 16 16 -0.001217433 0.000818004 0.001306701 17 8 0.000138230 -0.000032059 -0.001165387 18 1 -0.000270765 -0.000510387 -0.000408122 19 1 0.000140982 0.000127352 -0.000055663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306701 RMS 0.000375419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714764 RMS 0.000335330 Search for a local minimum. Step number 26 out of a maximum of 92 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 23 24 25 26 DE= -9.92D-05 DEPred=-1.02D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 1.6971D+00 1.0071D+00 Trust test= 9.71D-01 RLast= 3.36D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00046 0.00107 0.00720 0.01069 0.01555 Eigenvalues --- 0.01655 0.01876 0.01979 0.02010 0.02115 Eigenvalues --- 0.02218 0.02358 0.02441 0.03215 0.03324 Eigenvalues --- 0.03858 0.04977 0.05788 0.11482 0.15793 Eigenvalues --- 0.15989 0.15999 0.16002 0.16003 0.16025 Eigenvalues --- 0.16299 0.18436 0.21472 0.22151 0.22617 Eigenvalues --- 0.24338 0.25015 0.30003 0.34381 0.34753 Eigenvalues --- 0.34805 0.34837 0.35010 0.35276 0.35610 Eigenvalues --- 0.35784 0.35888 0.35935 0.36562 0.38294 Eigenvalues --- 0.52861 0.54787 0.56414 0.57979 0.95416 Eigenvalues --- 1.13300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.86378417D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01038 0.62203 -0.22762 -0.38629 -0.01850 Iteration 1 RMS(Cart)= 0.15103626 RMS(Int)= 0.01636047 Iteration 2 RMS(Cart)= 0.02649730 RMS(Int)= 0.00003373 Iteration 3 RMS(Cart)= 0.00007904 RMS(Int)= 0.00001485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54514 -0.00003 -0.00022 0.00020 -0.00001 2.54513 R2 2.75656 -0.00007 0.00009 -0.00008 0.00002 2.75658 R3 2.05638 0.00004 -0.00038 0.00000 -0.00038 2.05601 R4 2.78452 0.00013 -0.00025 -0.00024 -0.00051 2.78402 R5 2.05946 -0.00005 0.00032 0.00000 0.00032 2.05978 R6 2.81033 0.00024 -0.00036 -0.00065 -0.00102 2.80930 R7 2.53726 -0.00029 -0.00024 -0.00007 -0.00031 2.53695 R8 2.78445 0.00015 -0.00016 0.00031 0.00015 2.78460 R9 2.53829 -0.00005 -0.00024 -0.00029 -0.00053 2.53776 R10 2.54525 -0.00005 -0.00016 0.00011 -0.00004 2.54520 R11 2.05882 0.00000 -0.00010 -0.00002 -0.00012 2.05870 R12 2.05690 0.00000 0.00006 0.00010 0.00016 2.05706 R13 2.05352 -0.00011 0.00008 0.00024 0.00032 2.05384 R14 2.03928 -0.00016 0.00072 0.00000 0.00072 2.04000 R15 2.03748 0.00015 -0.00063 0.00003 -0.00060 2.03689 R16 2.04597 -0.00004 0.00122 0.00026 0.00148 2.04745 R17 2.65898 -0.00111 0.00176 0.00014 0.00190 2.66088 R18 2.66337 -0.00109 0.00116 -0.00038 0.00079 2.66416 R19 5.24446 -0.00029 -0.17525 -0.15684 -0.33209 4.91236 A1 2.10522 -0.00001 -0.00029 -0.00018 -0.00049 2.10473 A2 2.13066 -0.00002 0.00049 -0.00002 0.00049 2.13115 A3 2.04731 0.00003 -0.00020 0.00020 0.00000 2.04731 A4 2.12973 0.00006 0.00014 -0.00056 -0.00047 2.12926 A5 2.12254 -0.00006 0.00036 0.00000 0.00038 2.12292 A6 2.03087 -0.00001 -0.00049 0.00055 0.00008 2.03095 A7 2.04040 0.00000 0.00026 -0.00003 0.00016 2.04056 A8 2.10147 -0.00030 0.00012 0.00032 0.00047 2.10194 A9 2.14117 0.00030 -0.00041 -0.00031 -0.00069 2.14048 A10 2.04108 -0.00020 0.00022 -0.00088 -0.00073 2.04035 A11 2.14012 0.00083 -0.00071 0.00166 0.00098 2.14110 A12 2.10185 -0.00063 0.00051 -0.00078 -0.00024 2.10161 A13 2.12893 0.00016 -0.00015 -0.00037 -0.00055 2.12838 A14 2.03150 -0.00005 -0.00021 0.00042 0.00022 2.03172 A15 2.12265 -0.00011 0.00035 -0.00008 0.00028 2.12293 A16 2.10620 0.00000 0.00035 0.00004 0.00037 2.10657 A17 2.04684 0.00003 -0.00048 0.00011 -0.00038 2.04647 A18 2.13014 -0.00003 0.00013 -0.00015 -0.00001 2.13013 A19 2.15910 -0.00009 0.00106 -0.00132 -0.00026 2.15883 A20 2.15702 -0.00006 0.00114 0.00050 0.00164 2.15866 A21 1.96706 0.00016 -0.00219 0.00082 -0.00137 1.96569 A22 2.15765 -0.00063 0.00315 -0.00171 0.00143 2.15908 A23 2.15411 0.00083 0.00086 0.00215 0.00300 2.15711 A24 1.97135 -0.00020 -0.00400 -0.00042 -0.00442 1.96693 A25 2.38690 0.00171 -0.01351 0.00189 -0.01161 2.37528 A26 2.22804 -0.00009 -0.04139 -0.03374 -0.07513 2.15291 A27 2.32465 0.00050 -0.07604 -0.03190 -0.10794 2.21671 D1 0.01205 0.00000 0.00220 0.00123 0.00343 0.01548 D2 -3.14048 0.00002 0.00250 0.00034 0.00284 -3.13764 D3 -3.13065 0.00000 0.00208 0.00203 0.00411 -3.12654 D4 0.00001 0.00001 0.00238 0.00114 0.00351 0.00352 D5 0.05547 0.00000 -0.00165 0.00311 0.00145 0.05692 D6 -3.08940 0.00000 -0.00361 0.00188 -0.00173 -3.09113 D7 -3.08508 0.00001 -0.00153 0.00235 0.00081 -3.08426 D8 0.05325 0.00001 -0.00350 0.00112 -0.00237 0.05087 D9 -0.13566 0.00000 -0.00035 -0.00926 -0.00961 -0.14527 D10 2.98802 0.00010 -0.00341 -0.00984 -0.01325 2.97477 D11 3.01632 -0.00001 -0.00063 -0.00842 -0.00905 3.00728 D12 -0.14317 0.00008 -0.00369 -0.00900 -0.01269 -0.15586 D13 0.18960 -0.00004 -0.00197 0.01272 0.01075 0.20035 D14 -2.93403 0.00001 -0.00307 0.01266 0.00959 -2.92444 D15 -2.93364 -0.00013 0.00117 0.01330 0.01447 -2.91918 D16 0.22591 -0.00008 0.00006 0.01325 0.01330 0.23921 D17 -3.11289 -0.00012 -0.00215 -0.00366 -0.00580 -3.11869 D18 0.02432 -0.00002 -0.00131 -0.00301 -0.00431 0.02001 D19 0.00973 -0.00003 -0.00538 -0.00427 -0.00965 0.00009 D20 -3.13625 0.00008 -0.00454 -0.00362 -0.00815 3.13878 D21 -0.13357 0.00003 0.00260 -0.00908 -0.00648 -0.14005 D22 3.02352 0.00001 0.00383 -0.00731 -0.00347 3.02006 D23 2.99047 0.00000 0.00367 -0.00900 -0.00533 2.98515 D24 -0.13562 -0.00003 0.00491 -0.00722 -0.00232 -0.13793 D25 -3.14035 -0.00028 0.00572 0.00529 0.01100 -3.12935 D26 0.01518 -0.00035 0.00616 0.00383 0.00999 0.02517 D27 0.01981 -0.00023 0.00458 0.00523 0.00980 0.02962 D28 -3.10784 -0.00030 0.00502 0.00377 0.00879 -3.09905 D29 0.00982 -0.00001 -0.00084 0.00112 0.00027 0.01009 D30 -3.12835 -0.00001 0.00121 0.00240 0.00362 -3.12473 D31 3.13510 0.00002 -0.00215 -0.00074 -0.00289 3.13221 D32 -0.00306 0.00002 -0.00009 0.00054 0.00045 -0.00261 D33 -1.25715 -0.00037 -0.06265 -0.05038 -0.11303 -1.37018 D34 1.89705 -0.00043 -0.06229 -0.05169 -0.11399 1.78306 D35 -2.15460 0.00004 0.00006 0.01017 0.01023 -2.14438 D36 -0.75545 0.00010 0.00868 0.08310 0.09178 -0.66367 Item Value Threshold Converged? Maximum Force 0.001715 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.668736 0.001800 NO RMS Displacement 0.166230 0.001200 NO Predicted change in Energy=-6.604674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.188953 -1.070063 0.477385 2 6 0 2.034683 -1.310964 1.128204 3 6 0 0.854925 -0.442366 0.972830 4 6 0 1.045441 0.822213 0.214820 5 6 0 2.309335 0.970302 -0.528131 6 6 0 3.318067 0.086833 -0.401697 7 1 0 -1.240106 -0.221913 1.378489 8 1 0 4.056860 -1.718060 0.580171 9 1 0 1.920689 -2.168080 1.791856 10 6 0 -0.332308 -0.810876 1.479752 11 6 0 0.132817 1.807350 0.206998 12 1 0 2.392511 1.844029 -1.173511 13 1 0 4.258222 0.202971 -0.937944 14 1 0 0.248838 2.725834 -0.345033 15 8 0 -4.615877 0.676386 -1.886106 16 16 0 -3.426211 0.360755 -1.202182 17 8 0 -2.955210 0.473616 0.121823 18 1 0 -0.795247 1.769224 0.764799 19 1 0 -0.490178 -1.725918 2.030337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346825 0.000000 3 C 2.467217 1.473239 0.000000 4 C 2.871287 2.522560 1.486618 0.000000 5 C 2.438828 2.832499 2.522661 1.473544 0.000000 6 C 1.458720 2.437521 2.869920 2.466922 1.346864 7 H 4.598686 3.460190 2.145300 2.769124 4.201797 8 H 1.087992 2.134307 3.469000 3.956653 3.392560 9 H 2.131190 1.089989 2.187406 3.492127 3.922094 10 C 3.670313 2.444651 1.342495 2.482987 3.765961 11 C 4.206256 3.766908 2.483779 1.342923 2.445055 12 H 3.442631 3.921723 3.492642 2.187731 1.089419 13 H 2.183370 3.391915 3.956001 3.469046 2.134222 14 H 4.871292 4.653537 3.484479 2.138174 2.713129 15 O 8.339758 7.567402 6.273340 6.040339 7.063218 16 S 6.973420 6.168201 4.868655 4.713440 5.807097 17 O 6.345086 5.394123 4.010033 4.016887 5.327717 18 H 4.900817 4.198586 2.767214 2.141831 3.456642 19 H 4.046951 2.713108 2.138955 3.485283 4.653239 6 7 8 9 10 6 C 0.000000 7 H 4.903195 0.000000 8 H 2.183465 5.561799 0.000000 9 H 3.442234 3.734845 2.496783 0.000000 10 C 4.203685 1.086844 4.571326 2.648662 0.000000 11 C 3.671036 2.715734 5.288278 4.638136 2.948110 12 H 2.130748 4.896603 4.305106 5.011291 4.638207 13 H 1.088550 5.981471 2.456741 4.305548 5.286407 14 H 4.048173 3.725143 5.924967 5.595693 4.021926 15 O 8.093115 4.781251 9.329108 8.021539 5.647116 16 S 6.797139 3.431971 7.968350 6.629375 4.258841 17 O 6.306955 2.237086 7.360887 5.791543 3.220793 18 H 4.594616 2.130525 5.978141 4.892189 2.717054 19 H 4.868633 1.802590 4.772693 2.462653 1.079523 11 12 13 14 15 11 C 0.000000 12 H 2.648277 0.000000 13 H 4.572077 2.495885 0.000000 14 H 1.077874 2.461563 4.774049 0.000000 15 O 5.311333 7.140636 8.937156 5.499146 0.000000 16 S 4.092078 6.004869 7.690593 4.453570 1.408077 17 O 3.364820 5.670454 7.295886 3.944156 2.613563 18 H 1.083466 3.731547 5.557880 1.799151 4.776904 19 H 4.024509 5.596343 5.922719 5.099669 6.175030 16 17 18 19 16 S 0.000000 17 O 1.409812 0.000000 18 H 3.574181 2.599511 0.000000 19 H 4.839801 3.815333 3.729701 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.694211 -0.417290 -0.711366 2 6 0 2.758865 -1.285272 -0.280468 3 6 0 1.473196 -0.833300 0.279182 4 6 0 1.322430 0.624778 0.526795 5 6 0 2.354565 1.508216 -0.043790 6 6 0 3.470470 1.021251 -0.619693 7 1 0 -0.485244 -1.436967 0.913544 8 1 0 4.638569 -0.749291 -1.137615 9 1 0 2.909738 -2.363261 -0.337511 10 6 0 0.489698 -1.714400 0.521436 11 6 0 0.313213 1.136870 1.249763 12 1 0 2.175964 2.579578 0.040581 13 1 0 4.241191 1.672617 -1.027923 14 1 0 0.181795 2.191328 1.430488 15 8 0 -4.601445 0.436141 -0.638459 16 16 0 -3.257034 0.067590 -0.439935 17 8 0 -2.515849 -0.558370 0.582996 18 1 0 -0.450951 0.532948 1.724346 19 1 0 0.579948 -2.775677 0.345607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2084502 0.3574934 0.3338766 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 311.2040095034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997117 -0.075017 0.003053 -0.010994 Ang= -8.70 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) = -0.150217885681E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9996 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 -0.000126177 0.000061623 -0.000075718 2 6 0.000142310 -0.000366486 0.000076370 3 6 -0.000308274 -0.000200470 0.000165518 4 6 -0.000231067 0.000491415 -0.000075469 5 6 0.000044165 -0.000001773 -0.000104268 6 6 0.000178025 0.000100016 0.000006889 7 1 0.000246224 -0.000002658 -0.000413004 8 1 0.000115365 -0.000051175 0.000120421 9 1 0.000026521 0.000045630 -0.000131919 10 6 -0.000463490 -0.000209109 0.000628753 11 6 -0.000417484 0.000399468 0.000364541 12 1 0.000017662 -0.000051040 -0.000063276 13 1 -0.000061415 -0.000011836 -0.000087066 14 1 0.000579298 0.000282104 -0.000004292 15 8 0.001524791 -0.000568815 -0.000103407 16 16 -0.002024280 0.000833779 0.001032467 17 8 0.000636986 -0.000014414 -0.000710145 18 1 -0.000215891 -0.001003193 -0.000526462 19 1 0.000336730 0.000266936 -0.000099934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024280 RMS 0.000486535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002367735 RMS 0.000364989 Search for a local minimum. Step number 27 out of a maximum of 92 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 25 26 27 DE= -5.22D-05 DEPred=-6.60D-05 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 1.6971D+00 1.2147D+00 Trust test= 7.90D-01 RLast= 4.05D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00067 0.00116 0.00735 0.01085 0.01552 Eigenvalues --- 0.01652 0.01881 0.01977 0.02010 0.02103 Eigenvalues --- 0.02178 0.02330 0.02442 0.03170 0.03380 Eigenvalues --- 0.03776 0.04966 0.05839 0.11532 0.15793 Eigenvalues --- 0.15988 0.15999 0.16002 0.16003 0.16026 Eigenvalues --- 0.16287 0.18469 0.21119 0.22120 0.22595 Eigenvalues --- 0.24325 0.25023 0.30173 0.34386 0.34753 Eigenvalues --- 0.34805 0.34837 0.35011 0.35276 0.35612 Eigenvalues --- 0.35793 0.35888 0.35939 0.36594 0.38785 Eigenvalues --- 0.52857 0.54791 0.56409 0.57954 0.94431 Eigenvalues --- 1.13585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.31231117D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42820 -0.40583 -1.26562 0.23421 1.00905 Iteration 1 RMS(Cart)= 0.08540307 RMS(Int)= 0.00280893 Iteration 2 RMS(Cart)= 0.00615862 RMS(Int)= 0.00003648 Iteration 3 RMS(Cart)= 0.00003427 RMS(Int)= 0.00003326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54513 0.00007 0.00041 -0.00033 0.00007 2.54521 R2 2.75658 0.00011 -0.00035 0.00033 -0.00006 2.75653 R3 2.05601 0.00013 0.00067 -0.00019 0.00048 2.05649 R4 2.78402 0.00030 0.00030 0.00020 0.00053 2.78455 R5 2.05978 -0.00012 -0.00052 0.00004 -0.00048 2.05930 R6 2.80930 0.00042 0.00044 -0.00023 0.00024 2.80955 R7 2.53695 -0.00008 0.00041 -0.00012 0.00030 2.53724 R8 2.78460 0.00019 0.00042 0.00010 0.00053 2.78512 R9 2.53776 -0.00011 0.00042 -0.00058 -0.00017 2.53759 R10 2.54520 0.00004 0.00029 -0.00030 -0.00004 2.54517 R11 2.05870 0.00000 0.00020 -0.00011 0.00009 2.05880 R12 2.05706 -0.00001 -0.00004 -0.00001 -0.00006 2.05700 R13 2.05384 -0.00017 -0.00079 0.00014 -0.00065 2.05318 R14 2.04000 -0.00033 -0.00114 -0.00005 -0.00119 2.03881 R15 2.03689 0.00030 0.00113 0.00017 0.00131 2.03820 R16 2.04745 -0.00006 -0.00158 0.00041 -0.00117 2.04628 R17 2.66088 -0.00137 -0.00279 -0.00115 -0.00394 2.65694 R18 2.66416 -0.00073 -0.00222 -0.00125 -0.00347 2.66069 R19 4.91236 -0.00029 0.19212 -0.03538 0.15674 5.06911 A1 2.10473 0.00008 0.00051 -0.00005 0.00049 2.10522 A2 2.13115 -0.00009 -0.00089 0.00017 -0.00074 2.13041 A3 2.04731 0.00001 0.00039 -0.00012 0.00025 2.04756 A4 2.12926 -0.00002 -0.00028 0.00012 -0.00005 2.12921 A5 2.12292 -0.00003 -0.00075 0.00040 -0.00040 2.12253 A6 2.03095 0.00005 0.00102 -0.00051 0.00046 2.03141 A7 2.04056 -0.00006 -0.00002 -0.00009 0.00006 2.04062 A8 2.10194 0.00004 -0.00041 0.00068 0.00022 2.10215 A9 2.14048 0.00002 0.00047 -0.00062 -0.00020 2.14028 A10 2.04035 -0.00007 -0.00047 0.00043 0.00009 2.04044 A11 2.14110 0.00013 0.00213 -0.00208 -0.00001 2.14109 A12 2.10161 -0.00006 -0.00167 0.00165 -0.00008 2.10152 A13 2.12838 0.00007 0.00039 -0.00022 0.00024 2.12862 A14 2.03172 0.00001 0.00040 -0.00002 0.00036 2.03208 A15 2.12293 -0.00008 -0.00079 0.00026 -0.00055 2.12238 A16 2.10657 0.00000 -0.00052 0.00017 -0.00032 2.10625 A17 2.04647 0.00005 0.00084 -0.00020 0.00063 2.04710 A18 2.13013 -0.00005 -0.00032 0.00003 -0.00030 2.12983 A19 2.15883 -0.00027 -0.00263 0.00056 -0.00207 2.15677 A20 2.15866 -0.00014 -0.00156 -0.00017 -0.00172 2.15694 A21 1.96569 0.00042 0.00418 -0.00038 0.00379 1.96948 A22 2.15908 -0.00037 -0.00625 0.00317 -0.00307 2.15601 A23 2.15711 -0.00012 0.00054 -0.00312 -0.00258 2.15454 A24 1.96693 0.00050 0.00573 -0.00008 0.00566 1.97259 A25 2.37528 0.00237 0.02340 0.00302 0.02642 2.40170 A26 2.15291 0.00008 0.04765 -0.00386 0.04379 2.19670 A27 2.21671 0.00100 0.07905 -0.00295 0.07611 2.29282 D1 0.01548 -0.00002 -0.00350 0.00002 -0.00348 0.01200 D2 -3.13764 -0.00002 -0.00322 0.00107 -0.00215 -3.13979 D3 -3.12654 -0.00004 -0.00324 -0.00045 -0.00368 -3.13022 D4 0.00352 -0.00004 -0.00296 0.00060 -0.00236 0.00117 D5 0.05692 0.00002 0.00104 -0.00045 0.00059 0.05751 D6 -3.09113 0.00006 0.00380 -0.00046 0.00335 -3.08778 D7 -3.08426 0.00003 0.00079 -0.00001 0.00079 -3.08347 D8 0.05087 0.00007 0.00355 -0.00001 0.00354 0.05442 D9 -0.14527 0.00001 0.00341 0.00136 0.00475 -0.14052 D10 2.97477 0.00004 0.00898 0.00009 0.00906 2.98383 D11 3.00728 0.00001 0.00314 0.00036 0.00350 3.01077 D12 -0.15586 0.00004 0.00871 -0.00091 0.00781 -0.14806 D13 0.20035 0.00000 -0.00101 -0.00220 -0.00322 0.19713 D14 -2.92444 0.00004 -0.00032 -0.00214 -0.00247 -2.92691 D15 -2.91918 -0.00003 -0.00673 -0.00092 -0.00764 -2.92681 D16 0.23921 0.00001 -0.00604 -0.00086 -0.00689 0.23232 D17 -3.11869 0.00024 -0.00122 0.00111 -0.00012 -3.11881 D18 0.02001 0.00008 -0.00072 0.00247 0.00174 0.02175 D19 0.00009 0.00027 0.00467 -0.00023 0.00445 0.00453 D20 3.13878 0.00011 0.00518 0.00113 0.00631 -3.13809 D21 -0.14005 -0.00002 -0.00129 0.00188 0.00059 -0.13946 D22 3.02006 -0.00004 -0.00326 0.00102 -0.00225 3.01781 D23 2.98515 -0.00005 -0.00192 0.00179 -0.00014 2.98501 D24 -0.13793 -0.00007 -0.00390 0.00092 -0.00297 -0.14091 D25 -3.12935 -0.00028 -0.00619 -0.00421 -0.01039 -3.13974 D26 0.02517 -0.00017 -0.00974 -0.00163 -0.01137 0.01380 D27 0.02962 -0.00025 -0.00549 -0.00413 -0.00962 0.02000 D28 -3.09905 -0.00013 -0.00904 -0.00155 -0.01060 -3.10965 D29 0.01009 0.00001 0.00140 -0.00057 0.00083 0.01092 D30 -3.12473 -0.00003 -0.00150 -0.00057 -0.00206 -3.12679 D31 3.13221 0.00003 0.00349 0.00033 0.00382 3.13603 D32 -0.00261 -0.00001 0.00059 0.00034 0.00093 -0.00168 D33 -1.37018 0.00000 0.06116 -0.01093 0.05023 -1.31995 D34 1.78306 0.00012 0.05801 -0.00863 0.04939 1.83246 D35 -2.14438 0.00010 -0.00134 0.00344 0.00210 -2.14228 D36 -0.66367 0.00033 0.10258 0.01257 0.11515 -0.54852 Item Value Threshold Converged? Maximum Force 0.002368 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.355839 0.001800 NO RMS Displacement 0.089252 0.001200 NO Predicted change in Energy=-6.146053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.183102 -1.088899 0.477645 2 6 0 2.009119 -1.322680 1.095021 3 6 0 0.850911 -0.425828 0.935447 4 6 0 1.083288 0.851134 0.210335 5 6 0 2.367090 0.990767 -0.499955 6 6 0 3.355529 0.085065 -0.370798 7 1 0 -1.244611 -0.166054 1.306851 8 1 0 4.035943 -1.756062 0.586430 9 1 0 1.863061 -2.193516 1.733644 10 6 0 -0.353166 -0.777884 1.413953 11 6 0 0.190463 1.854145 0.204117 12 1 0 2.481507 1.875437 -1.125423 13 1 0 4.309139 0.194061 -0.884239 14 1 0 0.343984 2.785189 -0.318275 15 8 0 -4.699760 0.488084 -1.849431 16 16 0 -3.535671 0.235040 -1.102654 17 8 0 -3.041241 0.526277 0.183080 18 1 0 -0.754033 1.815691 0.732326 19 1 0 -0.538450 -1.698694 1.944789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.467461 1.473518 0.000000 4 C 2.871306 2.522955 1.486747 0.000000 5 C 2.438563 2.832690 2.523077 1.473823 0.000000 6 C 1.458691 2.437867 2.870610 2.467317 1.346845 7 H 4.598246 3.459683 2.143976 2.766972 4.200853 8 H 1.088246 2.134128 3.469260 3.956904 3.392694 9 H 2.130779 1.089736 2.187759 3.492622 3.922074 10 C 3.671321 2.445181 1.342652 2.483102 3.767089 11 C 4.206211 3.767418 2.483809 1.342835 2.445167 12 H 3.442288 3.921922 3.493114 2.188255 1.089468 13 H 2.183729 3.392355 3.956622 3.469286 2.134003 14 H 4.868535 4.652383 3.484167 2.136953 2.710335 15 O 8.369090 7.547034 6.277000 6.149642 7.212083 16 S 7.027949 6.164492 4.881874 4.841311 5.981383 17 O 6.437236 5.454944 4.076935 4.137392 5.471044 18 H 4.899238 4.197133 2.764328 2.139765 3.455492 19 H 4.046519 2.711752 2.137589 3.484249 4.653186 6 7 8 9 10 6 C 0.000000 7 H 4.902943 0.000000 8 H 2.183804 5.561598 0.000000 9 H 3.442102 3.735020 2.495773 0.000000 10 C 4.205287 1.086498 4.572298 2.649128 0.000000 11 C 3.671214 2.712317 5.288428 4.639029 2.947339 12 H 2.130447 4.895670 4.305171 5.011298 4.639387 13 H 1.088519 5.981195 2.457740 4.305477 5.288048 14 H 4.045100 3.724849 5.922163 5.595129 4.022700 15 O 8.199784 4.725259 9.342490 7.943553 5.580791 16 S 6.931576 3.348962 8.009171 6.564204 4.181825 17 O 6.435846 2.229364 7.447032 5.818393 3.231350 18 H 4.593523 2.120862 5.976837 4.891376 2.711446 19 H 4.868965 1.804055 4.772159 2.461034 1.078893 11 12 13 14 15 11 C 0.000000 12 H 2.648964 0.000000 13 H 4.572077 2.495082 0.000000 14 H 1.078566 2.459297 4.770399 0.000000 15 O 5.476994 7.349798 9.065225 5.749824 0.000000 16 S 4.267695 6.236813 7.847957 4.708527 1.405991 17 O 3.493935 5.833794 7.434892 4.100462 2.623594 18 H 1.082846 3.731423 5.556858 1.802590 4.898649 19 H 4.022924 5.596495 5.923263 5.099545 6.041076 16 17 18 19 16 S 0.000000 17 O 1.407975 0.000000 18 H 3.688240 2.682457 0.000000 19 H 4.691436 3.783923 3.723902 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.689777 -0.570466 -0.693044 2 6 0 2.701355 -1.350857 -0.215493 3 6 0 1.449997 -0.785962 0.319532 4 6 0 1.393611 0.690780 0.482235 5 6 0 2.478978 1.472008 -0.137294 6 6 0 3.559775 0.882388 -0.683388 7 1 0 -0.536532 -1.223905 0.996687 8 1 0 4.610073 -0.986832 -1.097979 9 1 0 2.782076 -2.437598 -0.213341 10 6 0 0.415299 -1.587357 0.619328 11 6 0 0.421611 1.307350 1.173801 12 1 0 2.368831 2.555709 -0.117301 13 1 0 4.368416 1.458799 -1.129172 14 1 0 0.366348 2.377181 1.299148 15 8 0 -4.624596 0.383588 -0.744510 16 16 0 -3.310266 -0.003322 -0.428839 17 8 0 -2.589839 -0.403282 0.712830 18 1 0 -0.382280 0.780470 1.672513 19 1 0 0.440397 -2.660427 0.510245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2064827 0.3481963 0.3273825 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 310.2705430420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998856 0.047204 -0.000925 0.007614 Ang= 5.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150858763319E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9996 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 -0.000052204 0.000010749 0.000033680 2 6 0.000079025 -0.000093007 -0.000019047 3 6 -0.000192586 -0.000245696 0.000192503 4 6 0.000265448 0.000203368 -0.000232422 5 6 -0.000057732 -0.000028684 0.000031006 6 6 0.000071056 0.000023000 -0.000052741 7 1 0.000068100 -0.000041026 -0.000007392 8 1 0.000043314 -0.000009199 0.000025088 9 1 -0.000029110 -0.000001054 -0.000053073 10 6 0.000001784 -0.000074318 0.000193105 11 6 -0.000158066 0.000233413 0.000080881 12 1 -0.000020776 0.000021367 0.000016477 13 1 -0.000018812 -0.000021533 -0.000021883 14 1 0.000096182 0.000089979 0.000075742 15 8 0.000826825 -0.000259906 0.000210189 16 16 -0.000998957 0.000485745 0.000155495 17 8 0.000436057 0.000044495 -0.000314568 18 1 -0.000438775 -0.000422436 -0.000333616 19 1 0.000079227 0.000084741 0.000020577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998957 RMS 0.000242093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842986 RMS 0.000186826 Search for a local minimum. Step number 28 out of a maximum of 92 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 23 25 26 27 28 DE= -6.41D-05 DEPred=-6.15D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.0429D+00 6.8548D-01 Trust test= 1.04D+00 RLast= 2.28D-01 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00027 0.00127 0.00653 0.01021 0.01555 Eigenvalues --- 0.01669 0.01878 0.01983 0.02002 0.02050 Eigenvalues --- 0.02130 0.02287 0.02442 0.02615 0.03304 Eigenvalues --- 0.04204 0.04871 0.05174 0.09321 0.14752 Eigenvalues --- 0.15822 0.15999 0.16001 0.16003 0.16009 Eigenvalues --- 0.16051 0.16306 0.18700 0.21982 0.22435 Eigenvalues --- 0.24349 0.25111 0.30169 0.34383 0.34748 Eigenvalues --- 0.34817 0.34839 0.35011 0.35159 0.35558 Eigenvalues --- 0.35709 0.35876 0.35902 0.36053 0.37353 Eigenvalues --- 0.52862 0.54776 0.56455 0.58256 0.93655 Eigenvalues --- 1.12789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.44202541D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99566 1.17666 -2.21604 -0.45729 0.50102 Iteration 1 RMS(Cart)= 0.16380591 RMS(Int)= 0.03791395 Iteration 2 RMS(Cart)= 0.03749928 RMS(Int)= 0.01502126 Iteration 3 RMS(Cart)= 0.02209095 RMS(Int)= 0.00007508 Iteration 4 RMS(Cart)= 0.00006683 RMS(Int)= 0.00006765 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 -0.00001 0.00026 -0.00014 0.00016 2.54537 R2 2.75653 0.00002 0.00020 0.00045 0.00072 2.75725 R3 2.05649 0.00004 -0.00019 0.00021 0.00003 2.05651 R4 2.78455 0.00009 -0.00042 0.00065 0.00020 2.78475 R5 2.05930 -0.00003 -0.00001 -0.00020 -0.00020 2.05910 R6 2.80955 0.00048 -0.00198 0.00238 0.00032 2.80987 R7 2.53724 -0.00005 -0.00028 0.00005 -0.00023 2.53701 R8 2.78512 -0.00003 0.00091 -0.00003 0.00084 2.78597 R9 2.53759 0.00029 -0.00137 0.00081 -0.00056 2.53703 R10 2.54517 0.00003 0.00004 0.00000 0.00008 2.54524 R11 2.05880 0.00001 -0.00020 -0.00008 -0.00028 2.05851 R12 2.05700 -0.00001 0.00022 -0.00005 0.00018 2.05718 R13 2.05318 -0.00008 0.00143 -0.00085 0.00058 2.05376 R14 2.03881 -0.00008 -0.00014 -0.00050 -0.00064 2.03817 R15 2.03820 0.00005 0.00020 0.00038 0.00058 2.03877 R16 2.04628 0.00002 0.00075 0.00131 0.00206 2.04835 R17 2.65694 -0.00084 -0.00099 -0.00152 -0.00251 2.65443 R18 2.66069 -0.00032 -0.00222 -0.00065 -0.00287 2.65782 R19 5.06911 -0.00037 -0.40394 -0.12363 -0.52757 4.54154 A1 2.10522 0.00003 -0.00060 0.00048 -0.00019 2.10503 A2 2.13041 -0.00001 0.00016 -0.00016 0.00002 2.13043 A3 2.04756 -0.00002 0.00045 -0.00032 0.00016 2.04772 A4 2.12921 0.00006 -0.00154 0.00009 -0.00162 2.12758 A5 2.12253 -0.00001 0.00051 0.00038 0.00097 2.12350 A6 2.03141 -0.00005 0.00101 -0.00045 0.00065 2.03206 A7 2.04062 -0.00009 -0.00055 -0.00043 -0.00127 2.03935 A8 2.10215 -0.00019 0.00181 0.00057 0.00252 2.10468 A9 2.14028 0.00028 -0.00132 -0.00008 -0.00125 2.13903 A10 2.04044 -0.00008 -0.00219 0.00030 -0.00218 2.03826 A11 2.14109 0.00030 0.00227 -0.00215 0.00026 2.14135 A12 2.10152 -0.00022 -0.00009 0.00184 0.00189 2.10341 A13 2.12862 0.00010 -0.00143 0.00010 -0.00150 2.12712 A14 2.03208 -0.00008 0.00121 -0.00038 0.00091 2.03299 A15 2.12238 -0.00002 0.00016 0.00033 0.00058 2.12295 A16 2.10625 -0.00001 0.00020 0.00006 0.00020 2.10645 A17 2.04710 0.00000 0.00012 -0.00014 0.00001 2.04711 A18 2.12983 0.00001 -0.00034 0.00009 -0.00021 2.12962 A19 2.15677 0.00002 -0.00279 -0.00070 -0.00349 2.15327 A20 2.15694 -0.00006 0.00099 -0.00063 0.00036 2.15730 A21 1.96948 0.00004 0.00179 0.00134 0.00313 1.97261 A22 2.15601 -0.00018 -0.00153 0.00157 0.00004 2.15605 A23 2.15454 0.00029 0.00178 -0.00355 -0.00176 2.15277 A24 1.97259 -0.00011 -0.00026 0.00198 0.00172 1.97431 A25 2.40170 0.00076 0.00901 0.00634 0.01536 2.41706 A26 2.19670 0.00001 -0.08311 -0.01747 -0.10058 2.09612 A27 2.29282 0.00026 -0.04846 -0.01900 -0.06746 2.22536 D1 0.01200 0.00001 0.00340 -0.00025 0.00314 0.01514 D2 -3.13979 0.00002 0.00110 0.00188 0.00299 -3.13680 D3 -3.13022 -0.00001 0.00524 -0.00291 0.00232 -3.12791 D4 0.00117 0.00000 0.00295 -0.00078 0.00217 0.00334 D5 0.05751 0.00000 0.01069 -0.00091 0.00977 0.06728 D6 -3.08778 0.00001 0.00764 0.00270 0.01033 -3.07745 D7 -3.08347 0.00002 0.00893 0.00163 0.01055 -3.07292 D8 0.05442 0.00002 0.00587 0.00524 0.01111 0.06553 D9 -0.14052 0.00003 -0.02938 0.00264 -0.02672 -0.16724 D10 2.98383 0.00010 -0.03270 0.00578 -0.02691 2.95692 D11 3.01077 0.00002 -0.02720 0.00061 -0.02659 2.98418 D12 -0.14806 0.00009 -0.03052 0.00374 -0.02678 -0.17483 D13 0.19713 -0.00007 0.04063 -0.00368 0.03695 0.23409 D14 -2.92691 -0.00003 0.04162 -0.00295 0.03868 -2.88823 D15 -2.92681 -0.00014 0.04400 -0.00690 0.03710 -2.88971 D16 0.23232 -0.00009 0.04499 -0.00616 0.03883 0.27116 D17 -3.11881 -0.00002 -0.00573 0.00237 -0.00336 -3.12217 D18 0.02175 0.00003 -0.00406 0.00493 0.00087 0.02262 D19 0.00453 0.00004 -0.00923 0.00569 -0.00355 0.00098 D20 -3.13809 0.00009 -0.00757 0.00825 0.00068 -3.13741 D21 -0.13946 0.00006 -0.02882 0.00265 -0.02615 -0.16561 D22 3.01781 0.00004 -0.02448 -0.00068 -0.02514 2.99267 D23 2.98501 0.00002 -0.02977 0.00189 -0.02785 2.95716 D24 -0.14091 0.00000 -0.02542 -0.00144 -0.02684 -0.16775 D25 -3.13974 -0.00026 0.00849 -0.01336 -0.00488 3.13856 D26 0.01380 -0.00029 0.00883 -0.01410 -0.00527 0.00853 D27 0.02000 -0.00022 0.00953 -0.01259 -0.00305 0.01695 D28 -3.10965 -0.00024 0.00987 -0.01332 -0.00344 -3.11309 D29 0.01092 -0.00002 0.00297 -0.00033 0.00265 0.01356 D30 -3.12679 -0.00003 0.00617 -0.00411 0.00205 -3.12474 D31 3.13603 0.00001 -0.00160 0.00316 0.00159 3.13762 D32 -0.00168 0.00000 0.00161 -0.00062 0.00100 -0.00068 D33 -1.31995 -0.00025 -0.11847 -0.01092 -0.12939 -1.44934 D34 1.83246 -0.00027 -0.11814 -0.01159 -0.12973 1.70272 D35 -2.14228 0.00008 0.03570 0.00951 0.04521 -2.09707 D36 -0.54852 -0.00007 0.15169 0.04637 0.19806 -0.35046 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 1.005389 0.001800 NO RMS Displacement 0.198804 0.001200 NO Predicted change in Energy=-1.589575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.160542 -1.052431 0.451798 2 6 0 2.028364 -1.300519 1.138020 3 6 0 0.827057 -0.460255 0.988377 4 6 0 0.981740 0.800995 0.216206 5 6 0 2.216111 0.947519 -0.576467 6 6 0 3.242377 0.082915 -0.460995 7 1 0 -1.263108 -0.270498 1.417294 8 1 0 4.045109 -1.678560 0.550856 9 1 0 1.949724 -2.140711 1.827355 10 6 0 -0.346123 -0.845558 1.515227 11 6 0 0.066841 1.783214 0.240990 12 1 0 2.262105 1.802210 -1.250263 13 1 0 4.160967 0.197640 -1.033802 14 1 0 0.166438 2.704539 -0.311464 15 8 0 -4.167731 0.688781 -2.072729 16 16 0 -3.194067 0.371152 -1.111392 17 8 0 -2.910057 0.660422 0.235377 18 1 0 -0.843475 1.734880 0.827431 19 1 0 -0.476612 -1.754461 2.081043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466523 1.473626 0.000000 4 C 2.870168 2.522205 1.486918 0.000000 5 C 2.439073 2.833442 2.521911 1.474270 0.000000 6 C 1.459074 2.438148 2.868707 2.466722 1.346884 7 H 4.594810 3.460162 2.142141 2.762255 4.190897 8 H 1.088261 2.134230 3.468652 3.955302 3.392991 9 H 2.131335 1.089628 2.188195 3.490906 3.922561 10 C 3.670201 2.446930 1.342528 2.482300 3.762360 11 C 4.201941 3.763196 2.483882 1.342539 2.446627 12 H 3.442844 3.922430 3.491364 2.189132 1.089318 13 H 2.184155 3.392534 3.954363 3.469011 2.133996 14 H 4.864365 4.648469 3.484527 2.136969 2.712657 15 O 7.944094 7.256571 5.969805 5.636389 6.561950 16 S 6.697104 5.926898 4.611909 4.402800 5.467025 17 O 6.311328 5.389625 3.973531 3.894383 5.197991 18 H 4.893092 4.190175 2.763187 2.139427 3.457156 19 H 4.046749 2.714823 2.137391 3.483498 4.649066 6 7 8 9 10 6 C 0.000000 7 H 4.894105 0.000000 8 H 2.184265 5.559723 0.000000 9 H 3.442675 3.740072 2.496732 0.000000 10 C 4.200578 1.086805 4.572399 2.654385 0.000000 11 C 3.669854 2.714809 5.282662 4.632385 2.950367 12 H 2.130693 4.882531 4.305682 5.011581 4.632652 13 H 1.088612 5.970562 2.458596 4.306240 5.282014 14 H 4.044339 3.725997 5.916016 5.588480 4.025259 15 O 7.607527 4.640832 8.940820 7.787165 5.461896 16 S 6.475640 3.245700 7.705197 6.434615 4.060824 17 O 6.218593 2.230691 7.344706 5.830799 3.237244 18 H 4.591646 2.132035 5.968779 4.880780 2.716447 19 H 4.865058 1.805902 4.774222 2.469951 1.078554 11 12 13 14 15 11 C 0.000000 12 H 2.653937 0.000000 13 H 4.571762 2.495431 0.000000 14 H 1.078872 2.467258 4.771014 0.000000 15 O 4.947997 6.577155 8.407604 5.094149 0.000000 16 S 3.802154 5.642431 7.357489 4.168641 1.404664 17 O 3.181606 5.501097 7.198914 3.733935 2.628670 18 H 1.083939 3.737107 5.556233 1.804783 4.533865 19 H 4.024461 5.589998 5.917778 5.101008 6.070223 16 17 18 19 16 S 0.000000 17 O 1.406459 0.000000 18 H 3.338274 2.403279 0.000000 19 H 4.700471 3.893558 3.725807 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.617690 -0.280727 -0.715524 2 6 0 2.726268 -1.223272 -0.353238 3 6 0 1.411107 -0.874743 0.212848 4 6 0 1.191348 0.551231 0.572332 5 6 0 2.171464 1.524792 0.057528 6 6 0 3.314115 1.135573 -0.539928 7 1 0 -0.526355 -1.603472 0.764176 8 1 0 4.584618 -0.534828 -1.145401 9 1 0 2.936765 -2.285695 -0.472557 10 6 0 0.463811 -1.813274 0.368323 11 6 0 0.170686 0.955161 1.345314 12 1 0 1.931032 2.577666 0.199871 13 1 0 4.046612 1.852314 -0.907090 14 1 0 -0.000023 1.985287 1.616725 15 8 0 -4.272419 0.639085 -0.809121 16 16 0 -3.065743 0.032019 -0.423785 17 8 0 -2.523224 -0.611109 0.703240 18 1 0 -0.560639 0.276564 1.769097 19 1 0 0.606076 -2.852405 0.116837 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1022971 0.3903289 0.3631438 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 313.9604385297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995908 -0.089296 0.007278 -0.011896 Ang= -10.37 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) = -0.150853934933E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9996 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 -0.000127879 0.000131156 0.000130468 2 6 0.000099657 -0.000009320 -0.000192775 3 6 -0.000162787 -0.000169543 0.000359961 4 6 0.000652946 0.000186423 -0.000524850 5 6 -0.000152496 -0.000127855 0.000242591 6 6 0.000006089 -0.000061521 -0.000139777 7 1 0.000235476 -0.000232379 0.000190875 8 1 0.000060934 0.000014021 0.000016956 9 1 -0.000087807 -0.000075467 -0.000124413 10 6 0.000018011 0.000225024 0.000192066 11 6 0.000375433 0.000317149 -0.000203725 12 1 -0.000013898 0.000089433 0.000107412 13 1 -0.000024157 -0.000047685 0.000008230 14 1 0.000035652 -0.000053254 0.000222144 15 8 0.000275477 0.000047866 0.000288304 16 16 -0.000894440 -0.000382334 -0.001328281 17 8 0.000106115 0.000283609 0.000741523 18 1 -0.000412339 -0.000105689 -0.000056002 19 1 0.000010013 -0.000029633 0.000069293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328281 RMS 0.000309793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189621 RMS 0.000318934 Search for a local minimum. Step number 29 out of a maximum of 92 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 27 28 29 DE= 4.83D-07 DEPred=-1.59D-04 R=-3.04D-03 Trust test=-3.04D-03 RLast= 6.17D-01 DXMaxT set to 6.07D-01 ITU= -1 1 1 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00112 0.00164 0.00448 0.00953 0.01544 Eigenvalues --- 0.01667 0.01722 0.01890 0.02001 0.02023 Eigenvalues --- 0.02127 0.02275 0.02442 0.02547 0.03302 Eigenvalues --- 0.04259 0.04752 0.05169 0.09023 0.14804 Eigenvalues --- 0.15850 0.15999 0.16001 0.16003 0.16009 Eigenvalues --- 0.16070 0.16302 0.18624 0.21979 0.22393 Eigenvalues --- 0.24302 0.25148 0.29901 0.34366 0.34748 Eigenvalues --- 0.34813 0.34837 0.35011 0.35154 0.35540 Eigenvalues --- 0.35688 0.35882 0.35906 0.36189 0.37323 Eigenvalues --- 0.52853 0.54768 0.56456 0.58296 0.93843 Eigenvalues --- 1.12736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.96576280D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33742 0.96886 -0.05840 -0.22966 -0.01823 Iteration 1 RMS(Cart)= 0.12209991 RMS(Int)= 0.01027072 Iteration 2 RMS(Cart)= 0.01615754 RMS(Int)= 0.00002580 Iteration 3 RMS(Cart)= 0.00005932 RMS(Int)= 0.00001040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54537 -0.00014 -0.00008 -0.00010 -0.00018 2.54518 R2 2.75725 -0.00014 -0.00049 0.00002 -0.00048 2.75677 R3 2.05651 0.00004 0.00003 0.00003 0.00006 2.05657 R4 2.78475 0.00000 -0.00011 0.00008 -0.00003 2.78472 R5 2.05910 -0.00001 0.00007 -0.00009 -0.00002 2.05908 R6 2.80987 0.00059 -0.00041 0.00106 0.00066 2.81053 R7 2.53701 -0.00004 0.00017 -0.00014 0.00003 2.53704 R8 2.78597 -0.00026 -0.00036 -0.00019 -0.00054 2.78543 R9 2.53703 0.00042 0.00019 0.00025 0.00044 2.53747 R10 2.54524 -0.00006 -0.00007 -0.00003 -0.00011 2.54514 R11 2.05851 0.00000 0.00018 -0.00010 0.00008 2.05859 R12 2.05718 -0.00003 -0.00009 -0.00003 -0.00013 2.05705 R13 2.05376 -0.00034 -0.00046 0.00011 -0.00034 2.05342 R14 2.03817 0.00006 0.00024 -0.00014 0.00010 2.03827 R15 2.03877 -0.00016 -0.00014 -0.00010 -0.00024 2.03853 R16 2.04835 0.00059 -0.00136 0.00040 -0.00096 2.04739 R17 2.65443 -0.00038 0.00091 -0.00147 -0.00056 2.65387 R18 2.65782 0.00119 0.00101 -0.00087 0.00014 2.65796 R19 4.54154 0.00054 0.31516 -0.03280 0.28236 4.82390 A1 2.10503 0.00003 0.00014 -0.00002 0.00014 2.10517 A2 2.13043 0.00001 -0.00011 0.00008 -0.00004 2.13039 A3 2.04772 -0.00004 -0.00003 -0.00007 -0.00010 2.04762 A4 2.12758 0.00015 0.00092 0.00007 0.00101 2.12860 A5 2.12350 -0.00003 -0.00067 0.00021 -0.00046 2.12303 A6 2.03206 -0.00011 -0.00025 -0.00028 -0.00055 2.03151 A7 2.03935 -0.00020 0.00088 -0.00065 0.00028 2.03962 A8 2.10468 -0.00045 -0.00146 -0.00025 -0.00174 2.10294 A9 2.13903 0.00065 0.00059 0.00091 0.00148 2.14051 A10 2.03826 -0.00009 0.00126 -0.00038 0.00093 2.03919 A11 2.14135 0.00047 0.00008 0.00032 0.00039 2.14173 A12 2.10341 -0.00038 -0.00133 0.00004 -0.00131 2.10211 A13 2.12712 0.00019 0.00091 0.00003 0.00096 2.12808 A14 2.03299 -0.00017 -0.00042 -0.00027 -0.00070 2.03228 A15 2.12295 -0.00002 -0.00047 0.00025 -0.00023 2.12272 A16 2.10645 -0.00005 -0.00014 -0.00009 -0.00021 2.10623 A17 2.04711 -0.00001 0.00009 -0.00005 0.00003 2.04715 A18 2.12962 0.00006 0.00004 0.00014 0.00018 2.12980 A19 2.15327 0.00021 0.00161 0.00025 0.00186 2.15513 A20 2.15730 -0.00011 -0.00035 -0.00037 -0.00072 2.15658 A21 1.97261 -0.00010 -0.00126 0.00012 -0.00114 1.97147 A22 2.15605 -0.00029 -0.00064 -0.00042 -0.00106 2.15499 A23 2.15277 0.00063 0.00111 -0.00010 0.00101 2.15379 A24 1.97431 -0.00034 -0.00047 0.00052 0.00005 1.97436 A25 2.41706 -0.00024 -0.00485 0.00657 0.00171 2.41877 A26 2.09612 0.00099 0.06146 -0.00120 0.06026 2.15638 A27 2.22536 0.00075 0.04291 0.03066 0.07357 2.29893 D1 0.01514 -0.00001 -0.00224 -0.00045 -0.00269 0.01245 D2 -3.13680 0.00002 -0.00194 -0.00082 -0.00276 -3.13956 D3 -3.12791 -0.00004 -0.00158 -0.00034 -0.00192 -3.12982 D4 0.00334 -0.00001 -0.00128 -0.00070 -0.00199 0.00135 D5 0.06728 -0.00001 -0.00574 0.00256 -0.00318 0.06411 D6 -3.07745 -0.00002 -0.00607 0.00307 -0.00299 -3.08044 D7 -3.07292 0.00002 -0.00636 0.00245 -0.00392 -3.07684 D8 0.06553 0.00001 -0.00669 0.00296 -0.00374 0.06179 D9 -0.16724 0.00014 0.01625 -0.00341 0.01284 -0.15441 D10 2.95692 0.00023 0.01673 -0.00243 0.01429 2.97122 D11 2.98418 0.00012 0.01597 -0.00307 0.01290 2.99708 D12 -0.17483 0.00020 0.01645 -0.00209 0.01436 -0.16048 D13 0.23409 -0.00023 -0.02206 0.00520 -0.01686 0.21723 D14 -2.88823 -0.00016 -0.02323 0.00584 -0.01738 -2.90561 D15 -2.88971 -0.00031 -0.02253 0.00421 -0.01831 -2.90803 D16 0.27116 -0.00023 -0.02369 0.00485 -0.01884 0.25232 D17 -3.12217 -0.00012 0.00079 0.00023 0.00102 -3.12115 D18 0.02262 0.00000 -0.00112 0.00085 -0.00028 0.02235 D19 0.00098 -0.00004 0.00129 0.00125 0.00254 0.00353 D20 -3.13741 0.00008 -0.00062 0.00187 0.00125 -3.13616 D21 -0.16561 0.00017 0.01536 -0.00348 0.01188 -0.15373 D22 2.99267 0.00013 0.01464 -0.00420 0.01044 3.00311 D23 2.95716 0.00011 0.01652 -0.00410 0.01241 2.96957 D24 -0.16775 0.00007 0.01579 -0.00482 0.01097 -0.15678 D25 3.13856 -0.00044 0.00292 -0.00532 -0.00240 3.13616 D26 0.00853 -0.00047 0.00263 -0.00547 -0.00284 0.00568 D27 0.01695 -0.00037 0.00168 -0.00465 -0.00297 0.01398 D28 -3.11309 -0.00039 0.00140 -0.00481 -0.00341 -3.11650 D29 0.01356 -0.00005 -0.00137 -0.00042 -0.00179 0.01178 D30 -3.12474 -0.00005 -0.00102 -0.00095 -0.00198 -3.12671 D31 3.13762 -0.00001 -0.00060 0.00033 -0.00027 3.13734 D32 -0.00068 -0.00001 -0.00026 -0.00021 -0.00047 -0.00115 D33 -1.44934 -0.00056 0.07440 -0.00379 0.07061 -1.37873 D34 1.70272 -0.00058 0.07415 -0.00392 0.07022 1.77295 D35 -2.09707 0.00018 -0.02632 0.01289 -0.01343 -2.11051 D36 -0.35046 -0.00035 -0.07831 -0.08068 -0.15899 -0.50945 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.757210 0.001800 NO RMS Displacement 0.136324 0.001200 NO Predicted change in Energy=-1.557484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.195568 -1.062951 0.491736 2 6 0 2.034167 -1.309500 1.127641 3 6 0 0.850464 -0.449708 0.951188 4 6 0 1.047097 0.818515 0.199586 5 6 0 2.316263 0.966639 -0.535199 6 6 0 3.327736 0.088609 -0.394034 7 1 0 -1.249828 -0.238292 1.321020 8 1 0 4.067492 -1.702911 0.612470 9 1 0 1.917575 -2.163476 1.794271 10 6 0 -0.342753 -0.824852 1.438967 11 6 0 0.137446 1.806196 0.192240 12 1 0 2.399731 1.833772 -1.189277 13 1 0 4.270704 0.203907 -0.925493 14 1 0 0.269449 2.732639 -0.344388 15 8 0 -4.568430 0.639955 -1.903373 16 16 0 -3.460672 0.331414 -1.097191 17 8 0 -3.004572 0.582059 0.209518 18 1 0 -0.800038 1.757688 0.733157 19 1 0 -0.501196 -1.738430 1.990022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346853 0.000000 3 C 2.467119 1.473611 0.000000 4 C 2.870748 2.522705 1.487266 0.000000 5 C 2.438650 2.832918 2.522688 1.473985 0.000000 6 C 1.458817 2.437934 2.869893 2.467076 1.346828 7 H 4.596665 3.459698 2.143059 2.765922 4.196953 8 H 1.088290 2.134147 3.469079 3.956115 3.392705 9 H 2.130966 1.089617 2.187811 3.491851 3.922117 10 C 3.670648 2.445722 1.342545 2.483627 3.765254 11 C 4.204024 3.765646 2.484653 1.342771 2.445662 12 H 3.442407 3.921977 3.492291 2.188448 1.089359 13 H 2.183893 3.392324 3.955653 3.469177 2.133995 14 H 4.864955 4.649730 3.484742 2.136472 2.710094 15 O 8.301572 7.522081 6.220956 5.999038 7.026920 16 S 6.983873 6.151076 4.836518 4.715812 5.838863 17 O 6.420860 5.459839 4.059054 4.058575 5.386445 18 H 4.896852 4.194756 2.764832 2.139779 3.456272 19 H 4.045639 2.712148 2.137046 3.484371 4.651045 6 7 8 9 10 6 C 0.000000 7 H 4.899222 0.000000 8 H 2.183994 5.560669 0.000000 9 H 3.442255 3.736676 2.496180 0.000000 10 C 4.203188 1.086623 4.572127 2.650895 0.000000 11 C 3.670392 2.716359 5.285422 4.636126 2.950819 12 H 2.130540 4.890227 4.305327 5.011190 4.636503 13 H 1.088546 5.976508 2.458166 4.305675 5.285168 14 H 4.043078 3.729372 5.917331 5.591254 4.026274 15 O 8.058010 4.709686 9.295032 7.974964 5.583299 16 S 6.829047 3.325679 7.983400 6.596255 4.182161 17 O 6.380117 2.233280 7.442953 5.854651 3.252111 18 H 4.592919 2.128810 5.973538 4.887424 2.716025 19 H 4.866468 1.805113 4.771982 2.463622 1.078607 11 12 13 14 15 11 C 0.000000 12 H 2.650902 0.000000 13 H 4.571705 2.495312 0.000000 14 H 1.078745 2.461687 4.768880 0.000000 15 O 5.281759 7.105659 8.903745 5.496802 0.000000 16 S 4.096837 6.050610 7.734334 4.499600 1.404369 17 O 3.372104 5.721005 7.372984 3.956137 2.629318 18 H 1.083430 3.733639 5.556778 1.804282 4.733011 19 H 4.025452 5.593205 5.919792 5.102335 6.112089 16 17 18 19 16 S 0.000000 17 O 1.406534 0.000000 18 H 3.530355 2.552698 0.000000 19 H 4.751173 3.849904 3.727179 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.704880 -0.448749 -0.677854 2 6 0 2.748526 -1.299851 -0.259492 3 6 0 1.455756 -0.824235 0.264021 4 6 0 1.323990 0.637975 0.501800 5 6 0 2.375802 1.501645 -0.064236 6 6 0 3.496500 0.993599 -0.611839 7 1 0 -0.524901 -1.388307 0.856913 8 1 0 4.655987 -0.798360 -1.074770 9 1 0 2.887172 -2.379869 -0.299510 10 6 0 0.452900 -1.687848 0.489585 11 6 0 0.316888 1.169629 1.213225 12 1 0 2.206128 2.575989 -0.003413 13 1 0 4.280436 1.630287 -1.018045 14 1 0 0.212041 2.227370 1.397294 15 8 0 -4.544264 0.481066 -0.734095 16 16 0 -3.258882 0.012352 -0.417309 17 8 0 -2.567198 -0.499213 0.695441 18 1 0 -0.468133 0.578514 1.669454 19 1 0 0.533633 -2.751069 0.326990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2112458 0.3575071 0.3341919 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 311.2022202696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998638 0.051567 -0.004932 0.006191 Ang= 5.98 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) = -0.151856911085E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9996 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 -0.000022687 0.000011116 0.000068336 2 6 0.000048564 -0.000034158 -0.000102399 3 6 -0.000098563 0.000048993 0.000098647 4 6 0.000271282 -0.000012711 -0.000177139 5 6 -0.000078797 -0.000037642 0.000140727 6 6 0.000067539 -0.000004040 -0.000102369 7 1 0.000111810 -0.000126100 0.000048579 8 1 0.000030282 0.000007301 0.000009788 9 1 -0.000042524 -0.000063267 -0.000059756 10 6 -0.000018898 0.000245597 0.000125578 11 6 -0.000045245 0.000061485 -0.000047921 12 1 0.000001815 0.000072938 0.000053399 13 1 -0.000017181 -0.000026441 0.000001412 14 1 -0.000056020 -0.000016693 0.000096394 15 8 0.000168115 0.000037170 0.000153387 16 16 -0.000386106 -0.000160047 -0.000481585 17 8 0.000419861 0.000307824 0.000318218 18 1 -0.000328740 -0.000277918 -0.000194367 19 1 -0.000024509 -0.000033407 0.000051072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481585 RMS 0.000156494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397489 RMS 0.000107428 Search for a local minimum. Step number 30 out of a maximum of 92 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 25 26 27 28 29 30 DE= -1.00D-04 DEPred=-1.56D-04 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 1.0214D+00 1.0684D+00 Trust test= 6.44D-01 RLast= 3.56D-01 DXMaxT set to 1.02D+00 ITU= 1 -1 1 1 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00113 0.00208 0.00718 0.00966 0.01284 Eigenvalues --- 0.01555 0.01683 0.01887 0.01991 0.02011 Eigenvalues --- 0.02127 0.02258 0.02441 0.02475 0.03291 Eigenvalues --- 0.03847 0.04901 0.05122 0.09287 0.15518 Eigenvalues --- 0.15890 0.15999 0.16002 0.16003 0.16012 Eigenvalues --- 0.16125 0.16308 0.18578 0.21974 0.22387 Eigenvalues --- 0.24313 0.25068 0.29951 0.34419 0.34716 Eigenvalues --- 0.34813 0.34841 0.34903 0.35016 0.35554 Eigenvalues --- 0.35669 0.35877 0.35920 0.36069 0.37247 Eigenvalues --- 0.52856 0.54776 0.56387 0.58228 0.94331 Eigenvalues --- 1.12086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-4.61680621D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87298 -0.09059 -0.94370 0.19410 -0.03279 Iteration 1 RMS(Cart)= 0.06971874 RMS(Int)= 0.00348950 Iteration 2 RMS(Cart)= 0.00578633 RMS(Int)= 0.00001164 Iteration 3 RMS(Cart)= 0.00000691 RMS(Int)= 0.00001115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54518 0.00000 -0.00005 0.00003 -0.00001 2.54518 R2 2.75677 0.00002 0.00015 0.00002 0.00019 2.75695 R3 2.05657 0.00002 -0.00002 0.00009 0.00007 2.05664 R4 2.78472 0.00006 0.00003 0.00030 0.00032 2.78505 R5 2.05908 0.00002 -0.00009 0.00007 -0.00002 2.05905 R6 2.81053 0.00006 0.00075 -0.00087 -0.00013 2.81040 R7 2.53704 0.00000 -0.00021 0.00005 -0.00016 2.53688 R8 2.78543 -0.00010 0.00011 -0.00020 -0.00009 2.78533 R9 2.53747 0.00012 -0.00005 -0.00042 -0.00046 2.53701 R10 2.54514 0.00004 -0.00003 0.00003 0.00001 2.54514 R11 2.05859 0.00003 -0.00017 0.00010 -0.00007 2.05852 R12 2.05705 -0.00002 0.00004 -0.00007 -0.00002 2.05703 R13 2.05342 -0.00017 0.00027 -0.00061 -0.00034 2.05308 R14 2.03827 0.00006 -0.00020 0.00020 0.00000 2.03827 R15 2.03853 -0.00007 0.00001 -0.00030 -0.00029 2.03825 R16 2.04739 0.00001 0.00101 0.00003 0.00105 2.04843 R17 2.65387 -0.00021 -0.00175 -0.00059 -0.00234 2.65154 R18 2.65796 0.00040 -0.00153 0.00005 -0.00148 2.65649 R19 4.82390 -0.00026 -0.20244 -0.02720 -0.22964 4.59426 A1 2.10517 0.00000 -0.00012 0.00010 -0.00004 2.10513 A2 2.13039 0.00001 0.00012 0.00001 0.00014 2.13053 A3 2.04762 -0.00002 0.00000 -0.00011 -0.00010 2.04752 A4 2.12860 0.00004 -0.00039 0.00030 -0.00012 2.12848 A5 2.12303 0.00000 0.00043 -0.00016 0.00029 2.12332 A6 2.03151 -0.00003 -0.00005 -0.00013 -0.00017 2.03134 A7 2.03962 -0.00006 -0.00076 0.00026 -0.00055 2.03908 A8 2.10294 -0.00005 0.00044 0.00045 0.00092 2.10386 A9 2.14051 0.00011 0.00032 -0.00071 -0.00036 2.14014 A10 2.03919 0.00003 -0.00093 0.00084 -0.00014 2.03905 A11 2.14173 -0.00003 0.00058 -0.00162 -0.00102 2.14071 A12 2.10211 0.00000 0.00034 0.00079 0.00116 2.10326 A13 2.12808 0.00006 -0.00039 0.00030 -0.00012 2.12796 A14 2.03228 -0.00006 0.00005 -0.00024 -0.00018 2.03211 A15 2.12272 0.00001 0.00034 -0.00005 0.00031 2.12302 A16 2.10623 -0.00004 0.00003 -0.00022 -0.00020 2.10603 A17 2.04715 0.00000 -0.00008 0.00003 -0.00004 2.04711 A18 2.12980 0.00004 0.00004 0.00019 0.00024 2.13004 A19 2.15513 0.00006 -0.00078 -0.00027 -0.00105 2.15408 A20 2.15658 -0.00001 -0.00001 0.00009 0.00007 2.15665 A21 1.97147 -0.00005 0.00080 0.00018 0.00098 1.97245 A22 2.15499 0.00000 -0.00035 0.00039 0.00004 2.15504 A23 2.15379 0.00015 0.00002 -0.00076 -0.00074 2.15304 A24 1.97436 -0.00015 0.00033 0.00036 0.00070 1.97506 A25 2.41877 -0.00018 0.00887 0.00190 0.01077 2.42954 A26 2.15638 0.00028 -0.03561 0.00182 -0.03379 2.12259 A27 2.29893 0.00024 -0.00437 0.01378 0.00941 2.30834 D1 0.01245 0.00000 0.00077 -0.00143 -0.00066 0.01179 D2 -3.13956 0.00001 0.00037 -0.00089 -0.00052 -3.14008 D3 -3.12982 -0.00003 0.00087 -0.00193 -0.00106 -3.13089 D4 0.00135 -0.00001 0.00046 -0.00139 -0.00093 0.00043 D5 0.06411 -0.00003 0.00482 -0.00173 0.00309 0.06719 D6 -3.08044 -0.00002 0.00487 -0.00084 0.00403 -3.07641 D7 -3.07684 0.00000 0.00473 -0.00126 0.00347 -3.07337 D8 0.06179 0.00000 0.00478 -0.00037 0.00442 0.06621 D9 -0.15441 0.00009 -0.01078 0.00680 -0.00398 -0.15839 D10 2.97122 0.00012 -0.01047 0.00703 -0.00344 2.96778 D11 2.99708 0.00007 -0.01040 0.00628 -0.00412 2.99297 D12 -0.16048 0.00010 -0.01009 0.00652 -0.00357 -0.16405 D13 0.21723 -0.00014 0.01507 -0.00887 0.00620 0.22343 D14 -2.90561 -0.00011 0.01580 -0.00927 0.00653 -2.89908 D15 -2.90803 -0.00016 0.01475 -0.00912 0.00563 -2.90239 D16 0.25232 -0.00014 0.01548 -0.00952 0.00596 0.25828 D17 -3.12115 -0.00002 -0.00191 0.00190 -0.00001 -3.12116 D18 0.02235 0.00000 0.00002 0.00022 0.00024 0.02259 D19 0.00353 0.00001 -0.00159 0.00215 0.00056 0.00409 D20 -3.13616 0.00003 0.00034 0.00047 0.00081 -3.13535 D21 -0.15373 0.00010 -0.01039 0.00623 -0.00416 -0.15788 D22 3.00311 0.00008 -0.01031 0.00517 -0.00513 2.99798 D23 2.96957 0.00008 -0.01111 0.00660 -0.00450 2.96506 D24 -0.15678 0.00005 -0.01102 0.00554 -0.00548 -0.16226 D25 3.13616 -0.00015 -0.00388 -0.00151 -0.00539 3.13078 D26 0.00568 -0.00017 -0.00444 -0.00077 -0.00522 0.00047 D27 0.01398 -0.00013 -0.00311 -0.00192 -0.00503 0.00895 D28 -3.11650 -0.00014 -0.00367 -0.00119 -0.00486 -3.12136 D29 0.01178 -0.00003 0.00039 -0.00092 -0.00053 0.01125 D30 -3.12671 -0.00004 0.00033 -0.00185 -0.00152 -3.12823 D31 3.13734 0.00000 0.00029 0.00020 0.00049 3.13783 D32 -0.00115 -0.00001 0.00024 -0.00073 -0.00050 -0.00165 D33 -1.37873 -0.00020 -0.05140 -0.00892 -0.06031 -1.43904 D34 1.77295 -0.00022 -0.05190 -0.00826 -0.06016 1.71279 D35 -2.11051 0.00010 0.02364 0.00842 0.03206 -2.07845 D36 -0.50945 -0.00011 0.00060 -0.00614 -0.00554 -0.51499 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.331407 0.001800 NO RMS Displacement 0.071858 0.001200 NO Predicted change in Energy=-8.743905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.212390 -1.036435 0.508542 2 6 0 2.060538 -1.298275 1.155598 3 6 0 0.854193 -0.473281 0.965463 4 6 0 1.016737 0.784527 0.188765 5 6 0 2.277003 0.947023 -0.558101 6 6 0 3.310595 0.097313 -0.404372 7 1 0 -1.249276 -0.306994 1.335500 8 1 0 4.101473 -1.650185 0.640059 9 1 0 1.968712 -2.139429 1.842085 10 6 0 -0.328104 -0.868603 1.463555 11 6 0 0.084488 1.750428 0.170860 12 1 0 2.334305 1.800450 -1.232640 13 1 0 4.246586 0.222504 -0.945808 14 1 0 0.192720 2.671569 -0.379729 15 8 0 -4.484232 0.815328 -1.930049 16 16 0 -3.411094 0.434477 -1.110228 17 8 0 -2.968864 0.607907 0.212834 18 1 0 -0.849680 1.687445 0.717108 19 1 0 -0.462287 -1.774496 2.033420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346850 0.000000 3 C 2.467187 1.473783 0.000000 4 C 2.870375 2.522370 1.487199 0.000000 5 C 2.438603 2.832841 2.522479 1.473935 0.000000 6 C 1.458918 2.437994 2.869832 2.466953 1.346831 7 H 4.595912 3.459751 2.142233 2.764279 4.194393 8 H 1.088326 2.134253 3.469267 3.955639 3.392605 9 H 2.131119 1.089604 2.187845 3.491309 3.922005 10 C 3.670874 2.446440 1.342462 2.483249 3.764329 11 C 4.202905 3.764183 2.483691 1.342526 2.446215 12 H 3.442479 3.921827 3.491738 2.188258 1.089322 13 H 2.183947 3.392268 3.955427 3.469157 2.134128 14 H 4.863818 4.648187 3.483844 2.136146 2.711109 15 O 8.283342 7.538074 6.208324 5.894997 6.900282 16 S 6.975280 6.170507 4.829616 4.627700 5.737769 17 O 6.403062 5.460515 4.043660 3.989585 5.313046 18 H 4.895246 4.192394 2.762897 2.139607 3.456953 19 H 4.046386 2.713301 2.137010 3.484087 4.650415 6 7 8 9 10 6 C 0.000000 7 H 4.897249 0.000000 8 H 2.184050 5.560424 0.000000 9 H 3.442417 3.737632 2.496577 0.000000 10 C 4.202651 1.086443 4.572764 2.652103 0.000000 11 C 3.670347 2.714461 5.283984 4.634035 2.949680 12 H 2.130691 4.886585 4.305434 5.011011 4.634839 13 H 1.088534 5.974047 2.458250 4.305785 5.284254 14 H 4.043333 3.727359 5.915731 5.588945 4.025143 15 O 7.975122 4.731634 9.295082 8.037417 5.623662 16 S 6.767053 3.347360 7.990493 6.654581 4.222227 17 O 6.330343 2.248200 7.434458 5.880643 3.273835 18 H 4.592834 2.126000 5.971568 4.884042 2.713412 19 H 4.866327 1.805549 4.773344 2.465672 1.078608 11 12 13 14 15 11 C 0.000000 12 H 2.652167 0.000000 13 H 4.572151 2.495797 0.000000 14 H 1.078594 2.464283 4.769926 0.000000 15 O 5.114825 6.924543 8.806098 5.265265 0.000000 16 S 3.948671 5.906816 7.662378 4.304148 1.403132 17 O 3.260379 5.624513 7.318040 3.821707 2.632739 18 H 1.083984 3.735243 5.557272 1.805035 4.580175 19 H 4.024076 5.591807 5.919231 5.100963 6.212272 16 17 18 19 16 S 0.000000 17 O 1.405752 0.000000 18 H 3.386728 2.431180 0.000000 19 H 4.843299 3.908108 3.723948 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.728183 -0.341549 -0.645037 2 6 0 2.801820 -1.249848 -0.283305 3 6 0 1.473731 -0.852600 0.217104 4 6 0 1.268915 0.592338 0.503401 5 6 0 2.292395 1.522930 -0.005491 6 6 0 3.449669 1.086581 -0.538660 7 1 0 -0.495179 -1.523875 0.728911 8 1 0 4.705933 -0.632809 -1.024016 9 1 0 2.992227 -2.320327 -0.354397 10 6 0 0.504897 -1.767292 0.381125 11 6 0 0.222077 1.049798 1.208550 12 1 0 2.069550 2.585384 0.084802 13 1 0 4.212076 1.772325 -0.903894 14 1 0 0.065728 2.093319 1.432118 15 8 0 -4.506478 0.554587 -0.677442 16 16 0 -3.233155 0.030243 -0.408202 17 8 0 -2.538697 -0.590414 0.644724 18 1 0 -0.546827 0.405799 1.619735 19 1 0 0.638252 -2.819238 0.183590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2382335 0.3634964 0.3372452 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 311.8880267981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 -0.030532 0.001691 -0.005504 Ang= -3.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152129956529E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9996 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 -0.000004628 0.000039940 0.000088230 2 6 -0.000062101 0.000006919 -0.000075711 3 6 0.000115522 -0.000094732 0.000050686 4 6 0.000383191 -0.000130397 -0.000130452 5 6 -0.000046721 0.000004551 0.000112497 6 6 0.000013407 -0.000048442 -0.000100892 7 1 0.000014039 -0.000091941 0.000053849 8 1 -0.000007287 -0.000004970 -0.000014490 9 1 -0.000033712 -0.000076015 -0.000067390 10 6 -0.000053559 0.000173108 0.000139105 11 6 0.000014781 0.000336579 -0.000162034 12 1 0.000036297 0.000087459 0.000071233 13 1 -0.000006845 0.000004396 0.000029875 14 1 -0.000093117 -0.000022337 0.000036464 15 8 -0.000380512 0.000304831 -0.000045356 16 16 0.000109482 -0.000675749 -0.000641552 17 8 0.000265975 0.000384093 0.000644690 18 1 -0.000219843 -0.000153516 -0.000028214 19 1 -0.000044369 -0.000043776 0.000039462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675749 RMS 0.000201968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777525 RMS 0.000171270 Search for a local minimum. Step number 31 out of a maximum of 92 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 27 28 29 30 31 DE= -2.73D-05 DEPred=-8.74D-06 R= 3.12D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.7178D+00 7.5228D-01 Trust test= 3.12D+00 RLast= 2.51D-01 DXMaxT set to 1.02D+00 ITU= 1 1 -1 1 1 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00113 0.00156 0.00607 0.00821 0.01060 Eigenvalues --- 0.01558 0.01680 0.01887 0.01994 0.02011 Eigenvalues --- 0.02126 0.02265 0.02442 0.02467 0.03296 Eigenvalues --- 0.04002 0.04926 0.05182 0.10009 0.15778 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16036 Eigenvalues --- 0.16306 0.16909 0.19119 0.21973 0.22431 Eigenvalues --- 0.24300 0.25047 0.30636 0.34413 0.34727 Eigenvalues --- 0.34814 0.34842 0.35001 0.35132 0.35642 Eigenvalues --- 0.35677 0.35864 0.35913 0.36234 0.37271 Eigenvalues --- 0.52852 0.54775 0.56387 0.58306 0.94949 Eigenvalues --- 1.12292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.94026867D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88857 -1.47050 -0.40695 1.38941 -0.40053 Iteration 1 RMS(Cart)= 0.10887193 RMS(Int)= 0.00217308 Iteration 2 RMS(Cart)= 0.00428541 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54518 -0.00001 -0.00003 -0.00007 -0.00010 2.54508 R2 2.75695 0.00003 -0.00029 0.00007 -0.00021 2.75674 R3 2.05664 0.00000 0.00019 -0.00010 0.00009 2.05673 R4 2.78505 -0.00008 0.00031 -0.00051 -0.00019 2.78485 R5 2.05905 0.00002 0.00000 0.00003 0.00003 2.05909 R6 2.81040 0.00017 -0.00072 0.00173 0.00101 2.81141 R7 2.53688 0.00015 0.00019 0.00025 0.00044 2.53732 R8 2.78533 -0.00008 -0.00039 -0.00004 -0.00043 2.78490 R9 2.53701 0.00034 -0.00018 0.00129 0.00111 2.53812 R10 2.54514 0.00002 -0.00002 0.00004 0.00002 2.54517 R11 2.05852 0.00003 0.00021 0.00005 0.00026 2.05878 R12 2.05703 -0.00002 -0.00014 -0.00004 -0.00018 2.05685 R13 2.05308 -0.00007 -0.00094 0.00053 -0.00041 2.05267 R14 2.03827 0.00006 0.00010 0.00000 0.00010 2.03837 R15 2.03825 -0.00005 -0.00016 0.00003 -0.00013 2.03812 R16 2.04843 0.00017 -0.00102 0.00052 -0.00049 2.04794 R17 2.65154 0.00040 -0.00085 -0.00020 -0.00105 2.65048 R18 2.65649 0.00078 0.00005 -0.00013 -0.00009 2.65640 R19 4.59426 0.00001 0.21612 -0.02513 0.19099 4.78526 A1 2.10513 0.00003 0.00027 0.00017 0.00044 2.10557 A2 2.13053 -0.00001 -0.00018 -0.00011 -0.00029 2.13024 A3 2.04752 -0.00002 -0.00009 -0.00006 -0.00015 2.04737 A4 2.12848 0.00001 0.00089 0.00011 0.00099 2.12947 A5 2.12332 0.00000 -0.00060 0.00000 -0.00060 2.12272 A6 2.03134 -0.00001 -0.00028 -0.00011 -0.00039 2.03095 A7 2.03908 -0.00002 0.00064 0.00027 0.00089 2.03997 A8 2.10386 -0.00006 -0.00059 -0.00092 -0.00150 2.10236 A9 2.14014 0.00008 -0.00003 0.00067 0.00064 2.14079 A10 2.03905 0.00002 0.00153 -0.00003 0.00148 2.04053 A11 2.14071 -0.00008 -0.00140 0.00062 -0.00077 2.13994 A12 2.10326 0.00006 -0.00012 -0.00058 -0.00069 2.10257 A13 2.12796 -0.00001 0.00092 0.00007 0.00098 2.12895 A14 2.03211 0.00000 -0.00050 -0.00007 -0.00057 2.03153 A15 2.12302 0.00001 -0.00038 -0.00001 -0.00039 2.12263 A16 2.10603 -0.00001 -0.00038 0.00025 -0.00013 2.10591 A17 2.04711 0.00000 0.00019 -0.00013 0.00006 2.04716 A18 2.13004 0.00001 0.00020 -0.00013 0.00007 2.13011 A19 2.15408 0.00009 0.00061 0.00063 0.00124 2.15533 A20 2.15665 -0.00001 -0.00056 -0.00006 -0.00063 2.15602 A21 1.97245 -0.00008 -0.00004 -0.00057 -0.00062 1.97184 A22 2.15504 0.00014 -0.00062 0.00072 0.00010 2.15513 A23 2.15304 -0.00010 -0.00054 -0.00017 -0.00071 2.15233 A24 1.97506 -0.00004 0.00115 -0.00053 0.00062 1.97567 A25 2.42954 -0.00072 0.00397 0.00015 0.00412 2.43366 A26 2.12259 0.00065 0.05191 0.00252 0.05443 2.17702 A27 2.30834 0.00050 0.06274 0.01839 0.08113 2.38947 D1 0.01179 -0.00001 -0.00351 0.00033 -0.00318 0.00861 D2 -3.14008 -0.00001 -0.00268 0.00020 -0.00248 3.14062 D3 -3.13089 -0.00001 -0.00360 0.00048 -0.00312 -3.13400 D4 0.00043 -0.00001 -0.00276 0.00035 -0.00241 -0.00199 D5 0.06719 -0.00003 -0.00483 -0.00144 -0.00628 0.06092 D6 -3.07641 -0.00003 -0.00355 -0.00249 -0.00604 -3.08245 D7 -3.07337 -0.00002 -0.00475 -0.00159 -0.00634 -3.07971 D8 0.06621 -0.00003 -0.00347 -0.00263 -0.00610 0.06011 D9 -0.15839 0.00009 0.01732 0.00273 0.02004 -0.13835 D10 2.96778 0.00009 0.01886 0.00441 0.02327 2.99105 D11 2.99297 0.00009 0.01653 0.00285 0.01938 3.01234 D12 -0.16405 0.00009 0.01807 0.00453 0.02260 -0.14145 D13 0.22343 -0.00012 -0.02251 -0.00455 -0.02706 0.19636 D14 -2.89908 -0.00013 -0.02332 -0.00497 -0.02829 -2.92737 D15 -2.90239 -0.00012 -0.02409 -0.00626 -0.03035 -2.93274 D16 0.25828 -0.00013 -0.02490 -0.00668 -0.03158 0.22671 D17 -3.12116 0.00000 0.00267 -0.00242 0.00025 -3.12092 D18 0.02259 0.00000 0.00020 -0.00081 -0.00060 0.02198 D19 0.00409 0.00000 0.00431 -0.00064 0.00367 0.00775 D20 -3.13535 0.00000 0.00185 0.00097 0.00282 -3.13253 D21 -0.15788 0.00009 0.01549 0.00369 0.01918 -0.13870 D22 2.99798 0.00009 0.01333 0.00415 0.01748 3.01546 D23 2.96506 0.00010 0.01626 0.00411 0.02038 2.98544 D24 -0.16226 0.00010 0.01410 0.00457 0.01868 -0.14358 D25 3.13078 0.00003 -0.00272 0.00190 -0.00082 3.12996 D26 0.00047 0.00003 -0.00232 0.00071 -0.00161 -0.00115 D27 0.00895 0.00002 -0.00358 0.00146 -0.00211 0.00684 D28 -3.12136 0.00002 -0.00318 0.00027 -0.00291 -3.12426 D29 0.01125 -0.00001 -0.00171 -0.00062 -0.00234 0.00892 D30 -3.12823 -0.00001 -0.00305 0.00047 -0.00258 -3.13081 D31 3.13783 -0.00001 0.00056 -0.00111 -0.00055 3.13729 D32 -0.00165 -0.00001 -0.00078 -0.00001 -0.00080 -0.00244 D33 -1.43904 0.00001 0.05338 0.00297 0.05636 -1.38268 D34 1.71279 0.00001 0.05375 0.00188 0.05564 1.76843 D35 -2.07845 0.00012 -0.00756 0.00938 0.00182 -2.07663 D36 -0.51499 -0.00001 -0.06214 -0.01644 -0.07858 -0.59357 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.533603 0.001800 NO RMS Displacement 0.110621 0.001200 NO Predicted change in Energy=-1.970309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.232256 -1.051776 0.535265 2 6 0 2.054794 -1.311693 1.135170 3 6 0 0.868504 -0.462133 0.928548 4 6 0 1.070304 0.802251 0.170940 5 6 0 2.362458 0.968132 -0.517992 6 6 0 3.379617 0.102525 -0.344499 7 1 0 -1.239368 -0.263122 1.259566 8 1 0 4.106917 -1.682669 0.681895 9 1 0 1.926626 -2.169682 1.794489 10 6 0 -0.330394 -0.841102 1.399556 11 6 0 0.141748 1.771319 0.119514 12 1 0 2.456729 1.837301 -1.168054 13 1 0 4.337723 0.229424 -0.845124 14 1 0 0.277278 2.697353 -0.416500 15 8 0 -4.766603 0.735004 -1.782683 16 16 0 -3.617983 0.376633 -1.061946 17 8 0 -3.046613 0.579064 0.206345 18 1 0 -0.816579 1.704752 0.621145 19 1 0 -0.491211 -1.750307 1.957225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346796 0.000000 3 C 2.467727 1.473680 0.000000 4 C 2.871269 2.523434 1.487736 0.000000 5 C 2.438427 2.832879 2.523893 1.473705 0.000000 6 C 1.458804 2.438152 2.871442 2.467432 1.346844 7 H 4.598044 3.459260 2.142966 2.766715 4.201054 8 H 1.088374 2.134078 3.469563 3.956883 3.392582 9 H 2.130735 1.089621 2.187511 3.493077 3.922168 10 C 3.672037 2.445502 1.342692 2.484363 3.768524 11 C 4.206419 3.767794 2.484153 1.343114 2.446034 12 H 3.442311 3.922060 3.493650 2.187786 1.089460 13 H 2.183805 3.392398 3.957226 3.469372 2.134098 14 H 4.867620 4.651849 3.484401 2.136677 2.710809 15 O 8.517465 7.696382 6.366972 6.155538 7.244122 16 S 7.177549 6.313333 4.979373 4.866333 6.034189 17 O 6.495538 5.519242 4.115070 4.123114 5.471205 18 H 4.898866 4.196182 2.762135 2.139514 3.456374 19 H 4.046495 2.711144 2.136912 3.484924 4.654035 6 7 8 9 10 6 C 0.000000 7 H 4.903238 0.000000 8 H 2.183888 5.561617 0.000000 9 H 3.442293 3.734251 2.495740 0.000000 10 C 4.206702 1.086228 4.573074 2.648629 0.000000 11 C 3.672054 2.710378 5.288561 4.639270 2.947231 12 H 2.130590 4.895534 4.305302 5.011346 4.640530 13 H 1.088437 5.981326 2.457877 4.305422 5.289227 14 H 4.045099 3.724758 5.920912 5.594359 4.023430 15 O 8.296343 4.763708 9.521483 8.126049 5.682491 16 S 7.039622 3.384747 8.182652 6.736886 4.283703 17 O 6.467376 2.254924 7.517617 5.900077 3.289144 18 H 4.594308 2.111601 5.976548 4.890107 2.706228 19 H 4.869726 1.805045 4.772192 2.459327 1.078661 11 12 13 14 15 11 C 0.000000 12 H 2.649778 0.000000 13 H 4.573202 2.495534 0.000000 14 H 1.078526 2.460595 4.770912 0.000000 15 O 5.365092 7.332759 9.166426 5.581936 0.000000 16 S 4.180499 6.248755 7.960021 4.579891 1.402576 17 O 3.405092 5.810241 7.467010 3.990405 2.634183 18 H 1.083723 3.732740 5.558180 1.805128 4.724563 19 H 4.022396 5.597200 5.923773 5.099689 6.200215 16 17 18 19 16 S 0.000000 17 O 1.405705 0.000000 18 H 3.527685 2.532248 0.000000 19 H 4.839006 3.875774 3.718656 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.783987 -0.484743 -0.612093 2 6 0 2.798181 -1.313513 -0.218155 3 6 0 1.495230 -0.809911 0.251350 4 6 0 1.372480 0.659992 0.445450 5 6 0 2.463439 1.496396 -0.085628 6 6 0 3.597575 0.961685 -0.577366 7 1 0 -0.507628 -1.338484 0.800414 8 1 0 4.744073 -0.856075 -0.965515 9 1 0 2.919767 -2.396142 -0.238314 10 6 0 0.477557 -1.657430 0.472428 11 6 0 0.335987 1.220975 1.089605 12 1 0 2.309421 2.574278 -0.048576 13 1 0 4.408087 1.578725 -0.960806 14 1 0 0.238049 2.283404 1.247318 15 8 0 -4.682454 0.445683 -0.641980 16 16 0 -3.374008 0.001203 -0.401926 17 8 0 -2.585693 -0.474362 0.660338 18 1 0 -0.482320 0.649513 1.511813 19 1 0 0.553232 -2.725749 0.344061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3253352 0.3415982 0.3182528 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 309.9579756420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999111 0.041636 -0.002665 0.006026 Ang= 4.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152378078998E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9995 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 0.000084466 0.000030008 0.000010071 2 6 -0.000094094 0.000035462 -0.000053279 3 6 0.000063459 0.000203151 -0.000098524 4 6 -0.000153423 -0.000091760 0.000124098 5 6 -0.000066865 0.000024625 0.000081984 6 6 -0.000045789 -0.000046387 0.000008645 7 1 -0.000057648 0.000001484 0.000062642 8 1 -0.000028150 -0.000019083 -0.000051855 9 1 0.000000213 -0.000049437 -0.000003683 10 6 0.000092942 0.000118325 -0.000025318 11 6 0.000124671 -0.000216639 -0.000039980 12 1 0.000031304 0.000041294 0.000044701 13 1 0.000020589 0.000023369 0.000027408 14 1 -0.000120619 -0.000038997 -0.000023153 15 8 -0.000660925 0.000382630 -0.000125576 16 16 0.000690113 -0.000655072 -0.000131638 17 8 0.000414477 0.000415586 0.000316674 18 1 -0.000228105 -0.000129213 -0.000120056 19 1 -0.000066616 -0.000029346 -0.000003162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690113 RMS 0.000201678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846387 RMS 0.000163427 Search for a local minimum. Step number 32 out of a maximum of 92 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 25 26 27 28 29 30 31 32 DE= -2.48D-05 DEPred=-1.97D-06 R= 1.26D+01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.7178D+00 7.6756D-01 Trust test= 1.26D+01 RLast= 2.56D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 -1 1 1 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 ITU= -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00088 0.00153 0.00337 0.00822 0.01074 Eigenvalues --- 0.01558 0.01672 0.01883 0.01992 0.02011 Eigenvalues --- 0.02125 0.02280 0.02440 0.02476 0.03298 Eigenvalues --- 0.04099 0.04909 0.05234 0.10477 0.15768 Eigenvalues --- 0.15997 0.15999 0.16002 0.16006 0.16039 Eigenvalues --- 0.16278 0.17291 0.20536 0.22005 0.22656 Eigenvalues --- 0.24351 0.25120 0.31105 0.34440 0.34746 Eigenvalues --- 0.34815 0.34843 0.35010 0.35325 0.35639 Eigenvalues --- 0.35768 0.35887 0.35904 0.37077 0.38548 Eigenvalues --- 0.52865 0.54781 0.56861 0.58350 0.95344 Eigenvalues --- 1.14613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.62686112D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63683 0.66536 -1.69192 0.06428 0.32546 Iteration 1 RMS(Cart)= 0.08837611 RMS(Int)= 0.00213983 Iteration 2 RMS(Cart)= 0.00419616 RMS(Int)= 0.00001538 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00001527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54508 0.00004 -0.00006 0.00000 -0.00005 2.54502 R2 2.75674 -0.00003 0.00006 -0.00030 -0.00021 2.75653 R3 2.05673 -0.00002 0.00012 -0.00004 0.00008 2.05681 R4 2.78485 -0.00004 0.00024 -0.00029 -0.00005 2.78480 R5 2.05909 0.00004 0.00006 0.00000 0.00007 2.05915 R6 2.81141 -0.00030 0.00012 0.00024 0.00034 2.81176 R7 2.53732 0.00001 0.00013 -0.00008 0.00006 2.53738 R8 2.78490 -0.00010 -0.00046 -0.00025 -0.00072 2.78418 R9 2.53812 -0.00032 0.00012 -0.00027 -0.00016 2.53796 R10 2.54517 0.00000 0.00004 -0.00009 -0.00004 2.54512 R11 2.05878 0.00001 0.00014 -0.00002 0.00012 2.05890 R12 2.05685 0.00001 -0.00015 0.00001 -0.00015 2.05670 R13 2.05267 0.00004 -0.00076 0.00049 -0.00026 2.05241 R14 2.03837 0.00003 0.00024 -0.00020 0.00004 2.03841 R15 2.03812 -0.00004 -0.00055 -0.00003 -0.00058 2.03754 R16 2.04794 -0.00022 0.00075 0.00005 0.00080 2.04874 R17 2.65048 0.00070 -0.00268 -0.00011 -0.00279 2.64770 R18 2.65640 0.00026 -0.00111 -0.00020 -0.00131 2.65509 R19 4.78526 -0.00046 -0.11575 -0.04118 -0.15693 4.62833 A1 2.10557 -0.00004 0.00024 0.00000 0.00022 2.10579 A2 2.13024 0.00002 0.00000 -0.00006 -0.00005 2.13019 A3 2.04737 0.00001 -0.00024 0.00006 -0.00017 2.04720 A4 2.12947 -0.00003 0.00061 0.00015 0.00073 2.13020 A5 2.12272 0.00000 -0.00015 -0.00026 -0.00039 2.12233 A6 2.03095 0.00003 -0.00046 0.00011 -0.00033 2.03062 A7 2.03997 0.00003 0.00017 0.00033 0.00042 2.04039 A8 2.10236 0.00008 0.00009 -0.00061 -0.00049 2.10187 A9 2.14079 -0.00011 -0.00023 0.00029 0.00009 2.14088 A10 2.04053 0.00009 0.00111 0.00017 0.00121 2.04174 A11 2.13994 -0.00018 -0.00206 0.00061 -0.00141 2.13853 A12 2.10257 0.00010 0.00096 -0.00077 0.00022 2.10280 A13 2.12895 -0.00004 0.00059 0.00016 0.00071 2.12966 A14 2.03153 0.00003 -0.00062 0.00008 -0.00052 2.03102 A15 2.12263 0.00001 0.00006 -0.00024 -0.00017 2.12246 A16 2.10591 0.00000 -0.00032 0.00017 -0.00016 2.10574 A17 2.04716 0.00000 -0.00003 0.00001 -0.00002 2.04715 A18 2.13011 0.00000 0.00036 -0.00018 0.00018 2.13029 A19 2.15533 0.00004 -0.00016 0.00022 0.00006 2.15538 A20 2.15602 0.00004 -0.00014 -0.00013 -0.00027 2.15575 A21 1.97184 -0.00008 0.00031 -0.00010 0.00021 1.97205 A22 2.15513 0.00022 0.00052 0.00003 0.00054 2.15568 A23 2.15233 -0.00025 -0.00124 -0.00069 -0.00193 2.15041 A24 1.97567 0.00003 0.00072 0.00067 0.00139 1.97707 A25 2.43366 -0.00085 0.01098 0.00138 0.01236 2.44602 A26 2.17702 0.00030 -0.00009 0.00530 0.00521 2.18222 A27 2.38947 0.00006 0.05720 0.03651 0.09371 2.48317 D1 0.00861 0.00000 -0.00285 0.00023 -0.00263 0.00598 D2 3.14062 0.00001 -0.00215 0.00072 -0.00144 3.13918 D3 -3.13400 0.00001 -0.00338 0.00031 -0.00307 -3.13708 D4 -0.00199 0.00001 -0.00268 0.00080 -0.00189 -0.00387 D5 0.06092 -0.00005 -0.00192 -0.00253 -0.00446 0.05646 D6 -3.08245 -0.00004 -0.00079 -0.00226 -0.00305 -3.08551 D7 -3.07971 -0.00005 -0.00142 -0.00261 -0.00403 -3.08374 D8 0.06011 -0.00004 -0.00029 -0.00234 -0.00263 0.05748 D9 -0.13835 0.00006 0.01127 0.00399 0.01527 -0.12308 D10 2.99105 0.00003 0.01352 0.00456 0.01808 3.00913 D11 3.01234 0.00005 0.01061 0.00353 0.01414 3.02648 D12 -0.14145 0.00003 0.01286 0.00410 0.01695 -0.12449 D13 0.19636 -0.00008 -0.01462 -0.00588 -0.02050 0.17586 D14 -2.92737 -0.00011 -0.01533 -0.00672 -0.02204 -2.94942 D15 -2.93274 -0.00005 -0.01693 -0.00645 -0.02338 -2.95612 D16 0.22671 -0.00008 -0.01764 -0.00729 -0.02492 0.20179 D17 -3.12092 -0.00002 0.00084 -0.00284 -0.00201 -3.12292 D18 0.02198 -0.00001 -0.00025 -0.00112 -0.00138 0.02061 D19 0.00775 -0.00005 0.00323 -0.00225 0.00098 0.00873 D20 -3.13253 -0.00004 0.00214 -0.00053 0.00161 -3.13092 D21 -0.13870 0.00005 0.01068 0.00393 0.01461 -0.12409 D22 3.01546 0.00005 0.00857 0.00368 0.01225 3.02771 D23 2.98544 0.00008 0.01134 0.00476 0.01610 3.00154 D24 -0.14358 0.00008 0.00922 0.00451 0.01374 -0.12984 D25 3.12996 0.00013 -0.00501 0.00096 -0.00405 3.12590 D26 -0.00115 0.00011 -0.00500 0.00032 -0.00468 -0.00583 D27 0.00684 0.00010 -0.00574 0.00008 -0.00565 0.00118 D28 -3.12426 0.00008 -0.00573 -0.00056 -0.00628 -3.13055 D29 0.00892 0.00001 -0.00234 0.00032 -0.00202 0.00690 D30 -3.13081 0.00000 -0.00352 0.00003 -0.00349 -3.13430 D31 3.13729 0.00001 -0.00012 0.00058 0.00047 3.13775 D32 -0.00244 0.00000 -0.00130 0.00029 -0.00100 -0.00345 D33 -1.38268 0.00012 -0.02806 0.00776 -0.02031 -1.40299 D34 1.76843 0.00010 -0.02805 0.00718 -0.02087 1.74755 D35 -2.07663 0.00008 0.03342 0.01708 0.05050 -2.02613 D36 -0.59357 -0.00001 -0.05976 -0.03926 -0.09902 -0.69259 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.303461 0.001800 NO RMS Displacement 0.087156 0.001200 NO Predicted change in Energy=-4.096905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.268050 -1.027900 0.584089 2 6 0 2.078883 -1.309541 1.150081 3 6 0 0.882514 -0.483801 0.908209 4 6 0 1.077024 0.773800 0.137168 5 6 0 2.387952 0.967099 -0.506874 6 6 0 3.418294 0.125817 -0.295764 7 1 0 -1.233813 -0.315761 1.199710 8 1 0 4.150673 -1.640165 0.759466 9 1 0 1.948730 -2.168465 1.807851 10 6 0 -0.318084 -0.876246 1.363680 11 6 0 0.122583 1.713109 0.034822 12 1 0 2.483893 1.835371 -1.157992 13 1 0 4.388916 0.271787 -0.765987 14 1 0 0.251305 2.635931 -0.507752 15 8 0 -4.900086 0.895588 -1.648851 16 16 0 -3.726177 0.457069 -1.022177 17 8 0 -3.048175 0.576178 0.202645 18 1 0 -0.853027 1.621319 0.498653 19 1 0 -0.473254 -1.779916 1.931885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468174 1.473652 0.000000 4 C 2.871665 2.523891 1.487917 0.000000 5 C 2.438195 2.832686 2.524661 1.473326 0.000000 6 C 1.458691 2.438184 2.872520 2.467562 1.346821 7 H 4.599229 3.458904 2.142907 2.766967 4.204206 8 H 1.088416 2.134059 3.469895 3.957500 3.392436 9 H 2.130513 1.089657 2.187296 3.493991 3.922069 10 C 3.673026 2.445163 1.342722 2.484614 3.770878 11 C 4.208182 3.769261 2.483287 1.343032 2.445785 12 H 3.442103 3.921952 3.494590 2.187157 1.089521 13 H 2.183628 3.392368 3.958371 3.469342 2.134116 14 H 4.869961 4.653514 3.483690 2.136648 2.711136 15 O 8.683564 7.835983 6.471455 6.239434 7.377312 16 S 7.328331 6.445024 5.084452 4.951275 6.156967 17 O 6.527884 5.544393 4.131790 4.130448 5.496154 18 H 4.899892 4.196474 2.758871 2.138704 3.455870 19 H 4.047151 2.710327 2.136804 3.485087 4.656193 6 7 8 9 10 6 C 0.000000 7 H 4.906479 0.000000 8 H 2.183708 5.562423 0.000000 9 H 3.442172 3.732416 2.495349 0.000000 10 C 4.209324 1.086089 4.573668 2.646802 0.000000 11 C 3.672942 2.704272 5.291037 4.641666 2.943605 12 H 2.130521 4.899742 4.305131 5.011320 4.643573 13 H 1.088358 5.985337 2.457504 4.305111 5.292382 14 H 4.046657 3.719340 5.924179 5.596917 4.020180 15 O 8.462792 4.798253 9.702900 8.260962 5.762767 16 S 7.188941 3.427233 8.343704 6.863457 4.368654 17 O 6.501266 2.254241 7.552856 5.922736 3.303171 18 H 4.594759 2.094937 5.978488 4.891452 2.696715 19 H 4.872205 1.805070 4.772294 2.456086 1.078681 11 12 13 14 15 11 C 0.000000 12 H 2.648309 0.000000 13 H 4.573872 2.495511 0.000000 14 H 1.078219 2.459300 4.772387 0.000000 15 O 5.360065 7.459710 9.351692 5.555874 0.000000 16 S 4.184236 6.362635 8.121249 4.564256 1.401101 17 O 3.372607 5.834438 7.506079 3.953962 2.638112 18 H 1.084149 3.731665 5.558643 1.806055 4.638658 19 H 4.019340 5.600210 5.926946 5.096716 6.291012 16 17 18 19 16 S 0.000000 17 O 1.405013 0.000000 18 H 3.453026 2.449207 0.000000 19 H 4.930729 3.895083 3.710362 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.855297 -0.481260 -0.532676 2 6 0 2.851855 -1.310052 -0.186273 3 6 0 1.527688 -0.807510 0.220771 4 6 0 1.388921 0.664226 0.389989 5 6 0 2.507568 1.499645 -0.080534 6 6 0 3.666743 0.965014 -0.509964 7 1 0 -0.492414 -1.341484 0.696280 8 1 0 4.832030 -0.852554 -0.837277 9 1 0 2.975008 -2.392642 -0.199809 10 6 0 0.506958 -1.658473 0.412795 11 6 0 0.311045 1.227163 0.960093 12 1 0 2.351209 2.577554 -0.053669 13 1 0 4.495901 1.581813 -0.851401 14 1 0 0.200184 2.290062 1.103307 15 8 0 -4.779560 0.437090 -0.520386 16 16 0 -3.455822 -0.001566 -0.384811 17 8 0 -2.573931 -0.481706 0.597938 18 1 0 -0.531795 0.654714 1.330635 19 1 0 0.594506 -2.728003 0.303282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4583764 0.3320854 0.3076347 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 309.4068461378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000376 -0.000277 -0.001175 Ang= 0.14 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) = -0.153004344571E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9995 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 0.000159230 0.000024027 0.000029657 2 6 -0.000140052 0.000026661 -0.000007203 3 6 0.000235978 0.000236563 -0.000227293 4 6 -0.000255727 -0.000336717 0.000322169 5 6 0.000049699 0.000102882 -0.000027253 6 6 -0.000076047 -0.000100145 0.000005442 7 1 -0.000137852 0.000084431 0.000064695 8 1 -0.000064845 -0.000044740 -0.000089861 9 1 0.000018059 -0.000038980 0.000018643 10 6 0.000113847 -0.000031745 0.000007835 11 6 0.000016361 -0.000113123 -0.000050537 12 1 0.000059725 0.000034743 0.000040656 13 1 0.000054158 0.000070444 0.000055125 14 1 -0.000142940 -0.000020437 -0.000119883 15 8 -0.001305201 0.000735140 -0.000224350 16 16 0.001393396 -0.001183761 -0.000135207 17 8 0.000320645 0.000556980 0.000368350 18 1 -0.000209728 0.000033688 0.000009086 19 1 -0.000088707 -0.000035911 -0.000040070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393396 RMS 0.000348225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001423991 RMS 0.000247407 Search for a local minimum. Step number 33 out of a maximum of 92 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 27 28 29 30 31 32 33 DE= -6.26D-05 DEPred=-4.10D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.7178D+00 6.7721D-01 Trust test= 1.53D+00 RLast= 2.26D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 ITU= -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00063 0.00132 0.00264 0.00829 0.01078 Eigenvalues --- 0.01559 0.01673 0.01879 0.01992 0.02012 Eigenvalues --- 0.02127 0.02285 0.02440 0.02489 0.03302 Eigenvalues --- 0.04161 0.04912 0.05251 0.10558 0.15762 Eigenvalues --- 0.15989 0.15999 0.16002 0.16005 0.16039 Eigenvalues --- 0.16208 0.17821 0.21076 0.22058 0.22902 Eigenvalues --- 0.24459 0.25412 0.30971 0.34482 0.34750 Eigenvalues --- 0.34816 0.34845 0.35014 0.35405 0.35652 Eigenvalues --- 0.35726 0.35896 0.35979 0.37138 0.38614 Eigenvalues --- 0.52872 0.54788 0.56798 0.58472 0.95441 Eigenvalues --- 1.18224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-9.99196265D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70524 -0.45749 0.23075 -0.48636 0.00787 Iteration 1 RMS(Cart)= 0.09635708 RMS(Int)= 0.00363388 Iteration 2 RMS(Cart)= 0.00813892 RMS(Int)= 0.00004252 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00004220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54502 0.00007 -0.00006 0.00004 0.00000 2.54503 R2 2.75653 -0.00001 -0.00011 -0.00017 -0.00023 2.75629 R3 2.05681 -0.00004 0.00011 -0.00003 0.00008 2.05688 R4 2.78480 -0.00004 0.00007 -0.00007 -0.00002 2.78478 R5 2.05915 0.00004 0.00004 0.00010 0.00014 2.05929 R6 2.81176 -0.00031 0.00043 0.00014 0.00052 2.81228 R7 2.53738 0.00011 0.00007 0.00023 0.00030 2.53768 R8 2.78418 0.00010 -0.00065 0.00019 -0.00048 2.78370 R9 2.53796 -0.00003 -0.00006 0.00050 0.00044 2.53840 R10 2.54512 0.00004 -0.00002 0.00007 0.00008 2.54520 R11 2.05890 0.00001 0.00011 0.00011 0.00022 2.05912 R12 2.05670 0.00003 -0.00016 0.00005 -0.00011 2.05659 R13 2.05241 0.00015 -0.00045 0.00011 -0.00033 2.05208 R14 2.03841 0.00002 0.00005 0.00004 0.00009 2.03850 R15 2.03754 0.00003 -0.00058 -0.00005 -0.00063 2.03691 R16 2.04874 -0.00018 0.00095 0.00036 0.00131 2.05006 R17 2.64770 0.00142 -0.00334 0.00081 -0.00253 2.64517 R18 2.65509 0.00031 -0.00165 0.00057 -0.00109 2.65400 R19 4.62833 -0.00041 -0.17545 -0.04016 -0.21561 4.41272 A1 2.10579 -0.00005 0.00025 0.00004 0.00025 2.10604 A2 2.13019 0.00002 -0.00004 -0.00008 -0.00011 2.13009 A3 2.04720 0.00003 -0.00021 0.00005 -0.00014 2.04706 A4 2.13020 -0.00002 0.00069 0.00045 0.00104 2.13124 A5 2.12233 -0.00001 -0.00028 -0.00041 -0.00064 2.12170 A6 2.03062 0.00004 -0.00040 -0.00004 -0.00039 2.03023 A7 2.04039 0.00010 0.00025 0.00074 0.00080 2.04119 A8 2.10187 0.00004 -0.00026 -0.00077 -0.00095 2.10092 A9 2.14088 -0.00014 0.00004 0.00004 0.00017 2.14105 A10 2.04174 0.00001 0.00115 0.00046 0.00142 2.04317 A11 2.13853 -0.00003 -0.00168 0.00028 -0.00131 2.13722 A12 2.10280 0.00002 0.00055 -0.00072 -0.00008 2.10272 A13 2.12966 -0.00005 0.00068 0.00046 0.00104 2.13069 A14 2.03102 0.00007 -0.00058 -0.00003 -0.00056 2.03046 A15 2.12246 -0.00002 -0.00007 -0.00043 -0.00045 2.12201 A16 2.10574 0.00002 -0.00024 0.00014 -0.00014 2.10561 A17 2.04715 0.00000 -0.00002 0.00000 0.00000 2.04715 A18 2.13029 -0.00003 0.00026 -0.00014 0.00014 2.13043 A19 2.15538 0.00001 -0.00017 0.00010 -0.00007 2.15531 A20 2.15575 0.00007 -0.00031 0.00024 -0.00007 2.15569 A21 1.97205 -0.00008 0.00047 -0.00033 0.00014 1.97218 A22 2.15568 0.00020 0.00044 0.00047 0.00091 2.15658 A23 2.15041 -0.00020 -0.00190 -0.00013 -0.00203 2.14838 A24 1.97707 0.00000 0.00147 -0.00034 0.00113 1.97820 A25 2.44602 -0.00136 0.01488 -0.00383 0.01104 2.45707 A26 2.18222 0.00047 0.00051 0.00672 0.00723 2.18945 A27 2.48317 0.00002 0.09011 0.02155 0.11166 2.59483 D1 0.00598 0.00001 -0.00294 -0.00024 -0.00318 0.00280 D2 3.13918 0.00001 -0.00186 0.00041 -0.00145 3.13773 D3 -3.13708 0.00003 -0.00343 0.00010 -0.00334 -3.14041 D4 -0.00387 0.00003 -0.00236 0.00075 -0.00161 -0.00548 D5 0.05646 -0.00005 -0.00320 -0.00522 -0.00842 0.04804 D6 -3.08551 -0.00006 -0.00170 -0.00597 -0.00766 -3.09317 D7 -3.08374 -0.00007 -0.00272 -0.00554 -0.00827 -3.09201 D8 0.05748 -0.00008 -0.00122 -0.00629 -0.00751 0.04997 D9 -0.12308 0.00004 0.01372 0.01070 0.02443 -0.09866 D10 3.00913 0.00000 0.01676 0.01127 0.02803 3.03716 D11 3.02648 0.00004 0.01270 0.01008 0.02278 3.04926 D12 -0.12449 0.00000 0.01573 0.01066 0.02639 -0.09810 D13 0.17586 -0.00006 -0.01806 -0.01559 -0.03365 0.14221 D14 -2.94942 -0.00011 -0.01929 -0.01714 -0.03643 -2.98584 D15 -2.95612 -0.00002 -0.02117 -0.01617 -0.03734 -2.99346 D16 0.20179 -0.00007 -0.02240 -0.01772 -0.04012 0.16167 D17 -3.12292 -0.00004 -0.00137 -0.00192 -0.00328 -3.12620 D18 0.02061 -0.00003 -0.00100 -0.00193 -0.00294 0.01767 D19 0.00873 -0.00009 0.00185 -0.00131 0.00054 0.00927 D20 -3.13092 -0.00008 0.00221 -0.00133 0.00088 -3.13004 D21 -0.12409 0.00003 0.01298 0.01107 0.02406 -0.10003 D22 3.02771 0.00005 0.01043 0.01101 0.02145 3.04916 D23 3.00154 0.00008 0.01415 0.01260 0.02676 3.02831 D24 -0.12984 0.00010 0.01161 0.01254 0.02415 -0.10569 D25 3.12590 0.00024 -0.00562 0.00267 -0.00296 3.12295 D26 -0.00583 0.00021 -0.00617 0.00218 -0.00400 -0.00983 D27 0.00118 0.00018 -0.00689 0.00105 -0.00584 -0.00466 D28 -3.13055 0.00016 -0.00745 0.00056 -0.00689 -3.13743 D29 0.00690 0.00002 -0.00224 -0.00058 -0.00282 0.00408 D30 -3.13430 0.00003 -0.00381 0.00020 -0.00361 -3.13791 D31 3.13775 0.00001 0.00043 -0.00051 -0.00007 3.13768 D32 -0.00345 0.00001 -0.00114 0.00027 -0.00086 -0.00431 D33 -1.40299 0.00019 -0.02977 -0.00402 -0.03380 -1.43679 D34 1.74755 0.00017 -0.03027 -0.00447 -0.03475 1.71281 D35 -2.02613 0.00006 0.05151 0.01354 0.06505 -1.96108 D36 -0.69259 0.00008 -0.09070 -0.00289 -0.09360 -0.78619 Item Value Threshold Converged? Maximum Force 0.001424 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.346463 0.001800 NO RMS Displacement 0.094302 0.001200 NO Predicted change in Energy=-4.515568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.300058 -1.000936 0.632548 2 6 0 2.100701 -1.309197 1.161989 3 6 0 0.894326 -0.508451 0.887982 4 6 0 1.078276 0.740149 0.099385 5 6 0 2.407749 0.969607 -0.492046 6 6 0 3.451898 0.156409 -0.242045 7 1 0 -1.227856 -0.370685 1.151071 8 1 0 4.190212 -1.593773 0.834802 9 1 0 1.969931 -2.172334 1.814223 10 6 0 -0.305423 -0.913276 1.335248 11 6 0 0.094654 1.639921 -0.065723 12 1 0 2.504862 1.840278 -1.139978 13 1 0 4.434858 0.328080 -0.676458 14 1 0 0.213013 2.557448 -0.618875 15 8 0 -5.001808 1.078929 -1.495858 16 16 0 -3.818172 0.545252 -0.972862 17 8 0 -3.030193 0.577947 0.189235 18 1 0 -0.898088 1.515918 0.353770 19 1 0 -0.452795 -1.810013 1.916456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346770 0.000000 3 C 2.468873 1.473640 0.000000 4 C 2.872621 2.524738 1.488195 0.000000 5 C 2.438025 2.832500 2.525783 1.473071 0.000000 6 C 1.458567 2.438247 2.874052 2.468078 1.346863 7 H 4.600878 3.458354 2.142860 2.767353 4.208781 8 H 1.088456 2.134032 3.470392 3.958810 3.392435 9 H 2.130203 1.089732 2.187089 3.495465 3.922034 10 C 3.674366 2.444628 1.342881 2.485115 3.774328 11 C 4.211451 3.772108 2.482847 1.343266 2.445707 12 H 3.441900 3.921937 3.496137 2.186653 1.089640 13 H 2.183472 3.392470 3.960129 3.469636 2.134183 14 H 4.874218 4.656800 3.483466 2.137089 2.711861 15 O 8.819123 7.950656 6.554911 6.294998 7.478043 16 S 7.459037 6.559697 5.175004 5.016264 6.258861 17 O 6.539226 5.552804 4.131629 4.112652 5.494429 18 H 4.902724 4.198480 2.756121 2.138351 3.455780 19 H 4.048078 2.709313 2.136951 3.485578 4.659386 6 7 8 9 10 6 C 0.000000 7 H 4.911079 0.000000 8 H 2.183540 5.563401 0.000000 9 H 3.442021 3.729819 2.494724 0.000000 10 C 4.213021 1.085913 4.574305 2.644217 0.000000 11 C 3.674641 2.696694 5.295406 4.645875 2.939659 12 H 2.130393 4.906164 4.304981 5.011438 4.648280 13 H 1.088299 5.991198 2.457086 4.304814 5.296998 14 H 4.049366 3.712516 5.929917 5.601568 4.016627 15 O 8.595827 4.832218 9.852337 8.374515 5.834387 16 S 7.317049 3.472718 8.483943 6.975332 4.449054 17 O 6.510085 2.252433 7.567521 5.933454 3.310810 18 H 4.596264 2.074538 5.982673 4.895065 2.686175 19 H 4.875713 1.805047 4.772238 2.451802 1.078730 11 12 13 14 15 11 C 0.000000 12 H 2.646370 0.000000 13 H 4.575074 2.495291 0.000000 14 H 1.077887 2.457326 4.774659 0.000000 15 O 5.322962 7.553569 9.501887 5.490854 0.000000 16 S 4.163101 6.456452 8.261205 4.519369 1.399761 17 O 3.310205 5.830705 7.519232 3.884566 2.641550 18 H 1.084844 3.730491 5.559914 1.807033 4.522455 19 H 4.016314 5.604833 5.931593 5.093713 6.378353 16 17 18 19 16 S 0.000000 17 O 1.404439 0.000000 18 H 3.350975 2.335109 0.000000 19 H 5.022070 3.915179 3.701634 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.917574 -0.469669 -0.448402 2 6 0 2.900386 -1.303297 -0.158255 3 6 0 1.555976 -0.808248 0.186856 4 6 0 1.395468 0.664391 0.329317 5 6 0 2.539327 1.504556 -0.065207 6 6 0 3.723740 0.975817 -0.428031 7 1 0 -0.474798 -1.358102 0.593633 8 1 0 4.909899 -0.836526 -0.704222 9 1 0 3.027934 -2.385444 -0.172517 10 6 0 0.537765 -1.667900 0.352911 11 6 0 0.272464 1.224029 0.808931 12 1 0 2.378780 2.582034 -0.041087 13 1 0 4.569693 1.596864 -0.716230 14 1 0 0.143144 2.286655 0.935200 15 8 0 -4.854878 0.434051 -0.382798 16 16 0 -3.526678 -0.007473 -0.366370 17 8 0 -2.549116 -0.483094 0.522792 18 1 0 -0.593073 0.646264 1.115395 19 1 0 0.641019 -2.737912 0.263071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6010859 0.3250115 0.2993813 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 309.1208846059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001071 -0.000098 -0.001503 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153423694695E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9995 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 0.000181888 0.000028133 0.000006795 2 6 -0.000175855 0.000026422 0.000013146 3 6 0.000349867 0.000301952 -0.000330962 4 6 -0.000546060 -0.000377527 0.000461337 5 6 0.000125202 0.000152906 -0.000071099 6 6 -0.000160434 -0.000104944 0.000053919 7 1 -0.000211876 0.000190803 0.000046996 8 1 -0.000094926 -0.000059886 -0.000119385 9 1 0.000033401 -0.000008216 0.000043498 10 6 0.000247593 -0.000180951 0.000009119 11 6 0.000253346 -0.000263414 -0.000039018 12 1 0.000068282 -0.000000226 0.000039536 13 1 0.000061480 0.000104389 0.000072917 14 1 -0.000110381 -0.000030877 -0.000195655 15 8 -0.001840468 0.001148390 -0.000206221 16 16 0.001862195 -0.001778335 -0.000295089 17 8 0.000104814 0.000646641 0.000422414 18 1 -0.000069633 0.000216871 0.000170498 19 1 -0.000078434 -0.000012131 -0.000082745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862195 RMS 0.000490508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002071187 RMS 0.000334551 Search for a local minimum. Step number 34 out of a maximum of 92 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 31 32 33 34 DE= -4.19D-05 DEPred=-4.52D-05 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 1.7178D+00 8.7632D-01 Trust test= 9.29D-01 RLast= 2.92D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 0 1 -1 1 1 0 0 -1 1 1 ITU= -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00061 0.00140 0.00254 0.00822 0.01088 Eigenvalues --- 0.01558 0.01671 0.01876 0.01992 0.02011 Eigenvalues --- 0.02128 0.02287 0.02440 0.02487 0.03299 Eigenvalues --- 0.04153 0.04916 0.05251 0.10555 0.15760 Eigenvalues --- 0.15987 0.15999 0.16002 0.16005 0.16039 Eigenvalues --- 0.16196 0.18152 0.21308 0.22096 0.23086 Eigenvalues --- 0.24527 0.25749 0.31017 0.34501 0.34756 Eigenvalues --- 0.34816 0.34847 0.35015 0.35450 0.35668 Eigenvalues --- 0.35726 0.35896 0.36085 0.37130 0.38742 Eigenvalues --- 0.52882 0.54793 0.56810 0.58557 0.95657 Eigenvalues --- 1.20034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.40321073D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.44370 -3.81728 2.93800 -0.70836 0.14394 Iteration 1 RMS(Cart)= 0.06400852 RMS(Int)= 0.00097821 Iteration 2 RMS(Cart)= 0.00155726 RMS(Int)= 0.00000934 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 0.00003 0.00007 -0.00007 0.00000 2.54503 R2 2.75629 -0.00005 0.00002 -0.00045 -0.00042 2.75587 R3 2.05688 -0.00007 -0.00003 -0.00007 -0.00010 2.05679 R4 2.78478 -0.00008 -0.00006 -0.00022 -0.00028 2.78450 R5 2.05929 0.00003 0.00007 0.00005 0.00012 2.05941 R6 2.81228 -0.00044 0.00053 -0.00195 -0.00143 2.81086 R7 2.53768 0.00003 0.00057 -0.00075 -0.00017 2.53750 R8 2.78370 0.00015 0.00078 -0.00105 -0.00028 2.78342 R9 2.53840 -0.00017 0.00170 -0.00244 -0.00074 2.53766 R10 2.54520 -0.00002 0.00023 -0.00037 -0.00014 2.54506 R11 2.05912 -0.00002 0.00020 -0.00013 0.00008 2.05920 R12 2.05659 0.00004 0.00009 -0.00003 0.00006 2.05665 R13 2.05208 0.00027 -0.00004 0.00023 0.00020 2.05227 R14 2.03850 -0.00002 0.00010 -0.00014 -0.00003 2.03847 R15 2.03691 0.00006 0.00045 -0.00031 0.00014 2.03705 R16 2.05006 -0.00004 -0.00044 -0.00011 -0.00055 2.04950 R17 2.64517 0.00207 0.00270 0.00085 0.00356 2.64872 R18 2.65400 0.00042 0.00170 0.00047 0.00217 2.65617 R19 4.41272 -0.00012 0.20205 -0.01018 0.19186 4.60458 A1 2.10604 -0.00007 0.00008 -0.00022 -0.00016 2.10588 A2 2.13009 0.00002 -0.00021 0.00018 -0.00003 2.13006 A3 2.04706 0.00006 0.00014 0.00004 0.00019 2.04724 A4 2.13124 -0.00004 0.00035 0.00004 0.00037 2.13161 A5 2.12170 -0.00001 -0.00038 -0.00008 -0.00045 2.12125 A6 2.03023 0.00005 0.00002 0.00005 0.00008 2.03032 A7 2.04119 0.00017 0.00074 0.00052 0.00124 2.04243 A8 2.10092 0.00002 -0.00119 0.00023 -0.00094 2.09998 A9 2.14105 -0.00019 0.00044 -0.00075 -0.00030 2.14076 A10 2.04317 -0.00004 0.00004 0.00071 0.00071 2.04388 A11 2.13722 0.00016 0.00117 -0.00014 0.00104 2.13826 A12 2.10272 -0.00012 -0.00120 -0.00056 -0.00174 2.10098 A13 2.13069 -0.00006 0.00038 0.00017 0.00053 2.13122 A14 2.03046 0.00009 0.00011 -0.00016 -0.00003 2.03042 A15 2.12201 -0.00003 -0.00051 0.00000 -0.00049 2.12151 A16 2.10561 0.00005 0.00014 0.00008 0.00020 2.10581 A17 2.04715 0.00000 0.00008 0.00001 0.00010 2.04725 A18 2.13043 -0.00006 -0.00023 -0.00008 -0.00031 2.13012 A19 2.15531 -0.00005 0.00061 -0.00027 0.00034 2.15565 A20 2.15569 0.00010 0.00018 0.00028 0.00046 2.15614 A21 1.97218 -0.00005 -0.00079 -0.00001 -0.00080 1.97139 A22 2.15658 0.00009 0.00007 -0.00012 -0.00006 2.15653 A23 2.14838 -0.00006 0.00136 0.00029 0.00165 2.15002 A24 1.97820 -0.00003 -0.00142 -0.00018 -0.00160 1.97660 A25 2.45707 -0.00179 -0.01262 -0.00428 -0.01691 2.44016 A26 2.18945 0.00072 0.03366 0.00445 0.03812 2.22757 A27 2.59483 0.00006 -0.01679 0.00575 -0.01104 2.58379 D1 0.00280 0.00002 -0.00005 0.00109 0.00105 0.00385 D2 3.13773 0.00002 0.00001 0.00212 0.00213 3.13987 D3 -3.14041 0.00004 0.00087 -0.00005 0.00082 -3.13959 D4 -0.00548 0.00004 0.00092 0.00098 0.00191 -0.00357 D5 0.04804 -0.00007 -0.00557 -0.00512 -0.01069 0.03735 D6 -3.09317 -0.00007 -0.00781 -0.00324 -0.01106 -3.10423 D7 -3.09201 -0.00009 -0.00644 -0.00404 -0.01047 -3.10248 D8 0.04997 -0.00009 -0.00868 -0.00216 -0.01084 0.03913 D9 -0.09866 0.00003 0.01092 0.00681 0.01774 -0.08092 D10 3.03716 -0.00002 0.01118 0.00595 0.01713 3.05429 D11 3.04926 0.00003 0.01086 0.00583 0.01671 3.06597 D12 -0.09810 -0.00002 0.01113 0.00497 0.01610 -0.08200 D13 0.14221 -0.00005 -0.01609 -0.01060 -0.02670 0.11552 D14 -2.98584 -0.00011 -0.01718 -0.01125 -0.02844 -3.01428 D15 -2.99346 0.00000 -0.01635 -0.00973 -0.02607 -3.01954 D16 0.16167 -0.00006 -0.01744 -0.01037 -0.02782 0.13385 D17 -3.12620 -0.00007 0.00016 -0.00032 -0.00015 -3.12635 D18 0.01767 -0.00005 -0.00135 -0.00004 -0.00139 0.01628 D19 0.00927 -0.00012 0.00044 -0.00122 -0.00079 0.00849 D20 -3.13004 -0.00010 -0.00107 -0.00095 -0.00202 -3.13206 D21 -0.10003 0.00002 0.01147 0.00723 0.01869 -0.08134 D22 3.04916 0.00004 0.01250 0.00605 0.01854 3.06770 D23 3.02831 0.00008 0.01256 0.00786 0.02042 3.04873 D24 -0.10569 0.00010 0.01359 0.00668 0.02027 -0.08542 D25 3.12295 0.00029 0.00566 0.00118 0.00684 3.12979 D26 -0.00983 0.00027 0.00517 0.00223 0.00741 -0.00242 D27 -0.00466 0.00023 0.00452 0.00050 0.00502 0.00036 D28 -3.13743 0.00021 0.00403 0.00156 0.00559 -3.13185 D29 0.00408 0.00004 -0.00052 0.00064 0.00011 0.00419 D30 -3.13791 0.00005 0.00183 -0.00133 0.00050 -3.13741 D31 3.13768 0.00002 -0.00159 0.00188 0.00028 3.13796 D32 -0.00431 0.00003 0.00076 -0.00009 0.00066 -0.00365 D33 -1.43679 0.00020 0.03990 -0.00558 0.03432 -1.40247 D34 1.71281 0.00018 0.03945 -0.00462 0.03483 1.74763 D35 -1.96108 0.00004 -0.02954 0.00424 -0.02530 -1.98638 D36 -0.78619 0.00015 0.05635 -0.01352 0.04284 -0.74335 Item Value Threshold Converged? Maximum Force 0.002071 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.279961 0.001800 NO RMS Displacement 0.063800 0.001200 NO Predicted change in Energy=-4.573754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287689 -1.033780 0.605033 2 6 0 2.083222 -1.324841 1.132606 3 6 0 0.896895 -0.485910 0.887655 4 6 0 1.103428 0.766901 0.112871 5 6 0 2.439380 0.984171 -0.468105 6 6 0 3.465783 0.143302 -0.237300 7 1 0 -1.216434 -0.292250 1.186044 8 1 0 4.162637 -1.655507 0.785437 9 1 0 1.933599 -2.201418 1.762589 10 6 0 -0.306791 -0.862955 1.348150 11 6 0 0.134217 1.681625 -0.052105 12 1 0 2.556906 1.869622 -1.092259 13 1 0 4.453511 0.306904 -0.664020 14 1 0 0.268398 2.599637 -0.600968 15 8 0 -5.072865 0.930780 -1.513762 16 16 0 -3.868961 0.452618 -0.978429 17 8 0 -3.081183 0.583549 0.178261 18 1 0 -0.861914 1.572502 0.362705 19 1 0 -0.471313 -1.763677 1.918457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346770 0.000000 3 C 2.468994 1.473492 0.000000 4 C 2.873268 2.524924 1.487440 0.000000 5 C 2.437904 2.832076 2.525565 1.472924 0.000000 6 C 1.458343 2.437942 2.874128 2.468241 1.346787 7 H 4.601583 3.457865 2.143059 2.766814 4.210752 8 H 1.088404 2.133971 3.470371 3.959692 3.392474 9 H 2.129994 1.089795 2.187061 3.495951 3.921707 10 C 3.674465 2.443760 1.342788 2.484162 3.775196 11 C 4.213032 3.773725 2.482546 1.342873 2.444028 12 H 3.441596 3.921606 3.496315 2.186534 1.089681 13 H 2.183362 3.392451 3.960525 3.469613 2.133963 14 H 4.875682 4.658368 3.483045 2.136765 2.709344 15 O 8.845770 7.956172 6.588767 6.389005 7.584858 16 S 7.478929 6.560817 5.203508 5.100428 6.351232 17 O 6.584863 5.587827 4.179963 4.189137 5.572692 18 H 4.906183 4.202520 2.757905 2.138686 3.454695 19 H 4.048201 2.708467 2.137110 3.484792 4.660309 6 7 8 9 10 6 C 0.000000 7 H 4.913122 0.000000 8 H 2.183417 5.563574 0.000000 9 H 3.441635 3.728275 2.494284 0.000000 10 C 4.214086 1.086016 4.573901 2.642460 0.000000 11 C 3.674244 2.693224 5.297744 4.648540 2.937701 12 H 2.130069 4.909424 4.304723 5.011191 4.650089 13 H 1.088330 5.994164 2.456946 4.304656 5.298856 14 H 4.048346 3.709603 5.932408 5.604412 4.014903 15 O 8.669370 4.863827 9.862540 8.344800 5.841531 16 S 7.378578 3.503666 8.488933 6.944552 4.453399 17 O 6.574897 2.293456 7.606245 5.950982 3.340399 18 H 4.596909 2.069027 5.987057 4.900719 2.685277 19 H 4.876944 1.804642 4.771680 2.449391 1.078712 11 12 13 14 15 11 C 0.000000 12 H 2.643234 0.000000 13 H 4.573904 2.494512 0.000000 14 H 1.077962 2.451847 4.772397 0.000000 15 O 5.460212 7.698863 9.584525 5.669865 0.000000 16 S 4.288819 6.581233 8.329684 4.676528 1.401643 17 O 3.405530 5.920832 7.586672 3.986415 2.636344 18 H 1.084551 3.727402 5.559644 1.805901 4.654573 19 H 4.014959 5.606726 5.933834 5.092464 6.341491 16 17 18 19 16 S 0.000000 17 O 1.405585 0.000000 18 H 3.477804 2.436638 0.000000 19 H 4.984770 3.917802 3.701760 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.904274 -0.533931 -0.495937 2 6 0 2.869444 -1.331457 -0.169031 3 6 0 1.555363 -0.790274 0.220186 4 6 0 1.442330 0.687877 0.341731 5 6 0 2.605266 1.486895 -0.080947 6 6 0 3.761349 0.917190 -0.471770 7 1 0 -0.472405 -1.273758 0.717280 8 1 0 4.873804 -0.935279 -0.784996 9 1 0 2.959840 -2.417397 -0.183732 10 6 0 0.520558 -1.616761 0.441952 11 6 0 0.344059 1.290444 0.825488 12 1 0 2.483506 2.569419 -0.054100 13 1 0 4.621278 1.508651 -0.780246 14 1 0 0.248032 2.358948 0.930743 15 8 0 -4.892277 0.396074 -0.437367 16 16 0 -3.556356 -0.024161 -0.379728 17 8 0 -2.593126 -0.413593 0.566951 18 1 0 -0.533667 0.746906 1.157777 19 1 0 0.588679 -2.690652 0.366220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5604838 0.3194487 0.2957983 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 308.3372459573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.015817 -0.000729 0.003354 Ang= 1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153539767810E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9995 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 0.000148895 0.000009313 0.000060502 2 6 -0.000072683 -0.000046593 0.000079517 3 6 0.000362951 0.000003125 -0.000173931 4 6 -0.000080786 -0.000376987 0.000315660 5 6 0.000221426 0.000160576 -0.000189319 6 6 -0.000027799 -0.000107940 -0.000031182 7 1 -0.000171137 0.000127410 -0.000003661 8 1 -0.000055491 -0.000052039 -0.000080961 9 1 0.000019456 -0.000000935 0.000026325 10 6 -0.000280384 -0.000172227 0.000044856 11 6 -0.000497807 0.000185904 0.000069815 12 1 0.000061285 0.000011494 0.000004107 13 1 0.000066210 0.000076625 0.000054157 14 1 -0.000082060 0.000089193 -0.000146142 15 8 -0.001059278 0.000638164 -0.000132702 16 16 0.001282513 -0.001009402 0.000144239 17 8 0.000443964 0.000445873 0.000087469 18 1 -0.000232605 0.000022668 -0.000082010 19 1 -0.000046672 -0.000004220 -0.000046741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282513 RMS 0.000318561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001178227 RMS 0.000265856 Search for a local minimum. Step number 35 out of a maximum of 92 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 27 30 31 32 33 34 35 DE= -1.16D-05 DEPred=-4.57D-05 R= 2.54D-01 Trust test= 2.54D-01 RLast= 2.23D-01 DXMaxT set to 1.02D+00 ITU= 0 1 1 1 1 1 -1 1 1 1 1 0 1 -1 1 1 0 0 -1 1 ITU= 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00041 0.00131 0.00234 0.00772 0.01106 Eigenvalues --- 0.01565 0.01673 0.01871 0.01991 0.02013 Eigenvalues --- 0.02134 0.02276 0.02436 0.02510 0.03307 Eigenvalues --- 0.04293 0.04854 0.05248 0.10259 0.12898 Eigenvalues --- 0.15784 0.15999 0.16002 0.16004 0.16014 Eigenvalues --- 0.16043 0.16289 0.19993 0.21994 0.22684 Eigenvalues --- 0.24467 0.25111 0.32272 0.34566 0.34743 Eigenvalues --- 0.34822 0.34845 0.35014 0.35284 0.35672 Eigenvalues --- 0.35716 0.35897 0.35968 0.37350 0.39647 Eigenvalues --- 0.52882 0.54835 0.56765 0.59643 0.93181 Eigenvalues --- 1.16217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.30322702D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16611 2.74769 -6.00912 3.54907 -0.45373 Iteration 1 RMS(Cart)= 0.06491345 RMS(Int)= 0.00146886 Iteration 2 RMS(Cart)= 0.00305267 RMS(Int)= 0.00012511 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00012509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 0.00013 0.00012 -0.00004 0.00015 2.54518 R2 2.75587 0.00012 -0.00019 -0.00020 -0.00026 2.75561 R3 2.05679 -0.00003 0.00001 -0.00007 -0.00006 2.05673 R4 2.78450 0.00003 -0.00004 -0.00014 -0.00023 2.78427 R5 2.05941 0.00001 0.00024 -0.00007 0.00017 2.05958 R6 2.81086 -0.00004 0.00069 -0.00123 -0.00067 2.81018 R7 2.53750 0.00046 0.00087 -0.00045 0.00042 2.53793 R8 2.78342 0.00033 0.00058 -0.00052 -0.00001 2.78342 R9 2.53766 0.00037 0.00215 -0.00200 0.00015 2.53781 R10 2.54506 0.00012 0.00035 -0.00032 0.00009 2.54515 R11 2.05920 0.00001 0.00042 -0.00019 0.00023 2.05943 R12 2.05665 0.00005 0.00006 -0.00002 0.00004 2.05669 R13 2.05227 0.00021 -0.00031 0.00058 0.00028 2.05255 R14 2.03847 -0.00001 0.00019 -0.00035 -0.00016 2.03831 R15 2.03705 0.00014 -0.00006 0.00000 -0.00006 2.03699 R16 2.04950 -0.00040 0.00102 -0.00051 0.00051 2.05001 R17 2.64872 0.00118 0.00136 0.00076 0.00213 2.65085 R18 2.65617 -0.00010 0.00120 0.00028 0.00148 2.65765 R19 4.60458 -0.00065 -0.02399 -0.00849 -0.03248 4.57210 A1 2.10588 0.00003 0.00020 -0.00006 0.00001 2.10590 A2 2.13006 -0.00003 -0.00029 0.00003 -0.00019 2.12986 A3 2.04724 0.00000 0.00009 0.00003 0.00018 2.04743 A4 2.13161 -0.00005 0.00129 -0.00031 0.00067 2.13228 A5 2.12125 0.00001 -0.00101 0.00016 -0.00069 2.12056 A6 2.03032 0.00004 -0.00028 0.00015 0.00003 2.03035 A7 2.04243 0.00007 0.00164 0.00020 0.00132 2.04374 A8 2.09998 0.00022 -0.00209 0.00075 -0.00106 2.09892 A9 2.14076 -0.00029 0.00045 -0.00096 -0.00024 2.14051 A10 2.04388 0.00004 0.00120 0.00039 0.00104 2.04492 A11 2.13826 -0.00042 0.00038 -0.00066 -0.00002 2.13825 A12 2.10098 0.00038 -0.00152 0.00027 -0.00099 2.09999 A13 2.13122 -0.00015 0.00135 -0.00031 0.00071 2.13194 A14 2.03042 0.00013 -0.00031 0.00016 0.00002 2.03044 A15 2.12151 0.00002 -0.00104 0.00015 -0.00072 2.12079 A16 2.10581 0.00005 0.00008 0.00018 0.00012 2.10593 A17 2.04725 -0.00001 0.00011 0.00000 0.00018 2.04743 A18 2.13012 -0.00004 -0.00019 -0.00019 -0.00030 2.12982 A19 2.15565 -0.00003 0.00023 -0.00041 -0.00018 2.15547 A20 2.15614 0.00006 0.00042 0.00005 0.00048 2.15662 A21 1.97139 -0.00003 -0.00066 0.00036 -0.00030 1.97109 A22 2.15653 0.00045 0.00099 0.00032 0.00131 2.15784 A23 2.15002 -0.00074 0.00001 -0.00147 -0.00146 2.14857 A24 1.97660 0.00029 -0.00100 0.00114 0.00015 1.97675 A25 2.44016 -0.00105 -0.00702 -0.00340 -0.01042 2.42974 A26 2.22757 0.00041 0.03598 0.00473 0.04071 2.26827 A27 2.58379 -0.00004 0.07027 0.01515 0.08541 2.66921 D1 0.00385 0.00000 -0.00240 0.00133 -0.00104 0.00281 D2 3.13987 -0.00002 -0.00053 0.00216 0.00165 3.14152 D3 -3.13959 0.00004 -0.00150 0.00053 -0.00095 -3.14054 D4 -0.00357 0.00002 0.00037 0.00136 0.00174 -0.00183 D5 0.03735 -0.00001 -0.01537 -0.00197 -0.01733 0.02002 D6 -3.10423 -0.00003 -0.01746 -0.00036 -0.01783 -3.12205 D7 -3.10248 -0.00005 -0.01622 -0.00121 -0.01741 -3.11989 D8 0.03913 -0.00008 -0.01832 0.00040 -0.01791 0.02122 D9 -0.08092 -0.00001 0.03596 0.00004 0.03603 -0.04489 D10 3.05429 -0.00006 0.03911 -0.00032 0.03881 3.09311 D11 3.06597 0.00001 0.03419 -0.00075 0.03347 3.09944 D12 -0.08200 -0.00005 0.03734 -0.00110 0.03626 -0.04574 D13 0.11552 0.00003 -0.05131 -0.00078 -0.05209 0.06343 D14 -3.01428 -0.00004 -0.05547 -0.00095 -0.05644 -3.07072 D15 -3.01954 0.00008 -0.05453 -0.00043 -0.05494 -3.07448 D16 0.13385 0.00001 -0.05869 -0.00059 -0.05929 0.07456 D17 -3.12635 0.00000 -0.00327 -0.00129 -0.00455 -3.13090 D18 0.01628 -0.00001 -0.00481 0.00038 -0.00442 0.01186 D19 0.00849 -0.00006 0.00007 -0.00166 -0.00160 0.00689 D20 -3.13206 -0.00007 -0.00147 0.00001 -0.00147 -3.13353 D21 -0.08134 -0.00004 0.03667 0.00021 0.03688 -0.04446 D22 3.06770 0.00000 0.03559 -0.00086 0.03473 3.10243 D23 3.04873 0.00003 0.04077 0.00036 0.04113 3.08986 D24 -0.08542 0.00006 0.03970 -0.00070 0.03898 -0.04644 D25 3.12979 0.00030 0.00469 -0.00055 0.00414 3.13392 D26 -0.00242 0.00029 0.00332 0.00022 0.00354 0.00112 D27 0.00036 0.00022 0.00036 -0.00072 -0.00036 0.00001 D28 -3.13185 0.00021 -0.00101 0.00005 -0.00096 -3.13280 D29 0.00419 0.00003 -0.00300 0.00114 -0.00187 0.00232 D30 -3.13741 0.00005 -0.00080 -0.00055 -0.00135 -3.13876 D31 3.13796 -0.00001 -0.00186 0.00226 0.00039 3.13835 D32 -0.00365 0.00002 0.00034 0.00057 0.00091 -0.00274 D33 -1.40247 0.00039 -0.00435 0.00417 -0.00018 -1.40265 D34 1.74763 0.00038 -0.00560 0.00487 -0.00073 1.74690 D35 -1.98638 0.00004 0.02985 0.00627 0.03612 -1.95026 D36 -0.74335 0.00013 0.00524 -0.02185 -0.01661 -0.75996 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.209287 0.001800 NO RMS Displacement 0.063693 0.001200 NO Predicted change in Energy=-2.358849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.299259 -1.038836 0.617505 2 6 0 2.083599 -1.338241 1.114027 3 6 0 0.905506 -0.487566 0.870563 4 6 0 1.121279 0.762307 0.094239 5 6 0 2.475442 1.000577 -0.433933 6 6 0 3.498401 0.159297 -0.189453 7 1 0 -1.204053 -0.270040 1.180582 8 1 0 4.167827 -1.669375 0.797969 9 1 0 1.919286 -2.230029 1.718645 10 6 0 -0.300066 -0.851397 1.337368 11 6 0 0.142167 1.655567 -0.122429 12 1 0 2.609331 1.901342 -1.032574 13 1 0 4.498865 0.338641 -0.578583 14 1 0 0.280041 2.570005 -0.676259 15 8 0 -5.183545 0.951968 -1.409849 16 16 0 -3.967304 0.439135 -0.934960 17 8 0 -3.099473 0.598712 0.160155 18 1 0 -0.868190 1.529670 0.251955 19 1 0 -0.472172 -1.750464 1.907892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346851 0.000000 3 C 2.469411 1.473372 0.000000 4 C 2.874286 2.525536 1.487084 0.000000 5 C 2.437910 2.831925 2.526061 1.472921 0.000000 6 C 1.458205 2.437899 2.874921 2.468767 1.346836 7 H 4.603034 3.457476 2.143284 2.766414 4.214239 8 H 1.088374 2.133905 3.470545 3.961031 3.392698 9 H 2.129736 1.089883 2.187046 3.497082 3.921699 10 C 3.675388 2.443104 1.343013 2.483874 3.777666 11 C 4.215987 3.776358 2.482286 1.342952 2.443404 12 H 3.441425 3.921631 3.497404 2.186643 1.089804 13 H 2.183375 3.392694 3.961675 3.469909 2.133851 14 H 4.879881 4.661796 3.483189 2.137550 2.709541 15 O 8.946028 8.026605 6.659510 6.484524 7.721066 16 S 7.576113 6.631052 5.278539 5.201670 6.486542 17 O 6.620763 5.614793 4.210052 4.224436 5.620865 18 H 4.909020 4.204895 2.756432 2.138155 3.454021 19 H 4.049099 2.707787 2.137512 3.484600 4.662704 6 7 8 9 10 6 C 0.000000 7 H 4.916747 0.000000 8 H 2.183387 5.564317 0.000000 9 H 3.441413 3.726434 2.493575 0.000000 10 C 4.216757 1.086163 4.574069 2.640364 0.000000 11 C 3.675273 2.686654 5.301728 4.652479 2.934527 12 H 2.129793 4.914759 4.304628 5.011346 4.653900 13 H 1.088354 5.999035 2.456952 4.304596 5.302527 14 H 4.050473 3.703546 5.938062 5.609190 4.012133 15 O 8.803061 4.903060 9.959621 8.388252 5.886229 16 S 7.508052 3.551620 8.580747 6.986988 4.503064 17 O 6.621726 2.321340 7.639678 5.968133 3.365313 18 H 4.597813 2.052829 5.991118 4.904746 2.677754 19 H 4.879702 1.804518 4.771592 2.446399 1.078629 11 12 13 14 15 11 C 0.000000 12 H 2.641149 0.000000 13 H 4.574188 2.493688 0.000000 14 H 1.077930 2.449421 4.773573 0.000000 15 O 5.524102 7.859552 9.737362 5.745169 0.000000 16 S 4.362071 6.737931 8.474262 4.758936 1.402768 17 O 3.421261 5.975776 7.638594 4.000838 2.633070 18 H 1.084820 3.725763 5.560002 1.806188 4.660217 19 H 4.012563 5.610498 5.937855 5.090198 6.364557 16 17 18 19 16 S 0.000000 17 O 1.406368 0.000000 18 H 3.493214 2.419450 0.000000 19 H 5.009202 3.933945 3.695705 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.933902 -0.573192 -0.469630 2 6 0 2.875656 -1.347221 -0.161408 3 6 0 1.570847 -0.777421 0.217574 4 6 0 1.478438 0.704195 0.305290 5 6 0 2.674285 1.476168 -0.073531 6 6 0 3.826725 0.880676 -0.435802 7 1 0 -0.460714 -1.221033 0.736839 8 1 0 4.896511 -0.996522 -0.750225 9 1 0 2.940443 -2.434977 -0.182282 10 6 0 0.525735 -1.584248 0.463448 11 6 0 0.366781 1.334938 0.717483 12 1 0 2.579691 2.561358 -0.040538 13 1 0 4.709976 1.453054 -0.712866 14 1 0 0.282175 2.406783 0.794440 15 8 0 -4.961487 0.372879 -0.377828 16 16 0 -3.623402 -0.048164 -0.374823 17 8 0 -2.604754 -0.351953 0.546014 18 1 0 -0.535811 0.811545 1.014503 19 1 0 0.577865 -2.660352 0.411267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6354543 0.3116490 0.2884731 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 307.6740672439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.011598 -0.000519 0.001518 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153852115467E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9995 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 0.000045986 0.000017756 0.000056741 2 6 0.000050613 -0.000075065 0.000070186 3 6 0.000196833 -0.000192504 0.000007462 4 6 0.000086522 -0.000154453 0.000115024 5 6 0.000263478 0.000117870 -0.000182194 6 6 -0.000037076 -0.000071535 -0.000023839 7 1 -0.000087908 0.000082924 -0.000047654 8 1 -0.000028887 -0.000026495 -0.000050731 9 1 0.000006189 0.000030297 0.000008220 10 6 -0.000396354 -0.000099166 -0.000003318 11 6 -0.000618062 0.000146777 0.000151109 12 1 0.000017617 -0.000021562 0.000004935 13 1 0.000044114 0.000038341 0.000038318 14 1 -0.000013438 0.000071911 -0.000078830 15 8 -0.000529666 0.000353761 -0.000056281 16 16 0.000806063 -0.000565660 0.000357473 17 8 0.000526701 0.000258697 -0.000171647 18 1 -0.000330111 0.000088045 -0.000154828 19 1 -0.000002615 0.000000063 -0.000040146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806063 RMS 0.000226252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000896834 RMS 0.000246430 Search for a local minimum. Step number 36 out of a maximum of 92 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 32 33 34 35 36 DE= -3.12D-05 DEPred=-2.36D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.7178D+00 5.7314D-01 Trust test= 1.32D+00 RLast= 1.91D-01 DXMaxT set to 1.02D+00 ITU= 1 0 1 1 1 1 1 -1 1 1 1 1 0 1 -1 1 1 0 0 -1 ITU= 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00036 0.00121 0.00264 0.00776 0.01132 Eigenvalues --- 0.01570 0.01672 0.01865 0.01992 0.02013 Eigenvalues --- 0.02132 0.02265 0.02434 0.02520 0.03306 Eigenvalues --- 0.04353 0.04923 0.05258 0.09779 0.11081 Eigenvalues --- 0.15780 0.15998 0.16002 0.16004 0.16009 Eigenvalues --- 0.16063 0.16240 0.19822 0.21984 0.22654 Eigenvalues --- 0.24471 0.25032 0.32958 0.34560 0.34738 Eigenvalues --- 0.34829 0.34843 0.35012 0.35238 0.35675 Eigenvalues --- 0.35711 0.35902 0.35916 0.37291 0.40038 Eigenvalues --- 0.52886 0.54836 0.56724 0.59633 0.92772 Eigenvalues --- 1.14017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.23932950D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.62501 -2.35457 1.81958 -1.89929 0.80927 Iteration 1 RMS(Cart)= 0.13640902 RMS(Int)= 0.01671721 Iteration 2 RMS(Cart)= 0.03142139 RMS(Int)= 0.00035014 Iteration 3 RMS(Cart)= 0.00023652 RMS(Int)= 0.00034244 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00034244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54518 0.00008 0.00029 -0.00030 0.00018 2.54536 R2 2.75561 0.00012 -0.00020 -0.00035 -0.00018 2.75543 R3 2.05673 -0.00002 0.00000 -0.00005 -0.00005 2.05668 R4 2.78427 0.00005 -0.00014 -0.00009 -0.00040 2.78387 R5 2.05958 -0.00002 0.00028 -0.00023 0.00005 2.05964 R6 2.81018 0.00013 0.00024 0.00007 -0.00005 2.81013 R7 2.53793 0.00041 0.00110 -0.00052 0.00057 2.53850 R8 2.78342 0.00027 0.00025 -0.00042 -0.00034 2.78308 R9 2.53781 0.00034 0.00139 -0.00091 0.00048 2.53830 R10 2.54515 0.00009 0.00038 -0.00038 0.00018 2.54533 R11 2.05943 -0.00002 0.00047 -0.00030 0.00017 2.05960 R12 2.05669 0.00003 0.00003 -0.00007 -0.00004 2.05665 R13 2.05255 0.00012 0.00016 -0.00004 0.00012 2.05267 R14 2.03831 -0.00002 -0.00016 -0.00032 -0.00048 2.03784 R15 2.03699 0.00010 -0.00041 -0.00020 -0.00061 2.03638 R16 2.05001 -0.00046 0.00201 0.00003 0.00204 2.05205 R17 2.65085 0.00061 0.00035 -0.00010 0.00026 2.65110 R18 2.65765 -0.00038 0.00070 -0.00047 0.00023 2.65788 R19 4.57210 -0.00076 -0.30079 -0.01410 -0.31489 4.25721 A1 2.10590 0.00008 0.00022 0.00016 0.00005 2.10595 A2 2.12986 -0.00004 -0.00037 -0.00002 -0.00022 2.12964 A3 2.04743 -0.00003 0.00015 -0.00015 0.00017 2.04760 A4 2.13228 -0.00006 0.00136 -0.00018 0.00030 2.13258 A5 2.12056 0.00003 -0.00118 0.00022 -0.00053 2.12003 A6 2.03035 0.00003 -0.00017 -0.00004 0.00023 2.03057 A7 2.04374 0.00001 0.00177 0.00006 0.00034 2.04409 A8 2.09892 0.00031 -0.00168 0.00053 -0.00042 2.09850 A9 2.14051 -0.00032 -0.00007 -0.00059 0.00008 2.14059 A10 2.04492 0.00008 0.00174 0.00021 0.00046 2.04538 A11 2.13825 -0.00062 -0.00107 -0.00062 -0.00097 2.13728 A12 2.09999 0.00054 -0.00060 0.00041 0.00053 2.10052 A13 2.13194 -0.00017 0.00133 -0.00015 0.00029 2.13223 A14 2.03044 0.00011 -0.00014 -0.00022 0.00007 2.03052 A15 2.12079 0.00006 -0.00117 0.00038 -0.00035 2.12044 A16 2.10593 0.00006 0.00003 0.00021 -0.00010 2.10583 A17 2.04743 -0.00003 0.00024 -0.00017 0.00024 2.04768 A18 2.12982 -0.00003 -0.00027 -0.00004 -0.00014 2.12968 A19 2.15547 -0.00005 -0.00067 -0.00079 -0.00146 2.15401 A20 2.15662 0.00002 0.00058 -0.00020 0.00038 2.15700 A21 1.97109 0.00002 0.00008 0.00099 0.00108 1.97217 A22 2.15784 0.00047 0.00272 -0.00039 0.00233 2.16017 A23 2.14857 -0.00090 -0.00422 -0.00114 -0.00536 2.14321 A24 1.97675 0.00043 0.00151 0.00153 0.00304 1.97979 A25 2.42974 -0.00053 -0.00257 0.00130 -0.00127 2.42846 A26 2.26827 0.00037 0.04201 0.01331 0.05531 2.32359 A27 2.66921 -0.00007 0.19273 0.02766 0.22038 2.88959 D1 0.00281 -0.00001 -0.00379 -0.00023 -0.00401 -0.00121 D2 3.14152 -0.00004 0.00072 0.00048 0.00121 -3.14046 D3 -3.14054 0.00003 -0.00330 -0.00040 -0.00369 3.13895 D4 -0.00183 0.00001 0.00121 0.00032 0.00153 -0.00030 D5 0.02002 0.00002 -0.02594 -0.00224 -0.02818 -0.00816 D6 -3.12205 0.00000 -0.02679 -0.00142 -0.02821 3.13292 D7 -3.11989 -0.00002 -0.02641 -0.00209 -0.02849 3.13480 D8 0.02122 -0.00005 -0.02725 -0.00127 -0.02852 -0.00730 D9 -0.04489 -0.00003 0.05988 0.00439 0.06427 0.01938 D10 3.09311 -0.00009 0.06650 0.00419 0.07069 -3.11938 D11 3.09944 -0.00001 0.05559 0.00371 0.05930 -3.12444 D12 -0.04574 -0.00007 0.06221 0.00350 0.06573 0.01998 D13 0.06343 0.00007 -0.08526 -0.00601 -0.09124 -0.02781 D14 -3.07072 0.00001 -0.09283 -0.00610 -0.09891 3.11356 D15 -3.07448 0.00013 -0.09204 -0.00580 -0.09783 3.11087 D16 0.07456 0.00007 -0.09961 -0.00589 -0.10550 -0.03094 D17 -3.13090 0.00004 -0.00924 -0.00137 -0.01061 -3.14151 D18 0.01186 0.00000 -0.00825 -0.00035 -0.00861 0.00326 D19 0.00689 -0.00002 -0.00223 -0.00158 -0.00381 0.00308 D20 -3.13353 -0.00006 -0.00125 -0.00057 -0.00181 -3.13534 D21 -0.04446 -0.00007 0.06069 0.00391 0.06459 0.02013 D22 3.10243 -0.00003 0.05638 0.00294 0.05931 -3.12145 D23 3.08986 -0.00001 0.06808 0.00399 0.07208 -3.12124 D24 -0.04644 0.00003 0.06377 0.00302 0.06681 0.02036 D25 3.13392 0.00026 0.00179 -0.00172 0.00006 3.13399 D26 0.00112 0.00027 -0.00023 -0.00103 -0.00127 -0.00015 D27 0.00001 0.00019 -0.00603 -0.00181 -0.00784 -0.00784 D28 -3.13280 0.00021 -0.00805 -0.00112 -0.00917 3.14121 D29 0.00232 0.00002 -0.00455 0.00026 -0.00429 -0.00197 D30 -3.13876 0.00005 -0.00367 -0.00060 -0.00426 3.14016 D31 3.13835 -0.00001 -0.00002 0.00128 0.00126 3.13961 D32 -0.00274 0.00001 0.00086 0.00042 0.00128 -0.00145 D33 -1.40265 0.00041 -0.04574 0.00223 -0.04351 -1.44616 D34 1.74690 0.00043 -0.04758 0.00286 -0.04472 1.70218 D35 -1.95026 0.00003 0.10720 0.01097 0.11816 -1.83210 D36 -0.75996 0.00014 -0.08013 0.01976 -0.06036 -0.82033 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.494042 0.001800 NO RMS Displacement 0.141336 0.001200 NO Predicted change in Energy=-7.601944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.327951 -1.009958 0.672276 2 6 0 2.097672 -1.351634 1.101153 3 6 0 0.913268 -0.517873 0.832394 4 6 0 1.122780 0.721023 0.037047 5 6 0 2.501074 1.026407 -0.382495 6 6 0 3.536450 0.216955 -0.087526 7 1 0 -1.197880 -0.308355 1.133517 8 1 0 4.201519 -1.626801 0.874476 9 1 0 1.927004 -2.264980 1.670873 10 6 0 -0.291576 -0.883285 1.300717 11 6 0 0.113844 1.542341 -0.297158 12 1 0 2.641602 1.947496 -0.947929 13 1 0 4.553901 0.444295 -0.399902 14 1 0 0.242411 2.448197 -0.866483 15 8 0 -5.277580 1.160520 -1.162542 16 16 0 -4.084144 0.512656 -0.810234 17 8 0 -3.045829 0.633581 0.130771 18 1 0 -0.916478 1.355655 -0.009481 19 1 0 -0.459786 -1.774967 1.883388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346946 0.000000 3 C 2.469510 1.473160 0.000000 4 C 2.874473 2.525598 1.487056 0.000000 5 C 2.437837 2.831788 2.526239 1.472742 0.000000 6 C 1.458111 2.437932 2.875294 2.468888 1.346931 7 H 4.603057 3.456897 2.142782 2.765380 4.214516 8 H 1.088348 2.133840 3.470459 3.961338 3.392787 9 H 2.129537 1.089912 2.187027 3.497481 3.921619 10 C 3.675862 2.442884 1.343317 2.484164 3.778759 11 C 4.217170 3.777028 2.481824 1.343208 2.443836 12 H 3.441319 3.921589 3.497819 2.186604 1.089895 13 H 2.183431 3.392874 3.962138 3.469884 2.133836 14 H 4.883357 4.663936 3.483361 2.138819 2.712432 15 O 9.062710 8.113543 6.717394 6.526621 7.818818 16 S 7.710730 6.733783 5.360443 5.279523 6.619063 17 O 6.604507 5.598063 4.182411 4.170579 5.584432 18 H 4.906740 4.200955 2.750787 2.136234 3.453579 19 H 4.049565 2.707709 2.137790 3.484746 4.663540 6 7 8 9 10 6 C 0.000000 7 H 4.917396 0.000000 8 H 2.183392 5.564073 0.000000 9 H 3.441262 3.725860 2.492978 0.000000 10 C 4.218001 1.086226 4.574101 2.639733 0.000000 11 C 3.676252 2.681889 5.303327 4.653642 2.932786 12 H 2.129747 4.915578 4.304661 5.011360 4.655456 13 H 1.088333 6.000070 2.457163 4.304517 5.304076 14 H 4.054122 3.697705 5.942313 5.611601 4.010072 15 O 8.929340 4.906469 10.088207 8.465715 5.924950 16 S 7.660497 3.575298 8.721682 7.071426 4.559424 17 O 6.599063 2.303836 7.628006 5.958408 3.354931 18 H 4.596879 2.038274 5.989183 4.900814 2.668328 19 H 4.880795 1.805003 4.771542 2.445821 1.078376 11 12 13 14 15 11 C 0.000000 12 H 2.641441 0.000000 13 H 4.574972 2.493359 0.000000 14 H 1.077606 2.452234 4.777266 0.000000 15 O 5.473768 7.961083 9.886993 5.675920 0.000000 16 S 4.352770 6.878473 8.648056 4.740102 1.402904 17 O 3.315494 5.936062 7.620586 3.885855 2.632687 18 H 1.085898 3.727049 5.559501 1.808626 4.515179 19 H 4.011030 5.611746 5.939326 5.088220 6.411390 16 17 18 19 16 S 0.000000 17 O 1.406490 0.000000 18 H 3.374309 2.252819 0.000000 19 H 5.062094 3.944665 3.686775 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.991048 -0.577077 -0.364544 2 6 0 2.907830 -1.347685 -0.147594 3 6 0 1.587762 -0.774929 0.167954 4 6 0 1.485869 0.707896 0.214695 5 6 0 2.720356 1.475129 -0.022719 6 6 0 3.895592 0.876267 -0.295498 7 1 0 -0.455708 -1.214954 0.639253 8 1 0 4.965587 -1.003240 -0.595109 9 1 0 2.964456 -2.435099 -0.194866 10 6 0 0.539131 -1.581107 0.402368 11 6 0 0.328452 1.343519 0.460817 12 1 0 2.633868 2.560106 0.033988 13 1 0 4.806181 1.445648 -0.471853 14 1 0 0.231863 2.415827 0.506221 15 8 0 -5.019427 0.380203 -0.198233 16 16 0 -3.704025 -0.086590 -0.339514 17 8 0 -2.556904 -0.289599 0.448595 18 1 0 -0.604538 0.817878 0.640835 19 1 0 0.597100 -2.657647 0.377968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8328191 0.3058131 0.2814410 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 307.6555129266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005014 -0.000225 -0.000496 Ang= 0.58 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) = -0.154792680421E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9995 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 -0.000031745 -0.000024670 0.000032639 2 6 0.000235326 -0.000159112 0.000082492 3 6 -0.000072438 -0.000295057 0.000110003 4 6 -0.000066285 0.000152836 -0.000021750 5 6 0.000389042 0.000124976 -0.000160687 6 6 -0.000055070 0.000012114 -0.000014460 7 1 -0.000028788 0.000102098 -0.000058403 8 1 -0.000013579 0.000010285 -0.000025334 9 1 -0.000008259 0.000066165 0.000002907 10 6 -0.000127977 -0.000004917 -0.000064466 11 6 -0.000184230 -0.000361321 0.000252928 12 1 -0.000018522 -0.000058220 0.000010622 13 1 0.000013599 0.000000946 0.000025672 14 1 0.000020317 0.000014436 -0.000044291 15 8 -0.000316110 0.000282489 -0.000001798 16 16 0.000376328 -0.000506932 0.000198883 17 8 0.000126798 0.000090136 -0.000210875 18 1 -0.000262945 0.000567215 -0.000078445 19 1 0.000024539 -0.000013468 -0.000035635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567215 RMS 0.000176763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000572990 RMS 0.000135498 Search for a local minimum. Step number 37 out of a maximum of 92 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 36 37 DE= -9.41D-05 DEPred=-7.60D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 1.7178D+00 1.4973D+00 Trust test= 1.24D+00 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 1 1 1 1 1 -1 1 1 1 1 0 1 -1 1 1 0 0 ITU= -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00052 0.00119 0.00281 0.00777 0.01115 Eigenvalues --- 0.01565 0.01663 0.01864 0.01991 0.02011 Eigenvalues --- 0.02127 0.02260 0.02434 0.02503 0.03302 Eigenvalues --- 0.04301 0.04901 0.05235 0.09176 0.10681 Eigenvalues --- 0.15767 0.15998 0.16002 0.16003 0.16007 Eigenvalues --- 0.16059 0.16235 0.19564 0.21981 0.22622 Eigenvalues --- 0.24476 0.25033 0.31840 0.34550 0.34727 Eigenvalues --- 0.34820 0.34844 0.35011 0.35232 0.35679 Eigenvalues --- 0.35735 0.35901 0.35922 0.37297 0.37750 Eigenvalues --- 0.52887 0.54825 0.56683 0.59275 0.92774 Eigenvalues --- 1.12336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.45756432D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31130 -0.17104 -0.53025 -0.75272 1.14272 Iteration 1 RMS(Cart)= 0.05307381 RMS(Int)= 0.00114870 Iteration 2 RMS(Cart)= 0.00198321 RMS(Int)= 0.00034577 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00034577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54536 0.00000 0.00007 -0.00010 -0.00021 2.54515 R2 2.75543 0.00009 0.00034 0.00013 0.00010 2.75553 R3 2.05668 -0.00002 -0.00007 -0.00003 -0.00010 2.05658 R4 2.78387 0.00018 -0.00002 0.00062 0.00077 2.78464 R5 2.05964 -0.00005 -0.00017 -0.00012 -0.00029 2.05935 R6 2.81013 0.00020 -0.00015 0.00068 0.00090 2.81103 R7 2.53850 0.00004 -0.00004 -0.00034 -0.00038 2.53812 R8 2.78308 0.00033 0.00055 0.00053 0.00125 2.78433 R9 2.53830 0.00020 -0.00005 0.00013 0.00008 2.53838 R10 2.54533 0.00001 0.00004 -0.00003 -0.00019 2.54514 R11 2.05960 -0.00006 -0.00020 -0.00016 -0.00036 2.05924 R12 2.05665 0.00001 0.00010 -0.00004 0.00006 2.05671 R13 2.05267 0.00009 0.00038 -0.00020 0.00018 2.05285 R14 2.03784 -0.00001 -0.00026 0.00011 -0.00016 2.03768 R15 2.03638 0.00004 0.00046 -0.00021 0.00025 2.03663 R16 2.05205 -0.00003 -0.00058 0.00048 -0.00010 2.05194 R17 2.65110 0.00040 0.00188 -0.00023 0.00165 2.65275 R18 2.65788 -0.00016 0.00067 -0.00032 0.00036 2.65824 R19 4.25721 -0.00013 0.06898 -0.00541 0.06357 4.32078 A1 2.10595 0.00007 -0.00020 0.00018 0.00031 2.10626 A2 2.12964 -0.00003 0.00004 0.00013 0.00000 2.12964 A3 2.04760 -0.00005 0.00017 -0.00031 -0.00031 2.04729 A4 2.13258 -0.00006 -0.00114 -0.00014 -0.00040 2.13218 A5 2.12003 0.00005 0.00064 0.00031 0.00052 2.12055 A6 2.03057 0.00001 0.00049 -0.00017 -0.00012 2.03046 A7 2.04409 0.00002 -0.00110 -0.00006 0.00034 2.04443 A8 2.09850 0.00028 0.00117 0.00084 0.00127 2.09977 A9 2.14059 -0.00031 -0.00009 -0.00078 -0.00161 2.13898 A10 2.04538 -0.00002 -0.00162 -0.00013 -0.00024 2.04514 A11 2.13728 -0.00026 0.00078 -0.00045 -0.00040 2.13687 A12 2.10052 0.00028 0.00080 0.00059 0.00064 2.10117 A13 2.13223 -0.00009 -0.00120 -0.00009 -0.00040 2.13183 A14 2.03052 0.00004 0.00068 -0.00026 -0.00001 2.03051 A15 2.12044 0.00006 0.00050 0.00035 0.00041 2.12085 A16 2.10583 0.00008 0.00006 0.00017 0.00057 2.10640 A17 2.04768 -0.00006 0.00006 -0.00033 -0.00044 2.04724 A18 2.12968 -0.00002 -0.00012 0.00016 -0.00013 2.12954 A19 2.15401 -0.00010 -0.00053 -0.00044 -0.00097 2.15304 A20 2.15700 0.00002 0.00009 0.00009 0.00018 2.15718 A21 1.97217 0.00008 0.00045 0.00035 0.00079 1.97296 A22 2.16017 0.00004 -0.00010 -0.00076 -0.00086 2.15931 A23 2.14321 -0.00011 -0.00020 0.00195 0.00176 2.14496 A24 1.97979 0.00007 0.00030 -0.00120 -0.00090 1.97888 A25 2.42846 -0.00037 -0.00788 0.00023 -0.00766 2.42081 A26 2.32359 0.00057 -0.00020 0.00422 0.00402 2.32761 A27 2.88959 -0.00014 -0.04270 -0.01006 -0.05277 2.83683 D1 -0.00121 -0.00001 0.00183 -0.00041 0.00142 0.00021 D2 -3.14046 -0.00002 0.00143 -0.00028 0.00115 -3.13931 D3 3.13895 0.00001 0.00221 -0.00033 0.00188 3.14083 D4 -0.00030 0.00000 0.00181 -0.00020 0.00161 0.00131 D5 -0.00816 0.00002 0.00259 -0.00059 0.00199 -0.00617 D6 3.13292 0.00001 0.00179 -0.00084 0.00093 3.13385 D7 3.13480 0.00000 0.00222 -0.00067 0.00155 3.13635 D8 -0.00730 -0.00001 0.00142 -0.00092 0.00049 -0.00681 D9 0.01938 -0.00003 -0.00977 0.00236 -0.00741 0.01196 D10 -3.11938 -0.00006 -0.01126 0.00260 -0.00868 -3.12806 D11 -3.12444 -0.00003 -0.00940 0.00224 -0.00715 -3.13160 D12 0.01998 -0.00005 -0.01089 0.00248 -0.00842 0.01156 D13 -0.02781 0.00006 0.01316 -0.00325 0.00986 -0.01795 D14 3.11356 0.00003 0.01401 -0.00373 0.01025 3.12381 D15 3.11087 0.00009 0.01468 -0.00349 0.01117 3.12204 D16 -0.03094 0.00005 0.01553 -0.00397 0.01156 -0.01938 D17 -3.14151 0.00001 -0.00013 0.00052 0.00039 -3.14112 D18 0.00326 -0.00001 0.00060 -0.00083 -0.00023 0.00302 D19 0.00308 -0.00001 -0.00172 0.00077 -0.00095 0.00212 D20 -3.13534 -0.00004 -0.00099 -0.00058 -0.00158 -3.13692 D21 0.02013 -0.00005 -0.00950 0.00245 -0.00707 0.01306 D22 -3.12145 -0.00004 -0.00840 0.00254 -0.00588 -3.12732 D23 -3.12124 -0.00002 -0.01034 0.00291 -0.00746 -3.12870 D24 0.02036 0.00000 -0.00924 0.00300 -0.00626 0.01410 D25 3.13399 0.00013 0.00131 -0.00017 0.00115 3.13514 D26 -0.00015 0.00014 0.00179 0.00068 0.00248 0.00233 D27 -0.00784 0.00009 0.00222 -0.00066 0.00156 -0.00628 D28 3.14121 0.00011 0.00270 0.00019 0.00289 -3.13909 D29 -0.00197 0.00001 0.00158 -0.00050 0.00106 -0.00091 D30 3.14016 0.00003 0.00241 -0.00024 0.00216 -3.14086 D31 3.13961 -0.00001 0.00042 -0.00060 -0.00020 3.13941 D32 -0.00145 0.00001 0.00125 -0.00033 0.00091 -0.00054 D33 -1.44616 0.00018 0.01166 -0.00024 0.01143 -1.43474 D34 1.70218 0.00020 0.01210 0.00053 0.01263 1.71482 D35 -1.83210 0.00001 -0.02262 -0.00208 -0.02470 -1.85680 D36 -0.82033 0.00010 0.06913 0.01862 0.08774 -0.73258 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.222511 0.001800 NO RMS Displacement 0.053677 0.001200 NO Predicted change in Energy=-1.122181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.312543 -1.030379 0.643219 2 6 0 2.084593 -1.355165 1.091118 3 6 0 0.908452 -0.502586 0.843743 4 6 0 1.125299 0.740860 0.056611 5 6 0 2.501100 1.024675 -0.387846 6 6 0 3.527542 0.196485 -0.114947 7 1 0 -1.195537 -0.264535 1.168213 8 1 0 4.179710 -1.661489 0.827889 9 1 0 1.909164 -2.267513 1.660696 10 6 0 -0.296511 -0.854823 1.321190 11 6 0 0.125204 1.584264 -0.248025 12 1 0 2.646774 1.945832 -0.951499 13 1 0 4.543145 0.408569 -0.443748 14 1 0 0.259672 2.492991 -0.811633 15 8 0 -5.245621 1.042773 -1.257982 16 16 0 -4.048299 0.448879 -0.828678 17 8 0 -3.056728 0.655556 0.147445 18 1 0 -0.902348 1.416432 0.060232 19 1 0 -0.471950 -1.749552 1.896863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346833 0.000000 3 C 2.469500 1.473566 0.000000 4 C 2.874967 2.526613 1.487533 0.000000 5 C 2.438193 2.832747 2.527027 1.473405 0.000000 6 C 1.458162 2.438096 2.875312 2.469119 1.346832 7 H 4.602708 3.457553 2.142129 2.762744 4.212898 8 H 1.088293 2.133691 3.470510 3.961765 3.392819 9 H 2.129609 1.089759 2.187192 3.498263 3.922425 10 C 3.676376 2.443959 1.343117 2.483326 3.778882 11 C 4.217796 3.777930 2.482010 1.343251 2.444907 12 H 3.441541 3.922361 3.498486 2.187037 1.089704 13 H 2.183220 3.392793 3.962175 3.470223 2.133696 14 H 4.883723 4.664666 3.483485 2.138486 2.712848 15 O 9.008590 8.062284 6.684160 6.512137 7.795457 16 S 7.650927 6.674771 5.317110 5.256910 6.589424 17 O 6.607253 5.600599 4.189126 4.183883 5.595734 18 H 4.908367 4.203130 2.752366 2.137233 3.455099 19 H 4.051077 2.709369 2.137638 3.484233 4.664253 6 7 8 9 10 6 C 0.000000 7 H 4.915945 0.000000 8 H 2.183193 5.564224 0.000000 9 H 3.441416 3.727416 2.493234 0.000000 10 C 4.217952 1.086319 4.574999 2.641205 0.000000 11 C 3.676893 2.677339 5.303916 4.654236 2.930772 12 H 2.129739 4.913477 4.304519 5.011977 4.655288 13 H 1.088365 5.998663 2.456478 4.304411 5.304096 14 H 4.054415 3.693424 5.942595 5.612098 4.008259 15 O 8.887695 4.898842 10.025007 8.406404 5.894632 16 S 7.613572 3.554544 8.654364 7.004794 4.516358 17 O 6.605468 2.313562 7.628745 5.957714 3.358232 18 H 4.598140 2.034511 5.990844 4.902810 2.667519 19 H 4.881637 1.805487 4.773720 2.448217 1.078294 11 12 13 14 15 11 C 0.000000 12 H 2.642711 0.000000 13 H 4.575890 2.493434 0.000000 14 H 1.077739 2.452998 4.777896 0.000000 15 O 5.491720 7.949801 9.843025 5.710571 0.000000 16 S 4.363987 6.861483 8.600158 4.768365 1.403777 17 O 3.338201 5.949993 7.626833 3.910820 2.629907 18 H 1.085842 3.728288 5.560862 1.808154 4.554265 19 H 4.008923 5.612082 5.940297 5.086295 6.366951 16 17 18 19 16 S 0.000000 17 O 1.406679 0.000000 18 H 3.409300 2.286458 0.000000 19 H 5.005192 3.940316 3.685365 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.961567 -0.595492 -0.412634 2 6 0 2.879287 -1.356151 -0.159592 3 6 0 1.573621 -0.770454 0.191962 4 6 0 1.487459 0.713694 0.243308 5 6 0 2.720338 1.469554 -0.038844 6 6 0 3.880598 0.858935 -0.346899 7 1 0 -0.461391 -1.186763 0.715537 8 1 0 4.924946 -1.030607 -0.671392 9 1 0 2.925254 -2.444080 -0.202843 10 6 0 0.522374 -1.564873 0.452235 11 6 0 0.345677 1.359466 0.532501 12 1 0 2.645070 2.555271 0.016011 13 1 0 4.790231 1.419377 -0.554290 14 1 0 0.261158 2.432793 0.580955 15 8 0 -4.993761 0.375277 -0.292584 16 16 0 -3.672799 -0.096411 -0.348785 17 8 0 -2.572230 -0.261942 0.511502 18 1 0 -0.585016 0.843713 0.748981 19 1 0 0.566933 -2.641876 0.424024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7614115 0.3081873 0.2843062 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 307.7235139717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004152 0.000124 0.001073 Ang= 0.49 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) = -0.154930837480E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9995 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 -0.000008075 0.000006857 -0.000034121 2 6 -0.000165139 0.000101588 0.000007900 3 6 0.000327342 -0.000056674 -0.000089804 4 6 0.000221208 -0.000030729 -0.000026577 5 6 -0.000186207 -0.000016955 0.000042523 6 6 0.000020427 0.000006880 0.000022792 7 1 -0.000056533 -0.000009027 -0.000009763 8 1 0.000031083 -0.000006230 0.000023562 9 1 -0.000019350 0.000011444 0.000006540 10 6 -0.000264135 -0.000115351 -0.000019787 11 6 -0.000014482 -0.000262391 0.000281744 12 1 -0.000022863 0.000000882 -0.000023332 13 1 0.000015509 -0.000008566 -0.000022688 14 1 -0.000010413 0.000032039 -0.000048546 15 8 0.000010724 0.000002928 -0.000009428 16 16 -0.000140730 -0.000096445 0.000115797 17 8 0.000534572 -0.000003438 -0.000091443 18 1 -0.000275449 0.000445847 -0.000149623 19 1 0.000002511 -0.000002660 0.000024254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534572 RMS 0.000140361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000469328 RMS 0.000111238 Search for a local minimum. Step number 38 out of a maximum of 92 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 34 35 36 37 38 DE= -1.38D-05 DEPred=-1.12D-06 R= 1.23D+01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.5181D+00 3.8485D-01 Trust test= 1.23D+01 RLast= 1.28D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 1 1 1 1 1 -1 1 1 1 1 0 1 -1 1 1 0 ITU= 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00060 0.00066 0.00341 0.00766 0.01116 Eigenvalues --- 0.01516 0.01641 0.01872 0.01977 0.01998 Eigenvalues --- 0.02095 0.02209 0.02385 0.02437 0.03267 Eigenvalues --- 0.03508 0.04671 0.05154 0.06276 0.10439 Eigenvalues --- 0.15736 0.15986 0.16001 0.16002 0.16006 Eigenvalues --- 0.16034 0.16290 0.19947 0.21985 0.22547 Eigenvalues --- 0.24550 0.25199 0.30284 0.34557 0.34704 Eigenvalues --- 0.34806 0.34850 0.35011 0.35248 0.35681 Eigenvalues --- 0.35873 0.35899 0.36425 0.36984 0.38399 Eigenvalues --- 0.52890 0.54825 0.57356 0.59169 0.92632 Eigenvalues --- 1.11290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.83845077D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06377 -0.16924 -2.57756 2.35512 -0.67209 Iteration 1 RMS(Cart)= 0.05916616 RMS(Int)= 0.00175822 Iteration 2 RMS(Cart)= 0.00247330 RMS(Int)= 0.00019857 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00019856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54515 0.00005 -0.00032 0.00025 -0.00018 2.54496 R2 2.75553 0.00003 0.00010 0.00018 0.00006 2.75559 R3 2.05658 0.00003 -0.00012 0.00020 0.00007 2.05665 R4 2.78464 -0.00019 0.00065 -0.00090 -0.00016 2.78448 R5 2.05935 0.00000 -0.00046 0.00006 -0.00040 2.05895 R6 2.81103 0.00000 0.00109 -0.00007 0.00122 2.81226 R7 2.53812 0.00032 -0.00072 0.00082 0.00010 2.53822 R8 2.78433 -0.00020 0.00085 -0.00081 0.00014 2.78447 R9 2.53838 -0.00003 -0.00023 0.00008 -0.00015 2.53823 R10 2.54514 0.00003 -0.00029 0.00018 -0.00022 2.54492 R11 2.05924 0.00001 -0.00057 0.00017 -0.00040 2.05884 R12 2.05671 0.00002 -0.00001 0.00015 0.00014 2.05685 R13 2.05285 0.00004 -0.00004 0.00021 0.00017 2.05302 R14 2.03768 0.00001 -0.00035 0.00011 -0.00024 2.03744 R15 2.03663 0.00005 -0.00009 0.00041 0.00033 2.03696 R16 2.05194 -0.00021 0.00049 -0.00011 0.00038 2.05232 R17 2.65275 -0.00001 0.00080 0.00026 0.00106 2.65381 R18 2.65824 0.00003 -0.00045 0.00040 -0.00005 2.65819 R19 4.32078 -0.00035 -0.03044 0.00153 -0.02890 4.29187 A1 2.10626 0.00000 0.00025 -0.00018 0.00027 2.10652 A2 2.12964 0.00000 0.00011 0.00010 0.00011 2.12975 A3 2.04729 0.00000 -0.00036 0.00008 -0.00038 2.04691 A4 2.13218 -0.00001 -0.00103 0.00020 -0.00032 2.13186 A5 2.12055 0.00003 0.00094 0.00015 0.00084 2.12139 A6 2.03046 -0.00002 0.00008 -0.00035 -0.00052 2.02994 A7 2.04443 -0.00002 -0.00072 0.00001 0.00016 2.04459 A8 2.09977 0.00001 0.00213 -0.00089 0.00082 2.10059 A9 2.13898 0.00001 -0.00143 0.00088 -0.00098 2.13801 A10 2.04514 0.00009 -0.00111 0.00009 -0.00015 2.04499 A11 2.13687 -0.00019 -0.00057 0.00109 0.00010 2.13697 A12 2.10117 0.00010 0.00165 -0.00118 0.00005 2.10122 A13 2.13183 -0.00004 -0.00101 0.00021 -0.00029 2.13154 A14 2.03051 0.00000 0.00000 -0.00024 -0.00050 2.03001 A15 2.12085 0.00004 0.00100 0.00004 0.00079 2.12164 A16 2.10640 -0.00003 0.00045 -0.00029 0.00035 2.10675 A17 2.04724 0.00001 -0.00048 0.00017 -0.00041 2.04683 A18 2.12954 0.00002 0.00003 0.00012 0.00006 2.12960 A19 2.15304 0.00004 -0.00181 0.00064 -0.00116 2.15188 A20 2.15718 -0.00002 0.00004 -0.00013 -0.00010 2.15708 A21 1.97296 -0.00002 0.00177 -0.00051 0.00126 1.97423 A22 2.15931 0.00018 -0.00108 -0.00004 -0.00112 2.15819 A23 2.14496 -0.00033 0.00063 0.00158 0.00222 2.14718 A24 1.97888 0.00015 0.00043 -0.00153 -0.00109 1.97779 A25 2.42081 0.00001 -0.00310 -0.00141 -0.00451 2.41629 A26 2.32761 0.00047 0.01087 0.00386 0.01472 2.34233 A27 2.83683 -0.00013 -0.01016 -0.02506 -0.03522 2.80160 D1 0.00021 -0.00001 0.00037 0.00038 0.00074 0.00096 D2 -3.13931 -0.00003 0.00095 0.00019 0.00114 -3.13817 D3 3.14083 0.00000 0.00086 -0.00005 0.00080 -3.14155 D4 0.00131 -0.00002 0.00144 -0.00024 0.00120 0.00251 D5 -0.00617 0.00002 -0.00110 0.00077 -0.00034 -0.00651 D6 3.13385 0.00003 -0.00167 0.00075 -0.00092 3.13293 D7 3.13635 0.00001 -0.00157 0.00118 -0.00039 3.13595 D8 -0.00681 0.00001 -0.00213 0.00116 -0.00098 -0.00778 D9 0.01196 -0.00004 0.00089 -0.00196 -0.00107 0.01089 D10 -3.12806 -0.00006 0.00020 -0.00116 -0.00097 -3.12904 D11 -3.13160 -0.00002 0.00034 -0.00178 -0.00145 -3.13304 D12 0.01156 -0.00004 -0.00036 -0.00098 -0.00135 0.01021 D13 -0.01795 0.00006 -0.00140 0.00239 0.00098 -0.01698 D14 3.12381 0.00004 -0.00170 0.00245 0.00074 3.12455 D15 3.12204 0.00009 -0.00069 0.00157 0.00087 3.12291 D16 -0.01938 0.00006 -0.00099 0.00162 0.00064 -0.01874 D17 -3.14112 0.00003 -0.00152 0.00005 -0.00146 3.14060 D18 0.00302 0.00003 -0.00145 0.00027 -0.00118 0.00184 D19 0.00212 0.00001 -0.00226 0.00090 -0.00136 0.00076 D20 -3.13692 0.00000 -0.00219 0.00112 -0.00107 -3.13799 D21 0.01306 -0.00005 0.00075 -0.00140 -0.00064 0.01241 D22 -3.12732 -0.00004 0.00081 -0.00133 -0.00052 -3.12784 D23 -3.12870 -0.00003 0.00105 -0.00145 -0.00041 -3.12911 D24 0.01410 -0.00001 0.00111 -0.00139 -0.00029 0.01381 D25 3.13514 0.00013 -0.00109 0.00169 0.00060 3.13574 D26 0.00233 0.00012 0.00053 -0.00015 0.00038 0.00271 D27 -0.00628 0.00011 -0.00139 0.00175 0.00036 -0.00592 D28 -3.13909 0.00009 0.00023 -0.00009 0.00014 -3.13895 D29 -0.00091 0.00001 0.00051 -0.00021 0.00030 -0.00061 D30 -3.14086 0.00001 0.00110 -0.00019 0.00091 -3.13996 D31 3.13941 0.00000 0.00044 -0.00027 0.00016 3.13957 D32 -0.00054 -0.00001 0.00103 -0.00025 0.00078 0.00023 D33 -1.43474 0.00023 -0.00339 0.00896 0.00556 -1.42917 D34 1.71482 0.00021 -0.00192 0.00729 0.00537 1.72018 D35 -1.85680 0.00002 0.00162 -0.00779 -0.00617 -1.86297 D36 -0.73258 0.00008 0.09608 0.03399 0.13008 -0.60250 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.253547 0.001800 NO RMS Displacement 0.059625 0.001200 NO Predicted change in Energy=-1.380652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.288859 -1.050895 0.609572 2 6 0 2.063585 -1.360952 1.074618 3 6 0 0.897121 -0.488215 0.853613 4 6 0 1.120832 0.759911 0.074628 5 6 0 2.493658 1.026352 -0.389591 6 6 0 3.510876 0.179627 -0.140663 7 1 0 -1.196803 -0.218099 1.212680 8 1 0 4.149092 -1.697000 0.773925 9 1 0 1.882679 -2.274967 1.639388 10 6 0 -0.306084 -0.825642 1.346097 11 6 0 0.129453 1.621710 -0.205697 12 1 0 2.644172 1.950273 -0.947000 13 1 0 4.524611 0.378976 -0.483161 14 1 0 0.270264 2.533329 -0.763388 15 8 0 -5.166388 0.908602 -1.357751 16 16 0 -3.981780 0.377957 -0.821768 17 8 0 -3.034311 0.704448 0.165339 18 1 0 -0.896302 1.469134 0.116847 19 1 0 -0.487331 -1.723273 1.915172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346736 0.000000 3 C 2.469124 1.473483 0.000000 4 C 2.874983 2.527217 1.488182 0.000000 5 C 2.438365 2.833388 2.527528 1.473479 0.000000 6 C 1.458194 2.438226 2.875120 2.468885 1.346715 7 H 4.602005 3.457644 2.141590 2.760996 4.211346 8 H 1.088330 2.133701 3.470277 3.961791 3.392768 9 H 2.129839 1.089548 2.186607 3.498482 3.922850 10 C 3.676523 2.444502 1.343168 2.483285 3.779027 11 C 4.217740 3.778406 2.482587 1.343172 2.444941 12 H 3.441736 3.922783 3.498659 2.186606 1.089490 13 H 2.183043 3.392738 3.962028 3.470152 2.133687 14 H 4.882990 4.664728 3.483872 2.137930 2.711860 15 O 8.899505 7.958631 6.603588 6.450035 7.721884 16 S 7.546691 6.570123 5.230758 5.194811 6.522153 17 O 6.577313 5.575052 4.165612 4.156503 5.565070 18 H 4.910081 4.205668 2.755069 2.138599 3.456062 19 H 4.051702 2.710162 2.137518 3.484250 4.664618 6 7 8 9 10 6 C 0.000000 7 H 4.914465 0.000000 8 H 2.183007 5.564013 0.000000 9 H 3.441605 3.727733 2.493932 0.000000 10 C 4.217844 1.086411 4.575504 2.641448 0.000000 11 C 3.676664 2.675004 5.303866 4.654271 2.930408 12 H 2.129915 4.911124 4.304528 5.012178 4.654890 13 H 1.088440 5.997245 2.455800 4.304466 5.304046 14 H 4.053302 3.691543 5.941743 5.611856 4.008090 15 O 8.792475 4.861500 9.905118 8.295017 5.825886 16 S 7.526163 3.500051 8.541824 6.891094 4.433850 17 O 6.573321 2.307477 7.598592 5.935194 3.343439 18 H 4.599169 2.034185 5.992675 4.905014 2.669346 19 H 4.881920 1.806210 4.774887 2.448953 1.078164 11 12 13 14 15 11 C 0.000000 12 H 2.642214 0.000000 13 H 4.575892 2.494027 0.000000 14 H 1.077912 2.451348 4.776948 0.000000 15 O 5.466414 7.890414 9.744787 5.705277 0.000000 16 S 4.339205 6.811101 8.513127 4.767485 1.404336 17 O 3.314881 5.918999 7.593667 3.889416 2.628162 18 H 1.086042 3.728031 5.561902 1.807816 4.552172 19 H 4.008419 5.611887 5.940623 5.085990 6.287477 16 17 18 19 16 S 0.000000 17 O 1.406653 0.000000 18 H 3.404679 2.271162 0.000000 19 H 4.910925 3.929740 3.686827 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.913894 -0.615677 -0.460424 2 6 0 2.832824 -1.365509 -0.172785 3 6 0 1.544131 -0.766376 0.216397 4 6 0 1.473940 0.719266 0.267643 5 6 0 2.704986 1.462489 -0.053737 6 6 0 3.849078 0.839624 -0.395400 7 1 0 -0.477959 -1.158781 0.802555 8 1 0 4.864812 -1.060291 -0.747717 9 1 0 2.866578 -2.453760 -0.213859 10 6 0 0.492697 -1.549060 0.509644 11 6 0 0.347964 1.376659 0.590325 12 1 0 2.641476 2.548749 0.001000 13 1 0 4.757835 1.390400 -0.631002 14 1 0 0.276491 2.451119 0.638509 15 8 0 -4.930795 0.369291 -0.410467 16 16 0 -3.615613 -0.119179 -0.348406 17 8 0 -2.566632 -0.202435 0.585072 18 1 0 -0.581836 0.872462 0.836786 19 1 0 0.524744 -2.626378 0.481400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6809406 0.3144500 0.2906822 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 308.2726419669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006695 0.000362 0.001114 Ang= 0.78 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) = -0.155177010756E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9995 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 0.000086033 0.000004081 -0.000063566 2 6 -0.000313712 0.000187982 -0.000025151 3 6 0.000230245 0.000380648 -0.000265604 4 6 0.000153921 -0.000429274 0.000191983 5 6 -0.000411116 -0.000091572 0.000138300 6 6 0.000187457 -0.000028752 0.000022700 7 1 0.000003869 -0.000115467 0.000041602 8 1 0.000029607 -0.000011858 0.000055398 9 1 0.000030462 -0.000097680 0.000030277 10 6 -0.000161510 -0.000077077 -0.000095001 11 6 0.000106262 -0.000153916 0.000186538 12 1 0.000059413 0.000090578 -0.000078559 13 1 -0.000014078 -0.000007760 -0.000047749 14 1 -0.000063547 0.000064133 -0.000037938 15 8 0.000256376 -0.000171582 0.000045798 16 16 -0.000694319 0.000113047 -0.000201744 17 8 0.000719687 -0.000064956 0.000154204 18 1 -0.000182592 0.000394095 -0.000124505 19 1 -0.000022460 0.000015330 0.000073015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719687 RMS 0.000207430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000418003 RMS 0.000123053 Search for a local minimum. Step number 39 out of a maximum of 92 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 34 35 36 37 38 39 DE= -2.46D-05 DEPred=-1.38D-05 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.5181D+00 4.1757D-01 Trust test= 1.78D+00 RLast= 1.39D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 1 1 1 1 1 -1 1 1 1 1 0 1 -1 1 1 ITU= 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00043 0.00080 0.00302 0.00729 0.00836 Eigenvalues --- 0.01497 0.01649 0.01869 0.01962 0.02002 Eigenvalues --- 0.02126 0.02182 0.02330 0.02437 0.02934 Eigenvalues --- 0.03349 0.04647 0.05170 0.06569 0.10843 Eigenvalues --- 0.15735 0.15999 0.16002 0.16005 0.16014 Eigenvalues --- 0.16153 0.16434 0.19849 0.21999 0.22626 Eigenvalues --- 0.24554 0.25680 0.31722 0.34619 0.34751 Eigenvalues --- 0.34814 0.34896 0.35013 0.35405 0.35729 Eigenvalues --- 0.35892 0.35927 0.36483 0.36789 0.39990 Eigenvalues --- 0.52892 0.54915 0.57133 0.59164 0.92670 Eigenvalues --- 1.15899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-3.35976021D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84263 -0.88297 0.07100 -0.14345 0.11279 Iteration 1 RMS(Cart)= 0.05458644 RMS(Int)= 0.00137858 Iteration 2 RMS(Cart)= 0.00229724 RMS(Int)= 0.00002701 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00002697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54496 0.00012 -0.00016 0.00022 0.00004 2.54501 R2 2.75559 -0.00002 0.00007 -0.00008 -0.00004 2.75555 R3 2.05665 0.00004 0.00007 0.00004 0.00011 2.05676 R4 2.78448 -0.00015 -0.00015 -0.00001 -0.00015 2.78433 R5 2.05895 0.00009 -0.00034 0.00032 -0.00002 2.05892 R6 2.81226 -0.00033 0.00107 -0.00111 -0.00001 2.81225 R7 2.53822 0.00021 0.00007 -0.00004 0.00003 2.53825 R8 2.78447 -0.00020 0.00006 0.00010 0.00017 2.78464 R9 2.53823 0.00001 -0.00013 0.00025 0.00012 2.53835 R10 2.54492 0.00011 -0.00018 0.00025 0.00005 2.54498 R11 2.05884 0.00013 -0.00035 0.00040 0.00005 2.05889 R12 2.05685 0.00000 0.00011 0.00000 0.00011 2.05696 R13 2.05302 -0.00007 0.00011 -0.00015 -0.00004 2.05298 R14 2.03744 0.00003 -0.00020 0.00001 -0.00019 2.03725 R15 2.03696 0.00007 0.00025 0.00027 0.00052 2.03748 R16 2.05232 -0.00017 0.00033 -0.00015 0.00017 2.05250 R17 2.65381 -0.00030 0.00059 0.00000 0.00059 2.65440 R18 2.65819 0.00042 -0.00021 0.00040 0.00018 2.65837 R19 4.29187 -0.00022 -0.03291 0.00606 -0.02685 4.26502 A1 2.10652 -0.00006 0.00021 -0.00029 -0.00005 2.10648 A2 2.12975 0.00001 0.00011 0.00001 0.00011 2.12986 A3 2.04691 0.00005 -0.00032 0.00028 -0.00006 2.04685 A4 2.13186 0.00005 -0.00032 0.00033 0.00008 2.13194 A5 2.12139 -0.00008 0.00075 -0.00065 0.00006 2.12145 A6 2.02994 0.00003 -0.00043 0.00032 -0.00014 2.02980 A7 2.04459 -0.00001 -0.00002 0.00005 0.00014 2.04473 A8 2.10059 -0.00017 0.00075 -0.00085 -0.00016 2.10043 A9 2.13801 0.00018 -0.00073 0.00081 0.00002 2.13803 A10 2.04499 0.00010 -0.00022 -0.00011 -0.00021 2.04478 A11 2.13697 -0.00007 0.00007 0.00089 0.00090 2.13788 A12 2.10122 -0.00003 0.00014 -0.00078 -0.00069 2.10053 A13 2.13154 0.00004 -0.00030 0.00040 0.00017 2.13170 A14 2.03001 0.00003 -0.00042 0.00030 -0.00016 2.02986 A15 2.12164 -0.00007 0.00072 -0.00070 -0.00001 2.12162 A16 2.10675 -0.00011 0.00026 -0.00036 -0.00007 2.10668 A17 2.04683 0.00007 -0.00034 0.00031 -0.00005 2.04678 A18 2.12960 0.00004 0.00008 0.00005 0.00012 2.12972 A19 2.15188 0.00011 -0.00097 0.00054 -0.00043 2.15144 A20 2.15708 -0.00002 -0.00013 0.00001 -0.00012 2.15696 A21 1.97423 -0.00009 0.00110 -0.00055 0.00055 1.97477 A22 2.15819 0.00022 -0.00099 0.00030 -0.00069 2.15749 A23 2.14718 -0.00030 0.00180 0.00082 0.00261 2.14979 A24 1.97779 0.00007 -0.00081 -0.00111 -0.00192 1.97588 A25 2.41629 0.00023 -0.00236 -0.00017 -0.00253 2.41377 A26 2.34233 0.00041 0.00935 0.00888 0.01823 2.36057 A27 2.80160 -0.00014 -0.03043 -0.00830 -0.03873 2.76288 D1 0.00096 -0.00001 0.00056 -0.00012 0.00044 0.00140 D2 -3.13817 -0.00003 0.00077 -0.00032 0.00044 -3.13773 D3 -3.14155 -0.00001 0.00059 -0.00012 0.00048 -3.14108 D4 0.00251 -0.00003 0.00080 -0.00032 0.00048 0.00298 D5 -0.00651 0.00002 0.00072 0.00075 0.00148 -0.00504 D6 3.13293 0.00003 0.00033 0.00099 0.00132 3.13425 D7 3.13595 0.00002 0.00070 0.00075 0.00144 3.13740 D8 -0.00778 0.00003 0.00030 0.00098 0.00128 -0.00650 D9 0.01089 -0.00002 -0.00270 -0.00118 -0.00388 0.00701 D10 -3.12904 -0.00004 -0.00268 -0.00147 -0.00415 -3.13318 D11 -3.13304 -0.00001 -0.00289 -0.00099 -0.00388 -3.13693 D12 0.01021 -0.00002 -0.00287 -0.00128 -0.00415 0.00606 D13 -0.01698 0.00005 0.00350 0.00185 0.00535 -0.01163 D14 3.12455 0.00003 0.00354 0.00203 0.00557 3.13013 D15 3.12291 0.00006 0.00348 0.00214 0.00562 3.12853 D16 -0.01874 0.00005 0.00352 0.00232 0.00585 -0.01290 D17 3.14060 0.00003 -0.00106 0.00017 -0.00089 3.13971 D18 0.00184 0.00006 -0.00075 0.00138 0.00063 0.00247 D19 0.00076 0.00001 -0.00104 -0.00013 -0.00117 -0.00041 D20 -3.13799 0.00005 -0.00073 0.00108 0.00035 -3.13765 D21 0.01241 -0.00004 -0.00244 -0.00133 -0.00376 0.00865 D22 -3.12784 -0.00003 -0.00230 -0.00115 -0.00345 -3.13129 D23 -3.12911 -0.00002 -0.00248 -0.00151 -0.00398 -3.13310 D24 0.01381 -0.00001 -0.00234 -0.00133 -0.00367 0.01014 D25 3.13574 0.00009 -0.00001 0.00064 0.00063 3.13637 D26 0.00271 0.00006 -0.00022 -0.00025 -0.00047 0.00225 D27 -0.00592 0.00007 0.00004 0.00083 0.00087 -0.00506 D28 -3.13895 0.00005 -0.00017 -0.00006 -0.00023 -3.13918 D29 -0.00061 0.00000 0.00029 0.00002 0.00031 -0.00030 D30 -3.13996 -0.00001 0.00070 -0.00022 0.00048 -3.13948 D31 3.13957 -0.00001 0.00014 -0.00016 -0.00001 3.13956 D32 0.00023 -0.00001 0.00055 -0.00040 0.00015 0.00038 D33 -1.42917 0.00017 0.00291 0.01642 0.01933 -1.40984 D34 1.72018 0.00015 0.00272 0.01561 0.01833 1.73852 D35 -1.86297 0.00003 -0.00465 -0.00335 -0.00800 -1.87096 D36 -0.60250 0.00000 0.10609 -0.00320 0.10289 -0.49962 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.252677 0.001800 NO RMS Displacement 0.055514 0.001200 NO Predicted change in Energy=-1.224474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.264373 -1.068730 0.581176 2 6 0 2.040937 -1.364351 1.060315 3 6 0 0.884258 -0.473886 0.860112 4 6 0 1.116422 0.778452 0.090424 5 6 0 2.486353 1.027182 -0.392098 6 6 0 3.494187 0.163556 -0.163761 7 1 0 -1.201461 -0.178602 1.244710 8 1 0 4.117387 -1.728179 0.729800 9 1 0 1.854317 -2.279273 1.621723 10 6 0 -0.318092 -0.799955 1.362277 11 6 0 0.135890 1.659906 -0.166246 12 1 0 2.642758 1.952685 -0.945298 13 1 0 4.505897 0.350082 -0.519402 14 1 0 0.284638 2.574429 -0.717615 15 8 0 -5.086361 0.774891 -1.431714 16 16 0 -3.914800 0.313090 -0.809442 17 8 0 -3.007119 0.746397 0.174075 18 1 0 -0.888292 1.523814 0.168742 19 1 0 -0.505089 -1.700236 1.925081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346759 0.000000 3 C 2.469127 1.473403 0.000000 4 C 2.875171 2.527255 1.488176 0.000000 5 C 2.438324 2.833254 2.527438 1.473569 0.000000 6 C 1.458175 2.438196 2.875131 2.469104 1.346743 7 H 4.601769 3.457333 2.141340 2.760600 4.211061 8 H 1.088391 2.133835 3.470353 3.962043 3.392777 9 H 2.129885 1.089535 2.186432 3.498434 3.922701 10 C 3.676468 2.444329 1.343182 2.483306 3.779044 11 C 4.217997 3.778860 2.483250 1.343236 2.444591 12 H 3.441726 3.922678 3.498582 2.186606 1.089518 13 H 2.183044 3.392759 3.962102 3.470437 2.133830 14 H 4.882447 4.664720 3.484392 2.137832 2.710624 15 O 8.785523 7.847607 6.516149 6.386817 7.647905 16 S 7.442027 6.463792 5.141761 5.132204 6.454368 17 O 6.541562 5.542883 4.135523 4.124514 5.529704 18 H 4.912842 4.209131 2.758755 2.140228 3.456793 19 H 4.051385 2.709776 2.137377 3.484129 4.664424 6 7 8 9 10 6 C 0.000000 7 H 4.914263 0.000000 8 H 2.183000 5.563853 0.000000 9 H 3.441590 3.727296 2.494136 0.000000 10 C 4.217893 1.086390 4.575489 2.641033 0.000000 11 C 3.676578 2.675709 5.304180 4.654777 2.931449 12 H 2.129956 4.910860 4.304561 5.012056 4.654951 13 H 1.088499 5.997128 2.455731 4.304509 5.304166 14 H 4.052193 3.693019 5.941162 5.612024 4.009451 15 O 8.695242 4.812986 9.779901 8.174619 5.746556 16 S 7.438572 3.438533 8.429239 6.775958 4.346440 17 O 6.536116 2.293967 7.562469 5.906261 3.321731 18 H 4.600759 2.038137 5.995587 4.908821 2.673865 19 H 4.881720 1.806435 4.774595 2.448286 1.078064 11 12 13 14 15 11 C 0.000000 12 H 2.641407 0.000000 13 H 4.575732 2.494196 0.000000 14 H 1.078187 2.449313 4.775567 0.000000 15 O 5.445784 7.833459 9.644905 5.709282 0.000000 16 S 4.316909 6.760791 8.425772 4.770468 1.404648 17 O 3.290717 5.884661 7.555355 3.869428 2.627283 18 H 1.086134 3.727376 5.563135 1.806982 4.554791 19 H 4.009370 5.611760 5.940478 5.087265 6.195351 16 17 18 19 16 S 0.000000 17 O 1.406750 0.000000 18 H 3.403299 2.256952 0.000000 19 H 4.812195 3.913079 3.691350 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.864833 -0.641737 -0.496926 2 6 0 2.783201 -1.376819 -0.175229 3 6 0 1.511646 -0.759983 0.241397 4 6 0 1.460537 0.726635 0.286354 5 6 0 2.690543 1.453150 -0.075123 6 6 0 3.817966 0.814669 -0.442517 7 1 0 -0.500042 -1.124503 0.878241 8 1 0 4.803057 -1.099427 -0.804902 9 1 0 2.803744 -2.465681 -0.207563 10 6 0 0.458139 -1.528392 0.563591 11 6 0 0.352954 1.400218 0.638248 12 1 0 2.640549 2.540494 -0.027869 13 1 0 4.726121 1.353158 -0.707306 14 1 0 0.297081 2.476089 0.681459 15 8 0 -4.864536 0.349824 -0.515456 16 16 0 -3.558621 -0.138669 -0.345171 17 8 0 -2.556890 -0.136534 0.642492 18 1 0 -0.576879 0.911854 0.915012 19 1 0 0.476805 -2.606049 0.540605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6071076 0.3211358 0.2974702 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 308.8704866428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008721 0.000410 0.001330 Ang= 1.01 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) = -0.155328590057E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9995 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 0.000059093 -0.000008540 -0.000055119 2 6 -0.000233389 0.000148178 -0.000031753 3 6 0.000140326 0.000473432 -0.000272465 4 6 0.000076519 -0.000370689 0.000156382 5 6 -0.000398137 -0.000116105 0.000166445 6 6 0.000180704 0.000002542 -0.000000649 7 1 0.000069133 -0.000152350 0.000050273 8 1 0.000008188 -0.000001933 0.000065960 9 1 0.000045419 -0.000112528 0.000021010 10 6 -0.000139111 -0.000009701 -0.000055548 11 6 0.000254087 -0.000121771 0.000084891 12 1 0.000073105 0.000090858 -0.000075483 13 1 -0.000051424 -0.000004060 -0.000046121 14 1 -0.000057846 0.000036415 0.000003759 15 8 0.000394370 -0.000245548 0.000118129 16 16 -0.000952408 0.000201569 -0.000411539 17 8 0.000666086 -0.000086133 0.000260199 18 1 -0.000100423 0.000277480 -0.000059578 19 1 -0.000034291 -0.000001114 0.000081207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952408 RMS 0.000227659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000578747 RMS 0.000126798 Search for a local minimum. Step number 40 out of a maximum of 92 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 36 37 38 39 40 DE= -1.52D-05 DEPred=-1.22D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.5181D+00 3.5739D-01 Trust test= 1.24D+00 RLast= 1.19D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 -1 1 1 1 1 0 1 -1 1 ITU= 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00044 0.00101 0.00312 0.00557 0.00782 Eigenvalues --- 0.01490 0.01652 0.01855 0.01954 0.02003 Eigenvalues --- 0.02132 0.02160 0.02305 0.02437 0.02802 Eigenvalues --- 0.03340 0.04638 0.05166 0.06511 0.10811 Eigenvalues --- 0.15734 0.15999 0.16002 0.16005 0.16015 Eigenvalues --- 0.16196 0.16418 0.19649 0.21999 0.22622 Eigenvalues --- 0.24549 0.25595 0.31833 0.34644 0.34762 Eigenvalues --- 0.34822 0.34907 0.35013 0.35431 0.35735 Eigenvalues --- 0.35893 0.36065 0.36469 0.36577 0.39743 Eigenvalues --- 0.52891 0.54878 0.57012 0.59230 0.92725 Eigenvalues --- 1.16895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-2.31579582D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97956 -2.22400 1.42087 -0.02351 -0.15292 Iteration 1 RMS(Cart)= 0.03597775 RMS(Int)= 0.00069658 Iteration 2 RMS(Cart)= 0.00172148 RMS(Int)= 0.00002518 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00002513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 0.00007 0.00026 -0.00015 0.00012 2.54513 R2 2.75555 -0.00003 -0.00012 0.00006 -0.00003 2.75552 R3 2.05676 0.00002 0.00000 -0.00006 -0.00007 2.05669 R4 2.78433 -0.00007 0.00012 -0.00022 -0.00011 2.78422 R5 2.05892 0.00010 0.00043 -0.00011 0.00032 2.05924 R6 2.81225 -0.00034 -0.00138 0.00042 -0.00099 2.81125 R7 2.53825 0.00016 -0.00007 0.00039 0.00032 2.53856 R8 2.78464 -0.00021 0.00016 -0.00052 -0.00037 2.78427 R9 2.53835 -0.00011 0.00039 -0.00039 0.00000 2.53835 R10 2.54498 0.00005 0.00032 -0.00025 0.00009 2.54506 R11 2.05889 0.00013 0.00052 -0.00015 0.00037 2.05926 R12 2.05696 -0.00003 -0.00006 -0.00008 -0.00014 2.05682 R13 2.05298 -0.00015 -0.00020 0.00007 -0.00013 2.05285 R14 2.03725 0.00005 0.00002 0.00010 0.00011 2.03736 R15 2.03748 0.00002 0.00005 -0.00010 -0.00005 2.03743 R16 2.05250 -0.00005 -0.00001 0.00006 0.00006 2.05255 R17 2.65440 -0.00046 -0.00040 -0.00006 -0.00047 2.65393 R18 2.65837 0.00058 0.00034 0.00001 0.00034 2.65872 R19 4.26502 -0.00006 -0.02727 0.00283 -0.02444 4.24058 A1 2.10648 -0.00006 -0.00032 0.00006 -0.00028 2.10620 A2 2.12986 0.00000 -0.00007 -0.00007 -0.00013 2.12973 A3 2.04685 0.00006 0.00039 0.00001 0.00041 2.04725 A4 2.13194 0.00004 0.00045 -0.00012 0.00027 2.13220 A5 2.12145 -0.00009 -0.00098 0.00021 -0.00073 2.12072 A6 2.02980 0.00005 0.00052 -0.00009 0.00046 2.03026 A7 2.04473 -0.00003 0.00006 -0.00005 -0.00010 2.04463 A8 2.10043 -0.00020 -0.00102 -0.00011 -0.00107 2.09935 A9 2.13803 0.00022 0.00096 0.00016 0.00117 2.13920 A10 2.04478 0.00009 0.00001 0.00008 -0.00002 2.04477 A11 2.13788 0.00002 0.00054 0.00042 0.00102 2.13889 A12 2.10053 -0.00010 -0.00055 -0.00051 -0.00100 2.09953 A13 2.13170 0.00006 0.00050 -0.00007 0.00037 2.13207 A14 2.02986 0.00003 0.00047 -0.00015 0.00035 2.03021 A15 2.12162 -0.00009 -0.00097 0.00022 -0.00072 2.12091 A16 2.10668 -0.00011 -0.00042 0.00008 -0.00037 2.10632 A17 2.04678 0.00009 0.00043 0.00003 0.00047 2.04725 A18 2.12972 0.00002 0.00000 -0.00011 -0.00010 2.12962 A19 2.15144 0.00010 0.00063 -0.00008 0.00056 2.15200 A20 2.15696 -0.00001 0.00010 0.00013 0.00022 2.15718 A21 1.97477 -0.00009 -0.00073 -0.00005 -0.00078 1.97399 A22 2.15749 0.00015 0.00092 -0.00050 0.00043 2.15792 A23 2.14979 -0.00017 -0.00071 0.00092 0.00021 2.15000 A24 1.97588 0.00002 -0.00021 -0.00042 -0.00063 1.97525 A25 2.41377 0.00033 0.00160 0.00005 0.00164 2.41541 A26 2.36057 0.00034 0.00871 0.01046 0.01916 2.37973 A27 2.76288 -0.00013 0.03029 0.00377 0.03406 2.79694 D1 0.00140 -0.00001 -0.00086 0.00005 -0.00081 0.00059 D2 -3.13773 -0.00002 -0.00060 0.00017 -0.00044 -3.13816 D3 -3.14108 -0.00002 -0.00077 -0.00022 -0.00099 3.14112 D4 0.00298 -0.00003 -0.00051 -0.00010 -0.00061 0.00237 D5 -0.00504 0.00002 -0.00209 -0.00042 -0.00251 -0.00755 D6 3.13425 0.00003 -0.00171 -0.00035 -0.00207 3.13218 D7 3.13740 0.00002 -0.00218 -0.00016 -0.00234 3.13506 D8 -0.00650 0.00004 -0.00180 -0.00010 -0.00190 -0.00840 D9 0.00701 0.00000 0.00605 0.00082 0.00687 0.01388 D10 -3.13318 -0.00001 0.00643 0.00124 0.00766 -3.12552 D11 -3.13693 0.00000 0.00581 0.00071 0.00651 -3.13041 D12 0.00606 0.00000 0.00618 0.00113 0.00731 0.01337 D13 -0.01163 0.00002 -0.00819 -0.00130 -0.00948 -0.02111 D14 3.13013 0.00002 -0.00878 -0.00155 -0.01033 3.11980 D15 3.12853 0.00002 -0.00857 -0.00173 -0.01030 3.11823 D16 -0.01290 0.00002 -0.00916 -0.00198 -0.01114 -0.02404 D17 3.13971 0.00001 -0.00060 -0.00004 -0.00064 3.13907 D18 0.00247 0.00005 0.00072 -0.00111 -0.00038 0.00209 D19 -0.00041 0.00001 -0.00021 0.00040 0.00019 -0.00021 D20 -3.13765 0.00005 0.00112 -0.00067 0.00045 -3.13719 D21 0.00865 -0.00001 0.00575 0.00100 0.00675 0.01540 D22 -3.13129 -0.00001 0.00530 0.00069 0.00599 -3.12531 D23 -3.13310 -0.00001 0.00632 0.00125 0.00757 -3.12552 D24 0.01014 -0.00001 0.00587 0.00094 0.00681 0.01695 D25 3.13637 0.00001 0.00009 0.00032 0.00041 3.13678 D26 0.00225 -0.00001 -0.00069 0.00001 -0.00067 0.00157 D27 -0.00506 0.00001 -0.00052 0.00006 -0.00046 -0.00552 D28 -3.13918 -0.00001 -0.00130 -0.00025 -0.00154 -3.14072 D29 -0.00030 0.00000 -0.00053 -0.00014 -0.00068 -0.00098 D30 -3.13948 -0.00002 -0.00093 -0.00021 -0.00115 -3.14062 D31 3.13956 0.00000 -0.00006 0.00018 0.00012 3.13968 D32 0.00038 -0.00001 -0.00046 0.00011 -0.00035 0.00004 D33 -1.40984 0.00007 0.00738 0.01307 0.02044 -1.38940 D34 1.73852 0.00004 0.00667 0.01279 0.01946 1.75798 D35 -1.87096 0.00004 0.01355 0.00093 0.01448 -1.85649 D36 -0.49962 -0.00009 -0.05484 -0.02499 -0.07983 -0.57944 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.151065 0.001800 NO RMS Displacement 0.037460 0.001200 NO Predicted change in Energy=-6.194403D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.276019 -1.060271 0.600522 2 6 0 2.048114 -1.364118 1.062971 3 6 0 0.888682 -0.480460 0.849406 4 6 0 1.121221 0.769961 0.077734 5 6 0 2.496398 1.030114 -0.382733 6 6 0 3.507642 0.174406 -0.139851 7 1 0 -1.202049 -0.196532 1.217256 8 1 0 4.131009 -1.714549 0.759987 9 1 0 1.860406 -2.281397 1.620480 10 6 0 -0.315775 -0.811920 1.343375 11 6 0 0.137106 1.640536 -0.201381 12 1 0 2.654446 1.957321 -0.932992 13 1 0 4.522897 0.369312 -0.480337 14 1 0 0.286549 2.553479 -0.755125 15 8 0 -5.151049 0.830940 -1.351774 16 16 0 -3.960118 0.337608 -0.794419 17 8 0 -3.001328 0.731993 0.156707 18 1 0 -0.891845 1.496170 0.115119 19 1 0 -0.502120 -1.711321 1.907914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346823 0.000000 3 C 2.469313 1.473345 0.000000 4 C 2.875102 2.526680 1.487650 0.000000 5 C 2.438096 2.832554 2.526807 1.473371 0.000000 6 C 1.458159 2.438043 2.875140 2.469217 1.346790 7 H 4.602120 3.456967 2.141748 2.762282 4.212260 8 H 1.088355 2.133789 3.470398 3.961955 3.392778 9 H 2.129653 1.089702 2.186819 3.498177 3.922174 10 C 3.676207 2.443669 1.343349 2.483777 3.779002 11 C 4.217841 3.778688 2.483474 1.343238 2.443719 12 H 3.441494 3.922175 3.498234 2.186817 1.089714 13 H 2.183270 3.392805 3.962052 3.470356 2.133750 14 H 4.881998 4.664349 3.484519 2.138053 2.709751 15 O 8.854582 7.904254 6.560740 6.433396 7.711171 16 S 7.500773 6.514953 5.184810 5.173739 6.506584 17 O 6.543262 5.541829 4.133044 4.123480 5.532166 18 H 4.913461 4.209873 2.759804 2.140377 3.456191 19 H 4.050614 2.708906 2.137706 3.484473 4.664079 6 7 8 9 10 6 C 0.000000 7 H 4.915335 0.000000 8 H 2.183219 5.563720 0.000000 9 H 3.441382 3.726646 2.493472 0.000000 10 C 4.217975 1.086320 4.574819 2.640438 0.000000 11 C 3.676117 2.679680 5.303969 4.655158 2.933583 12 H 2.129743 4.912759 4.304538 5.011730 4.655400 13 H 1.088422 5.998084 2.456513 4.304479 5.304148 14 H 4.051419 3.697130 5.940666 5.612179 4.011534 15 O 8.767709 4.821847 9.853713 8.226873 5.774313 16 S 7.498168 3.455297 8.490810 6.824179 4.378677 17 O 6.539537 2.285679 7.564374 5.904203 3.317235 18 H 4.600821 2.043568 5.996135 4.910296 2.677265 19 H 4.881341 1.805961 4.773220 2.447271 1.078124 11 12 13 14 15 11 C 0.000000 12 H 2.640569 0.000000 13 H 4.574822 2.493548 0.000000 14 H 1.078161 2.448260 4.774175 0.000000 15 O 5.472060 7.897459 9.724081 5.735033 0.000000 16 S 4.340110 6.811396 8.488887 4.790178 1.404400 17 O 3.286860 5.888688 7.559850 3.867736 2.628042 18 H 1.086165 3.726577 5.562716 1.806610 4.553584 19 H 4.011568 5.611914 5.939997 5.089430 6.221029 16 17 18 19 16 S 0.000000 17 O 1.406931 0.000000 18 H 3.403501 2.244018 0.000000 19 H 4.843394 3.909291 3.695132 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.889319 -0.644921 -0.466471 2 6 0 2.799981 -1.377547 -0.165581 3 6 0 1.522565 -0.758223 0.228614 4 6 0 1.471774 0.728089 0.266012 5 6 0 2.710918 1.451917 -0.067779 6 6 0 3.844674 0.811528 -0.411789 7 1 0 -0.498370 -1.121822 0.837469 8 1 0 4.831959 -1.104862 -0.756988 9 1 0 2.819073 -2.466572 -0.198923 10 6 0 0.464705 -1.525932 0.538682 11 6 0 0.356830 1.405280 0.586326 12 1 0 2.662773 2.539554 -0.020842 13 1 0 4.759068 1.348536 -0.657085 14 1 0 0.301422 2.481389 0.623065 15 8 0 -4.910283 0.340084 -0.446302 16 16 0 -3.593096 -0.135631 -0.341165 17 8 0 -2.546474 -0.135535 0.599069 18 1 0 -0.581044 0.920071 0.840724 19 1 0 0.484111 -2.603736 0.520989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6697310 0.3173887 0.2935005 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 308.6316173947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000868 -0.000337 0.000002 Ang= 0.11 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) = -0.155434878296E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9995 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 0.000013633 0.000009862 -0.000038415 2 6 -0.000054567 0.000010746 0.000000583 3 6 -0.000121005 0.000134221 -0.000022645 4 6 0.000005414 -0.000101107 0.000028551 5 6 -0.000108227 -0.000028433 0.000040975 6 6 0.000113139 -0.000012497 0.000009989 7 1 0.000087665 -0.000077319 -0.000007591 8 1 0.000017057 0.000010161 0.000039321 9 1 0.000008284 -0.000025806 -0.000003588 10 6 -0.000032822 0.000092847 -0.000096361 11 6 0.000091454 -0.000162919 0.000080326 12 1 0.000018129 0.000027615 -0.000029899 13 1 -0.000023390 -0.000019629 -0.000025013 14 1 -0.000002637 0.000026659 0.000018435 15 8 0.000287592 -0.000182888 0.000062360 16 16 -0.000629542 0.000190338 -0.000143056 17 8 0.000365204 -0.000134585 0.000043218 18 1 -0.000051661 0.000237656 0.000009577 19 1 0.000016282 0.000005076 0.000033233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629542 RMS 0.000128742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332870 RMS 0.000079513 Search for a local minimum. Step number 41 out of a maximum of 92 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 36 37 38 39 40 41 DE= -1.06D-05 DEPred=-6.19D-07 R= 1.72D+01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.5181D+00 3.0532D-01 Trust test= 1.72D+01 RLast= 1.02D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 -1 1 1 1 1 0 1 -1 ITU= 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00056 0.00081 0.00165 0.00494 0.00771 Eigenvalues --- 0.01487 0.01649 0.01827 0.01947 0.02002 Eigenvalues --- 0.02124 0.02141 0.02278 0.02433 0.02684 Eigenvalues --- 0.03341 0.04635 0.05163 0.06441 0.09173 Eigenvalues --- 0.15727 0.15999 0.16002 0.16004 0.16016 Eigenvalues --- 0.16160 0.16328 0.19470 0.21969 0.22588 Eigenvalues --- 0.24504 0.25149 0.31987 0.34430 0.34741 Eigenvalues --- 0.34840 0.34865 0.35007 0.35093 0.35635 Eigenvalues --- 0.35790 0.35900 0.36414 0.36522 0.38524 Eigenvalues --- 0.52891 0.54853 0.57065 0.59705 0.92183 Eigenvalues --- 1.10605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-2.26118755D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.20537 0.68851 -3.71857 2.48419 -0.65950 Iteration 1 RMS(Cart)= 0.03393731 RMS(Int)= 0.00080519 Iteration 2 RMS(Cart)= 0.00185046 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54513 0.00005 0.00042 -0.00026 0.00017 2.54529 R2 2.75552 0.00000 -0.00015 0.00012 -0.00003 2.75549 R3 2.05669 0.00001 -0.00006 -0.00007 -0.00014 2.05656 R4 2.78422 0.00001 0.00037 -0.00025 0.00012 2.78433 R5 2.05924 0.00002 0.00087 -0.00044 0.00043 2.05967 R6 2.81125 -0.00017 -0.00286 0.00110 -0.00176 2.80949 R7 2.53856 -0.00009 0.00001 0.00000 0.00000 2.53857 R8 2.78427 -0.00002 0.00044 -0.00049 -0.00005 2.78422 R9 2.53835 -0.00008 0.00056 -0.00075 -0.00019 2.53816 R10 2.54506 0.00006 0.00049 -0.00033 0.00016 2.54522 R11 2.05926 0.00004 0.00104 -0.00050 0.00055 2.05981 R12 2.05682 -0.00002 -0.00018 -0.00008 -0.00027 2.05655 R13 2.05285 -0.00011 -0.00043 0.00003 -0.00040 2.05244 R14 2.03736 0.00001 0.00012 0.00006 0.00018 2.03754 R15 2.03743 0.00001 0.00049 -0.00020 0.00029 2.03772 R16 2.05255 0.00000 -0.00036 0.00001 -0.00034 2.05221 R17 2.65393 -0.00033 -0.00028 -0.00063 -0.00091 2.65302 R18 2.65872 0.00029 0.00108 -0.00058 0.00050 2.65921 R19 4.24058 0.00002 0.01434 0.00894 0.02328 4.26386 A1 2.10620 0.00000 -0.00071 0.00031 -0.00040 2.10580 A2 2.12973 0.00000 -0.00016 0.00000 -0.00016 2.12957 A3 2.04725 0.00001 0.00086 -0.00031 0.00056 2.04781 A4 2.13220 0.00000 0.00080 -0.00034 0.00044 2.13265 A5 2.12072 -0.00002 -0.00196 0.00090 -0.00106 2.11966 A6 2.03026 0.00001 0.00117 -0.00055 0.00062 2.03088 A7 2.04463 0.00000 0.00009 -0.00002 0.00006 2.04469 A8 2.09935 0.00001 -0.00226 0.00071 -0.00154 2.09781 A9 2.13920 -0.00001 0.00217 -0.00069 0.00148 2.14068 A10 2.04477 0.00005 -0.00030 0.00024 -0.00008 2.04469 A11 2.13889 -0.00015 0.00249 -0.00057 0.00192 2.14082 A12 2.09953 0.00010 -0.00218 0.00033 -0.00185 2.09768 A13 2.13207 0.00000 0.00103 -0.00037 0.00065 2.13272 A14 2.03021 0.00001 0.00103 -0.00050 0.00054 2.03074 A15 2.12091 -0.00002 -0.00206 0.00087 -0.00119 2.11972 A16 2.10632 -0.00005 -0.00084 0.00030 -0.00055 2.10577 A17 2.04725 0.00002 0.00094 -0.00029 0.00065 2.04790 A18 2.12962 0.00002 -0.00009 -0.00001 -0.00010 2.12952 A19 2.15200 0.00001 0.00134 -0.00055 0.00079 2.15279 A20 2.15718 -0.00002 0.00034 -0.00003 0.00031 2.15749 A21 1.97399 0.00001 -0.00169 0.00059 -0.00109 1.97290 A22 2.15792 0.00008 0.00069 -0.00088 -0.00019 2.15773 A23 2.15000 -0.00014 0.00232 0.00061 0.00293 2.15293 A24 1.97525 0.00006 -0.00299 0.00027 -0.00273 1.97252 A25 2.41541 0.00025 0.00039 0.00267 0.00306 2.41847 A26 2.37973 0.00031 0.03341 0.00729 0.04070 2.42043 A27 2.79694 -0.00012 -0.00281 -0.00574 -0.00855 2.78839 D1 0.00059 -0.00001 -0.00057 0.00025 -0.00032 0.00027 D2 -3.13816 -0.00001 -0.00102 -0.00009 -0.00111 -3.13928 D3 3.14112 -0.00001 -0.00051 -0.00011 -0.00062 3.14050 D4 0.00237 -0.00002 -0.00096 -0.00046 -0.00142 0.00095 D5 -0.00755 0.00002 0.00170 0.00223 0.00393 -0.00361 D6 3.13218 0.00002 0.00230 0.00227 0.00457 3.13675 D7 3.13506 0.00002 0.00165 0.00258 0.00423 3.13928 D8 -0.00840 0.00002 0.00225 0.00262 0.00486 -0.00354 D9 0.01388 -0.00001 -0.00200 -0.00472 -0.00673 0.00715 D10 -3.12552 -0.00001 -0.00257 -0.00452 -0.00709 -3.13261 D11 -3.13041 0.00000 -0.00158 -0.00439 -0.00597 -3.13639 D12 0.01337 -0.00001 -0.00214 -0.00419 -0.00633 0.00704 D13 -0.02111 0.00002 0.00342 0.00663 0.01005 -0.01106 D14 3.11980 0.00002 0.00352 0.00745 0.01097 3.13077 D15 3.11823 0.00002 0.00400 0.00642 0.01042 3.12865 D16 -0.02404 0.00003 0.00409 0.00724 0.01133 -0.01271 D17 3.13907 0.00002 0.00046 0.00116 0.00163 3.14069 D18 0.00209 0.00003 0.00272 -0.00096 0.00176 0.00384 D19 -0.00021 0.00002 -0.00013 0.00138 0.00125 0.00104 D20 -3.13719 0.00003 0.00212 -0.00074 0.00138 -3.13581 D21 0.01540 -0.00001 -0.00248 -0.00455 -0.00703 0.00837 D22 -3.12531 -0.00001 -0.00225 -0.00461 -0.00686 -3.13217 D23 -3.12552 -0.00002 -0.00258 -0.00535 -0.00793 -3.13345 D24 0.01695 -0.00002 -0.00235 -0.00541 -0.00776 0.00919 D25 3.13678 0.00000 0.00135 -0.00160 -0.00025 3.13653 D26 0.00157 0.00000 -0.00075 -0.00067 -0.00143 0.00014 D27 -0.00552 0.00000 0.00145 -0.00076 0.00070 -0.00482 D28 -3.14072 0.00001 -0.00065 0.00017 -0.00048 -3.14121 D29 -0.00098 0.00000 -0.00008 0.00008 0.00000 -0.00098 D30 -3.14062 -0.00001 -0.00071 0.00004 -0.00067 -3.14129 D31 3.13968 0.00000 -0.00032 0.00014 -0.00018 3.13950 D32 0.00004 -0.00001 -0.00094 0.00010 -0.00085 -0.00081 D33 -1.38940 0.00005 0.05864 0.01694 0.07557 -1.31383 D34 1.75798 0.00005 0.05672 0.01778 0.07450 1.83248 D35 -1.85649 0.00004 -0.00274 -0.00328 -0.00601 -1.86250 D36 -0.57944 -0.00005 -0.08085 -0.04003 -0.12088 -0.70033 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.181590 0.001800 NO RMS Displacement 0.034815 0.001200 NO Predicted change in Energy=-1.672477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.278018 -1.058262 0.617994 2 6 0 2.044336 -1.360207 1.066357 3 6 0 0.887403 -0.477507 0.835543 4 6 0 1.130661 0.773750 0.070354 5 6 0 2.510373 1.029873 -0.378582 6 6 0 3.518422 0.173587 -0.124255 7 1 0 -1.210142 -0.201149 1.170461 8 1 0 4.130772 -1.711900 0.790985 9 1 0 1.850466 -2.276238 1.624250 10 6 0 -0.323785 -0.813174 1.309828 11 6 0 0.154141 1.651085 -0.213737 12 1 0 2.675720 1.955181 -0.930465 13 1 0 4.536560 0.365903 -0.457068 14 1 0 0.313735 2.565003 -0.763326 15 8 0 -5.218784 0.815537 -1.255680 16 16 0 -3.989626 0.330244 -0.781712 17 8 0 -2.986433 0.708990 0.129525 18 1 0 -0.878981 1.514141 0.091655 19 1 0 -0.516651 -1.713586 1.870733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346912 0.000000 3 C 2.469746 1.473407 0.000000 4 C 2.875295 2.525984 1.486720 0.000000 5 C 2.437776 2.831522 2.525931 1.473345 0.000000 6 C 1.458143 2.437829 2.875309 2.469711 1.346875 7 H 4.602547 3.456281 2.142017 2.764059 4.213927 8 H 1.088282 2.133714 3.470613 3.962125 3.392772 9 H 2.129300 1.089929 2.187460 3.497877 3.921375 10 C 3.675824 2.442646 1.343352 2.483956 3.778889 11 C 4.217931 3.778803 2.483861 1.343136 2.442315 12 H 3.441123 3.921445 3.497832 2.187378 1.090004 13 H 2.183560 3.392854 3.962138 3.470542 2.133647 14 H 4.880888 4.663688 3.484587 2.137984 2.707373 15 O 8.900417 7.929604 6.582605 6.486568 7.781716 16 S 7.530324 6.533121 5.201287 5.209612 6.549960 17 O 6.527260 5.519770 4.112523 4.118029 5.529558 18 H 4.916801 4.213988 2.764081 2.141797 3.455916 19 H 4.049483 2.707499 2.137961 3.484515 4.663567 6 7 8 9 10 6 C 0.000000 7 H 4.916913 0.000000 8 H 2.183506 5.563428 0.000000 9 H 3.441074 3.725486 2.492509 0.000000 10 C 4.218157 1.086106 4.573837 2.639467 0.000000 11 C 3.675513 2.684780 5.304029 4.656134 2.936365 12 H 2.129365 4.915645 4.304422 5.011239 4.656149 13 H 1.088281 5.999582 2.457553 4.304404 5.304253 14 H 4.049358 3.703151 5.939491 5.612458 4.014533 15 O 8.833515 4.794687 9.899039 8.235737 5.761558 16 S 7.538407 3.437861 8.519659 6.832941 4.372681 17 O 6.531784 2.251025 7.546711 5.877192 3.286304 18 H 4.602266 2.053219 5.999502 4.915862 2.684880 19 H 4.880903 1.805208 4.771205 2.445522 1.078218 11 12 13 14 15 11 C 0.000000 12 H 2.639040 0.000000 13 H 4.573455 2.492515 0.000000 14 H 1.078315 2.445157 4.770963 0.000000 15 O 5.536435 7.982965 9.798300 5.823384 0.000000 16 S 4.386118 6.862170 8.532439 4.849062 1.403917 17 O 3.296753 5.893771 7.553623 3.890125 2.629360 18 H 1.085983 3.724935 5.563059 1.804958 4.597526 19 H 4.014472 5.612289 5.939518 5.092556 6.187162 16 17 18 19 16 S 0.000000 17 O 1.407195 0.000000 18 H 3.441002 2.256337 0.000000 19 H 4.824340 3.873049 3.703326 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.896099 -0.675720 -0.437529 2 6 0 2.793428 -1.389364 -0.139201 3 6 0 1.518954 -0.747935 0.228512 4 6 0 1.488890 0.738320 0.250335 5 6 0 2.740004 1.441110 -0.083654 6 6 0 3.869162 0.781851 -0.406845 7 1 0 -0.516499 -1.080677 0.806830 8 1 0 4.836300 -1.152513 -0.707805 9 1 0 2.799601 -2.479146 -0.155982 10 6 0 0.446413 -1.499050 0.528637 11 6 0 0.383440 1.436494 0.557822 12 1 0 2.705735 2.530192 -0.054794 13 1 0 4.791770 1.304021 -0.652786 14 1 0 0.345234 2.513842 0.582824 15 8 0 -4.950968 0.296091 -0.388582 16 16 0 -3.613742 -0.128944 -0.342160 17 8 0 -2.530045 -0.106288 0.555217 18 1 0 -0.564718 0.971970 0.811935 19 1 0 0.452214 -2.577237 0.522785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7185515 0.3149480 0.2910299 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 308.5080756545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007401 -0.000335 0.001348 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155599842090E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9995 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 -0.000078343 0.000055706 -0.000010451 2 6 0.000161303 -0.000129321 0.000029673 3 6 -0.000216161 -0.000400908 0.000285792 4 6 0.000112890 0.000284352 -0.000200696 5 6 0.000222191 0.000067430 -0.000088099 6 6 -0.000055447 -0.000031197 0.000027506 7 1 0.000051514 0.000070573 -0.000045312 8 1 0.000038201 0.000010322 -0.000006910 9 1 -0.000049371 0.000096430 -0.000037068 10 6 0.000007827 0.000051814 -0.000011019 11 6 -0.000247951 0.000078086 -0.000018963 12 1 -0.000075064 -0.000065791 0.000042414 13 1 0.000032208 -0.000028614 0.000007867 14 1 0.000079597 -0.000005837 0.000012891 15 8 0.000042865 -0.000020645 -0.000020793 16 16 0.000014692 0.000100903 0.000210464 17 8 -0.000115391 -0.000084912 -0.000265002 18 1 -0.000006848 -0.000058440 0.000116964 19 1 0.000081285 0.000010050 -0.000029255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400908 RMS 0.000120725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000302742 RMS 0.000072505 Search for a local minimum. Step number 42 out of a maximum of 92 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 36 37 38 39 40 41 42 DE= -1.65D-05 DEPred=-1.67D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.5181D+00 5.1242D-01 Trust test= 9.86D-01 RLast= 1.71D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 -1 1 1 1 1 0 1 ITU= -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00033 0.00069 0.00205 0.00429 0.00780 Eigenvalues --- 0.01485 0.01646 0.01832 0.01943 0.02000 Eigenvalues --- 0.02115 0.02143 0.02280 0.02432 0.02704 Eigenvalues --- 0.03337 0.04612 0.05159 0.06374 0.08760 Eigenvalues --- 0.15723 0.15999 0.16002 0.16004 0.16016 Eigenvalues --- 0.16227 0.16426 0.19692 0.21965 0.22578 Eigenvalues --- 0.24515 0.25212 0.31598 0.34545 0.34737 Eigenvalues --- 0.34840 0.34879 0.35008 0.35392 0.35621 Eigenvalues --- 0.35803 0.35905 0.36415 0.36780 0.38438 Eigenvalues --- 0.52888 0.54872 0.57254 0.59374 0.92384 Eigenvalues --- 1.10201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-8.62902369D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22161 0.08807 -1.10035 1.65169 -0.86102 Iteration 1 RMS(Cart)= 0.02257216 RMS(Int)= 0.00029530 Iteration 2 RMS(Cart)= 0.00077738 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54529 -0.00002 -0.00012 0.00014 0.00002 2.54532 R2 2.75549 -0.00001 0.00006 -0.00014 -0.00007 2.75542 R3 2.05656 0.00002 -0.00008 0.00013 0.00005 2.05660 R4 2.78433 0.00004 -0.00002 0.00007 0.00005 2.78438 R5 2.05967 -0.00009 -0.00013 -0.00011 -0.00024 2.05942 R6 2.80949 0.00030 0.00037 0.00024 0.00060 2.81009 R7 2.53857 -0.00019 0.00016 -0.00050 -0.00033 2.53823 R8 2.78422 0.00011 -0.00014 0.00054 0.00040 2.78462 R9 2.53816 0.00017 -0.00026 0.00061 0.00034 2.53850 R10 2.54522 0.00002 -0.00017 0.00028 0.00011 2.54533 R11 2.05981 -0.00009 -0.00015 -0.00003 -0.00019 2.05962 R12 2.05655 0.00002 -0.00007 0.00012 0.00005 2.05660 R13 2.05244 0.00000 0.00005 0.00000 0.00005 2.05249 R14 2.03754 -0.00004 0.00001 -0.00021 -0.00020 2.03734 R15 2.03772 0.00000 -0.00008 0.00018 0.00010 2.03782 R16 2.05221 0.00008 0.00013 0.00005 0.00018 2.05239 R17 2.65302 -0.00004 0.00009 -0.00027 -0.00018 2.65284 R18 2.65921 -0.00019 0.00003 -0.00032 -0.00029 2.65893 R19 4.26386 0.00005 -0.00606 0.00166 -0.00441 4.25945 A1 2.10580 0.00006 0.00009 0.00005 0.00014 2.10594 A2 2.12957 0.00000 -0.00006 0.00016 0.00010 2.12967 A3 2.04781 -0.00006 -0.00003 -0.00021 -0.00024 2.04757 A4 2.13265 -0.00002 -0.00016 0.00006 -0.00010 2.13255 A5 2.11966 0.00008 0.00021 0.00021 0.00042 2.12008 A6 2.03088 -0.00006 -0.00006 -0.00027 -0.00033 2.03055 A7 2.04469 -0.00001 0.00000 0.00006 0.00006 2.04475 A8 2.09781 0.00014 0.00016 0.00023 0.00039 2.09820 A9 2.14068 -0.00013 -0.00016 -0.00029 -0.00045 2.14023 A10 2.04469 -0.00005 0.00001 -0.00023 -0.00022 2.04447 A11 2.14082 -0.00007 0.00011 -0.00018 -0.00006 2.14076 A12 2.09768 0.00012 -0.00013 0.00041 0.00028 2.09796 A13 2.13272 -0.00003 -0.00013 0.00005 -0.00008 2.13265 A14 2.03074 -0.00005 -0.00008 -0.00018 -0.00025 2.03049 A15 2.11972 0.00008 0.00020 0.00013 0.00033 2.12005 A16 2.10577 0.00005 0.00013 -0.00002 0.00010 2.10587 A17 2.04790 -0.00006 -0.00003 -0.00022 -0.00025 2.04765 A18 2.12952 0.00001 -0.00010 0.00024 0.00015 2.12967 A19 2.15279 -0.00008 -0.00032 -0.00031 -0.00062 2.15217 A20 2.15749 -0.00004 0.00015 -0.00036 -0.00021 2.15728 A21 1.97290 0.00012 0.00017 0.00066 0.00084 1.97373 A22 2.15773 -0.00013 -0.00033 -0.00037 -0.00070 2.15704 A23 2.15293 0.00010 0.00055 0.00018 0.00074 2.15366 A24 1.97252 0.00003 -0.00023 0.00019 -0.00004 1.97248 A25 2.41847 0.00007 -0.00070 0.00167 0.00096 2.41943 A26 2.42043 0.00017 0.01321 0.01042 0.02363 2.44406 A27 2.78839 -0.00001 0.00894 0.01426 0.02320 2.81159 D1 0.00027 0.00000 -0.00003 -0.00058 -0.00061 -0.00034 D2 -3.13928 0.00001 0.00025 -0.00026 0.00000 -3.13928 D3 3.14050 -0.00001 -0.00013 -0.00041 -0.00054 3.13996 D4 0.00095 0.00000 0.00015 -0.00008 0.00007 0.00102 D5 -0.00361 0.00000 -0.00136 -0.00078 -0.00215 -0.00576 D6 3.13675 0.00000 -0.00146 -0.00072 -0.00218 3.13458 D7 3.13928 0.00001 -0.00127 -0.00095 -0.00222 3.13706 D8 -0.00354 0.00000 -0.00137 -0.00088 -0.00225 -0.00578 D9 0.00715 0.00000 0.00278 0.00273 0.00552 0.01267 D10 -3.13261 0.00001 0.00325 0.00324 0.00649 -3.12612 D11 -3.13639 -0.00001 0.00252 0.00243 0.00494 -3.13144 D12 0.00704 0.00001 0.00298 0.00293 0.00591 0.01295 D13 -0.01106 0.00000 -0.00410 -0.00348 -0.00758 -0.01864 D14 3.13077 0.00001 -0.00454 -0.00345 -0.00798 3.12278 D15 3.12865 -0.00001 -0.00457 -0.00400 -0.00857 3.12008 D16 -0.01271 0.00000 -0.00501 -0.00397 -0.00898 -0.02169 D17 3.14069 -0.00001 -0.00040 -0.00062 -0.00102 3.13967 D18 0.00384 -0.00001 -0.00124 0.00030 -0.00094 0.00290 D19 0.00104 0.00000 0.00009 -0.00009 0.00001 0.00104 D20 -3.13581 0.00000 -0.00075 0.00083 0.00008 -3.13573 D21 0.00837 0.00000 0.00295 0.00233 0.00529 0.01365 D22 -3.13217 0.00000 0.00262 0.00214 0.00476 -3.12741 D23 -3.13345 -0.00001 0.00338 0.00230 0.00568 -3.12777 D24 0.00919 -0.00001 0.00305 0.00211 0.00516 0.01435 D25 3.13653 -0.00005 0.00009 -0.00077 -0.00069 3.13584 D26 0.00014 -0.00004 0.00017 -0.00100 -0.00082 -0.00068 D27 -0.00482 -0.00004 -0.00037 -0.00074 -0.00111 -0.00593 D28 -3.14121 -0.00003 -0.00028 -0.00097 -0.00125 3.14073 D29 -0.00098 0.00000 -0.00020 -0.00017 -0.00037 -0.00135 D30 -3.14129 0.00000 -0.00010 -0.00024 -0.00034 3.14155 D31 3.13950 0.00000 0.00015 0.00003 0.00018 3.13968 D32 -0.00081 0.00000 0.00025 -0.00004 0.00021 -0.00060 D33 -1.31383 -0.00006 0.01258 0.00739 0.01998 -1.29385 D34 1.83248 -0.00005 0.01266 0.00719 0.01985 1.85233 D35 -1.86250 0.00004 0.00416 0.00535 0.00952 -1.85299 D36 -0.70033 -0.00003 -0.02086 -0.00833 -0.02920 -0.72952 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.099632 0.001800 NO RMS Displacement 0.023173 0.001200 NO Predicted change in Energy=-1.862239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.282609 -1.056265 0.628310 2 6 0 2.045344 -1.361847 1.064196 3 6 0 0.889311 -0.479768 0.826444 4 6 0 1.136363 0.771733 0.062250 5 6 0 2.520583 1.033123 -0.370162 6 6 0 3.527967 0.178547 -0.107293 7 1 0 -1.209342 -0.202145 1.150044 8 1 0 4.134902 -1.709089 0.806726 9 1 0 1.847457 -2.279966 1.616975 10 6 0 -0.324272 -0.814915 1.294432 11 6 0 0.159222 1.644142 -0.235407 12 1 0 2.689306 1.960513 -0.917312 13 1 0 4.549333 0.374374 -0.428031 14 1 0 0.322214 2.558168 -0.783922 15 8 0 -5.258869 0.823736 -1.202957 16 16 0 -4.021537 0.331650 -0.758456 17 8 0 -2.986905 0.711316 0.116279 18 1 0 -0.877394 1.503089 0.056304 19 1 0 -0.520091 -1.715123 1.854441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346923 0.000000 3 C 2.469713 1.473433 0.000000 4 C 2.875478 2.526323 1.487038 0.000000 5 C 2.437862 2.831805 2.526213 1.473557 0.000000 6 C 1.458106 2.437903 2.875370 2.469895 1.346931 7 H 4.602103 3.456192 2.141526 2.762982 4.212986 8 H 1.088308 2.133804 3.470660 3.962317 3.392759 9 H 2.129451 1.089801 2.187167 3.497955 3.921526 10 C 3.675807 2.442790 1.343175 2.483783 3.778798 11 C 4.218264 3.779206 2.484260 1.343318 2.442853 12 H 3.441207 3.921625 3.497948 2.187321 1.089905 13 H 2.183386 3.392811 3.962200 3.470826 2.133805 14 H 4.880826 4.663822 3.484814 2.137801 2.707358 15 O 8.935591 7.954136 6.604369 6.519390 7.826702 16 S 7.563067 6.557213 5.223670 5.241295 6.591068 17 O 6.534013 5.524498 4.116802 4.124065 5.538286 18 H 4.917632 4.214986 2.765155 2.142460 3.456731 19 H 4.049447 2.707535 2.137590 3.484285 4.663412 6 7 8 9 10 6 C 0.000000 7 H 4.916088 0.000000 8 H 2.183339 5.563245 0.000000 9 H 3.441148 3.725505 2.492952 0.000000 10 C 4.218002 1.086133 4.574017 2.639473 0.000000 11 C 3.675980 2.683508 5.304360 4.656187 2.936177 12 H 2.129527 4.914317 4.304420 5.011286 4.655799 13 H 1.088306 5.998753 2.457071 4.304382 5.304084 14 H 4.049355 3.702055 5.939380 5.612327 4.014372 15 O 8.878357 4.794550 9.934634 8.251354 5.768221 16 S 7.579081 3.440313 8.552305 6.848964 4.381636 17 O 6.540442 2.250069 7.553490 5.879703 3.287406 18 H 4.603084 2.052871 6.000361 4.916504 2.685526 19 H 4.880693 1.805642 4.771447 2.445551 1.078114 11 12 13 14 15 11 C 0.000000 12 H 2.639396 0.000000 13 H 4.574111 2.492977 0.000000 14 H 1.078368 2.445017 4.771179 0.000000 15 O 5.564614 8.034136 9.849023 5.859380 0.000000 16 S 4.413045 6.907521 8.577344 4.881210 1.403823 17 O 3.300298 5.903235 7.563378 3.895060 2.629608 18 H 1.086077 3.725388 5.563986 1.805057 4.609184 19 H 4.014174 5.611875 5.939254 5.092293 6.184618 16 17 18 19 16 S 0.000000 17 O 1.407044 0.000000 18 H 3.452788 2.254005 0.000000 19 H 4.824587 3.872206 3.703762 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.906844 -0.688655 -0.418747 2 6 0 2.796286 -1.394559 -0.131408 3 6 0 1.522482 -0.744055 0.222526 4 6 0 1.500424 0.742759 0.235904 5 6 0 2.760838 1.436599 -0.082392 6 6 0 3.889502 0.769068 -0.390193 7 1 0 -0.518526 -1.060782 0.788307 8 1 0 4.846742 -1.171962 -0.678402 9 1 0 2.794923 -2.484252 -0.146668 10 6 0 0.443581 -1.487024 0.519323 11 6 0 0.393956 1.448732 0.521969 12 1 0 2.733383 2.525825 -0.055409 13 1 0 4.818911 1.284368 -0.624873 14 1 0 0.362226 2.526465 0.541017 15 8 0 -4.975510 0.283454 -0.358878 16 16 0 -3.635389 -0.133951 -0.335036 17 8 0 -2.529101 -0.083451 0.532920 18 1 0 -0.561301 0.991485 0.762743 19 1 0 0.443278 -2.565138 0.519624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7535999 0.3125751 0.2886635 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 308.3249383252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003630 -0.000159 0.000568 Ang= 0.42 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) = -0.155632064051E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9995 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 -0.000096851 0.000009613 0.000006197 2 6 0.000142612 -0.000040846 -0.000008053 3 6 0.000010564 -0.000125003 0.000085360 4 6 0.000024613 0.000256049 -0.000161131 5 6 0.000081624 -0.000026574 -0.000000649 6 6 -0.000104445 0.000052223 0.000004747 7 1 0.000028989 0.000026274 -0.000021617 8 1 0.000017887 0.000003278 0.000002008 9 1 -0.000020914 0.000040245 -0.000015316 10 6 -0.000131324 0.000025383 0.000033065 11 6 0.000002283 -0.000044972 -0.000001935 12 1 -0.000046398 -0.000043048 0.000021215 13 1 0.000007165 -0.000011168 -0.000002992 14 1 0.000044145 -0.000017943 0.000005198 15 8 0.000013413 -0.000001437 -0.000026239 16 16 0.000008443 0.000060094 0.000153280 17 8 -0.000079444 -0.000060362 -0.000199860 18 1 0.000068247 -0.000087601 0.000133145 19 1 0.000029392 -0.000014203 -0.000006424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256049 RMS 0.000073682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000154474 RMS 0.000043176 Search for a local minimum. Step number 43 out of a maximum of 92 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 36 37 38 39 40 41 42 43 DE= -3.22D-06 DEPred=-1.86D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 5.83D-02 DXNew= 2.5181D+00 1.7494D-01 Trust test= 1.73D+00 RLast= 5.83D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 -1 1 1 1 1 0 ITU= 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00024 0.00077 0.00169 0.00426 0.00723 Eigenvalues --- 0.01474 0.01644 0.01825 0.01919 0.02001 Eigenvalues --- 0.02091 0.02132 0.02269 0.02433 0.02666 Eigenvalues --- 0.03321 0.04458 0.05170 0.06139 0.08257 Eigenvalues --- 0.15025 0.15752 0.16000 0.16002 0.16005 Eigenvalues --- 0.16041 0.16250 0.18763 0.21967 0.22591 Eigenvalues --- 0.24509 0.24805 0.29851 0.34543 0.34749 Eigenvalues --- 0.34846 0.34878 0.35002 0.35101 0.35625 Eigenvalues --- 0.35815 0.35907 0.36512 0.36575 0.38135 Eigenvalues --- 0.52891 0.55013 0.58656 0.64217 0.91797 Eigenvalues --- 1.10135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-4.54899369D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.00349 -0.91869 0.03144 -0.34784 0.23160 Iteration 1 RMS(Cart)= 0.04522152 RMS(Int)= 0.00100712 Iteration 2 RMS(Cart)= 0.00333538 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54532 -0.00007 0.00004 -0.00018 -0.00014 2.54518 R2 2.75542 0.00000 -0.00007 0.00004 -0.00002 2.75540 R3 2.05660 0.00001 0.00000 0.00004 0.00004 2.05664 R4 2.78438 0.00002 0.00008 0.00002 0.00009 2.78448 R5 2.05942 -0.00004 -0.00016 -0.00008 -0.00025 2.05918 R6 2.81009 0.00010 0.00034 0.00009 0.00043 2.81052 R7 2.53823 0.00006 -0.00030 0.00042 0.00011 2.53835 R8 2.78462 -0.00007 0.00031 -0.00044 -0.00013 2.78449 R9 2.53850 -0.00015 0.00030 -0.00062 -0.00032 2.53819 R10 2.54533 -0.00009 0.00012 -0.00030 -0.00018 2.54515 R11 2.05962 -0.00005 -0.00011 -0.00018 -0.00029 2.05934 R12 2.05660 0.00001 -0.00002 0.00002 0.00001 2.05661 R13 2.05249 -0.00001 0.00001 0.00008 0.00009 2.05258 R14 2.03734 0.00000 -0.00012 0.00002 -0.00010 2.03724 R15 2.03782 -0.00001 0.00000 0.00000 -0.00001 2.03782 R16 2.05239 0.00002 0.00012 -0.00019 -0.00007 2.05232 R17 2.65284 0.00000 -0.00045 0.00015 -0.00030 2.65254 R18 2.65893 -0.00011 -0.00025 -0.00013 -0.00038 2.65855 R19 4.25945 0.00005 0.00093 0.00069 0.00162 4.26107 A1 2.10594 0.00003 0.00009 0.00007 0.00015 2.10609 A2 2.12967 0.00000 0.00005 0.00001 0.00006 2.12973 A3 2.04757 -0.00003 -0.00013 -0.00008 -0.00021 2.04736 A4 2.13255 -0.00003 -0.00005 -0.00017 -0.00023 2.13232 A5 2.12008 0.00004 0.00023 0.00025 0.00049 2.12057 A6 2.03055 -0.00002 -0.00019 -0.00008 -0.00026 2.03029 A7 2.04475 -0.00003 0.00002 -0.00010 -0.00010 2.04465 A8 2.09820 0.00010 0.00017 0.00055 0.00073 2.09893 A9 2.14023 -0.00007 -0.00019 -0.00045 -0.00063 2.13960 A10 2.04447 0.00001 -0.00018 0.00022 0.00002 2.04449 A11 2.14076 -0.00006 0.00001 -0.00052 -0.00050 2.14026 A12 2.09796 0.00005 0.00017 0.00030 0.00048 2.09843 A13 2.13265 -0.00001 -0.00002 -0.00017 -0.00020 2.13244 A14 2.03049 -0.00003 -0.00013 -0.00017 -0.00029 2.03020 A15 2.12005 0.00005 0.00015 0.00034 0.00049 2.12055 A16 2.10587 0.00003 0.00003 0.00012 0.00015 2.10602 A17 2.04765 -0.00003 -0.00013 -0.00008 -0.00021 2.04744 A18 2.12967 -0.00001 0.00010 -0.00004 0.00006 2.12973 A19 2.15217 -0.00004 -0.00039 -0.00022 -0.00062 2.15155 A20 2.15728 -0.00001 -0.00014 -0.00005 -0.00018 2.15709 A21 1.97373 0.00005 0.00053 0.00027 0.00080 1.97453 A22 2.15704 -0.00006 -0.00050 -0.00005 -0.00056 2.15648 A23 2.15366 0.00003 0.00041 -0.00044 -0.00003 2.15364 A24 1.97248 0.00003 0.00010 0.00049 0.00059 1.97306 A25 2.41943 0.00004 0.00200 -0.00038 0.00162 2.42105 A26 2.44406 0.00014 0.02517 0.00752 0.03269 2.47675 A27 2.81159 -0.00001 0.03548 0.00929 0.04478 2.85636 D1 -0.00034 0.00000 -0.00083 -0.00006 -0.00089 -0.00123 D2 -3.13928 0.00000 -0.00025 -0.00012 -0.00037 -3.13964 D3 3.13996 0.00000 -0.00082 0.00002 -0.00080 3.13917 D4 0.00102 0.00000 -0.00023 -0.00004 -0.00027 0.00075 D5 -0.00576 0.00000 -0.00246 -0.00056 -0.00301 -0.00877 D6 3.13458 0.00000 -0.00234 -0.00028 -0.00263 3.13195 D7 3.13706 0.00000 -0.00247 -0.00063 -0.00310 3.13396 D8 -0.00578 0.00001 -0.00236 -0.00036 -0.00272 -0.00850 D9 0.01267 0.00000 0.00666 0.00102 0.00769 0.02036 D10 -3.12612 0.00000 0.00776 0.00061 0.00837 -3.11775 D11 -3.13144 0.00000 0.00611 0.00108 0.00719 -3.12426 D12 0.01295 0.00000 0.00721 0.00066 0.00787 0.02082 D13 -0.01864 0.00000 -0.00909 -0.00137 -0.01046 -0.02910 D14 3.12278 0.00001 -0.00957 -0.00165 -0.01122 3.11156 D15 3.12008 -0.00001 -0.01021 -0.00094 -0.01115 3.10893 D16 -0.02169 0.00000 -0.01070 -0.00122 -0.01191 -0.03360 D17 3.13967 0.00000 -0.00075 0.00016 -0.00059 3.13908 D18 0.00290 -0.00001 -0.00099 -0.00045 -0.00144 0.00146 D19 0.00104 0.00000 0.00041 -0.00028 0.00012 0.00117 D20 -3.13573 0.00000 0.00017 -0.00090 -0.00073 -3.13646 D21 0.01365 0.00000 0.00636 0.00083 0.00720 0.02085 D22 -3.12741 0.00000 0.00569 0.00059 0.00628 -3.12113 D23 -3.12777 -0.00001 0.00683 0.00111 0.00794 -3.11983 D24 0.01435 -0.00001 0.00616 0.00086 0.00703 0.02138 D25 3.13584 -0.00003 -0.00081 0.00046 -0.00035 3.13549 D26 -0.00068 -0.00003 -0.00092 0.00038 -0.00054 -0.00123 D27 -0.00593 -0.00002 -0.00131 0.00017 -0.00114 -0.00707 D28 3.14073 -0.00002 -0.00142 0.00009 -0.00133 3.13940 D29 -0.00135 0.00000 -0.00052 0.00014 -0.00039 -0.00174 D30 3.14155 0.00000 -0.00064 -0.00015 -0.00079 3.14076 D31 3.13968 0.00000 0.00018 0.00039 0.00057 3.14026 D32 -0.00060 0.00000 0.00007 0.00010 0.00017 -0.00043 D33 -1.29385 -0.00006 0.02435 0.00152 0.02587 -1.26798 D34 1.85233 -0.00006 0.02426 0.00145 0.02570 1.87803 D35 -1.85299 0.00004 0.01257 0.00435 0.01692 -1.83607 D36 -0.72952 -0.00003 -0.07266 -0.00742 -0.08008 -0.80960 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.204547 0.001800 NO RMS Displacement 0.048220 0.001200 NO Predicted change in Energy=-2.625243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.296379 -1.046201 0.653915 2 6 0 2.053904 -1.362414 1.066549 3 6 0 0.895796 -0.488193 0.810281 4 6 0 1.145723 0.762518 0.045288 5 6 0 2.536158 1.037679 -0.357389 6 6 0 3.545536 0.191987 -0.074684 7 1 0 -1.208122 -0.219967 1.104589 8 1 0 4.150460 -1.692678 0.846460 9 1 0 1.852703 -2.283143 1.613499 10 6 0 -0.322238 -0.828111 1.263193 11 6 0 0.165200 1.621274 -0.279001 12 1 0 2.707154 1.967156 -0.899974 13 1 0 4.571515 0.397396 -0.374003 14 1 0 0.330158 2.534565 -0.828147 15 8 0 -5.335983 0.878951 -1.094716 16 16 0 -4.086627 0.356212 -0.725757 17 8 0 -2.994666 0.703423 0.090501 18 1 0 -0.876037 1.468656 -0.010646 19 1 0 -0.520809 -1.727837 1.822904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346849 0.000000 3 C 2.469539 1.473483 0.000000 4 C 2.875276 2.526480 1.487264 0.000000 5 C 2.437874 2.832069 2.526366 1.473489 0.000000 6 C 1.458096 2.437937 2.875227 2.469615 1.346834 7 H 4.601772 3.456508 2.141269 2.761881 4.211732 8 H 1.088329 2.133790 3.470581 3.962109 3.392651 9 H 2.129560 1.089669 2.186934 3.497879 3.921654 10 C 3.676028 2.443400 1.343235 2.483607 3.778609 11 C 4.217824 3.778902 2.483980 1.343150 2.442984 12 H 3.441232 3.921732 3.497817 2.186947 1.089754 13 H 2.183245 3.392710 3.962033 3.470615 2.133757 14 H 4.880252 4.663434 3.484459 2.137332 2.707160 15 O 9.015631 8.019053 6.658315 6.582225 7.908188 16 S 7.640618 6.623607 5.281759 5.304441 6.667936 17 O 6.554073 5.541517 4.132037 4.141058 5.558988 18 H 4.916829 4.214245 2.764520 2.142259 3.456739 19 H 4.049950 2.708275 2.137497 3.484123 4.663347 6 7 8 9 10 6 C 0.000000 7 H 4.915044 0.000000 8 H 2.183210 5.563265 0.000000 9 H 3.441208 3.726170 2.493328 0.000000 10 C 4.217842 1.086179 4.574514 2.640115 0.000000 11 C 3.675769 2.681511 5.303890 4.655502 2.935208 12 H 2.129604 4.912348 4.304364 5.011254 4.655107 13 H 1.088310 5.997631 2.456670 4.304345 5.303876 14 H 4.048954 3.699895 5.938737 5.611603 4.013342 15 O 8.966257 4.804560 10.018685 8.307255 5.797536 16 S 7.661643 3.459471 8.632464 6.907530 4.419182 17 O 6.562248 2.252280 7.574009 5.893733 3.295857 18 H 4.602639 2.050726 5.999528 4.915269 2.684119 19 H 4.880750 1.806114 4.772362 2.446585 1.078060 11 12 13 14 15 11 C 0.000000 12 H 2.639464 0.000000 13 H 4.574114 2.493318 0.000000 14 H 1.078366 2.444835 4.771042 0.000000 15 O 5.610655 8.118754 9.945342 5.909084 0.000000 16 S 4.458476 6.984336 8.665383 4.925820 1.403665 17 O 3.311153 5.923581 7.586601 3.905311 2.630078 18 H 1.086039 3.725407 5.563762 1.805374 4.627535 19 H 4.013123 5.611308 5.939257 5.091197 6.204333 16 17 18 19 16 S 0.000000 17 O 1.406845 0.000000 18 H 3.472291 2.254862 0.000000 19 H 4.853246 3.877140 3.702116 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.936560 -0.698239 -0.377342 2 6 0 2.815528 -1.398454 -0.118522 3 6 0 1.536911 -0.741197 0.204434 4 6 0 1.520444 0.745969 0.209052 5 6 0 2.793079 1.433154 -0.072636 6 6 0 3.926229 0.759538 -0.348631 7 1 0 -0.516658 -1.044955 0.729431 8 1 0 4.880250 -1.186256 -0.613454 9 1 0 2.808342 -2.487982 -0.134509 10 6 0 0.448670 -1.477658 0.483069 11 6 0 0.407892 1.457132 0.455075 12 1 0 2.770224 2.522352 -0.046386 13 1 0 4.864680 1.269717 -0.557068 14 1 0 0.380051 2.535066 0.467550 15 8 0 -5.026385 0.270035 -0.279013 16 16 0 -3.683049 -0.134400 -0.325461 17 8 0 -2.530748 -0.068502 0.478947 18 1 0 -0.556393 1.004419 0.666466 19 1 0 0.443476 -2.555691 0.488871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8286280 0.3074564 0.2835810 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 307.9133743403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002389 -0.000302 0.000408 Ang= 0.28 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) = -0.155661206599E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9995 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 -0.000005871 -0.000018329 0.000002808 2 6 -0.000028110 0.000035987 0.000001954 3 6 -0.000010946 -0.000030128 0.000013802 4 6 0.000068654 -0.000027413 0.000013441 5 6 -0.000020489 -0.000015042 0.000003291 6 6 0.000013493 0.000009726 -0.000004466 7 1 0.000016493 -0.000009723 0.000010655 8 1 0.000004132 -0.000002305 0.000002381 9 1 0.000000805 -0.000009846 0.000015799 10 6 -0.000013524 0.000001015 -0.000040466 11 6 -0.000051967 0.000118376 -0.000088526 12 1 0.000005564 0.000013989 -0.000013688 13 1 0.000007190 0.000000781 -0.000002164 14 1 -0.000012199 -0.000000791 -0.000011484 15 8 -0.000033918 0.000031416 -0.000030472 16 16 0.000048915 -0.000005045 0.000116472 17 8 -0.000019486 -0.000029387 -0.000144276 18 1 0.000028592 -0.000063027 0.000144861 19 1 0.000002672 -0.000000252 0.000010079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144861 RMS 0.000042972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000103403 RMS 0.000023090 Search for a local minimum. Step number 44 out of a maximum of 92 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 36 37 38 39 40 41 42 43 44 DE= -2.91D-06 DEPred=-2.63D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.5181D+00 3.3004D-01 Trust test= 1.11D+00 RLast= 1.10D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 -1 1 1 1 1 ITU= 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00021 0.00079 0.00155 0.00382 0.00683 Eigenvalues --- 0.01474 0.01644 0.01820 0.01912 0.02002 Eigenvalues --- 0.02086 0.02131 0.02264 0.02434 0.02649 Eigenvalues --- 0.03311 0.04297 0.05168 0.05890 0.08156 Eigenvalues --- 0.15011 0.15753 0.16000 0.16002 0.16006 Eigenvalues --- 0.16042 0.16252 0.18873 0.21968 0.22598 Eigenvalues --- 0.24522 0.24842 0.29639 0.34581 0.34773 Eigenvalues --- 0.34849 0.34877 0.34998 0.35144 0.35642 Eigenvalues --- 0.35812 0.35907 0.36449 0.36824 0.38137 Eigenvalues --- 0.52891 0.54971 0.58752 0.64342 0.91619 Eigenvalues --- 1.10496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.56295538D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06975 0.03652 0.02069 -0.18033 0.05338 Iteration 1 RMS(Cart)= 0.01190377 RMS(Int)= 0.00007095 Iteration 2 RMS(Cart)= 0.00014770 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54518 0.00001 0.00001 -0.00001 -0.00001 2.54517 R2 2.75540 0.00002 -0.00001 0.00007 0.00006 2.75546 R3 2.05664 0.00001 -0.00001 0.00001 0.00001 2.05665 R4 2.78448 -0.00003 0.00003 -0.00006 -0.00003 2.78445 R5 2.05918 0.00002 -0.00001 0.00000 0.00000 2.05917 R6 2.81052 0.00002 -0.00008 0.00024 0.00016 2.81068 R7 2.53835 -0.00001 -0.00004 -0.00005 -0.00009 2.53826 R8 2.78449 0.00000 0.00005 0.00003 0.00007 2.78457 R9 2.53819 0.00007 -0.00001 0.00013 0.00012 2.53831 R10 2.54515 0.00002 0.00001 0.00001 0.00002 2.54517 R11 2.05934 0.00002 0.00001 -0.00001 0.00000 2.05934 R12 2.05661 0.00001 -0.00002 0.00003 0.00001 2.05662 R13 2.05258 -0.00002 -0.00003 0.00000 -0.00004 2.05254 R14 2.03724 0.00000 -0.00001 0.00002 0.00001 2.03725 R15 2.03782 0.00000 0.00005 -0.00002 0.00003 2.03785 R16 2.05232 0.00001 -0.00003 0.00000 -0.00003 2.05229 R17 2.65254 0.00005 -0.00013 0.00009 -0.00005 2.65250 R18 2.65855 -0.00007 -0.00001 -0.00008 -0.00009 2.65846 R19 4.26107 0.00000 0.00390 -0.00045 0.00345 4.26453 A1 2.10609 0.00000 -0.00001 0.00005 0.00004 2.10613 A2 2.12973 0.00000 0.00000 0.00002 0.00002 2.12975 A3 2.04736 0.00000 0.00001 -0.00006 -0.00005 2.04730 A4 2.13232 0.00000 0.00002 -0.00002 0.00000 2.13232 A5 2.12057 0.00000 -0.00002 0.00009 0.00007 2.12064 A6 2.03029 0.00000 0.00000 -0.00007 -0.00007 2.03022 A7 2.04465 0.00000 0.00001 0.00002 0.00003 2.04467 A8 2.09893 -0.00001 -0.00005 0.00011 0.00006 2.09899 A9 2.13960 0.00001 0.00003 -0.00012 -0.00009 2.13951 A10 2.04449 0.00001 -0.00003 0.00004 0.00001 2.04450 A11 2.14026 -0.00005 0.00015 -0.00031 -0.00017 2.14009 A12 2.09843 0.00004 -0.00012 0.00027 0.00015 2.09859 A13 2.13244 -0.00001 0.00004 -0.00007 -0.00003 2.13241 A14 2.03020 0.00001 0.00000 -0.00002 -0.00002 2.03017 A15 2.12055 0.00000 -0.00004 0.00010 0.00005 2.12060 A16 2.10602 -0.00001 -0.00003 0.00005 0.00002 2.10604 A17 2.04744 0.00000 0.00002 -0.00007 -0.00006 2.04738 A18 2.12973 0.00000 0.00001 0.00002 0.00003 2.12976 A19 2.15155 0.00001 -0.00004 -0.00001 -0.00004 2.15151 A20 2.15709 0.00000 -0.00001 -0.00005 -0.00006 2.15704 A21 1.97453 0.00000 0.00005 0.00005 0.00010 1.97464 A22 2.15648 0.00004 -0.00016 0.00022 0.00006 2.15654 A23 2.15364 -0.00007 0.00044 -0.00043 0.00000 2.15364 A24 1.97306 0.00002 -0.00028 0.00021 -0.00006 1.97300 A25 2.42105 0.00000 0.00052 -0.00024 0.00028 2.42133 A26 2.47675 0.00010 0.00894 -0.00006 0.00888 2.48563 A27 2.85636 -0.00005 0.00268 0.00071 0.00339 2.85975 D1 -0.00123 0.00000 -0.00012 0.00019 0.00007 -0.00116 D2 -3.13964 0.00000 -0.00014 -0.00001 -0.00015 -3.13979 D3 3.13917 0.00000 -0.00014 0.00020 0.00006 3.13923 D4 0.00075 0.00000 -0.00016 0.00000 -0.00016 0.00060 D5 -0.00877 0.00000 0.00019 0.00074 0.00094 -0.00784 D6 3.13195 0.00000 0.00028 0.00059 0.00087 3.13282 D7 3.13396 0.00000 0.00021 0.00073 0.00094 3.13490 D8 -0.00850 0.00000 0.00029 0.00058 0.00087 -0.00763 D9 0.02036 -0.00001 -0.00010 -0.00188 -0.00198 0.01838 D10 -3.11775 -0.00001 -0.00004 -0.00206 -0.00210 -3.11985 D11 -3.12426 -0.00001 -0.00008 -0.00169 -0.00177 -3.12602 D12 0.02082 -0.00001 -0.00002 -0.00188 -0.00189 0.01893 D13 -0.02910 0.00001 0.00025 0.00259 0.00284 -0.02625 D14 3.11156 0.00002 0.00031 0.00269 0.00301 3.11457 D15 3.10893 0.00001 0.00018 0.00278 0.00297 3.11190 D16 -0.03360 0.00001 0.00025 0.00288 0.00313 -0.03047 D17 3.13908 -0.00001 0.00009 0.00006 0.00015 3.13923 D18 0.00146 0.00001 0.00004 0.00008 0.00012 0.00158 D19 0.00117 0.00000 0.00016 -0.00014 0.00002 0.00119 D20 -3.13646 0.00001 0.00011 -0.00012 -0.00001 -3.13647 D21 0.02085 -0.00001 -0.00019 -0.00182 -0.00201 0.01885 D22 -3.12113 0.00000 -0.00025 -0.00153 -0.00177 -3.12290 D23 -3.11983 -0.00001 -0.00025 -0.00191 -0.00217 -3.12200 D24 0.02138 -0.00001 -0.00031 -0.00162 -0.00194 0.01944 D25 3.13549 -0.00001 -0.00015 0.00037 0.00022 3.13570 D26 -0.00123 0.00000 -0.00027 0.00046 0.00018 -0.00104 D27 -0.00707 0.00000 -0.00008 0.00047 0.00039 -0.00668 D28 3.13940 0.00000 -0.00020 0.00056 0.00035 3.13976 D29 -0.00174 0.00000 -0.00003 0.00013 0.00010 -0.00164 D30 3.14076 0.00000 -0.00012 0.00029 0.00017 3.14094 D31 3.14026 0.00000 0.00003 -0.00018 -0.00014 3.14011 D32 -0.00043 0.00000 -0.00005 -0.00002 -0.00007 -0.00050 D33 -1.26798 -0.00003 0.01243 -0.00241 0.01002 -1.25795 D34 1.87803 -0.00003 0.01232 -0.00233 0.00999 1.88803 D35 -1.83607 0.00004 0.00066 0.00129 0.00195 -1.83412 D36 -0.80960 -0.00002 -0.01977 -0.01026 -0.03003 -0.83963 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.060584 0.001800 NO RMS Displacement 0.012013 0.001200 NO Predicted change in Energy=-6.427378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.299109 -1.043094 0.661901 2 6 0 2.055371 -1.361018 1.069375 3 6 0 0.896656 -0.489848 0.805663 4 6 0 1.147981 0.761023 0.041227 5 6 0 2.539562 1.037553 -0.356668 6 6 0 3.549158 0.194032 -0.068257 7 1 0 -1.209575 -0.226606 1.087021 8 1 0 4.153640 -1.687335 0.859883 9 1 0 1.853427 -2.281015 1.617278 10 6 0 -0.323200 -0.832446 1.251455 11 6 0 0.167546 1.618699 -0.286431 12 1 0 2.711193 1.966267 -0.900355 13 1 0 4.576013 0.400458 -0.363877 14 1 0 0.333218 2.532009 -0.835363 15 8 0 -5.353609 0.889946 -1.062656 16 16 0 -4.099015 0.361963 -0.719965 17 8 0 -2.994054 0.697883 0.083337 18 1 0 -0.874359 1.465079 -0.021323 19 1 0 -0.522858 -1.732277 1.810617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346846 0.000000 3 C 2.469520 1.473466 0.000000 4 C 2.875313 2.526559 1.487349 0.000000 5 C 2.437926 2.832169 2.526481 1.473529 0.000000 6 C 1.458128 2.437988 2.875273 2.469639 1.346845 7 H 4.601696 3.456454 2.141184 2.761733 4.211694 8 H 1.088333 2.133800 3.470571 3.962151 3.392677 9 H 2.129599 1.089668 2.186872 3.497941 3.921752 10 C 3.676012 2.443387 1.343187 2.483580 3.778672 11 C 4.217957 3.778995 2.483997 1.343213 2.443180 12 H 3.441299 3.921831 3.497934 2.186966 1.089753 13 H 2.183242 3.392734 3.962087 3.470665 2.133793 14 H 4.880540 4.663635 3.484544 2.137438 2.707490 15 O 9.032179 8.031523 6.667852 6.595896 7.926055 16 S 7.656106 6.636781 5.292433 5.316919 6.682747 17 O 6.555122 5.541483 4.131595 4.142730 5.561464 18 H 4.916864 4.214233 2.764442 2.142304 3.456891 19 H 4.049932 2.708235 2.137424 3.484106 4.663422 6 7 8 9 10 6 C 0.000000 7 H 4.914992 0.000000 8 H 2.183205 5.563218 0.000000 9 H 3.441278 3.726091 2.493408 0.000000 10 C 4.217873 1.086159 4.574523 2.640054 0.000000 11 C 3.675946 2.681041 5.304041 4.655543 2.934968 12 H 2.129645 4.912309 4.304404 5.011352 4.655172 13 H 1.088316 5.997611 2.456597 4.304387 5.303926 14 H 4.049304 3.699422 5.939053 5.611745 4.013135 15 O 8.985120 4.800084 10.036250 8.317355 5.798858 16 S 7.677726 3.458392 8.648806 6.919509 4.423787 17 O 6.564333 2.246425 7.575079 5.892782 3.292395 18 H 4.602746 2.050022 5.999584 4.915186 2.683721 19 H 4.880794 1.806161 4.772374 2.446472 1.078064 11 12 13 14 15 11 C 0.000000 12 H 2.639669 0.000000 13 H 4.574351 2.493415 0.000000 14 H 1.078382 2.445211 4.771490 0.000000 15 O 5.622877 8.137926 9.966206 5.923515 0.000000 16 S 4.468879 6.998948 8.682418 4.936305 1.403641 17 O 3.313660 5.926744 7.589095 3.908806 2.630150 18 H 1.086023 3.725597 5.563929 1.805338 4.634526 19 H 4.012893 5.611389 5.939315 5.090993 6.202249 16 17 18 19 16 S 0.000000 17 O 1.406796 0.000000 18 H 3.478990 2.256690 0.000000 19 H 4.855778 3.872465 3.701708 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.942440 -0.701798 -0.365065 2 6 0 2.818753 -1.399876 -0.112068 3 6 0 1.538777 -0.740115 0.200144 4 6 0 1.524751 0.747165 0.203008 5 6 0 2.799937 1.431962 -0.073106 6 6 0 3.933834 0.756096 -0.340459 7 1 0 -0.519360 -1.039636 0.709090 8 1 0 4.887124 -1.191644 -0.593300 9 1 0 2.810172 -2.489431 -0.125215 10 6 0 0.447104 -1.474336 0.470922 11 6 0 0.412038 1.460288 0.442900 12 1 0 2.778338 2.521254 -0.049876 13 1 0 4.874222 1.264437 -0.544645 14 1 0 0.385643 2.538291 0.453888 15 8 0 -5.037363 0.263311 -0.255688 16 16 0 -3.692332 -0.132062 -0.324849 17 8 0 -2.528983 -0.066248 0.463417 18 1 0 -0.553882 1.009252 0.650293 19 1 0 0.440031 -2.552355 0.477858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8470872 0.3064956 0.2826068 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 307.8476520210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000613 -0.000057 0.000156 Ang= 0.07 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) = -0.155668701940E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9995 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 0.000003853 -0.000004538 -0.000007526 2 6 -0.000025423 0.000037940 -0.000007234 3 6 0.000046446 0.000046666 -0.000030374 4 6 0.000021804 -0.000021411 0.000008700 5 6 -0.000054310 -0.000027354 0.000021768 6 6 -0.000002037 0.000005746 0.000007615 7 1 -0.000003115 -0.000001933 0.000016979 8 1 -0.000000834 -0.000002729 0.000000225 9 1 0.000009160 -0.000011343 0.000017420 10 6 -0.000021064 -0.000044647 -0.000007589 11 6 0.000020784 0.000094895 -0.000082657 12 1 0.000005832 0.000006862 -0.000014326 13 1 -0.000000669 0.000002220 -0.000003170 14 1 -0.000002845 -0.000016635 -0.000002570 15 8 -0.000037246 0.000034740 -0.000029427 16 16 0.000037980 -0.000017625 0.000095486 17 8 -0.000019452 -0.000002308 -0.000133773 18 1 0.000025864 -0.000080233 0.000142243 19 1 -0.000004728 0.000001686 0.000008211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142243 RMS 0.000040390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000087656 RMS 0.000021965 Search for a local minimum. Step number 45 out of a maximum of 92 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 36 37 38 39 40 41 42 43 44 45 DE= -7.50D-07 DEPred=-6.43D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.58D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 -1 1 1 1 ITU= 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 ITU= 1 1 1 0 0 Eigenvalues --- 0.00014 0.00073 0.00181 0.00372 0.00652 Eigenvalues --- 0.01441 0.01630 0.01788 0.01874 0.01997 Eigenvalues --- 0.02036 0.02128 0.02265 0.02434 0.02565 Eigenvalues --- 0.03291 0.04088 0.04942 0.05529 0.08180 Eigenvalues --- 0.15037 0.15778 0.16000 0.16003 0.16007 Eigenvalues --- 0.16062 0.16247 0.18767 0.21968 0.22615 Eigenvalues --- 0.24518 0.24781 0.32412 0.34559 0.34758 Eigenvalues --- 0.34844 0.34881 0.35004 0.35337 0.35722 Eigenvalues --- 0.35817 0.35909 0.36435 0.37762 0.40490 Eigenvalues --- 0.52892 0.54965 0.58836 0.66023 0.91560 Eigenvalues --- 1.10163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.14761356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49017 -0.25145 -0.29045 0.07636 -0.02463 Iteration 1 RMS(Cart)= 0.02124057 RMS(Int)= 0.00020791 Iteration 2 RMS(Cart)= 0.00059069 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54517 -0.00001 -0.00003 0.00003 -0.00001 2.54516 R2 2.75546 -0.00001 0.00003 -0.00003 0.00000 2.75546 R3 2.05665 0.00000 0.00001 0.00000 0.00000 2.05665 R4 2.78445 -0.00002 0.00001 -0.00007 -0.00007 2.78438 R5 2.05917 0.00002 -0.00004 0.00006 0.00002 2.05919 R6 2.81068 -0.00001 0.00011 -0.00001 0.00010 2.81078 R7 2.53826 0.00004 0.00000 0.00000 0.00000 2.53825 R8 2.78457 -0.00005 -0.00002 -0.00005 -0.00007 2.78450 R9 2.53831 -0.00001 -0.00004 0.00010 0.00006 2.53837 R10 2.54517 -0.00001 -0.00003 0.00004 0.00000 2.54517 R11 2.05934 0.00001 -0.00005 0.00006 0.00001 2.05935 R12 2.05662 0.00000 0.00000 0.00001 0.00001 2.05663 R13 2.05254 0.00000 -0.00001 -0.00001 -0.00002 2.05253 R14 2.03725 0.00000 -0.00001 0.00000 -0.00001 2.03724 R15 2.03785 -0.00001 0.00002 -0.00005 -0.00003 2.03781 R16 2.05229 0.00002 -0.00005 0.00009 0.00004 2.05233 R17 2.65250 0.00005 -0.00011 0.00012 0.00002 2.65251 R18 2.65846 -0.00004 -0.00011 0.00000 -0.00010 2.65836 R19 4.26453 0.00001 0.00288 -0.00434 -0.00146 4.26306 A1 2.10613 -0.00001 0.00004 -0.00004 0.00000 2.10613 A2 2.12975 0.00000 0.00001 0.00001 0.00003 2.12978 A3 2.04730 0.00001 -0.00005 0.00002 -0.00003 2.04728 A4 2.13232 0.00001 -0.00004 0.00006 0.00002 2.13234 A5 2.12064 -0.00002 0.00010 -0.00010 0.00001 2.12065 A6 2.03022 0.00001 -0.00006 0.00004 -0.00002 2.03020 A7 2.04467 -0.00001 -0.00001 -0.00001 -0.00002 2.04465 A8 2.09899 -0.00004 0.00015 -0.00016 -0.00002 2.09898 A9 2.13951 0.00005 -0.00014 0.00017 0.00004 2.13955 A10 2.04450 0.00000 0.00002 -0.00002 0.00000 2.04451 A11 2.14009 0.00006 -0.00015 0.00009 -0.00006 2.14003 A12 2.09859 -0.00005 0.00013 -0.00007 0.00006 2.09864 A13 2.13241 0.00002 -0.00004 0.00005 0.00000 2.13242 A14 2.03017 0.00000 -0.00006 0.00003 -0.00003 2.03015 A15 2.12060 -0.00001 0.00010 -0.00008 0.00002 2.12062 A16 2.10604 -0.00001 0.00003 -0.00003 0.00000 2.10604 A17 2.04738 0.00001 -0.00005 0.00002 -0.00003 2.04735 A18 2.12976 0.00000 0.00002 0.00001 0.00003 2.12979 A19 2.15151 0.00001 -0.00012 0.00007 -0.00005 2.15146 A20 2.15704 0.00000 -0.00005 -0.00001 -0.00006 2.15698 A21 1.97464 -0.00001 0.00017 -0.00007 0.00010 1.97474 A22 2.15654 -0.00001 -0.00007 0.00013 0.00006 2.15660 A23 2.15364 0.00002 0.00003 -0.00019 -0.00016 2.15347 A24 1.97300 -0.00001 0.00004 0.00006 0.00011 1.97311 A25 2.42133 -0.00001 0.00055 -0.00039 0.00016 2.42149 A26 2.48563 0.00009 0.01194 0.00230 0.01424 2.49987 A27 2.85975 -0.00003 0.01094 0.00371 0.01465 2.87440 D1 -0.00116 0.00000 -0.00016 0.00017 0.00001 -0.00115 D2 -3.13979 0.00001 -0.00019 0.00016 -0.00003 -3.13982 D3 3.13923 0.00000 -0.00015 0.00016 0.00001 3.13924 D4 0.00060 0.00000 -0.00018 0.00015 -0.00003 0.00057 D5 -0.00784 0.00000 -0.00005 0.00008 0.00003 -0.00781 D6 3.13282 0.00000 0.00002 0.00000 0.00003 3.13284 D7 3.13490 0.00000 -0.00006 0.00009 0.00003 3.13493 D8 -0.00763 0.00000 0.00001 0.00001 0.00003 -0.00760 D9 0.01838 -0.00001 0.00042 -0.00047 -0.00006 0.01833 D10 -3.11985 0.00000 0.00046 -0.00048 -0.00002 -3.11987 D11 -3.12602 -0.00001 0.00045 -0.00047 -0.00002 -3.12605 D12 0.01893 0.00000 0.00049 -0.00048 0.00001 0.01894 D13 -0.02625 0.00001 -0.00046 0.00053 0.00006 -0.02619 D14 3.11457 0.00001 -0.00052 0.00053 0.00001 3.11457 D15 3.11190 0.00000 -0.00051 0.00054 0.00003 3.11193 D16 -0.03047 0.00001 -0.00056 0.00054 -0.00003 -0.03050 D17 3.13923 -0.00001 0.00002 -0.00029 -0.00027 3.13896 D18 0.00158 0.00000 -0.00019 0.00002 -0.00018 0.00140 D19 0.00119 -0.00001 0.00007 -0.00030 -0.00023 0.00095 D20 -3.13647 0.00001 -0.00015 0.00001 -0.00014 -3.13661 D21 0.01885 0.00000 0.00029 -0.00032 -0.00003 0.01881 D22 -3.12290 0.00000 0.00022 -0.00028 -0.00006 -3.12296 D23 -3.12200 -0.00001 0.00034 -0.00032 0.00003 -3.12197 D24 0.01944 -0.00001 0.00027 -0.00027 0.00000 0.01944 D25 3.13570 -0.00001 0.00005 0.00032 0.00038 3.13608 D26 -0.00104 -0.00002 -0.00003 0.00016 0.00013 -0.00091 D27 -0.00668 -0.00001 -0.00001 0.00032 0.00031 -0.00637 D28 3.13976 -0.00001 -0.00009 0.00016 0.00007 3.13983 D29 -0.00164 0.00000 -0.00002 0.00001 -0.00002 -0.00166 D30 3.14094 0.00000 -0.00010 0.00009 -0.00001 3.14092 D31 3.14011 0.00000 0.00005 -0.00004 0.00002 3.14013 D32 -0.00050 0.00000 -0.00003 0.00004 0.00002 -0.00048 D33 -1.25795 -0.00004 0.01192 -0.00146 0.01046 -1.24750 D34 1.88803 -0.00004 0.01184 -0.00161 0.01023 1.89826 D35 -1.83412 0.00004 0.00435 0.00321 0.00757 -1.82656 D36 -0.83963 -0.00001 -0.03530 -0.00813 -0.04343 -0.88307 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.099327 0.001800 NO RMS Displacement 0.021771 0.001200 NO Predicted change in Energy=-5.232447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.305085 -1.036896 0.675246 2 6 0 2.059496 -1.359704 1.073100 3 6 0 0.899070 -0.494331 0.798256 4 6 0 1.151033 0.756324 0.033574 5 6 0 2.544535 1.038410 -0.353417 6 6 0 3.555529 0.199997 -0.055169 7 1 0 -1.210501 -0.240054 1.062015 8 1 0 4.160884 -1.676869 0.881435 9 1 0 1.857210 -2.279612 1.621048 10 6 0 -0.322831 -0.841682 1.234666 11 6 0 0.169379 1.608913 -0.303709 12 1 0 2.716398 1.966889 -0.897444 13 1 0 4.583843 0.410492 -0.342753 14 1 0 0.335260 2.521814 -0.853223 15 8 0 -5.382443 0.919352 -1.010094 16 16 0 -4.123692 0.376639 -0.708030 17 8 0 -2.995197 0.692184 0.070335 18 1 0 -0.873917 1.450887 -0.046689 19 1 0 -0.522938 -1.741480 1.793715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346842 0.000000 3 C 2.469497 1.473431 0.000000 4 C 2.875294 2.526558 1.487401 0.000000 5 C 2.437925 2.832166 2.526500 1.473493 0.000000 6 C 1.458126 2.437985 2.875274 2.469611 1.346847 7 H 4.601637 3.456388 2.141148 2.761757 4.211676 8 H 1.088335 2.133814 3.470554 3.962133 3.392666 9 H 2.129607 1.089678 2.186835 3.497952 3.921760 10 C 3.675980 2.443345 1.343186 2.483651 3.778696 11 C 4.217975 3.778999 2.484032 1.343247 2.443217 12 H 3.441312 3.921834 3.497954 2.186922 1.089759 13 H 2.183226 3.392721 3.962089 3.470649 2.133816 14 H 4.880624 4.663678 3.484594 2.137487 2.707617 15 O 9.063135 8.057063 6.687753 6.618318 7.955022 16 S 7.687539 6.664768 5.315602 5.340118 6.710361 17 O 6.561188 5.546685 4.135578 4.146890 5.566693 18 H 4.916738 4.214056 2.764288 2.142261 3.456882 19 H 4.049836 2.708137 2.137388 3.484150 4.663406 6 7 8 9 10 6 C 0.000000 7 H 4.914956 0.000000 8 H 2.183188 5.563167 0.000000 9 H 3.441287 3.726012 2.493440 0.000000 10 C 4.217872 1.086150 4.574496 2.639983 0.000000 11 C 3.675980 2.681036 5.304059 4.655544 2.935011 12 H 2.129665 4.912292 4.304407 5.011365 4.655199 13 H 1.088320 5.997583 2.456543 4.304381 5.303926 14 H 4.049427 3.699382 5.939140 5.611777 4.013162 15 O 9.017577 4.800309 10.069426 8.340795 5.808603 16 S 7.708947 3.464110 8.682022 6.946327 4.439023 17 O 6.570390 2.244468 7.581543 5.897638 3.293927 18 H 4.602694 2.049829 5.999458 4.914980 2.683550 19 H 4.880738 1.806213 4.772277 2.446325 1.078060 11 12 13 14 15 11 C 0.000000 12 H 2.639692 0.000000 13 H 4.574410 2.493472 0.000000 14 H 1.078364 2.445346 4.771658 0.000000 15 O 5.638901 8.167083 10.001556 5.940085 0.000000 16 S 4.484689 7.025069 8.715258 4.950263 1.403650 17 O 3.315848 5.931593 7.595514 3.910556 2.630185 18 H 1.086047 3.725641 5.563921 1.805405 4.640850 19 H 4.012932 5.611384 5.939250 5.091017 6.209360 16 17 18 19 16 S 0.000000 17 O 1.406741 0.000000 18 H 3.486032 2.255916 0.000000 19 H 4.869351 3.873606 3.701551 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.955051 -0.703672 -0.344189 2 6 0 2.827839 -1.400676 -0.104271 3 6 0 1.544508 -0.739698 0.190970 4 6 0 1.531437 0.747646 0.191618 5 6 0 2.810387 1.431223 -0.069515 6 6 0 3.947091 0.754261 -0.321752 7 1 0 -0.519939 -1.037215 0.674769 8 1 0 4.902209 -1.194415 -0.559908 9 1 0 2.818701 -2.490252 -0.116008 10 6 0 0.449076 -1.472878 0.449089 11 6 0 0.416211 1.461769 0.416591 12 1 0 2.789180 2.520566 -0.048103 13 1 0 4.890302 1.261687 -0.514914 14 1 0 0.390205 2.539783 0.425464 15 8 0 -5.056121 0.256791 -0.214930 16 16 0 -3.711003 -0.129750 -0.322062 17 8 0 -2.528011 -0.063359 0.436254 18 1 0 -0.552428 1.011413 0.612589 19 1 0 0.441269 -2.550879 0.457269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8796326 0.3046229 0.2807253 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 307.7054453837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000341 -0.000101 0.000066 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155674834656E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9995 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 0.000015570 -0.000004365 -0.000008157 2 6 -0.000013528 0.000016739 -0.000003489 3 6 0.000041781 0.000092698 -0.000047286 4 6 -0.000036804 -0.000027885 0.000020164 5 6 -0.000041374 -0.000020080 0.000013128 6 6 0.000004342 0.000006632 0.000007933 7 1 -0.000008835 -0.000000356 0.000010926 8 1 -0.000005754 -0.000002308 0.000000080 9 1 0.000012759 -0.000008878 0.000014462 10 6 -0.000011211 -0.000041079 0.000002048 11 6 0.000042337 0.000055326 -0.000074587 12 1 0.000008732 0.000002416 -0.000012851 13 1 -0.000006794 0.000003513 -0.000003646 14 1 0.000000712 -0.000016662 0.000004351 15 8 -0.000015349 0.000023483 -0.000023858 16 16 -0.000000980 -0.000014065 0.000071159 17 8 -0.000005263 0.000008272 -0.000114877 18 1 0.000029416 -0.000075740 0.000140452 19 1 -0.000009758 0.000002338 0.000004047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140452 RMS 0.000037045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000073709 RMS 0.000021507 Search for a local minimum. Step number 46 out of a maximum of 92 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 36 37 38 39 40 41 42 43 44 45 46 DE= -6.13D-07 DEPred=-5.23D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.08D-02 DXMaxT set to 1.50D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 -1 1 1 ITU= 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00017 0.00063 0.00138 0.00363 0.00588 Eigenvalues --- 0.01311 0.01590 0.01714 0.01851 0.01990 Eigenvalues --- 0.02016 0.02128 0.02261 0.02429 0.02506 Eigenvalues --- 0.03261 0.03830 0.04764 0.05482 0.08169 Eigenvalues --- 0.15175 0.15799 0.16000 0.16005 0.16007 Eigenvalues --- 0.16083 0.16274 0.18879 0.21967 0.22614 Eigenvalues --- 0.24516 0.24764 0.33096 0.34560 0.34770 Eigenvalues --- 0.34848 0.34991 0.35051 0.35295 0.35812 Eigenvalues --- 0.35850 0.35929 0.36363 0.37948 0.40050 Eigenvalues --- 0.52894 0.54994 0.58862 0.67583 0.91618 Eigenvalues --- 1.09601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.06609283D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58976 -0.26840 -0.25800 -0.25260 0.18925 Iteration 1 RMS(Cart)= 0.01478575 RMS(Int)= 0.00009664 Iteration 2 RMS(Cart)= 0.00020038 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54516 0.00000 -0.00002 0.00002 0.00000 2.54516 R2 2.75546 -0.00002 0.00003 -0.00004 -0.00001 2.75545 R3 2.05665 0.00000 0.00000 0.00001 0.00000 2.05666 R4 2.78438 0.00001 -0.00005 0.00004 -0.00001 2.78437 R5 2.05919 0.00001 0.00004 -0.00002 0.00002 2.05922 R6 2.81078 -0.00005 0.00002 0.00002 0.00004 2.81082 R7 2.53825 0.00004 0.00004 -0.00001 0.00003 2.53828 R8 2.78450 -0.00003 -0.00010 0.00004 -0.00006 2.78444 R9 2.53837 -0.00005 -0.00001 0.00001 0.00000 2.53837 R10 2.54517 -0.00001 -0.00002 0.00002 -0.00001 2.54517 R11 2.05935 0.00001 0.00002 -0.00002 0.00000 2.05935 R12 2.05663 0.00000 0.00000 0.00001 0.00001 2.05664 R13 2.05253 0.00001 -0.00003 0.00002 -0.00001 2.05252 R14 2.03724 0.00000 0.00003 -0.00003 0.00000 2.03724 R15 2.03781 -0.00002 -0.00003 -0.00004 -0.00007 2.03774 R16 2.05233 0.00002 -0.00002 0.00008 0.00006 2.05239 R17 2.65251 0.00003 0.00001 0.00010 0.00011 2.65262 R18 2.65836 -0.00002 -0.00006 -0.00007 -0.00013 2.65823 R19 4.26306 0.00001 0.00118 0.00090 0.00209 4.26515 A1 2.10613 -0.00001 0.00000 0.00000 0.00000 2.10613 A2 2.12978 0.00000 0.00001 0.00002 0.00003 2.12980 A3 2.04728 0.00001 0.00000 -0.00002 -0.00002 2.04726 A4 2.13234 0.00001 0.00001 0.00001 0.00003 2.13236 A5 2.12065 -0.00002 -0.00002 0.00000 -0.00002 2.12063 A6 2.03020 0.00001 0.00001 -0.00002 -0.00001 2.03019 A7 2.04465 -0.00001 -0.00002 0.00001 -0.00001 2.04464 A8 2.09898 -0.00003 -0.00002 0.00006 0.00005 2.09903 A9 2.13955 0.00004 0.00004 -0.00007 -0.00003 2.13951 A10 2.04451 0.00000 0.00005 -0.00001 0.00004 2.04455 A11 2.14003 0.00006 -0.00011 -0.00003 -0.00014 2.13989 A12 2.09864 -0.00006 0.00006 0.00004 0.00010 2.09874 A13 2.13242 0.00002 -0.00001 0.00001 0.00001 2.13242 A14 2.03015 0.00000 0.00001 -0.00003 -0.00002 2.03013 A15 2.12062 -0.00002 0.00000 0.00001 0.00001 2.12064 A16 2.10604 -0.00001 0.00000 0.00001 0.00001 2.10605 A17 2.04735 0.00001 0.00000 -0.00002 -0.00003 2.04733 A18 2.12979 0.00000 0.00001 0.00001 0.00002 2.12981 A19 2.15146 0.00001 0.00004 -0.00008 -0.00004 2.15142 A20 2.15698 0.00001 -0.00002 -0.00001 -0.00003 2.15694 A21 1.97474 -0.00001 -0.00001 0.00009 0.00007 1.97481 A22 2.15660 -0.00003 0.00015 -0.00009 0.00006 2.15666 A23 2.15347 0.00004 -0.00024 -0.00005 -0.00029 2.15319 A24 1.97311 -0.00002 0.00009 0.00014 0.00023 1.97333 A25 2.42149 0.00000 0.00010 -0.00023 -0.00012 2.42137 A26 2.49987 0.00007 0.00885 0.00006 0.00891 2.50877 A27 2.87440 -0.00003 0.00818 -0.00164 0.00653 2.88094 D1 -0.00115 0.00000 0.00009 0.00018 0.00027 -0.00089 D2 -3.13982 0.00000 -0.00009 0.00016 0.00007 -3.13975 D3 3.13924 0.00000 0.00008 0.00023 0.00031 3.13955 D4 0.00057 0.00000 -0.00010 0.00021 0.00012 0.00069 D5 -0.00781 0.00000 0.00053 0.00037 0.00091 -0.00690 D6 3.13284 0.00000 0.00054 0.00035 0.00089 3.13373 D7 3.13493 0.00000 0.00054 0.00032 0.00086 3.13580 D8 -0.00760 0.00000 0.00055 0.00030 0.00085 -0.00675 D9 0.01833 0.00000 -0.00123 -0.00115 -0.00238 0.01595 D10 -3.11987 0.00000 -0.00139 -0.00133 -0.00272 -3.12259 D11 -3.12605 -0.00001 -0.00106 -0.00113 -0.00219 -3.12824 D12 0.01894 0.00000 -0.00122 -0.00131 -0.00253 0.01640 D13 -0.02619 0.00000 0.00172 0.00155 0.00327 -0.02292 D14 3.11457 0.00001 0.00177 0.00167 0.00344 3.11801 D15 3.11193 0.00000 0.00189 0.00174 0.00362 3.11555 D16 -0.03050 0.00001 0.00193 0.00185 0.00379 -0.02671 D17 3.13896 -0.00001 0.00004 0.00001 0.00005 3.13902 D18 0.00140 0.00000 0.00002 0.00008 0.00010 0.00151 D19 0.00095 -0.00001 -0.00012 -0.00019 -0.00031 0.00064 D20 -3.13661 0.00000 -0.00015 -0.00011 -0.00026 -3.13687 D21 0.01881 0.00000 -0.00121 -0.00109 -0.00230 0.01652 D22 -3.12296 0.00000 -0.00111 -0.00103 -0.00214 -3.12510 D23 -3.12197 -0.00001 -0.00125 -0.00121 -0.00246 -3.12443 D24 0.01944 -0.00001 -0.00116 -0.00115 -0.00230 0.01714 D25 3.13608 -0.00002 0.00040 -0.00006 0.00034 3.13642 D26 -0.00091 -0.00002 0.00026 -0.00007 0.00019 -0.00072 D27 -0.00637 -0.00001 0.00045 0.00006 0.00051 -0.00586 D28 3.13983 -0.00002 0.00031 0.00006 0.00036 3.14019 D29 -0.00166 0.00000 0.00007 0.00012 0.00019 -0.00147 D30 3.14092 0.00000 0.00006 0.00014 0.00021 3.14113 D31 3.14013 0.00000 -0.00003 0.00005 0.00002 3.14015 D32 -0.00048 0.00000 -0.00004 0.00008 0.00004 -0.00044 D33 -1.24750 -0.00004 0.00725 -0.00390 0.00335 -1.24415 D34 1.89826 -0.00004 0.00712 -0.00391 0.00321 1.90147 D35 -1.82656 0.00004 0.00436 0.00096 0.00532 -1.82123 D36 -0.88307 -0.00001 -0.03481 0.00571 -0.02910 -0.91216 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.067914 0.001800 NO RMS Displacement 0.014927 0.001200 NO Predicted change in Energy=-3.873695D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.309307 -1.031922 0.685290 2 6 0 2.062691 -1.357855 1.077335 3 6 0 0.900731 -0.497537 0.793292 4 6 0 1.152964 0.753083 0.028598 5 6 0 2.547351 1.038133 -0.352871 6 6 0 3.559446 0.203628 -0.047493 7 1 0 -1.211666 -0.251503 1.041695 8 1 0 4.166189 -1.668299 0.898022 9 1 0 1.860627 -2.276789 1.627021 10 6 0 -0.322845 -0.849346 1.221401 11 6 0 0.170639 1.603087 -0.313222 12 1 0 2.718958 1.965563 -0.898768 13 1 0 4.588474 0.416391 -0.330847 14 1 0 0.336420 2.515775 -0.863044 15 8 0 -5.400601 0.940768 -0.974156 16 16 0 -4.139536 0.387816 -0.701482 17 8 0 -2.996490 0.686953 0.061859 18 1 0 -0.873215 1.442615 -0.059886 19 1 0 -0.523241 -1.749287 1.780118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346842 0.000000 3 C 2.469508 1.473424 0.000000 4 C 2.875291 2.526561 1.487424 0.000000 5 C 2.437925 2.832162 2.526525 1.473461 0.000000 6 C 1.458123 2.437979 2.875294 2.469585 1.346845 7 H 4.601660 3.456400 2.141135 2.761708 4.211673 8 H 1.088337 2.133830 3.470571 3.962135 3.392660 9 H 2.129607 1.089691 2.186834 3.497981 3.921769 10 C 3.676041 2.443382 1.343200 2.483661 3.778748 11 C 4.218000 3.778979 2.483954 1.343245 2.443257 12 H 3.441317 3.921833 3.497982 2.186882 1.089761 13 H 2.183212 3.392714 3.962121 3.470633 2.133830 14 H 4.880732 4.663699 3.484530 2.137488 2.707752 15 O 9.083378 8.074219 6.700700 6.632492 7.972792 16 S 7.708699 6.684248 5.331275 5.355090 6.727474 17 O 6.565536 5.550472 4.138399 4.150114 5.570413 18 H 4.916514 4.213721 2.763872 2.142122 3.456837 19 H 4.049899 2.708167 2.137382 3.484156 4.663463 6 7 8 9 10 6 C 0.000000 7 H 4.914976 0.000000 8 H 2.183173 5.563207 0.000000 9 H 3.441287 3.726040 2.493454 0.000000 10 C 4.217941 1.086146 4.574569 2.640013 0.000000 11 C 3.676018 2.680685 5.304101 4.655538 2.934795 12 H 2.129672 4.912289 4.304403 5.011377 4.655255 13 H 1.088327 5.997631 2.456497 4.304372 5.304019 14 H 4.049574 3.698977 5.939273 5.611801 4.012927 15 O 9.037949 4.799202 10.091370 8.357286 5.814515 16 S 7.728903 3.466961 8.704658 6.965917 4.449177 17 O 6.574637 2.241958 7.586194 5.901278 3.294409 18 H 4.602578 2.048918 5.999247 4.914623 2.682851 19 H 4.880817 1.806254 4.772358 2.446329 1.078061 11 12 13 14 15 11 C 0.000000 12 H 2.639732 0.000000 13 H 4.574475 2.493503 0.000000 14 H 1.078327 2.445506 4.771856 0.000000 15 O 5.649267 8.184322 10.023494 5.950328 0.000000 16 S 4.495024 7.040394 8.735922 4.958679 1.403707 17 O 3.318236 5.934980 7.599941 3.912585 2.630114 18 H 1.086077 3.725709 5.563866 1.805534 4.645962 19 H 4.012723 5.611452 5.939358 5.090783 6.213779 16 17 18 19 16 S 0.000000 17 O 1.406672 0.000000 18 H 3.491861 2.257020 0.000000 19 H 4.878845 3.873582 3.700855 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.963776 -0.704162 -0.328992 2 6 0 2.834658 -1.400919 -0.097464 3 6 0 1.548511 -0.739645 0.184527 4 6 0 1.535647 0.747723 0.184350 5 6 0 2.816384 1.431035 -0.068405 6 6 0 3.955238 0.753813 -0.310008 7 1 0 -0.520849 -1.036553 0.647189 8 1 0 4.912941 -1.195119 -0.535206 9 1 0 2.825937 -2.490535 -0.106693 10 6 0 0.450308 -1.472524 0.431559 11 6 0 0.418956 1.461950 0.401582 12 1 0 2.794700 2.520420 -0.049712 13 1 0 4.899841 1.261043 -0.496820 14 1 0 0.392773 2.539929 0.409488 15 8 0 -5.067949 0.252543 -0.186146 16 16 0 -3.723290 -0.127114 -0.320852 17 8 0 -2.527670 -0.063774 0.417529 18 1 0 -0.550830 1.011389 0.591509 19 1 0 0.442215 -2.550523 0.439930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9009192 0.3034045 0.2795099 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 307.6123284128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000061 0.000012 Ang= -0.01 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) = -0.155680279342E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9995 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 0.000018737 -0.000003772 -0.000008181 2 6 -0.000017209 0.000006178 0.000000765 3 6 0.000037346 0.000099293 -0.000050213 4 6 -0.000049397 -0.000050642 0.000034143 5 6 -0.000034096 -0.000010318 0.000006331 6 6 0.000014355 0.000003833 0.000005762 7 1 -0.000016573 0.000000753 0.000009562 8 1 -0.000009829 -0.000000579 0.000003014 9 1 0.000012486 -0.000005890 0.000008104 10 6 0.000023829 -0.000048082 0.000011661 11 6 0.000025094 0.000042240 -0.000070904 12 1 0.000011231 0.000001534 -0.000010672 13 1 -0.000012372 0.000003939 -0.000004299 14 1 -0.000001253 -0.000006961 0.000005060 15 8 0.000031997 -0.000003055 -0.000016865 16 16 -0.000099652 0.000002521 0.000029490 17 8 0.000046931 0.000024637 -0.000082830 18 1 0.000030271 -0.000061376 0.000127215 19 1 -0.000011898 0.000005747 0.000002859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127215 RMS 0.000036709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000107082 RMS 0.000027459 Search for a local minimum. Step number 47 out of a maximum of 92 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 36 37 38 39 40 41 42 43 44 45 46 47 DE= -5.44D-07 DEPred=-3.87D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.35D-02 DXMaxT set to 1.50D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 -1 1 ITU= 1 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00016 0.00064 0.00124 0.00365 0.00480 Eigenvalues --- 0.01109 0.01560 0.01688 0.01846 0.01985 Eigenvalues --- 0.02011 0.02127 0.02258 0.02415 0.02469 Eigenvalues --- 0.03206 0.03599 0.04670 0.05492 0.08071 Eigenvalues --- 0.15239 0.15791 0.16000 0.16006 0.16012 Eigenvalues --- 0.16083 0.16272 0.18938 0.21968 0.22607 Eigenvalues --- 0.24513 0.24779 0.34011 0.34616 0.34780 Eigenvalues --- 0.34856 0.34984 0.35100 0.35415 0.35839 Eigenvalues --- 0.35907 0.36037 0.36317 0.38289 0.41938 Eigenvalues --- 0.52894 0.55025 0.58727 0.67902 0.92232 Eigenvalues --- 1.11592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.40669286D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.33713 -0.96724 -0.89515 0.40702 0.11824 Iteration 1 RMS(Cart)= 0.01520052 RMS(Int)= 0.00009787 Iteration 2 RMS(Cart)= 0.00019463 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54516 0.00000 0.00002 -0.00002 0.00000 2.54516 R2 2.75545 -0.00002 -0.00004 0.00004 0.00000 2.75546 R3 2.05666 -0.00001 0.00000 0.00000 0.00000 2.05666 R4 2.78437 0.00001 -0.00004 -0.00001 -0.00004 2.78432 R5 2.05922 0.00001 0.00007 -0.00003 0.00004 2.05926 R6 2.81082 -0.00005 -0.00004 0.00005 0.00000 2.81083 R7 2.53828 0.00002 0.00007 -0.00002 0.00005 2.53833 R8 2.78444 -0.00001 -0.00013 0.00007 -0.00006 2.78438 R9 2.53837 -0.00002 -0.00001 0.00004 0.00004 2.53840 R10 2.54517 -0.00001 0.00000 -0.00001 0.00000 2.54516 R11 2.05935 0.00001 0.00004 -0.00002 0.00002 2.05937 R12 2.05664 -0.00001 0.00001 0.00000 0.00001 2.05665 R13 2.05252 0.00001 -0.00001 0.00000 -0.00001 2.05251 R14 2.03724 0.00000 0.00001 -0.00002 -0.00001 2.03723 R15 2.03774 -0.00001 -0.00012 0.00002 -0.00011 2.03764 R16 2.05239 0.00001 0.00012 0.00002 0.00013 2.05252 R17 2.65262 -0.00003 0.00021 -0.00002 0.00019 2.65281 R18 2.65823 0.00005 -0.00012 -0.00006 -0.00018 2.65805 R19 4.26515 0.00001 0.00024 -0.00114 -0.00089 4.26426 A1 2.10613 -0.00001 -0.00004 0.00002 -0.00002 2.10611 A2 2.12980 0.00000 0.00003 -0.00003 0.00000 2.12980 A3 2.04726 0.00002 0.00002 0.00000 0.00002 2.04727 A4 2.13236 0.00001 0.00007 -0.00002 0.00005 2.13241 A5 2.12063 -0.00002 -0.00012 0.00005 -0.00006 2.12057 A6 2.03019 0.00001 0.00005 -0.00003 0.00002 2.03021 A7 2.04464 0.00000 -0.00003 0.00003 0.00000 2.04464 A8 2.09903 -0.00005 -0.00006 0.00004 -0.00002 2.09901 A9 2.13951 0.00005 0.00009 -0.00007 0.00002 2.13953 A10 2.04455 -0.00001 0.00005 -0.00001 0.00004 2.04459 A11 2.13989 0.00011 -0.00007 -0.00003 -0.00009 2.13980 A12 2.09874 -0.00009 0.00002 0.00003 0.00005 2.09879 A13 2.13242 0.00002 0.00005 -0.00002 0.00003 2.13245 A14 2.03013 0.00000 0.00001 0.00000 0.00001 2.03014 A15 2.12064 -0.00002 -0.00006 0.00002 -0.00004 2.12060 A16 2.10605 -0.00001 -0.00002 0.00001 -0.00001 2.10604 A17 2.04733 0.00001 0.00001 0.00000 0.00001 2.04734 A18 2.12981 0.00000 0.00001 -0.00002 -0.00001 2.12980 A19 2.15142 0.00001 0.00003 -0.00010 -0.00007 2.15135 A20 2.15694 0.00001 -0.00002 0.00001 -0.00001 2.15694 A21 1.97481 -0.00002 -0.00001 0.00009 0.00008 1.97489 A22 2.15666 -0.00005 0.00014 -0.00003 0.00010 2.15676 A23 2.15319 0.00009 -0.00044 0.00004 -0.00040 2.15278 A24 1.97333 -0.00005 0.00031 -0.00001 0.00030 1.97363 A25 2.42137 0.00002 -0.00044 0.00013 -0.00032 2.42105 A26 2.50877 0.00007 0.00865 0.00115 0.00979 2.51857 A27 2.88094 -0.00003 0.00708 -0.00189 0.00519 2.88612 D1 -0.00089 0.00000 0.00043 0.00006 0.00049 -0.00040 D2 -3.13975 0.00000 0.00021 -0.00003 0.00018 -3.13957 D3 3.13955 0.00000 0.00048 0.00009 0.00057 3.14011 D4 0.00069 0.00000 0.00026 0.00000 0.00026 0.00094 D5 -0.00690 0.00000 0.00109 0.00030 0.00139 -0.00551 D6 3.13373 0.00000 0.00105 0.00022 0.00128 3.13501 D7 3.13580 0.00000 0.00104 0.00027 0.00131 3.13711 D8 -0.00675 0.00000 0.00100 0.00019 0.00120 -0.00556 D9 0.01595 0.00000 -0.00307 -0.00071 -0.00378 0.01217 D10 -3.12259 0.00000 -0.00353 -0.00077 -0.00431 -3.12690 D11 -3.12824 0.00000 -0.00286 -0.00063 -0.00349 -3.13173 D12 0.01640 0.00000 -0.00332 -0.00069 -0.00401 0.01239 D13 -0.02292 0.00000 0.00414 0.00100 0.00514 -0.01778 D14 3.11801 0.00000 0.00434 0.00104 0.00538 3.12340 D15 3.11555 0.00000 0.00462 0.00106 0.00568 3.12123 D16 -0.02671 0.00000 0.00482 0.00110 0.00592 -0.02079 D17 3.13902 -0.00001 -0.00004 0.00013 0.00009 3.13911 D18 0.00151 0.00000 0.00018 0.00003 0.00022 0.00172 D19 0.00064 0.00000 -0.00053 0.00007 -0.00046 0.00018 D20 -3.13687 0.00000 -0.00030 -0.00003 -0.00033 -3.13720 D21 0.01652 0.00000 -0.00288 -0.00070 -0.00358 0.01293 D22 -3.12510 0.00000 -0.00270 -0.00058 -0.00328 -3.12838 D23 -3.12443 0.00000 -0.00308 -0.00074 -0.00382 -3.12825 D24 0.01714 -0.00001 -0.00289 -0.00062 -0.00352 0.01362 D25 3.13642 -0.00002 0.00052 -0.00011 0.00041 3.13683 D26 -0.00072 -0.00003 0.00027 -0.00004 0.00023 -0.00049 D27 -0.00586 -0.00002 0.00073 -0.00007 0.00066 -0.00520 D28 3.14019 -0.00002 0.00048 0.00000 0.00048 3.14067 D29 -0.00147 0.00000 0.00024 0.00004 0.00028 -0.00119 D30 3.14113 0.00000 0.00027 0.00012 0.00040 3.14153 D31 3.14015 0.00000 0.00004 -0.00008 -0.00004 3.14011 D32 -0.00044 0.00000 0.00008 0.00000 0.00008 -0.00036 D33 -1.24415 -0.00004 0.00002 -0.00432 -0.00430 -1.24845 D34 1.90147 -0.00004 -0.00021 -0.00425 -0.00446 1.89701 D35 -1.82123 0.00004 0.00689 0.00168 0.00857 -1.81266 D36 -0.91216 0.00000 -0.02973 0.00705 -0.02268 -0.93485 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.064814 0.001800 NO RMS Displacement 0.015284 0.001200 NO Predicted change in Energy=-4.169736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.313876 -1.026077 0.695887 2 6 0 2.066567 -1.355438 1.082828 3 6 0 0.902524 -0.501390 0.788688 4 6 0 1.154262 0.749241 0.023844 5 6 0 2.549134 1.037300 -0.353447 6 6 0 3.562798 0.207428 -0.040749 7 1 0 -1.212958 -0.265827 1.020250 8 1 0 4.172195 -1.658111 0.915649 9 1 0 1.865451 -2.272846 1.635446 10 6 0 -0.322566 -0.858928 1.207709 11 6 0 0.170984 1.596770 -0.321440 12 1 0 2.719849 1.963179 -0.902275 13 1 0 4.592250 0.422620 -0.320737 14 1 0 0.336117 2.509242 -0.871707 15 8 0 -5.416313 0.965974 -0.939858 16 16 0 -4.154711 0.400907 -0.695452 17 8 0 -2.997403 0.682535 0.052736 18 1 0 -0.873168 1.433809 -0.070634 19 1 0 -0.522686 -1.759112 1.766124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346842 0.000000 3 C 2.469519 1.473401 0.000000 4 C 2.875295 2.526543 1.487426 0.000000 5 C 2.437920 2.832129 2.526532 1.473429 0.000000 6 C 1.458125 2.437968 2.875317 2.469571 1.346842 7 H 4.601675 3.456364 2.141115 2.761687 4.211712 8 H 1.088336 2.133829 3.470572 3.962143 3.392665 9 H 2.129587 1.089712 2.186843 3.498008 3.921758 10 C 3.676087 2.443374 1.343227 2.483699 3.778829 11 C 4.218061 3.778986 2.483910 1.343265 2.443281 12 H 3.441313 3.921815 3.498018 2.186871 1.089774 13 H 2.183228 3.392722 3.962158 3.470616 2.133829 14 H 4.880868 4.663734 3.484485 2.137517 2.707886 15 O 9.102754 8.091582 6.713325 6.644408 7.987322 16 S 7.729935 6.704575 5.347190 5.368791 6.742662 17 O 6.570025 5.555017 4.141586 4.152301 5.572693 18 H 4.916292 4.213362 2.763424 2.141969 3.456783 19 H 4.049932 2.708150 2.137397 3.484182 4.663537 6 7 8 9 10 6 C 0.000000 7 H 4.915032 0.000000 8 H 2.183185 5.563206 0.000000 9 H 3.441276 3.726015 2.493406 0.000000 10 C 4.218035 1.086142 4.574590 2.639989 0.000000 11 C 3.676066 2.680428 5.304179 4.655593 2.934678 12 H 2.129660 4.912387 4.304404 5.011380 4.655385 13 H 1.088334 5.997720 2.456530 4.304373 5.304143 14 H 4.049729 3.698668 5.939441 5.611866 4.012779 15 O 9.055840 4.798704 10.112774 8.375335 5.821388 16 S 7.747646 3.470170 8.727689 6.987445 4.460329 17 O 6.578047 2.240473 7.591203 5.906487 3.296182 18 H 4.602467 2.047987 5.999034 4.914268 2.682157 19 H 4.880907 1.806295 4.772359 2.446261 1.078057 11 12 13 14 15 11 C 0.000000 12 H 2.639761 0.000000 13 H 4.574518 2.493470 0.000000 14 H 1.078271 2.445669 4.772025 0.000000 15 O 5.656699 8.197132 10.042404 5.956238 0.000000 16 S 4.503511 7.052875 8.755010 4.964240 1.403807 17 O 3.318811 5.936250 7.603280 3.912008 2.629963 18 H 1.086146 3.725806 5.563798 1.805725 4.649149 19 H 4.012611 5.611580 5.939487 5.090632 6.220613 16 17 18 19 16 S 0.000000 17 O 1.406578 0.000000 18 H 3.496542 2.256547 0.000000 19 H 4.890465 3.875766 3.700171 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.972969 -0.702722 -0.313129 2 6 0 2.842757 -1.400435 -0.089977 3 6 0 1.553001 -0.740272 0.177653 4 6 0 1.538874 0.747087 0.177339 5 6 0 2.820471 1.431518 -0.067728 6 6 0 3.962164 0.755290 -0.298456 7 1 0 -0.521267 -1.038934 0.616502 8 1 0 4.924672 -1.192900 -0.509247 9 1 0 2.835765 -2.490108 -0.095973 10 6 0 0.452602 -1.474127 0.411829 11 6 0 0.420261 1.460278 0.388113 12 1 0 2.797096 2.520933 -0.052344 13 1 0 4.907480 1.263386 -0.479250 14 1 0 0.392843 2.538175 0.395500 15 8 0 -5.078457 0.249888 -0.157132 16 16 0 -3.735319 -0.124673 -0.319487 17 8 0 -2.527213 -0.065106 0.398422 18 1 0 -0.550024 1.008381 0.572640 19 1 0 0.445298 -2.552130 0.419795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9214076 0.3022621 0.2783644 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 307.5261178300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000346 -0.000056 -0.000085 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155689393509E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9995 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 0.000022236 0.000002171 -0.000013866 2 6 -0.000009794 -0.000016168 0.000006091 3 6 0.000011780 0.000095688 -0.000041874 4 6 -0.000071635 -0.000045672 0.000028232 5 6 -0.000021766 0.000005867 0.000000580 6 6 0.000024084 -0.000002380 0.000009300 7 1 -0.000021546 -0.000000711 0.000005116 8 1 -0.000010023 0.000004574 0.000007749 9 1 0.000009385 -0.000001427 -0.000001800 10 6 0.000058586 -0.000034537 0.000016345 11 6 0.000014126 -0.000006926 -0.000047939 12 1 0.000008558 -0.000002971 -0.000006227 13 1 -0.000017799 -0.000000798 -0.000006166 14 1 -0.000003106 0.000006647 0.000004719 15 8 0.000108371 -0.000046922 -0.000009094 16 16 -0.000261523 0.000034195 -0.000029907 17 8 0.000129434 0.000037095 -0.000030593 18 1 0.000043003 -0.000036022 0.000107015 19 1 -0.000012373 0.000008295 0.000002318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261523 RMS 0.000051036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000149304 RMS 0.000037488 Search for a local minimum. Step number 48 out of a maximum of 92 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 37 38 39 40 41 42 43 44 45 46 47 48 DE= -9.11D-07 DEPred=-4.17D-07 R= 2.19D+00 Trust test= 2.19D+00 RLast= 3.15D-02 DXMaxT set to 1.50D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 -1 ITU= 1 1 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00022 0.00055 0.00089 0.00284 0.00424 Eigenvalues --- 0.00950 0.01546 0.01683 0.01846 0.01982 Eigenvalues --- 0.02010 0.02130 0.02258 0.02394 0.02461 Eigenvalues --- 0.03138 0.03481 0.04629 0.05516 0.08220 Eigenvalues --- 0.15212 0.15793 0.16000 0.16006 0.16014 Eigenvalues --- 0.16075 0.16260 0.19209 0.21972 0.22601 Eigenvalues --- 0.24519 0.24778 0.33889 0.34634 0.34796 Eigenvalues --- 0.34858 0.34977 0.35113 0.35471 0.35839 Eigenvalues --- 0.35911 0.36140 0.36292 0.38440 0.41072 Eigenvalues --- 0.52893 0.55035 0.58924 0.68040 0.93040 Eigenvalues --- 1.20957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-2.12301224D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.99625 -1.92689 -0.83383 0.55997 0.20450 Iteration 1 RMS(Cart)= 0.01258346 RMS(Int)= 0.00014053 Iteration 2 RMS(Cart)= 0.00009445 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54516 0.00000 0.00001 0.00000 0.00001 2.54517 R2 2.75546 -0.00002 0.00000 -0.00001 -0.00001 2.75545 R3 2.05666 -0.00001 -0.00001 0.00001 0.00000 2.05665 R4 2.78432 0.00002 -0.00003 -0.00004 -0.00007 2.78426 R5 2.05926 0.00000 0.00007 -0.00002 0.00005 2.05931 R6 2.81083 -0.00005 -0.00010 0.00008 -0.00002 2.81081 R7 2.53833 -0.00001 0.00012 -0.00004 0.00009 2.53842 R8 2.78438 0.00001 -0.00009 0.00000 -0.00009 2.78428 R9 2.53840 -0.00003 0.00000 0.00004 0.00004 2.53844 R10 2.54516 0.00000 -0.00002 0.00002 0.00000 2.54517 R11 2.05937 0.00000 0.00004 -0.00001 0.00003 2.05940 R12 2.05665 -0.00002 0.00002 0.00000 0.00002 2.05667 R13 2.05251 0.00002 0.00001 -0.00001 -0.00001 2.05250 R14 2.03723 0.00000 -0.00001 -0.00001 -0.00002 2.03721 R15 2.03764 0.00000 -0.00020 0.00005 -0.00014 2.03749 R16 2.05252 -0.00001 0.00024 -0.00004 0.00020 2.05271 R17 2.65281 -0.00011 0.00038 -0.00006 0.00032 2.65313 R18 2.65805 0.00015 -0.00027 0.00001 -0.00025 2.65779 R19 4.26426 0.00001 -0.00123 0.00116 -0.00007 4.26419 A1 2.10611 -0.00001 -0.00005 0.00003 -0.00002 2.10609 A2 2.12980 0.00000 -0.00002 0.00001 -0.00001 2.12979 A3 2.04727 0.00001 0.00007 -0.00004 0.00003 2.04731 A4 2.13241 0.00001 0.00008 -0.00002 0.00005 2.13246 A5 2.12057 -0.00001 -0.00015 0.00006 -0.00008 2.12049 A6 2.03021 0.00001 0.00007 -0.00005 0.00003 2.03024 A7 2.04464 0.00000 0.00001 0.00002 0.00001 2.04465 A8 2.09901 -0.00006 -0.00003 -0.00001 -0.00003 2.09898 A9 2.13953 0.00005 0.00003 -0.00001 0.00003 2.13956 A10 2.04459 -0.00002 0.00008 0.00000 0.00006 2.04465 A11 2.13980 0.00012 -0.00011 0.00000 -0.00011 2.13969 A12 2.09879 -0.00011 0.00003 0.00000 0.00005 2.09884 A13 2.13245 0.00003 0.00006 -0.00002 0.00003 2.13247 A14 2.03014 0.00000 0.00005 -0.00003 0.00002 2.03016 A15 2.12060 -0.00002 -0.00010 0.00005 -0.00005 2.12055 A16 2.10604 -0.00001 -0.00002 0.00001 -0.00001 2.10603 A17 2.04734 0.00001 0.00006 -0.00003 0.00003 2.04737 A18 2.12980 0.00000 -0.00004 0.00002 -0.00002 2.12978 A19 2.15135 0.00001 -0.00010 -0.00002 -0.00012 2.15123 A20 2.15694 0.00001 0.00003 -0.00003 0.00000 2.15694 A21 1.97489 -0.00002 0.00007 0.00005 0.00011 1.97501 A22 2.15676 -0.00006 0.00015 0.00002 0.00018 2.15694 A23 2.15278 0.00013 -0.00070 0.00007 -0.00063 2.15215 A24 1.97363 -0.00007 0.00055 -0.00009 0.00045 1.97409 A25 2.42105 0.00005 -0.00082 0.00018 -0.00063 2.42042 A26 2.51857 0.00006 0.00747 0.00164 0.00911 2.52768 A27 2.88612 -0.00003 -0.00108 -0.00436 -0.00545 2.88068 D1 -0.00040 0.00000 0.00097 0.00003 0.00100 0.00060 D2 -3.13957 0.00000 0.00041 -0.00007 0.00034 -3.13924 D3 3.14011 0.00000 0.00114 -0.00003 0.00110 3.14122 D4 0.00094 0.00000 0.00057 -0.00013 0.00044 0.00138 D5 -0.00551 0.00000 0.00262 0.00051 0.00313 -0.00238 D6 3.13501 0.00000 0.00241 0.00052 0.00294 3.13795 D7 3.13711 0.00000 0.00246 0.00057 0.00304 3.14015 D8 -0.00556 0.00001 0.00225 0.00059 0.00284 -0.00272 D9 0.01217 0.00000 -0.00727 -0.00104 -0.00831 0.00386 D10 -3.12690 0.00001 -0.00834 -0.00106 -0.00939 -3.13629 D11 -3.13173 0.00000 -0.00674 -0.00094 -0.00767 -3.13940 D12 0.01239 0.00000 -0.00780 -0.00096 -0.00876 0.00363 D13 -0.01778 0.00000 0.00986 0.00148 0.01133 -0.00644 D14 3.12340 0.00000 0.01037 0.00167 0.01204 3.13543 D15 3.12123 -0.00001 0.01095 0.00150 0.01245 3.13367 D16 -0.02079 0.00000 0.01146 0.00169 0.01315 -0.00763 D17 3.13911 0.00000 0.00036 0.00022 0.00058 3.13968 D18 0.00172 0.00000 0.00055 0.00021 0.00076 0.00249 D19 0.00018 0.00000 -0.00077 0.00019 -0.00057 -0.00039 D20 -3.13720 0.00001 -0.00057 0.00019 -0.00039 -3.13759 D21 0.01293 0.00000 -0.00688 -0.00102 -0.00790 0.00504 D22 -3.12838 0.00000 -0.00628 -0.00096 -0.00724 -3.13562 D23 -3.12825 0.00000 -0.00737 -0.00121 -0.00858 -3.13683 D24 0.01362 -0.00001 -0.00678 -0.00115 -0.00793 0.00569 D25 3.13683 -0.00003 0.00051 0.00001 0.00052 3.13735 D26 -0.00049 -0.00003 0.00034 0.00000 0.00034 -0.00015 D27 -0.00520 -0.00002 0.00104 0.00021 0.00125 -0.00395 D28 3.14067 -0.00003 0.00086 0.00021 0.00107 -3.14145 D29 -0.00119 0.00000 0.00056 0.00002 0.00058 -0.00061 D30 3.14153 -0.00001 0.00078 0.00000 0.00078 -3.14087 D31 3.14011 0.00000 -0.00006 -0.00005 -0.00011 3.14000 D32 -0.00036 0.00000 0.00016 -0.00006 0.00010 -0.00026 D33 -1.24845 -0.00003 -0.01839 -0.00633 -0.02473 -1.27318 D34 1.89701 -0.00004 -0.01855 -0.00633 -0.02489 1.87212 D35 -1.81266 0.00004 0.01131 0.00194 0.01324 -1.79942 D36 -0.93485 0.00000 -0.00795 0.01022 0.00227 -0.93257 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.045599 0.001800 NO RMS Displacement 0.012606 0.001200 NO Predicted change in Energy=-6.335344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.318045 -1.020099 0.704568 2 6 0 2.071115 -1.351656 1.090875 3 6 0 0.904223 -0.505065 0.786817 4 6 0 1.154126 0.745913 0.021959 5 6 0 2.548074 1.034433 -0.358188 6 6 0 3.563817 0.209094 -0.040275 7 1 0 -1.214520 -0.282761 1.000730 8 1 0 4.178311 -1.647172 0.930823 9 1 0 1.872424 -2.265772 1.649842 10 6 0 -0.321981 -0.870000 1.196236 11 6 0 0.169969 1.593739 -0.320155 12 1 0 2.716484 1.957124 -0.913096 13 1 0 4.592703 0.425025 -0.321801 14 1 0 0.333417 2.506235 -0.870736 15 8 0 -5.423452 0.990103 -0.922992 16 16 0 -4.163900 0.413145 -0.695395 17 8 0 -2.998391 0.679409 0.045399 18 1 0 -0.873395 1.430301 -0.065953 19 1 0 -0.520867 -1.770722 1.754202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346847 0.000000 3 C 2.469527 1.473365 0.000000 4 C 2.875291 2.526509 1.487416 0.000000 5 C 2.437911 2.832083 2.526527 1.473379 0.000000 6 C 1.458119 2.437950 2.875334 2.469546 1.346843 7 H 4.601687 3.456307 2.141086 2.761639 4.211743 8 H 1.088333 2.133828 3.470562 3.962144 3.392673 9 H 2.129569 1.089738 2.186850 3.498028 3.921740 10 C 3.676148 2.443359 1.343272 2.483747 3.778931 11 C 4.218126 3.778983 2.483846 1.343285 2.443287 12 H 3.441304 3.921788 3.498052 2.186852 1.089790 13 H 2.183247 3.392735 3.962195 3.470584 2.133825 14 H 4.881047 4.663779 3.484426 2.137568 2.708064 15 O 9.116119 8.106049 6.722978 6.649593 7.991633 16 S 7.745553 6.721658 5.359657 5.376498 6.749097 17 O 6.574207 5.560408 4.145247 4.153116 5.572451 18 H 4.915926 4.212799 2.762749 2.141718 3.456669 19 H 4.049989 2.708134 2.137429 3.484211 4.663635 6 7 8 9 10 6 C 0.000000 7 H 4.915091 0.000000 8 H 2.183199 5.563194 0.000000 9 H 3.441260 3.725976 2.493345 0.000000 10 C 4.218156 1.086138 4.574612 2.639953 0.000000 11 C 3.676109 2.680075 5.304267 4.655648 2.934530 12 H 2.129647 4.912495 4.304408 5.011380 4.655554 13 H 1.088342 5.997824 2.456580 4.304379 5.304305 14 H 4.049939 3.698242 5.939664 5.611943 4.012590 15 O 9.064224 4.799583 10.128460 8.393449 5.828903 16 S 7.758120 3.472747 8.745397 7.008133 4.470466 17 O 6.579599 2.240676 7.596184 5.913811 3.299737 18 H 4.602266 2.046647 5.998677 4.913697 2.681149 19 H 4.881031 1.806350 4.772367 2.446182 1.078045 11 12 13 14 15 11 C 0.000000 12 H 2.639766 0.000000 13 H 4.574546 2.493423 0.000000 14 H 1.078194 2.445879 4.772241 0.000000 15 O 5.658104 8.197181 10.050080 5.953396 0.000000 16 S 4.507442 7.054853 8.764577 4.963631 1.403977 17 O 3.317852 5.933892 7.604227 3.908650 2.629682 18 H 1.086250 3.725912 5.563656 1.806019 4.650947 19 H 4.012457 5.611751 5.939671 5.090428 6.230960 16 17 18 19 16 S 0.000000 17 O 1.406443 0.000000 18 H 3.501175 2.256513 0.000000 19 H 4.903212 3.880886 3.699161 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.980771 -0.697614 -0.301130 2 6 0 2.851799 -1.398531 -0.081731 3 6 0 1.557563 -0.742064 0.172845 4 6 0 1.539571 0.745243 0.174271 5 6 0 2.819158 1.433343 -0.070722 6 6 0 3.964253 0.760394 -0.294073 7 1 0 -0.520857 -1.046631 0.587161 8 1 0 4.935579 -1.185125 -0.488596 9 1 0 2.849162 -2.488266 -0.081837 10 6 0 0.456358 -1.479123 0.393003 11 6 0 0.419289 1.455167 0.387323 12 1 0 2.791560 2.522740 -0.060988 13 1 0 4.908226 1.271261 -0.474124 14 1 0 0.388696 2.532896 0.395592 15 8 0 -5.084327 0.251554 -0.137717 16 16 0 -3.743397 -0.122740 -0.319274 17 8 0 -2.527300 -0.069873 0.385278 18 1 0 -0.549286 0.999768 0.572832 19 1 0 0.451724 -2.557141 0.399153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9329835 0.3015304 0.2776364 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 307.4675752575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000943 -0.000038 -0.000262 Ang= -0.11 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) = -0.155708588971E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9995 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 0.000019095 0.000005473 -0.000014869 2 6 0.000008197 -0.000044887 0.000011086 3 6 -0.000035284 0.000079810 -0.000025226 4 6 -0.000089159 -0.000033014 0.000018116 5 6 0.000003484 0.000022283 -0.000007190 6 6 0.000033978 -0.000004073 0.000007598 7 1 -0.000026870 -0.000006522 0.000000034 8 1 -0.000008368 0.000011502 0.000015804 9 1 0.000005313 0.000001556 -0.000017252 10 6 0.000101990 -0.000000418 0.000016279 11 6 -0.000011561 -0.000076665 -0.000007393 12 1 0.000006184 -0.000006881 0.000000678 13 1 -0.000023120 -0.000007113 -0.000008867 14 1 -0.000007690 0.000025920 0.000003351 15 8 0.000226324 -0.000115714 0.000000706 16 16 -0.000516279 0.000087193 -0.000119810 17 8 0.000272324 0.000048485 0.000057613 18 1 0.000055151 0.000004277 0.000065055 19 1 -0.000013709 0.000008786 0.000004287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516279 RMS 0.000092007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000308417 RMS 0.000056039 Search for a local minimum. Step number 49 out of a maximum of 92 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -1.92D-06 DEPred=-6.34D-07 R= 3.03D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 2.5181D+00 1.5630D-01 Trust test= 3.03D+00 RLast= 5.21D-02 DXMaxT set to 1.50D+00 ITU= 1 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= -1 1 1 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00019 0.00052 0.00071 0.00240 0.00360 Eigenvalues --- 0.00903 0.01542 0.01690 0.01848 0.01980 Eigenvalues --- 0.02010 0.02137 0.02267 0.02378 0.02470 Eigenvalues --- 0.03084 0.03435 0.04600 0.05520 0.08519 Eigenvalues --- 0.15078 0.15795 0.16000 0.16005 0.16012 Eigenvalues --- 0.16063 0.16274 0.19394 0.21980 0.22601 Eigenvalues --- 0.24521 0.24771 0.33027 0.34616 0.34795 Eigenvalues --- 0.34853 0.34968 0.35141 0.35422 0.35839 Eigenvalues --- 0.35848 0.35945 0.36528 0.38319 0.38599 Eigenvalues --- 0.52893 0.55043 0.59046 0.68078 0.93368 Eigenvalues --- 1.35208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-3.45528105D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.79211 -3.76422 -1.07559 2.04846 -0.00076 Iteration 1 RMS(Cart)= 0.02954426 RMS(Int)= 0.00223597 Iteration 2 RMS(Cart)= 0.00297554 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00001462 RMS(Int)= 0.00001066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54517 0.00000 0.00003 0.00001 0.00004 2.54522 R2 2.75545 -0.00002 -0.00002 0.00001 0.00000 2.75545 R3 2.05665 -0.00001 -0.00002 0.00002 0.00000 2.05665 R4 2.78426 0.00004 -0.00012 0.00011 -0.00001 2.78424 R5 2.05931 -0.00001 0.00005 -0.00001 0.00005 2.05935 R6 2.81081 -0.00004 -0.00015 -0.00002 -0.00017 2.81064 R7 2.53842 -0.00005 0.00014 -0.00001 0.00013 2.53854 R8 2.78428 0.00003 -0.00008 0.00002 -0.00007 2.78422 R9 2.53844 -0.00003 0.00008 -0.00011 -0.00003 2.53841 R10 2.54517 0.00000 0.00002 0.00000 0.00002 2.54519 R11 2.05940 -0.00001 0.00005 -0.00002 0.00004 2.05944 R12 2.05667 -0.00002 0.00000 0.00000 0.00000 2.05667 R13 2.05250 0.00002 0.00000 -0.00004 -0.00003 2.05247 R14 2.03721 0.00000 -0.00006 0.00002 -0.00004 2.03717 R15 2.03749 0.00002 -0.00016 0.00003 -0.00013 2.03737 R16 2.05271 -0.00004 0.00030 -0.00003 0.00027 2.05299 R17 2.65313 -0.00025 0.00049 -0.00012 0.00037 2.65350 R18 2.65779 0.00031 -0.00027 0.00012 -0.00015 2.65764 R19 4.26419 0.00001 -0.00359 -0.00406 -0.00765 4.25654 A1 2.10609 -0.00001 -0.00004 0.00004 -0.00001 2.10607 A2 2.12979 0.00000 -0.00008 0.00003 -0.00004 2.12975 A3 2.04731 0.00001 0.00012 -0.00006 0.00006 2.04736 A4 2.13246 0.00001 0.00005 -0.00004 -0.00002 2.13244 A5 2.12049 -0.00001 -0.00012 0.00003 -0.00007 2.12041 A6 2.03024 0.00000 0.00007 0.00001 0.00010 2.03033 A7 2.04465 0.00001 0.00005 -0.00003 -0.00003 2.04462 A8 2.09898 -0.00005 -0.00016 0.00020 0.00006 2.09904 A9 2.13956 0.00004 0.00012 -0.00017 -0.00003 2.13953 A10 2.04465 -0.00002 0.00004 0.00006 0.00005 2.04471 A11 2.13969 0.00012 0.00008 -0.00033 -0.00022 2.13947 A12 2.09884 -0.00010 -0.00012 0.00026 0.00016 2.09901 A13 2.13247 0.00002 0.00004 -0.00004 -0.00003 2.13245 A14 2.03016 0.00000 0.00008 -0.00001 0.00008 2.03024 A15 2.12055 -0.00002 -0.00012 0.00005 -0.00006 2.12050 A16 2.10603 -0.00001 -0.00003 0.00001 -0.00003 2.10601 A17 2.04737 0.00001 0.00011 -0.00005 0.00007 2.04744 A18 2.12978 0.00000 -0.00008 0.00004 -0.00004 2.12974 A19 2.15123 0.00002 -0.00018 0.00000 -0.00018 2.15105 A20 2.15694 0.00001 0.00009 -0.00003 0.00006 2.15700 A21 1.97501 -0.00002 0.00009 0.00003 0.00012 1.97513 A22 2.15694 -0.00007 0.00026 0.00015 0.00041 2.15735 A23 2.15215 0.00016 -0.00077 -0.00016 -0.00093 2.15122 A24 1.97409 -0.00009 0.00051 0.00000 0.00051 1.97460 A25 2.42042 0.00009 -0.00121 0.00020 -0.00101 2.41941 A26 2.52768 0.00004 -0.00231 0.00338 0.00107 2.52875 A27 2.88068 -0.00004 -0.03362 -0.00477 -0.03839 2.84229 D1 0.00060 0.00000 0.00178 -0.00025 0.00154 0.00214 D2 -3.13924 0.00000 0.00062 -0.00028 0.00034 -3.13890 D3 3.14122 -0.00001 0.00190 -0.00024 0.00166 -3.14031 D4 0.00138 -0.00001 0.00074 -0.00028 0.00046 0.00184 D5 -0.00238 0.00000 0.00554 0.00045 0.00599 0.00361 D6 3.13795 0.00001 0.00514 0.00057 0.00571 -3.13953 D7 3.14015 0.00001 0.00543 0.00044 0.00587 -3.13717 D8 -0.00272 0.00001 0.00503 0.00057 0.00560 0.00288 D9 0.00386 0.00001 -0.01465 -0.00041 -0.01506 -0.01120 D10 -3.13629 0.00001 -0.01647 -0.00051 -0.01699 3.12991 D11 -3.13940 0.00001 -0.01354 -0.00038 -0.01392 3.12987 D12 0.00363 0.00001 -0.01537 -0.00048 -0.01585 -0.01221 D13 -0.00644 -0.00001 0.01995 0.00086 0.02080 0.01436 D14 3.13543 0.00000 0.02134 0.00099 0.02233 -3.12542 D15 3.13367 -0.00002 0.02182 0.00096 0.02278 -3.12673 D16 -0.00763 -0.00001 0.02322 0.00109 0.02431 0.01667 D17 3.13968 0.00000 0.00141 0.00038 0.00180 3.14148 D18 0.00249 0.00000 0.00170 0.00024 0.00194 0.00443 D19 -0.00039 0.00001 -0.00052 0.00028 -0.00024 -0.00063 D20 -3.13759 0.00001 -0.00023 0.00014 -0.00009 -3.13768 D21 0.00504 0.00001 -0.01385 -0.00071 -0.01456 -0.00952 D22 -3.13562 0.00000 -0.01264 -0.00063 -0.01327 3.13429 D23 -3.13683 0.00000 -0.01522 -0.00083 -0.01605 3.13030 D24 0.00569 0.00000 -0.01401 -0.00076 -0.01477 -0.00907 D25 3.13735 -0.00003 0.00035 0.00001 0.00036 3.13771 D26 -0.00015 -0.00003 0.00034 0.00006 0.00040 0.00025 D27 -0.00395 -0.00002 0.00179 0.00015 0.00194 -0.00201 D28 -3.14145 -0.00003 0.00178 0.00020 0.00198 -3.13947 D29 -0.00061 0.00000 0.00096 0.00005 0.00102 0.00040 D30 -3.14087 -0.00001 0.00138 -0.00008 0.00130 -3.13957 D31 3.14000 0.00000 -0.00031 -0.00002 -0.00033 3.13966 D32 -0.00026 0.00000 0.00011 -0.00015 -0.00004 -0.00031 D33 -1.27318 -0.00003 -0.07170 -0.00923 -0.08093 -1.35411 D34 1.87212 -0.00003 -0.07171 -0.00918 -0.08090 1.79123 D35 -1.79942 0.00004 0.01775 0.00413 0.02188 -1.77753 D36 -0.93257 0.00001 0.08795 0.01464 0.10259 -0.82998 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.142031 0.001800 NO RMS Displacement 0.030624 0.001200 NO Predicted change in Energy=-1.459942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.318320 -1.018926 0.695930 2 6 0 2.076225 -1.347465 1.100063 3 6 0 0.904838 -0.506046 0.798979 4 6 0 1.147299 0.745961 0.033587 5 6 0 2.535108 1.027147 -0.373430 6 6 0 3.554284 0.202589 -0.064552 7 1 0 -1.214801 -0.294889 1.014697 8 1 0 4.181697 -1.642950 0.918738 9 1 0 1.884993 -2.255708 1.671121 10 6 0 -0.319102 -0.877480 1.209546 11 6 0 0.161966 1.601806 -0.284242 12 1 0 2.696307 1.944316 -0.939560 13 1 0 4.578829 0.413715 -0.364927 14 1 0 0.319429 2.515136 -0.835054 15 8 0 -5.389402 0.997031 -0.998151 16 16 0 -4.142599 0.414155 -0.719878 17 8 0 -2.997796 0.688133 0.049677 18 1 0 -0.876659 1.443846 -0.007553 19 1 0 -0.512735 -1.779098 1.767870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346870 0.000000 3 C 2.469526 1.473358 0.000000 4 C 2.875214 2.526402 1.487325 0.000000 5 C 2.437902 2.832055 2.526462 1.473345 0.000000 6 C 1.458119 2.437960 2.875311 2.469506 1.346856 7 H 4.601633 3.456307 2.141026 2.761424 4.211472 8 H 1.088333 2.133823 3.470547 3.962065 3.392694 9 H 2.129566 1.089763 2.186928 3.497961 3.921732 10 C 3.676227 2.443453 1.343338 2.483701 3.778880 11 C 4.218002 3.778741 2.483600 1.343267 2.443356 12 H 3.441298 3.921783 3.498022 2.186892 1.089810 13 H 2.183292 3.392783 3.962178 3.470533 2.133815 14 H 4.881276 4.663764 3.484295 2.137729 2.708587 15 O 9.097165 8.101528 6.716128 6.622385 7.949154 16 S 7.728101 6.714854 5.350730 5.353580 6.714727 17 O 6.574573 5.567105 4.149466 4.145529 5.559405 18 H 4.915077 4.211621 2.761576 2.141294 3.456539 19 H 4.050173 2.708319 2.137504 3.484160 4.663639 6 7 8 9 10 6 C 0.000000 7 H 4.914920 0.000000 8 H 2.183236 5.563153 0.000000 9 H 3.441267 3.726182 2.493271 0.000000 10 C 4.218174 1.086120 4.574681 2.640189 0.000000 11 C 3.676124 2.679586 5.304134 4.655393 2.934227 12 H 2.129643 4.912222 4.304432 5.011396 4.655522 13 H 1.088344 5.997636 2.456701 4.304424 5.304327 14 H 4.050412 3.697524 5.939914 5.611850 4.012226 15 O 9.027307 4.811227 10.111869 8.403699 5.839150 16 S 7.727627 3.476132 8.729871 7.012625 4.473268 17 O 6.571039 2.253146 7.598311 5.927640 3.312378 18 H 4.601872 2.045124 5.997773 4.912369 2.679693 19 H 4.881137 1.806389 4.772552 2.446552 1.078023 11 12 13 14 15 11 C 0.000000 12 H 2.640007 0.000000 13 H 4.574576 2.493358 0.000000 14 H 1.078128 2.446693 4.772785 0.000000 15 O 5.629664 8.141221 10.005342 5.909483 0.000000 16 S 4.486599 7.011439 8.728648 4.933262 1.404172 17 O 3.306115 5.914338 7.592921 3.889044 2.629286 18 H 1.086394 3.726284 5.563383 1.806390 4.641743 19 H 4.012094 5.611768 5.939805 5.090005 6.256169 16 17 18 19 16 S 0.000000 17 O 1.406362 0.000000 18 H 3.497719 2.252465 0.000000 19 H 4.916824 3.900634 3.697557 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.978402 -0.677733 -0.317940 2 6 0 2.860356 -1.390872 -0.082427 3 6 0 1.560611 -0.748505 0.179893 4 6 0 1.528252 0.738433 0.190091 5 6 0 2.794834 1.440425 -0.081426 6 6 0 3.944244 0.779985 -0.319535 7 1 0 -0.514243 -1.075377 0.594779 8 1 0 4.937003 -1.154874 -0.512592 9 1 0 2.871088 -2.480561 -0.075615 10 6 0 0.466744 -1.497460 0.396872 11 6 0 0.406781 1.435901 0.435460 12 1 0 2.754226 2.529472 -0.077609 13 1 0 4.878860 1.301133 -0.518001 14 1 0 0.365231 2.513125 0.450353 15 8 0 -5.067717 0.274001 -0.175259 16 16 0 -3.730020 -0.126594 -0.322871 17 8 0 -2.529004 -0.084228 0.407621 18 1 0 -0.551838 0.968829 0.643174 19 1 0 0.472421 -2.575468 0.396623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9001795 0.3029583 0.2790687 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 307.5621795174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003134 0.000054 -0.000973 Ang= -0.38 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) = -0.155745348217E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9995 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 -0.000007889 0.000005409 -0.000010353 2 6 0.000028362 -0.000057754 0.000013017 3 6 -0.000092224 -0.000008990 0.000023302 4 6 -0.000039764 0.000016295 -0.000022025 5 6 0.000030826 0.000030711 -0.000007580 6 6 0.000028655 0.000000369 0.000000986 7 1 -0.000022910 -0.000019756 -0.000009368 8 1 -0.000002583 0.000018687 0.000023473 9 1 -0.000004440 0.000005910 -0.000035700 10 6 0.000110676 0.000069364 -0.000002102 11 6 -0.000034050 -0.000124494 0.000047378 12 1 -0.000002420 -0.000011720 0.000009617 13 1 -0.000023006 -0.000014391 -0.000009607 14 1 -0.000010530 0.000037235 0.000003064 15 8 0.000333404 -0.000179682 0.000024454 16 16 -0.000730443 0.000138152 -0.000222474 17 8 0.000411035 0.000018711 0.000183691 18 1 0.000040438 0.000073465 -0.000018586 19 1 -0.000013138 0.000002480 0.000008815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730443 RMS 0.000133598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000439643 RMS 0.000068188 Search for a local minimum. Step number 50 out of a maximum of 92 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -3.68D-06 DEPred=-1.46D-06 R= 2.52D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 2.5181D+00 5.1664D-01 Trust test= 2.52D+00 RLast= 1.72D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 -1 1 1 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00014 0.00058 0.00080 0.00227 0.00332 Eigenvalues --- 0.00871 0.01538 0.01692 0.01852 0.01978 Eigenvalues --- 0.02009 0.02145 0.02271 0.02362 0.02473 Eigenvalues --- 0.03029 0.03407 0.04587 0.05534 0.08821 Eigenvalues --- 0.14861 0.15792 0.16000 0.16005 0.16011 Eigenvalues --- 0.16060 0.16313 0.18996 0.21986 0.22606 Eigenvalues --- 0.24506 0.24752 0.31739 0.34576 0.34780 Eigenvalues --- 0.34849 0.34978 0.35130 0.35224 0.35723 Eigenvalues --- 0.35839 0.35927 0.36678 0.37281 0.38646 Eigenvalues --- 0.52893 0.55028 0.59094 0.68046 0.93235 Eigenvalues --- 1.38881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-3.92095999D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59615 -4.02791 5.75045 -0.61213 -1.70656 Iteration 1 RMS(Cart)= 0.01784750 RMS(Int)= 0.00024636 Iteration 2 RMS(Cart)= 0.00073512 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54522 0.00000 -0.00001 -0.00003 -0.00005 2.54517 R2 2.75545 0.00000 0.00004 -0.00002 0.00000 2.75545 R3 2.05665 -0.00001 0.00002 -0.00002 0.00000 2.05665 R4 2.78424 0.00003 0.00010 -0.00009 0.00002 2.78426 R5 2.05935 -0.00002 -0.00001 -0.00007 -0.00008 2.05927 R6 2.81064 -0.00001 0.00005 0.00007 0.00013 2.81076 R7 2.53854 -0.00008 -0.00005 0.00000 -0.00006 2.53848 R8 2.78422 0.00003 0.00004 -0.00002 0.00003 2.78424 R9 2.53841 -0.00003 -0.00007 0.00002 -0.00005 2.53836 R10 2.54519 0.00001 -0.00001 -0.00001 -0.00004 2.54515 R11 2.05944 -0.00002 -0.00002 -0.00003 -0.00005 2.05939 R12 2.05667 -0.00002 0.00000 -0.00003 -0.00003 2.05664 R13 2.05247 0.00001 -0.00003 0.00001 -0.00002 2.05245 R14 2.03717 0.00000 0.00004 -0.00006 -0.00002 2.03715 R15 2.03737 0.00003 0.00006 0.00007 0.00013 2.03749 R16 2.05299 -0.00007 -0.00011 0.00006 -0.00005 2.05293 R17 2.65350 -0.00038 -0.00026 -0.00005 -0.00031 2.65319 R18 2.65764 0.00044 0.00015 0.00004 0.00018 2.65782 R19 4.25654 -0.00001 -0.00285 -0.00238 -0.00523 4.25131 A1 2.10607 0.00001 0.00002 0.00004 0.00008 2.10615 A2 2.12975 -0.00001 0.00005 -0.00005 0.00000 2.12975 A3 2.04736 -0.00001 -0.00007 0.00000 -0.00007 2.04729 A4 2.13244 -0.00001 -0.00004 -0.00004 -0.00005 2.13239 A5 2.12041 0.00001 0.00004 0.00007 0.00010 2.12051 A6 2.03033 0.00000 -0.00001 -0.00003 -0.00005 2.03028 A7 2.04462 0.00000 -0.00007 0.00004 0.00002 2.04464 A8 2.09904 0.00001 0.00018 -0.00004 0.00011 2.09915 A9 2.13953 -0.00001 -0.00012 0.00001 -0.00014 2.13939 A10 2.04471 0.00000 0.00000 -0.00002 0.00003 2.04473 A11 2.13947 -0.00002 -0.00022 0.00013 -0.00012 2.13935 A12 2.09901 0.00002 0.00023 -0.00010 0.00010 2.09910 A13 2.13245 -0.00001 -0.00004 -0.00002 -0.00003 2.13242 A14 2.03024 0.00000 -0.00002 -0.00002 -0.00005 2.03019 A15 2.12050 0.00000 0.00006 0.00004 0.00008 2.12058 A16 2.10601 0.00000 0.00001 0.00000 0.00002 2.10603 A17 2.04744 0.00000 -0.00006 0.00002 -0.00005 2.04739 A18 2.12974 0.00000 0.00006 -0.00002 0.00003 2.12977 A19 2.15105 0.00002 0.00006 -0.00017 -0.00011 2.15094 A20 2.15700 0.00000 -0.00005 0.00002 -0.00003 2.15696 A21 1.97513 -0.00002 -0.00001 0.00015 0.00014 1.97527 A22 2.15735 0.00000 -0.00001 -0.00005 -0.00006 2.15729 A23 2.15122 0.00003 0.00018 0.00016 0.00034 2.15156 A24 1.97460 -0.00003 -0.00017 -0.00011 -0.00027 1.97433 A25 2.41941 0.00013 0.00063 0.00010 0.00073 2.42013 A26 2.52875 0.00003 0.00728 0.01077 0.01805 2.54680 A27 2.84229 -0.00005 0.01899 -0.00169 0.01730 2.85959 D1 0.00214 -0.00001 -0.00095 0.00004 -0.00091 0.00123 D2 -3.13890 -0.00001 -0.00042 -0.00001 -0.00043 -3.13933 D3 -3.14031 -0.00001 -0.00096 -0.00003 -0.00098 -3.14129 D4 0.00184 -0.00001 -0.00044 -0.00007 -0.00051 0.00133 D5 0.00361 0.00000 -0.00241 0.00010 -0.00232 0.00129 D6 -3.13953 0.00001 -0.00220 0.00017 -0.00203 -3.14156 D7 -3.13717 0.00001 -0.00240 0.00015 -0.00224 -3.13941 D8 0.00288 0.00001 -0.00218 0.00023 -0.00196 0.00092 D9 -0.01120 0.00001 0.00670 -0.00024 0.00646 -0.00474 D10 3.12991 0.00002 0.00749 -0.00010 0.00738 3.13729 D11 3.12987 0.00001 0.00620 -0.00019 0.00601 3.13587 D12 -0.01221 0.00002 0.00699 -0.00006 0.00693 -0.00528 D13 0.01436 -0.00001 -0.00899 0.00031 -0.00868 0.00568 D14 -3.12542 -0.00001 -0.00965 0.00042 -0.00923 -3.13465 D15 -3.12673 -0.00001 -0.00980 0.00017 -0.00963 -3.13636 D16 0.01667 -0.00001 -0.01046 0.00028 -0.01018 0.00649 D17 3.14148 0.00002 -0.00061 -0.00006 -0.00066 3.14082 D18 0.00443 0.00000 -0.00077 -0.00003 -0.00080 0.00363 D19 -0.00063 0.00002 0.00023 0.00009 0.00031 -0.00031 D20 -3.13768 0.00001 0.00006 0.00011 0.00018 -3.13750 D21 -0.00952 0.00001 0.00619 -0.00019 0.00599 -0.00353 D22 3.13429 0.00000 0.00568 -0.00037 0.00531 3.13960 D23 3.13030 0.00000 0.00684 -0.00030 0.00653 3.13683 D24 -0.00907 0.00000 0.00632 -0.00048 0.00585 -0.00322 D25 3.13771 -0.00001 -0.00003 -0.00021 -0.00023 3.13747 D26 0.00025 -0.00001 -0.00007 -0.00044 -0.00051 -0.00026 D27 -0.00201 -0.00001 -0.00071 -0.00009 -0.00080 -0.00282 D28 -3.13947 -0.00001 -0.00076 -0.00032 -0.00108 -3.14055 D29 0.00040 0.00000 -0.00042 -0.00001 -0.00043 -0.00002 D30 -3.13957 -0.00001 -0.00064 -0.00009 -0.00073 -3.14030 D31 3.13966 0.00000 0.00012 0.00017 0.00029 3.13996 D32 -0.00031 0.00000 -0.00011 0.00010 -0.00001 -0.00032 D33 -1.35411 0.00001 0.03235 0.00191 0.03425 -1.31986 D34 1.79123 0.00001 0.03231 0.00169 0.03400 1.82523 D35 -1.77753 0.00005 -0.00344 0.00469 0.00124 -1.77629 D36 -0.82998 0.00001 -0.04889 0.01232 -0.03657 -0.86655 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.087274 0.001800 NO RMS Displacement 0.018392 0.001200 NO Predicted change in Energy=-2.943297D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.317147 -1.019992 0.701827 2 6 0 2.071920 -1.349271 1.095500 3 6 0 0.903682 -0.504670 0.791064 4 6 0 1.151828 0.747165 0.027082 5 6 0 2.543313 1.030664 -0.365577 6 6 0 3.559774 0.204917 -0.051064 7 1 0 -1.215750 -0.286999 1.001325 8 1 0 4.178340 -1.645879 0.927836 9 1 0 1.875621 -2.260208 1.660436 10 6 0 -0.322421 -0.872485 1.198321 11 6 0 0.168096 1.600421 -0.302348 12 1 0 2.709360 1.950212 -0.926368 13 1 0 4.586930 0.417357 -0.341362 14 1 0 0.329590 2.513723 -0.852170 15 8 0 -5.409639 0.984488 -0.951968 16 16 0 -4.155747 0.406161 -0.697947 17 8 0 -2.992338 0.689004 0.040027 18 1 0 -0.873259 1.440433 -0.037443 19 1 0 -0.520242 -1.773769 1.755690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.469481 1.473367 0.000000 4 C 2.875193 2.526486 1.487392 0.000000 5 C 2.437901 2.832145 2.526551 1.473358 0.000000 6 C 1.458120 2.437994 2.875329 2.469483 1.346837 7 H 4.601536 3.456308 2.140930 2.761171 4.211319 8 H 1.088332 2.133797 3.470511 3.962044 3.392655 9 H 2.129568 1.089721 2.186867 3.498001 3.921782 10 C 3.676237 2.443515 1.343307 2.483642 3.778913 11 C 4.217991 3.778783 2.483555 1.343241 2.443414 12 H 3.441299 3.921845 3.498070 2.186846 1.089783 13 H 2.183246 3.392760 3.962176 3.470512 2.133800 14 H 4.881347 4.663888 3.484321 2.137729 2.708654 15 O 9.105481 8.100141 6.716679 6.638351 7.974674 16 S 7.735466 6.714300 5.352064 5.367709 6.736310 17 O 6.570255 5.560153 4.143415 4.144594 5.560996 18 H 4.915253 4.211898 2.761769 2.141438 3.456667 19 H 4.050230 2.708386 2.137446 3.484109 4.663688 6 7 8 9 10 6 C 0.000000 7 H 4.914787 0.000000 8 H 2.183189 5.563107 0.000000 9 H 3.441284 3.726199 2.493314 0.000000 10 C 4.218198 1.086112 4.574729 2.640211 0.000000 11 C 3.676146 2.678982 5.304136 4.655385 2.933918 12 H 2.129652 4.911985 4.304398 5.011418 4.655493 13 H 1.088326 5.997501 2.456573 4.304386 5.304342 14 H 4.050487 3.696966 5.939998 5.611935 4.011986 15 O 9.048189 4.797993 10.118391 8.392123 5.826825 16 S 7.745206 3.465773 8.735619 7.003492 4.463761 17 O 6.570602 2.243422 7.593320 5.917821 3.302779 18 H 4.602006 2.044593 5.997977 4.912624 2.679575 19 H 4.881198 1.806456 4.772669 2.446601 1.078011 11 12 13 14 15 11 C 0.000000 12 H 2.640033 0.000000 13 H 4.574631 2.493421 0.000000 14 H 1.078195 2.446703 4.772905 0.000000 15 O 5.649116 8.176272 10.031245 5.940309 0.000000 16 S 4.503152 7.040310 8.749953 4.958210 1.404007 17 O 3.307000 5.918946 7.593718 3.893690 2.629584 18 H 1.086366 3.726287 5.563516 1.806260 4.650052 19 H 4.011794 5.611756 5.939854 5.089768 6.232624 16 17 18 19 16 S 0.000000 17 O 1.406459 0.000000 18 H 3.504385 2.249699 0.000000 19 H 4.897890 3.888446 3.697437 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.977794 -0.693600 -0.306341 2 6 0 2.852165 -1.397165 -0.078417 3 6 0 1.556571 -0.743662 0.176887 4 6 0 1.535579 0.743578 0.180320 5 6 0 2.810661 1.434675 -0.079168 6 6 0 3.956313 0.764362 -0.307491 7 1 0 -0.521650 -1.052364 0.588323 8 1 0 4.933503 -1.178903 -0.494935 9 1 0 2.853281 -2.486869 -0.072423 10 6 0 0.456452 -1.483068 0.394809 11 6 0 0.416517 1.450545 0.408781 12 1 0 2.779360 2.524003 -0.075404 13 1 0 4.897085 1.277398 -0.497737 14 1 0 0.383086 2.528175 0.418769 15 8 0 -5.076487 0.258935 -0.156460 16 16 0 -3.737093 -0.129851 -0.318031 17 8 0 -2.524630 -0.061277 0.391446 18 1 0 -0.548344 0.991977 0.606141 19 1 0 0.453793 -2.561065 0.399602 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9208980 0.3023120 0.2783849 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 307.5445728275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003137 -0.000035 0.000757 Ang= 0.37 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) = -0.155743436242E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9995 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 0.000023350 0.000006599 -0.000010343 2 6 -0.000008670 -0.000038317 0.000008576 3 6 -0.000054918 0.000042955 -0.000007152 4 6 -0.000039229 -0.000033314 0.000016268 5 6 -0.000011348 0.000023229 -0.000007215 6 6 0.000040833 -0.000012456 0.000002843 7 1 -0.000016942 -0.000014835 0.000003261 8 1 -0.000003084 0.000009484 0.000015211 9 1 0.000002114 -0.000002995 -0.000017874 10 6 0.000127608 0.000003227 0.000020242 11 6 -0.000006780 -0.000056261 -0.000009062 12 1 0.000004895 -0.000000215 0.000003750 13 1 -0.000015937 -0.000006301 -0.000006474 14 1 -0.000009416 0.000015709 0.000009728 15 8 0.000235835 -0.000121405 0.000005169 16 16 -0.000524571 0.000100704 -0.000139658 17 8 0.000240347 0.000021381 0.000097476 18 1 0.000029552 0.000056351 0.000010692 19 1 -0.000013640 0.000006458 0.000004562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524571 RMS 0.000091959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000313569 RMS 0.000063123 Search for a local minimum. Step number 51 out of a maximum of 92 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= 1.91D-07 DEPred=-2.94D-07 R=-6.50D-01 Trust test=-6.50D-01 RLast= 7.09D-02 DXMaxT set to 7.49D-01 ITU= -1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 -1 1 1 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00014 0.00048 0.00068 0.00166 0.00425 Eigenvalues --- 0.00843 0.01517 0.01661 0.01848 0.01975 Eigenvalues --- 0.02006 0.02126 0.02244 0.02351 0.02437 Eigenvalues --- 0.03014 0.03402 0.04622 0.05591 0.08139 Eigenvalues --- 0.14628 0.15779 0.15999 0.16003 0.16010 Eigenvalues --- 0.16056 0.16234 0.19066 0.21973 0.22608 Eigenvalues --- 0.24489 0.24760 0.31527 0.34584 0.34787 Eigenvalues --- 0.34845 0.34990 0.35140 0.35373 0.35699 Eigenvalues --- 0.35841 0.35918 0.36547 0.38198 0.38528 Eigenvalues --- 0.52893 0.55020 0.58873 0.68690 0.92162 Eigenvalues --- 1.13784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-4.61726709D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21950 0.67204 -0.78386 -1.51712 1.40943 Iteration 1 RMS(Cart)= 0.03393723 RMS(Int)= 0.00152545 Iteration 2 RMS(Cart)= 0.00190751 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54517 0.00001 0.00003 -0.00001 0.00002 2.54519 R2 2.75545 -0.00002 -0.00001 0.00003 0.00001 2.75546 R3 2.05665 0.00000 0.00000 0.00001 0.00001 2.05666 R4 2.78426 0.00003 0.00004 -0.00002 0.00003 2.78429 R5 2.05927 -0.00001 -0.00003 -0.00002 -0.00005 2.05922 R6 2.81076 0.00001 -0.00013 0.00015 0.00002 2.81079 R7 2.53848 -0.00008 0.00004 -0.00003 0.00000 2.53848 R8 2.78424 0.00003 0.00002 -0.00004 -0.00001 2.78423 R9 2.53836 0.00004 -0.00009 0.00007 -0.00002 2.53834 R10 2.54515 0.00002 0.00002 0.00000 0.00002 2.54517 R11 2.05939 0.00000 -0.00001 -0.00001 -0.00002 2.05937 R12 2.05664 -0.00001 -0.00002 -0.00001 -0.00003 2.05661 R13 2.05245 0.00001 -0.00002 -0.00003 -0.00005 2.05240 R14 2.03715 0.00000 -0.00003 0.00002 -0.00001 2.03713 R15 2.03749 0.00001 0.00005 -0.00001 0.00004 2.03753 R16 2.05293 0.00000 0.00007 -0.00002 0.00005 2.05299 R17 2.65319 -0.00026 0.00003 -0.00027 -0.00024 2.65294 R18 2.65782 0.00031 0.00013 0.00010 0.00023 2.65805 R19 4.25131 0.00004 -0.00671 0.00476 -0.00196 4.24936 A1 2.10615 -0.00001 0.00003 0.00004 0.00008 2.10622 A2 2.12975 0.00000 -0.00004 -0.00002 -0.00006 2.12969 A3 2.04729 0.00001 0.00001 -0.00003 -0.00002 2.04727 A4 2.13239 0.00001 -0.00009 -0.00002 -0.00009 2.13230 A5 2.12051 -0.00001 0.00004 0.00003 0.00007 2.12058 A6 2.03028 0.00000 0.00005 -0.00002 0.00003 2.03031 A7 2.04464 0.00001 -0.00002 -0.00002 -0.00003 2.04461 A8 2.09915 -0.00008 0.00010 -0.00002 0.00007 2.09923 A9 2.13939 0.00007 -0.00008 0.00004 -0.00005 2.13934 A10 2.04473 -0.00004 0.00000 0.00002 0.00004 2.04477 A11 2.13935 0.00017 -0.00010 -0.00010 -0.00022 2.13913 A12 2.09910 -0.00013 0.00010 0.00008 0.00018 2.09928 A13 2.13242 0.00003 -0.00006 -0.00001 -0.00007 2.13235 A14 2.03019 -0.00001 0.00005 -0.00002 0.00002 2.03021 A15 2.12058 -0.00002 0.00001 0.00004 0.00005 2.12063 A16 2.10603 -0.00001 -0.00001 0.00000 -0.00001 2.10601 A17 2.04739 0.00001 0.00003 -0.00001 0.00002 2.04741 A18 2.12977 0.00000 -0.00002 0.00001 -0.00001 2.12976 A19 2.15094 0.00002 -0.00010 0.00006 -0.00003 2.15091 A20 2.15696 0.00001 0.00006 -0.00002 0.00004 2.15700 A21 1.97527 -0.00002 0.00004 -0.00004 0.00000 1.97527 A22 2.15729 -0.00009 0.00023 0.00006 0.00029 2.15758 A23 2.15156 0.00021 -0.00025 -0.00010 -0.00036 2.15120 A24 1.97433 -0.00012 0.00002 0.00004 0.00007 1.97440 A25 2.42013 0.00009 -0.00037 0.00077 0.00041 2.42054 A26 2.54680 0.00000 -0.00791 0.00700 -0.00091 2.54589 A27 2.85959 -0.00002 -0.03832 0.00361 -0.03472 2.82487 D1 0.00123 -0.00001 0.00059 -0.00041 0.00019 0.00142 D2 -3.13933 0.00000 0.00000 -0.00042 -0.00042 -3.13975 D3 -3.14129 -0.00001 0.00058 -0.00040 0.00018 -3.14111 D4 0.00133 -0.00001 -0.00002 -0.00041 -0.00043 0.00090 D5 0.00129 0.00000 0.00321 0.00003 0.00324 0.00453 D6 -3.14156 0.00000 0.00316 0.00010 0.00326 -3.13830 D7 -3.13941 0.00001 0.00322 0.00002 0.00324 -3.13617 D8 0.00092 0.00001 0.00318 0.00009 0.00326 0.00418 D9 -0.00474 0.00001 -0.00757 0.00076 -0.00681 -0.01155 D10 3.13729 0.00002 -0.00847 0.00097 -0.00750 3.12980 D11 3.13587 0.00001 -0.00700 0.00077 -0.00623 3.12964 D12 -0.00528 0.00001 -0.00790 0.00098 -0.00691 -0.01219 D13 0.00568 -0.00001 0.01062 -0.00073 0.00989 0.01557 D14 -3.13465 -0.00001 0.01159 -0.00071 0.01089 -3.12376 D15 -3.13636 -0.00002 0.01154 -0.00095 0.01059 -3.12577 D16 0.00649 -0.00001 0.01251 -0.00092 0.01158 0.01808 D17 3.14082 0.00000 0.00139 0.00019 0.00158 -3.14079 D18 0.00363 0.00000 0.00133 0.00000 0.00134 0.00497 D19 -0.00031 0.00001 0.00044 0.00041 0.00086 0.00054 D20 -3.13750 0.00001 0.00039 0.00023 0.00062 -3.13688 D21 -0.00353 0.00001 -0.00747 0.00041 -0.00706 -0.01059 D22 3.13960 0.00001 -0.00683 0.00040 -0.00643 3.13317 D23 3.13683 0.00000 -0.00842 0.00038 -0.00803 3.12880 D24 -0.00322 0.00000 -0.00778 0.00038 -0.00740 -0.01063 D25 3.13747 -0.00003 -0.00025 -0.00005 -0.00030 3.13717 D26 -0.00026 -0.00003 -0.00004 -0.00006 -0.00010 -0.00036 D27 -0.00282 -0.00002 0.00075 -0.00003 0.00072 -0.00210 D28 -3.14055 -0.00003 0.00096 -0.00004 0.00092 -3.13963 D29 -0.00002 0.00000 0.00048 -0.00004 0.00044 0.00042 D30 -3.14030 -0.00001 0.00053 -0.00011 0.00042 -3.13988 D31 3.13996 0.00000 -0.00019 -0.00003 -0.00022 3.13974 D32 -0.00032 0.00000 -0.00014 -0.00010 -0.00024 -0.00056 D33 -1.31986 -0.00003 -0.06124 0.00066 -0.06058 -1.38044 D34 1.82523 -0.00003 -0.06105 0.00065 -0.06040 1.76483 D35 -1.77629 0.00005 0.00912 0.00496 0.01408 -1.76221 D36 -0.86655 0.00000 0.11565 -0.00650 0.10915 -0.75739 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.178742 0.001800 NO RMS Displacement 0.034286 0.001200 NO Predicted change in Energy=-1.132685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.313698 -1.024938 0.684451 2 6 0 2.073151 -1.349093 1.096741 3 6 0 0.903268 -0.502134 0.805383 4 6 0 1.145795 0.750541 0.040951 5 6 0 2.531705 1.026089 -0.376292 6 6 0 3.549430 0.196516 -0.076219 7 1 0 -1.213878 -0.282404 1.035201 8 1 0 4.176109 -1.652616 0.900669 9 1 0 1.882008 -2.257567 1.667331 10 6 0 -0.319435 -0.868967 1.223604 11 6 0 0.161955 1.611801 -0.266561 12 1 0 2.692620 1.943235 -0.942468 13 1 0 4.572547 0.403220 -0.384313 14 1 0 0.319011 2.526087 -0.816074 15 8 0 -5.370061 0.966399 -1.046554 16 16 0 -4.130111 0.394375 -0.720694 17 8 0 -2.993309 0.703471 0.047814 18 1 0 -0.875150 1.457789 0.017946 19 1 0 -0.513149 -1.770532 1.781945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.469437 1.473382 0.000000 4 C 2.875104 2.526488 1.487404 0.000000 5 C 2.437909 2.832241 2.526585 1.473352 0.000000 6 C 1.458128 2.438060 2.875327 2.469440 1.346848 7 H 4.601449 3.456324 2.140889 2.761081 4.211159 8 H 1.088340 2.133777 3.470472 3.961955 3.392662 9 H 2.129592 1.089695 2.186877 3.497976 3.921849 10 C 3.676230 2.443580 1.343308 2.483621 3.778876 11 C 4.217854 3.778644 2.483411 1.343232 2.443525 12 H 3.441316 3.921930 3.498084 2.186847 1.089773 13 H 2.183253 3.392802 3.962152 3.470463 2.133791 14 H 4.881547 4.663999 3.484337 2.137902 2.709136 15 O 9.075763 8.084344 6.703799 6.609512 7.930367 16 S 7.707086 6.695013 5.335498 5.342485 6.700557 17 O 6.570467 5.566173 4.148579 4.139377 5.550651 18 H 4.914733 4.211277 2.761182 2.141248 3.456652 19 H 4.050329 2.708517 2.137462 3.484102 4.663713 6 7 8 9 10 6 C 0.000000 7 H 4.914643 0.000000 8 H 2.183192 5.563052 0.000000 9 H 3.441335 3.726308 2.493318 0.000000 10 C 4.218164 1.086085 4.574747 2.640351 0.000000 11 C 3.676172 2.678715 5.303987 4.655161 2.933689 12 H 2.129680 4.911758 4.304421 5.011475 4.655408 13 H 1.088310 5.997318 2.456584 4.304420 5.304276 14 H 4.050912 3.696564 5.940200 5.611916 4.011768 15 O 9.005087 4.813218 10.088622 8.387588 5.833610 16 S 7.709075 3.470678 8.707025 6.991497 4.460670 17 O 6.563522 2.261251 7.594673 5.929527 3.317325 18 H 4.601801 2.043970 5.997419 4.911848 2.678847 19 H 4.881250 1.806426 4.772808 2.446859 1.078003 11 12 13 14 15 11 C 0.000000 12 H 2.640258 0.000000 13 H 4.574697 2.493453 0.000000 14 H 1.078216 2.447389 4.773421 0.000000 15 O 5.623890 8.122307 9.980541 5.903498 0.000000 16 S 4.484439 6.999844 8.709161 4.934367 1.403878 17 O 3.298422 5.903174 7.584132 3.878105 2.629776 18 H 1.086393 3.726531 5.563391 1.806341 4.645304 19 H 4.011523 5.611724 5.939881 5.089511 6.251463 16 17 18 19 16 S 0.000000 17 O 1.406579 0.000000 18 H 3.503029 2.248663 0.000000 19 H 4.902289 3.908848 3.696592 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.968852 -0.678854 -0.335540 2 6 0 2.853229 -1.391559 -0.087642 3 6 0 1.556726 -0.748502 0.188785 4 6 0 1.525288 0.738531 0.199472 5 6 0 2.788853 1.439950 -0.087202 6 6 0 3.935198 0.778884 -0.337967 7 1 0 -0.513752 -1.073748 0.625529 8 1 0 4.925231 -1.156418 -0.539881 9 1 0 2.863460 -2.481184 -0.080827 10 6 0 0.464809 -1.496660 0.417814 11 6 0 0.407135 1.436174 0.458891 12 1 0 2.748537 2.528972 -0.083869 13 1 0 4.867575 1.299477 -0.547904 14 1 0 0.365857 2.513480 0.474974 15 8 0 -5.055259 0.280581 -0.215641 16 16 0 -3.719188 -0.137579 -0.320183 17 8 0 -2.528647 -0.067043 0.425537 18 1 0 -0.549028 0.969245 0.677934 19 1 0 0.469842 -2.574652 0.418149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8744981 0.3041229 0.2802701 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 307.6461074010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002120 0.000068 -0.000709 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155759988530E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9995 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 0.000014652 0.000001814 -0.000005475 2 6 -0.000009397 -0.000008868 -0.000000909 3 6 -0.000038600 0.000034588 -0.000011295 4 6 -0.000018881 -0.000023122 0.000010950 5 6 -0.000017517 0.000005866 0.000005309 6 6 0.000022559 -0.000007612 0.000001800 7 1 -0.000003770 -0.000017898 -0.000001787 8 1 -0.000000115 0.000004162 0.000007147 9 1 0.000002369 -0.000008835 -0.000006987 10 6 0.000041644 0.000037141 -0.000008849 11 6 0.000028602 -0.000059499 0.000022344 12 1 0.000005130 0.000004223 -0.000000272 13 1 -0.000005762 -0.000002930 -0.000002934 14 1 -0.000008240 0.000000241 0.000009269 15 8 0.000128319 -0.000054111 0.000000487 16 16 -0.000269956 0.000051325 -0.000066856 17 8 0.000162508 -0.000041741 0.000087302 18 1 -0.000020356 0.000087034 -0.000043311 19 1 -0.000013188 -0.000001778 0.000004067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269956 RMS 0.000052852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000151346 RMS 0.000026244 Search for a local minimum. Step number 52 out of a maximum of 92 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -1.66D-06 DEPred=-1.13D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.2591D+00 4.4043D-01 Trust test= 1.46D+00 RLast= 1.47D-01 DXMaxT set to 7.49D-01 ITU= 1 -1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 -1 1 1 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 ITU= -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00017 0.00051 0.00073 0.00170 0.00307 Eigenvalues --- 0.00820 0.01470 0.01633 0.01846 0.01961 Eigenvalues --- 0.02003 0.02096 0.02209 0.02340 0.02420 Eigenvalues --- 0.02961 0.03391 0.04590 0.05363 0.07643 Eigenvalues --- 0.14370 0.15763 0.15993 0.16002 0.16008 Eigenvalues --- 0.16046 0.16191 0.18903 0.21965 0.22591 Eigenvalues --- 0.24428 0.24694 0.29994 0.34587 0.34770 Eigenvalues --- 0.34842 0.34976 0.35082 0.35356 0.35687 Eigenvalues --- 0.35858 0.35921 0.36449 0.37855 0.38323 Eigenvalues --- 0.52892 0.55012 0.58732 0.68605 0.88462 Eigenvalues --- 1.00746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.01413567D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94147 0.22204 -0.35590 -0.02770 0.22009 Iteration 1 RMS(Cart)= 0.01578026 RMS(Int)= 0.00024400 Iteration 2 RMS(Cart)= 0.00077079 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54519 0.00002 -0.00002 0.00004 0.00002 2.54520 R2 2.75546 0.00000 0.00000 -0.00001 -0.00001 2.75545 R3 2.05666 0.00000 0.00000 -0.00001 -0.00001 2.05665 R4 2.78429 0.00001 0.00002 0.00003 0.00005 2.78434 R5 2.05922 0.00000 -0.00003 0.00003 0.00000 2.05923 R6 2.81079 -0.00004 0.00006 -0.00015 -0.00009 2.81070 R7 2.53848 -0.00003 -0.00005 -0.00002 -0.00008 2.53841 R8 2.78423 0.00000 0.00004 -0.00002 0.00002 2.78425 R9 2.53834 -0.00003 -0.00001 0.00000 -0.00001 2.53833 R10 2.54517 0.00002 -0.00001 0.00004 0.00003 2.54520 R11 2.05937 0.00000 -0.00002 0.00004 0.00002 2.05939 R12 2.05661 -0.00001 -0.00001 -0.00002 -0.00003 2.05658 R13 2.05240 -0.00001 0.00001 -0.00002 -0.00001 2.05239 R14 2.03713 0.00001 0.00001 0.00001 0.00002 2.03716 R15 2.03753 -0.00001 0.00007 -0.00005 0.00002 2.03755 R16 2.05299 -0.00001 -0.00011 0.00004 -0.00007 2.05292 R17 2.65294 -0.00014 -0.00018 -0.00016 -0.00033 2.65261 R18 2.65805 0.00015 0.00010 0.00010 0.00020 2.65825 R19 4.24936 0.00000 0.00075 -0.00251 -0.00176 4.24760 A1 2.10622 0.00000 0.00002 -0.00003 -0.00001 2.10621 A2 2.12969 0.00000 0.00001 -0.00001 0.00000 2.12968 A3 2.04727 0.00000 -0.00003 0.00004 0.00001 2.04729 A4 2.13230 0.00000 -0.00001 0.00003 0.00003 2.13233 A5 2.12058 0.00000 0.00004 -0.00010 -0.00006 2.12052 A6 2.03031 0.00001 -0.00004 0.00006 0.00002 2.03033 A7 2.04461 0.00000 0.00001 0.00000 0.00003 2.04464 A8 2.09923 0.00001 0.00001 -0.00010 -0.00010 2.09913 A9 2.13934 -0.00001 -0.00002 0.00010 0.00007 2.13941 A10 2.04477 0.00001 -0.00002 0.00001 0.00001 2.04478 A11 2.13913 -0.00003 0.00006 0.00005 0.00010 2.13923 A12 2.09928 0.00002 -0.00004 -0.00006 -0.00011 2.09917 A13 2.13235 0.00000 0.00000 0.00005 0.00006 2.13241 A14 2.03021 0.00000 -0.00003 0.00004 0.00001 2.03021 A15 2.12063 0.00000 0.00003 -0.00009 -0.00006 2.12056 A16 2.10601 -0.00001 0.00001 -0.00005 -0.00003 2.10598 A17 2.04741 0.00000 -0.00003 0.00005 0.00002 2.04743 A18 2.12976 0.00000 0.00002 0.00000 0.00001 2.12977 A19 2.15091 0.00001 0.00005 0.00007 0.00011 2.15102 A20 2.15700 0.00001 -0.00002 0.00007 0.00005 2.15705 A21 1.97527 -0.00002 -0.00003 -0.00013 -0.00016 1.97511 A22 2.15758 0.00002 -0.00015 0.00007 -0.00008 2.15750 A23 2.15120 -0.00003 0.00039 -0.00006 0.00033 2.15153 A24 1.97440 0.00001 -0.00025 -0.00001 -0.00026 1.97414 A25 2.42054 0.00004 0.00043 0.00041 0.00084 2.42138 A26 2.54589 -0.00002 0.00079 0.00378 0.00458 2.55047 A27 2.82487 -0.00001 0.01344 0.00672 0.02016 2.84504 D1 0.00142 0.00000 -0.00068 -0.00021 -0.00089 0.00053 D2 -3.13975 0.00000 -0.00018 -0.00014 -0.00032 -3.14007 D3 -3.14111 0.00000 -0.00073 -0.00025 -0.00098 3.14110 D4 0.00090 -0.00001 -0.00024 -0.00017 -0.00041 0.00049 D5 0.00453 0.00000 -0.00241 -0.00040 -0.00281 0.00172 D6 -3.13830 0.00000 -0.00227 -0.00030 -0.00257 -3.14087 D7 -3.13617 0.00000 -0.00235 -0.00037 -0.00272 -3.13889 D8 0.00418 0.00000 -0.00221 -0.00027 -0.00248 0.00170 D9 -0.01155 0.00000 0.00618 0.00121 0.00739 -0.00416 D10 3.12980 0.00000 0.00698 0.00134 0.00832 3.13812 D11 3.12964 0.00001 0.00571 0.00114 0.00685 3.13649 D12 -0.01219 0.00000 0.00651 0.00127 0.00778 -0.00441 D13 0.01557 0.00000 -0.00850 -0.00159 -0.01008 0.00549 D14 -3.12376 0.00000 -0.00909 -0.00167 -0.01077 -3.13453 D15 -3.12577 0.00000 -0.00932 -0.00172 -0.01103 -3.13681 D16 0.01808 0.00000 -0.00991 -0.00181 -0.01172 0.00636 D17 -3.14079 0.00001 -0.00067 -0.00004 -0.00072 -3.14151 D18 0.00497 0.00000 -0.00075 -0.00007 -0.00082 0.00415 D19 0.00054 0.00001 0.00017 0.00009 0.00027 0.00081 D20 -3.13688 0.00000 0.00009 0.00007 0.00016 -3.13672 D21 -0.01059 0.00000 0.00593 0.00107 0.00701 -0.00358 D22 3.13317 0.00000 0.00539 0.00096 0.00635 3.13952 D23 3.12880 0.00000 0.00652 0.00116 0.00768 3.13648 D24 -0.01063 0.00000 0.00598 0.00105 0.00702 -0.00360 D25 3.13717 0.00001 -0.00020 -0.00006 -0.00026 3.13691 D26 -0.00036 0.00001 -0.00023 -0.00006 -0.00029 -0.00065 D27 -0.00210 0.00000 -0.00082 -0.00015 -0.00097 -0.00307 D28 -3.13963 0.00001 -0.00085 -0.00015 -0.00100 -3.14062 D29 0.00042 0.00000 -0.00042 -0.00007 -0.00049 -0.00007 D30 -3.13988 0.00000 -0.00057 -0.00017 -0.00074 -3.14062 D31 3.13974 0.00000 0.00015 0.00005 0.00020 3.13993 D32 -0.00056 0.00000 0.00000 -0.00005 -0.00005 -0.00061 D33 -1.38044 0.00002 0.03016 0.00087 0.03103 -1.34941 D34 1.76483 0.00002 0.03014 0.00087 0.03100 1.79584 D35 -1.76221 0.00005 -0.00775 0.00513 -0.00262 -1.76482 D36 -0.75739 0.00000 -0.03261 -0.01118 -0.04378 -0.80117 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.076247 0.001800 NO RMS Displacement 0.016329 0.001200 NO Predicted change in Energy=-3.522290D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.314086 -1.024933 0.689831 2 6 0 2.070879 -1.351032 1.092496 3 6 0 0.903047 -0.502030 0.798734 4 6 0 1.149244 0.750100 0.034675 5 6 0 2.538492 1.029714 -0.368567 6 6 0 3.554759 0.200238 -0.063263 7 1 0 -1.213936 -0.277920 1.026028 8 1 0 4.175064 -1.653689 0.908589 9 1 0 1.876035 -2.262460 1.657097 10 6 0 -0.320881 -0.866226 1.215545 11 6 0 0.165696 1.607115 -0.285355 12 1 0 2.703083 1.949522 -0.929364 13 1 0 4.580197 0.409647 -0.361604 14 1 0 0.325566 2.521059 -0.834647 15 8 0 -5.388935 0.966177 -1.006206 16 16 0 -4.142945 0.393869 -0.705627 17 8 0 -2.992029 0.699485 0.043205 18 1 0 -0.874015 1.449966 -0.012452 19 1 0 -0.517206 -1.767329 1.773747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346864 0.000000 3 C 2.469493 1.473408 0.000000 4 C 2.875154 2.526490 1.487356 0.000000 5 C 2.437893 2.832193 2.526561 1.473363 0.000000 6 C 1.458121 2.438056 2.875377 2.469502 1.346862 7 H 4.601526 3.456298 2.140912 2.761199 4.211355 8 H 1.088335 2.133780 3.470516 3.962009 3.392660 9 H 2.129570 1.089697 2.186916 3.497998 3.921807 10 C 3.676213 2.443500 1.343268 2.483592 3.778890 11 C 4.217940 3.778733 2.483431 1.343227 2.443456 12 H 3.441293 3.921894 3.498079 2.186870 1.089784 13 H 2.183248 3.392797 3.962193 3.470502 2.133797 14 H 4.881531 4.664020 3.484320 2.137864 2.708945 15 O 9.087554 8.088439 6.708389 6.624040 7.953284 16 S 7.718006 6.699966 5.341140 5.355577 6.720082 17 O 6.569538 5.562254 4.145610 4.141591 5.555652 18 H 4.915131 4.211757 2.761569 2.141404 3.456680 19 H 4.050286 2.708429 2.137463 3.484088 4.663715 6 7 8 9 10 6 C 0.000000 7 H 4.914839 0.000000 8 H 2.183190 5.563080 0.000000 9 H 3.441313 3.726200 2.493272 0.000000 10 C 4.218208 1.086080 4.574696 2.640241 0.000000 11 C 3.676190 2.678892 5.304090 4.655318 2.933747 12 H 2.129665 4.912035 4.304407 5.011444 4.655473 13 H 1.088294 5.997520 2.456599 4.304394 5.304320 14 H 4.050793 3.696817 5.940204 5.612022 4.011842 15 O 9.025822 4.807117 10.099516 8.384334 5.829156 16 S 7.726886 3.468288 8.717079 6.990469 4.459475 17 O 6.566659 2.254523 7.592993 5.922483 3.310720 18 H 4.602004 2.044401 5.997849 4.912461 2.679306 19 H 4.881272 1.806338 4.772715 2.446704 1.078016 11 12 13 14 15 11 C 0.000000 12 H 2.640137 0.000000 13 H 4.574665 2.493415 0.000000 14 H 1.078227 2.447083 4.773229 0.000000 15 O 5.637762 8.151910 10.005440 5.924746 0.000000 16 S 4.495885 7.024116 8.729937 4.950674 1.403701 17 O 3.301964 5.911242 7.588575 3.885252 2.630123 18 H 1.086357 3.726381 5.563506 1.806167 4.648236 19 H 4.011623 5.611777 5.939904 5.089621 6.239707 16 17 18 19 16 S 0.000000 17 O 1.406684 0.000000 18 H 3.504530 2.247732 0.000000 19 H 4.895310 3.899320 3.697134 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.970985 -0.689055 -0.325157 2 6 0 2.849448 -1.395477 -0.086064 3 6 0 1.555373 -0.745148 0.184809 4 6 0 1.531164 0.742000 0.190468 5 6 0 2.801726 1.436311 -0.082301 6 6 0 3.946282 0.768857 -0.324242 7 1 0 -0.517427 -1.059092 0.618915 8 1 0 4.925704 -1.172004 -0.524518 9 1 0 2.852945 -2.485161 -0.082143 10 6 0 0.459528 -1.487269 0.414485 11 6 0 0.413180 1.446055 0.432705 12 1 0 2.768047 2.525561 -0.076796 13 1 0 4.883640 1.284235 -0.524565 14 1 0 0.377264 2.523612 0.445088 15 8 0 -5.064835 0.270409 -0.194644 16 16 0 -3.727274 -0.137372 -0.317212 17 8 0 -2.526530 -0.057476 0.411204 18 1 0 -0.548349 0.984965 0.640141 19 1 0 0.459365 -2.565278 0.418572 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8944174 0.3033128 0.2794305 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 307.6001867708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001876 -0.000036 0.000493 Ang= 0.22 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) = -0.155763107686E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9995 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 0.000003517 0.000001569 0.000000735 2 6 0.000001400 -0.000000758 -0.000001895 3 6 0.000007052 0.000012326 -0.000007549 4 6 -0.000013488 -0.000005224 0.000005844 5 6 -0.000000046 0.000000001 -0.000000445 6 6 -0.000001909 -0.000001953 0.000000229 7 1 -0.000004200 -0.000000478 -0.000000149 8 1 -0.000001662 -0.000000584 -0.000001714 9 1 0.000000777 0.000000323 -0.000000306 10 6 0.000016025 -0.000009994 0.000011812 11 6 0.000021024 -0.000029810 -0.000001088 12 1 0.000001109 -0.000000389 0.000000958 13 1 -0.000000489 0.000001316 0.000000863 14 1 -0.000001298 -0.000001838 0.000003677 15 8 0.000024525 0.000007460 -0.000018845 16 16 -0.000041733 0.000008298 0.000027992 17 8 0.000006560 -0.000042505 -0.000009324 18 1 -0.000012964 0.000061585 -0.000007924 19 1 -0.000004201 0.000000654 -0.000002870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061585 RMS 0.000014510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000055901 RMS 0.000012999 Search for a local minimum. Step number 53 out of a maximum of 92 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -3.12D-07 DEPred=-3.52D-07 R= 8.86D-01 Trust test= 8.86D-01 RLast= 7.22D-02 DXMaxT set to 7.49D-01 ITU= 0 1 -1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 -1 1 1 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 ITU= -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00019 0.00058 0.00077 0.00161 0.00346 Eigenvalues --- 0.00806 0.01423 0.01617 0.01843 0.01947 Eigenvalues --- 0.02001 0.02068 0.02193 0.02333 0.02413 Eigenvalues --- 0.02908 0.03386 0.04319 0.04881 0.07869 Eigenvalues --- 0.14231 0.15747 0.15989 0.16001 0.16009 Eigenvalues --- 0.16046 0.16207 0.18816 0.21965 0.22546 Eigenvalues --- 0.24384 0.24664 0.28262 0.34594 0.34759 Eigenvalues --- 0.34841 0.34986 0.35038 0.35400 0.35691 Eigenvalues --- 0.35852 0.35914 0.36467 0.38258 0.38557 Eigenvalues --- 0.52892 0.55048 0.58575 0.68822 0.87603 Eigenvalues --- 0.99077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-3.52513216D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79540 0.43083 -0.21177 -0.17503 0.16057 Iteration 1 RMS(Cart)= 0.00589684 RMS(Int)= 0.00003293 Iteration 2 RMS(Cart)= 0.00003835 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54520 0.00000 -0.00001 0.00001 0.00000 2.54520 R2 2.75545 -0.00001 0.00001 -0.00002 -0.00001 2.75544 R3 2.05665 0.00000 0.00001 -0.00001 0.00000 2.05665 R4 2.78434 0.00000 0.00000 0.00002 0.00002 2.78436 R5 2.05923 0.00000 -0.00002 0.00001 -0.00001 2.05922 R6 2.81070 0.00000 0.00005 -0.00008 -0.00002 2.81067 R7 2.53841 0.00000 -0.00001 0.00000 -0.00001 2.53840 R8 2.78425 0.00000 0.00000 0.00000 0.00000 2.78426 R9 2.53833 0.00001 0.00000 -0.00002 -0.00001 2.53832 R10 2.54520 0.00000 -0.00001 0.00001 0.00000 2.54520 R11 2.05939 0.00000 -0.00002 0.00001 0.00000 2.05939 R12 2.05658 0.00000 0.00000 -0.00001 -0.00001 2.05657 R13 2.05239 0.00000 0.00000 0.00000 -0.00001 2.05239 R14 2.03716 0.00000 0.00000 0.00001 0.00001 2.03716 R15 2.03755 0.00000 0.00003 -0.00002 0.00000 2.03756 R16 2.05292 0.00002 -0.00002 0.00002 0.00000 2.05292 R17 2.65261 -0.00001 -0.00005 -0.00004 -0.00009 2.65252 R18 2.65825 0.00001 0.00004 0.00005 0.00009 2.65833 R19 4.24760 0.00002 0.00107 0.00105 0.00212 4.24972 A1 2.10621 0.00000 0.00002 -0.00002 0.00000 2.10622 A2 2.12968 0.00000 -0.00001 0.00000 -0.00001 2.12968 A3 2.04729 0.00000 -0.00002 0.00002 0.00000 2.04729 A4 2.13233 0.00001 -0.00003 0.00002 0.00000 2.13233 A5 2.12052 0.00000 0.00004 -0.00004 0.00000 2.12052 A6 2.03033 0.00000 -0.00001 0.00002 0.00001 2.03034 A7 2.04464 0.00000 -0.00001 0.00000 0.00000 2.04464 A8 2.09913 -0.00002 0.00003 -0.00004 -0.00001 2.09912 A9 2.13941 0.00002 -0.00002 0.00004 0.00002 2.13943 A10 2.04478 -0.00001 0.00000 -0.00001 0.00000 2.04478 A11 2.13923 0.00005 -0.00004 0.00008 0.00004 2.13927 A12 2.09917 -0.00004 0.00004 -0.00007 -0.00003 2.09914 A13 2.13241 0.00001 -0.00002 0.00003 0.00001 2.13242 A14 2.03021 0.00000 -0.00001 0.00002 0.00000 2.03022 A15 2.12056 -0.00001 0.00003 -0.00004 -0.00001 2.12055 A16 2.10598 0.00000 0.00001 -0.00002 -0.00001 2.10597 A17 2.04743 0.00000 -0.00001 0.00002 0.00001 2.04744 A18 2.12977 0.00000 0.00000 0.00000 0.00000 2.12977 A19 2.15102 0.00000 0.00000 0.00003 0.00003 2.15105 A20 2.15705 0.00000 -0.00001 0.00005 0.00004 2.15708 A21 1.97511 0.00000 0.00001 -0.00008 -0.00007 1.97505 A22 2.15750 -0.00003 0.00001 -0.00003 -0.00002 2.15748 A23 2.15153 0.00006 0.00000 0.00014 0.00014 2.15167 A24 1.97414 -0.00003 -0.00002 -0.00010 -0.00012 1.97402 A25 2.42138 0.00000 0.00009 0.00001 0.00010 2.42148 A26 2.55047 -0.00002 -0.00105 0.00065 -0.00040 2.55007 A27 2.84504 -0.00001 -0.00557 -0.00097 -0.00653 2.83850 D1 0.00053 0.00000 -0.00004 0.00002 -0.00002 0.00051 D2 -3.14007 0.00000 -0.00009 -0.00002 -0.00011 -3.14019 D3 3.14110 0.00000 -0.00004 0.00002 -0.00002 3.14108 D4 0.00049 0.00000 -0.00009 -0.00002 -0.00012 0.00038 D5 0.00172 0.00000 0.00031 0.00022 0.00053 0.00226 D6 -3.14087 0.00000 0.00032 0.00026 0.00057 -3.14030 D7 -3.13889 0.00000 0.00031 0.00022 0.00054 -3.13835 D8 0.00170 0.00000 0.00032 0.00026 0.00057 0.00228 D9 -0.00416 0.00000 -0.00054 -0.00050 -0.00104 -0.00520 D10 3.13812 0.00000 -0.00056 -0.00059 -0.00115 3.13697 D11 3.13649 0.00000 -0.00049 -0.00046 -0.00095 3.13554 D12 -0.00441 0.00000 -0.00051 -0.00055 -0.00106 -0.00548 D13 0.00549 0.00000 0.00083 0.00072 0.00156 0.00705 D14 -3.13453 0.00000 0.00095 0.00078 0.00173 -3.13280 D15 -3.13681 0.00000 0.00086 0.00082 0.00168 -3.13513 D16 0.00636 0.00000 0.00097 0.00088 0.00185 0.00820 D17 -3.14151 0.00000 0.00020 0.00010 0.00030 -3.14121 D18 0.00415 0.00000 0.00015 0.00006 0.00021 0.00436 D19 0.00081 0.00000 0.00018 0.00000 0.00018 0.00099 D20 -3.13672 0.00000 0.00012 -0.00004 0.00009 -3.13663 D21 -0.00358 0.00000 -0.00061 -0.00053 -0.00113 -0.00472 D22 3.13952 0.00000 -0.00055 -0.00050 -0.00105 3.13848 D23 3.13648 0.00000 -0.00072 -0.00059 -0.00130 3.13518 D24 -0.00360 0.00000 -0.00066 -0.00056 -0.00122 -0.00482 D25 3.13691 0.00000 -0.00008 -0.00001 -0.00009 3.13682 D26 -0.00065 0.00000 -0.00004 0.00003 0.00000 -0.00065 D27 -0.00307 0.00000 0.00004 0.00005 0.00009 -0.00298 D28 -3.14062 0.00000 0.00008 0.00009 0.00017 -3.14045 D29 -0.00007 0.00000 0.00003 0.00005 0.00008 0.00001 D30 -3.14062 0.00000 0.00003 0.00002 0.00004 -3.14057 D31 3.13993 0.00000 -0.00003 0.00002 -0.00001 3.13992 D32 -0.00061 0.00000 -0.00004 -0.00001 -0.00005 -0.00066 D33 -1.34941 0.00000 -0.00656 0.00086 -0.00570 -1.35512 D34 1.79584 0.00000 -0.00653 0.00090 -0.00563 1.79021 D35 -1.76482 0.00005 0.00023 0.00154 0.00177 -1.76306 D36 -0.80117 0.00000 0.01665 -0.00271 0.01394 -0.78723 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.028898 0.001800 NO RMS Displacement 0.005903 0.001200 NO Predicted change in Energy=-1.529152D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.313099 -1.026202 0.686666 2 6 0 2.070553 -1.351052 1.092367 3 6 0 0.902776 -0.501126 0.801011 4 6 0 1.148491 0.751161 0.037080 5 6 0 2.536919 1.028998 -0.370204 6 6 0 3.553083 0.198453 -0.067477 7 1 0 -1.213729 -0.275935 1.031763 8 1 0 4.174034 -1.655625 0.903667 9 1 0 1.876223 -2.262136 1.657695 10 6 0 -0.320679 -0.864756 1.219684 11 6 0 0.165311 1.609973 -0.279206 12 1 0 2.701012 1.948444 -0.931738 13 1 0 4.577913 0.406576 -0.368773 14 1 0 0.324932 2.524092 -0.828283 15 8 0 -5.382611 0.960294 -1.021498 16 16 0 -4.138408 0.390419 -0.709334 17 8 0 -2.992243 0.701208 0.044723 18 1 0 -0.873819 1.454419 -0.003182 19 1 0 -0.516655 -1.765932 1.777899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346864 0.000000 3 C 2.469502 1.473420 0.000000 4 C 2.875154 2.526486 1.487343 0.000000 5 C 2.437883 2.832181 2.526548 1.473366 0.000000 6 C 1.458116 2.438052 2.875380 2.469511 1.346863 7 H 4.601539 3.456307 2.140923 2.761232 4.211380 8 H 1.088334 2.133776 3.470523 3.962007 3.392653 9 H 2.129564 1.089693 2.186930 3.497991 3.921792 10 C 3.676210 2.443498 1.343263 2.483586 3.778877 11 C 4.217926 3.778735 2.483438 1.343219 2.443428 12 H 3.441279 3.921882 3.498066 2.186874 1.089784 13 H 2.183244 3.392792 3.962190 3.470504 2.133792 14 H 4.881476 4.663994 3.484315 2.137847 2.708880 15 O 9.081815 8.084578 6.705473 6.619638 7.946562 16 S 7.712366 6.695524 5.337558 5.351501 6.714371 17 O 6.569122 5.562484 4.145931 4.141042 5.554389 18 H 4.915247 4.211915 2.761734 2.141479 3.456707 19 H 4.050310 2.708455 2.137482 3.484095 4.663721 6 7 8 9 10 6 C 0.000000 7 H 4.914862 0.000000 8 H 2.183187 5.563087 0.000000 9 H 3.441303 3.726202 2.493260 0.000000 10 C 4.218202 1.086077 4.574689 2.640246 0.000000 11 C 3.676169 2.679000 5.304072 4.655323 2.933793 12 H 2.129658 4.912067 4.304395 5.011429 4.655462 13 H 1.088289 5.997536 2.456602 4.304384 5.304308 14 H 4.050727 3.696945 5.940141 5.612002 4.011892 15 O 9.018713 4.808713 10.093500 8.381694 5.828967 16 S 7.720613 3.468313 8.711185 6.986748 4.457761 17 O 6.565564 2.256583 7.592625 5.923262 3.312103 18 H 4.602070 2.044694 5.997964 4.912639 2.679541 19 H 4.881290 1.806300 4.772736 2.446740 1.078020 11 12 13 14 15 11 C 0.000000 12 H 2.640103 0.000000 13 H 4.574631 2.493400 0.000000 14 H 1.078229 2.447005 4.773141 0.000000 15 O 5.634937 8.144290 9.997234 5.921050 0.000000 16 S 4.493808 7.018160 8.722986 4.948546 1.403654 17 O 3.301655 5.909503 7.587163 3.884417 2.630174 18 H 1.086360 3.726352 5.563544 1.806100 4.648690 19 H 4.011670 5.611783 5.939917 5.089672 6.240709 16 17 18 19 16 S 0.000000 17 O 1.406729 0.000000 18 H 3.505465 2.248853 0.000000 19 H 4.894207 3.901180 3.697360 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.968804 -0.687768 -0.330417 2 6 0 2.848580 -1.394976 -0.087520 3 6 0 1.554860 -0.745547 0.187245 4 6 0 1.529812 0.741571 0.193818 5 6 0 2.798798 1.436766 -0.084007 6 6 0 3.942973 0.770119 -0.329942 7 1 0 -0.516658 -1.060992 0.626402 8 1 0 4.923259 -1.170052 -0.532627 9 1 0 2.852921 -2.484652 -0.083328 10 6 0 0.460058 -1.488444 0.419343 11 6 0 0.412541 1.444882 0.441400 12 1 0 2.764301 2.525991 -0.078767 13 1 0 4.879166 1.286154 -0.533956 14 1 0 0.376132 2.522416 0.454590 15 8 0 -5.061168 0.273095 -0.205077 16 16 0 -3.723971 -0.138551 -0.317758 17 8 0 -2.527180 -0.057908 0.417140 18 1 0 -0.547870 0.983293 0.652878 19 1 0 0.460520 -2.566458 0.422895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8860092 0.3036393 0.2797749 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 307.6181289175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000170 0.000011 -0.000059 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155764974458E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9995 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 0.000001340 -0.000001133 0.000003631 2 6 -0.000002513 0.000004804 -0.000001795 3 6 0.000013708 0.000001273 -0.000005587 4 6 -0.000007629 -0.000003831 0.000005846 5 6 0.000001622 -0.000000870 -0.000001473 6 6 -0.000005022 0.000000129 -0.000002259 7 1 -0.000000496 0.000002220 -0.000001161 8 1 -0.000000772 -0.000002658 -0.000003672 9 1 -0.000000424 0.000000337 0.000002183 10 6 -0.000004345 -0.000009153 0.000007828 11 6 0.000009312 -0.000017728 0.000004424 12 1 0.000000698 0.000001097 0.000000574 13 1 0.000002801 0.000002859 0.000001938 14 1 -0.000000111 0.000000483 -0.000001335 15 8 -0.000013723 0.000028974 -0.000026342 16 16 0.000043734 -0.000003972 0.000062184 17 8 -0.000026622 -0.000053895 -0.000028292 18 1 -0.000011591 0.000050025 -0.000013346 19 1 0.000000032 0.000001039 -0.000003345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062184 RMS 0.000016655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000049678 RMS 0.000009746 Search for a local minimum. Step number 54 out of a maximum of 92 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -1.87D-07 DEPred=-1.53D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.82D-02 DXMaxT set to 7.49D-01 ITU= 0 0 1 -1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 -1 1 1 1 1 0 1 -1 1 1 0 0 -1 1 1 ITU= -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00016 0.00058 0.00079 0.00200 0.00330 Eigenvalues --- 0.00804 0.01253 0.01595 0.01804 0.01857 Eigenvalues --- 0.01992 0.02020 0.02155 0.02295 0.02400 Eigenvalues --- 0.02567 0.03302 0.03529 0.04806 0.08145 Eigenvalues --- 0.14398 0.15747 0.15993 0.16001 0.16009 Eigenvalues --- 0.16049 0.16208 0.18976 0.21973 0.22527 Eigenvalues --- 0.24433 0.24685 0.27507 0.34593 0.34766 Eigenvalues --- 0.34843 0.34990 0.35094 0.35439 0.35690 Eigenvalues --- 0.35863 0.35940 0.36481 0.38241 0.38747 Eigenvalues --- 0.52893 0.55052 0.58841 0.69065 0.91469 Eigenvalues --- 1.05089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-2.30447097D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28035 -0.17684 0.03851 -0.19737 0.05536 Iteration 1 RMS(Cart)= 0.00632459 RMS(Int)= 0.00004420 Iteration 2 RMS(Cart)= 0.00005135 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54520 0.00000 0.00001 -0.00001 0.00000 2.54521 R2 2.75544 0.00000 0.00000 0.00000 0.00000 2.75544 R3 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R4 2.78436 0.00000 0.00001 0.00000 0.00001 2.78437 R5 2.05922 0.00000 0.00000 0.00000 -0.00001 2.05922 R6 2.81067 0.00000 -0.00002 -0.00001 -0.00003 2.81064 R7 2.53840 0.00001 -0.00001 -0.00001 -0.00001 2.53839 R8 2.78426 0.00000 0.00000 0.00000 0.00000 2.78425 R9 2.53832 0.00000 0.00000 -0.00001 -0.00002 2.53830 R10 2.54520 0.00000 0.00001 -0.00001 0.00000 2.54520 R11 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R12 2.05657 0.00000 -0.00001 0.00000 -0.00001 2.05656 R13 2.05239 0.00000 -0.00001 0.00001 0.00000 2.05239 R14 2.03716 0.00000 0.00000 0.00000 0.00001 2.03717 R15 2.03756 0.00000 0.00000 -0.00001 -0.00001 2.03755 R16 2.05292 0.00000 0.00000 0.00001 0.00002 2.05294 R17 2.65252 0.00003 -0.00008 -0.00003 -0.00011 2.65241 R18 2.65833 -0.00005 0.00007 0.00004 0.00011 2.65844 R19 4.24972 0.00001 0.00042 -0.00038 0.00004 4.24975 A1 2.10622 0.00000 0.00001 0.00000 0.00001 2.10622 A2 2.12968 0.00000 -0.00001 0.00000 -0.00001 2.12967 A3 2.04729 0.00000 0.00000 0.00000 0.00001 2.04730 A4 2.13233 0.00000 -0.00001 0.00000 -0.00001 2.13232 A5 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 A6 2.03034 0.00000 0.00001 0.00000 0.00001 2.03035 A7 2.04464 0.00000 0.00000 0.00000 -0.00001 2.04463 A8 2.09912 0.00000 -0.00001 0.00001 0.00000 2.09912 A9 2.13943 0.00000 0.00001 -0.00001 0.00001 2.13944 A10 2.04478 0.00000 0.00000 0.00000 0.00001 2.04479 A11 2.13927 0.00001 0.00000 -0.00002 -0.00002 2.13925 A12 2.09914 -0.00001 0.00000 0.00001 0.00001 2.09915 A13 2.13242 0.00000 0.00000 0.00000 0.00000 2.13241 A14 2.03022 0.00000 0.00001 0.00000 0.00001 2.03023 A15 2.12055 0.00000 -0.00001 0.00000 -0.00001 2.12054 A16 2.10597 0.00000 -0.00001 0.00000 -0.00001 2.10597 A17 2.04744 0.00000 0.00001 0.00000 0.00001 2.04745 A18 2.12977 0.00000 0.00000 0.00000 0.00000 2.12977 A19 2.15105 0.00000 0.00002 0.00002 0.00004 2.15109 A20 2.15708 0.00000 0.00002 0.00003 0.00005 2.15713 A21 1.97505 0.00000 -0.00004 -0.00004 -0.00009 1.97496 A22 2.15748 -0.00001 0.00003 0.00002 0.00005 2.15753 A23 2.15167 0.00001 0.00000 -0.00001 -0.00001 2.15167 A24 1.97402 -0.00001 -0.00003 0.00000 -0.00004 1.97398 A25 2.42148 -0.00001 0.00013 -0.00002 0.00012 2.42160 A26 2.55007 -0.00003 -0.00077 -0.00045 -0.00122 2.54886 A27 2.83850 -0.00001 -0.00563 -0.00044 -0.00608 2.83243 D1 0.00051 0.00000 -0.00002 -0.00001 -0.00003 0.00048 D2 -3.14019 0.00000 -0.00010 -0.00003 -0.00013 -3.14032 D3 3.14108 0.00000 -0.00003 -0.00001 -0.00003 3.14104 D4 0.00038 0.00000 -0.00011 -0.00003 -0.00014 0.00024 D5 0.00226 0.00000 0.00045 0.00007 0.00052 0.00278 D6 -3.14030 0.00000 0.00047 0.00009 0.00056 -3.13974 D7 -3.13835 0.00000 0.00045 0.00007 0.00053 -3.13783 D8 0.00228 0.00000 0.00048 0.00009 0.00056 0.00284 D9 -0.00520 0.00000 -0.00085 -0.00015 -0.00100 -0.00620 D10 3.13697 0.00000 -0.00094 -0.00018 -0.00112 3.13585 D11 3.13554 0.00000 -0.00077 -0.00013 -0.00090 3.13464 D12 -0.00548 0.00000 -0.00086 -0.00016 -0.00102 -0.00649 D13 0.00705 0.00000 0.00128 0.00024 0.00152 0.00857 D14 -3.13280 0.00000 0.00143 0.00027 0.00170 -3.13111 D15 -3.13513 0.00000 0.00136 0.00027 0.00164 -3.13350 D16 0.00820 0.00000 0.00151 0.00030 0.00181 0.01002 D17 -3.14121 0.00000 0.00027 0.00004 0.00031 -3.14090 D18 0.00436 0.00000 0.00021 0.00001 0.00022 0.00457 D19 0.00099 0.00000 0.00018 0.00000 0.00019 0.00118 D20 -3.13663 0.00000 0.00012 -0.00002 0.00010 -3.13654 D21 -0.00472 0.00000 -0.00093 -0.00019 -0.00111 -0.00583 D22 3.13848 0.00000 -0.00084 -0.00018 -0.00102 3.13745 D23 3.13518 0.00000 -0.00107 -0.00022 -0.00129 3.13389 D24 -0.00482 0.00000 -0.00099 -0.00021 -0.00120 -0.00602 D25 3.13682 0.00000 -0.00008 -0.00002 -0.00010 3.13672 D26 -0.00065 0.00000 -0.00002 0.00003 0.00002 -0.00063 D27 -0.00298 0.00000 0.00007 0.00002 0.00009 -0.00289 D28 -3.14045 0.00000 0.00014 0.00006 0.00020 -3.14025 D29 0.00001 0.00000 0.00006 0.00003 0.00009 0.00010 D30 -3.14057 0.00000 0.00003 0.00002 0.00005 -3.14052 D31 3.13992 0.00000 -0.00003 0.00002 -0.00001 3.13992 D32 -0.00066 0.00000 -0.00005 0.00001 -0.00004 -0.00071 D33 -1.35512 0.00001 -0.00889 -0.00057 -0.00945 -1.36457 D34 1.79021 0.00001 -0.00883 -0.00052 -0.00935 1.78086 D35 -1.76306 0.00005 0.00216 0.00264 0.00479 -1.75827 D36 -0.78723 0.00000 0.01690 -0.00023 0.01667 -0.77057 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.034037 0.001800 NO RMS Displacement 0.006340 0.001200 NO Predicted change in Energy=-1.270907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.312523 -1.026986 0.683452 2 6 0 2.070880 -1.351046 1.092538 3 6 0 0.902738 -0.500751 0.803695 4 6 0 1.147259 0.751627 0.039558 5 6 0 2.534632 1.028218 -0.372137 6 6 0 3.551115 0.197107 -0.072038 7 1 0 -1.213323 -0.275303 1.038377 8 1 0 4.173728 -1.656664 0.898630 9 1 0 1.877585 -2.261763 1.658802 10 6 0 -0.319986 -0.864223 1.224611 11 6 0 0.163969 1.611690 -0.272926 12 1 0 2.697697 1.947261 -0.934630 13 1 0 4.575171 0.404335 -0.376552 14 1 0 0.322693 2.525955 -0.822010 15 8 0 -5.374442 0.958484 -1.039509 16 16 0 -4.133879 0.388616 -0.713420 17 8 0 -2.992651 0.702983 0.046726 18 1 0 -0.874387 1.457156 0.006600 19 1 0 -0.515121 -1.765422 1.783093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.469503 1.473427 0.000000 4 C 2.875140 2.526475 1.487329 0.000000 5 C 2.437878 2.832179 2.526541 1.473363 0.000000 6 C 1.458114 2.438055 2.875381 2.469508 1.346864 7 H 4.601552 3.456319 2.140938 2.761263 4.211399 8 H 1.088334 2.133770 3.470522 3.961993 3.392651 9 H 2.129561 1.089690 2.186938 3.497978 3.921786 10 C 3.676203 2.443498 1.343256 2.483573 3.778861 11 C 4.217898 3.778704 2.483405 1.343210 2.443425 12 H 3.441271 3.921880 3.498059 2.186879 1.089783 13 H 2.183247 3.392795 3.962187 3.470495 2.133787 14 H 4.881484 4.663988 3.484297 2.137861 2.708925 15 O 9.076015 8.081607 6.702967 6.613605 7.937488 16 S 7.707404 6.692304 5.334803 5.346884 6.707802 17 O 6.569128 5.563462 4.146810 4.140203 5.552665 18 H 4.915212 4.211871 2.761691 2.141474 3.456710 19 H 4.050353 2.708500 2.137507 3.484101 4.663736 6 7 8 9 10 6 C 0.000000 7 H 4.914882 0.000000 8 H 2.183189 5.563093 0.000000 9 H 3.441302 3.726213 2.493247 0.000000 10 C 4.218193 1.086075 4.574680 2.640258 0.000000 11 C 3.676161 2.679028 5.304041 4.655286 2.933765 12 H 2.129654 4.912089 4.304392 5.011423 4.655446 13 H 1.088284 5.997548 2.456616 4.304383 5.304293 14 H 4.050765 3.696949 5.940149 5.611984 4.011858 15 O 9.010065 4.811939 10.087762 8.381097 5.830611 16 S 7.714090 3.469759 8.706217 6.984958 4.457729 17 O 6.564366 2.259740 7.592804 5.925176 3.314617 18 H 4.602063 2.044714 5.997922 4.912585 2.679499 19 H 4.881323 1.806251 4.772778 2.446803 1.078025 11 12 13 14 15 11 C 0.000000 12 H 2.640120 0.000000 13 H 4.574619 2.493387 0.000000 14 H 1.078224 2.447082 4.773182 0.000000 15 O 5.629239 8.133149 9.987061 5.912836 0.000000 16 S 4.490150 7.010616 8.715576 4.943789 1.403596 17 O 3.300330 5.906890 7.585531 3.881938 2.630231 18 H 1.086370 3.726379 5.563535 1.806081 4.646882 19 H 4.011640 5.611794 5.939948 5.089637 6.244978 16 17 18 19 16 S 0.000000 17 O 1.406787 0.000000 18 H 3.504924 2.248873 0.000000 19 H 4.895698 3.904631 3.697297 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.967254 -0.684580 -0.335843 2 6 0 2.848990 -1.393723 -0.089574 3 6 0 1.555016 -0.746517 0.189244 4 6 0 1.527752 0.740540 0.197348 5 6 0 2.794513 1.437929 -0.085079 6 6 0 3.938940 0.773259 -0.335166 7 1 0 -0.514955 -1.065561 0.633147 8 1 0 4.921903 -1.165226 -0.541012 9 1 0 2.855182 -2.483388 -0.085609 10 6 0 0.461931 -1.491292 0.423366 11 6 0 0.410498 1.441897 0.450443 12 1 0 2.758180 2.527092 -0.079629 13 1 0 4.873497 1.290912 -0.542529 14 1 0 0.372469 2.519353 0.464922 15 8 0 -5.056734 0.278388 -0.215854 16 16 0 -3.720872 -0.140073 -0.318060 17 8 0 -2.527942 -0.060438 0.423308 18 1 0 -0.548283 0.978623 0.665654 19 1 0 0.463995 -2.569312 0.425946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8771614 0.3039804 0.2801275 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 307.6371497296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000530 0.000013 -0.000148 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155766392464E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9995 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 -0.000000379 -0.000001879 0.000005826 2 6 -0.000003579 0.000008813 -0.000001751 3 6 0.000021828 -0.000010280 -0.000004334 4 6 0.000001200 0.000000218 0.000004014 5 6 0.000004002 -0.000002198 -0.000002544 6 6 -0.000008792 0.000000782 -0.000003472 7 1 0.000004312 0.000005034 -0.000003238 8 1 0.000000324 -0.000004451 -0.000006269 9 1 -0.000001164 0.000000386 0.000005197 10 6 -0.000033405 -0.000008474 0.000004948 11 6 0.000000940 -0.000009686 0.000013109 12 1 -0.000000269 0.000002055 0.000000525 13 1 0.000005925 0.000003673 0.000003228 14 1 0.000001792 0.000001459 -0.000005929 15 8 -0.000061176 0.000055202 -0.000036863 16 16 0.000148324 -0.000019246 0.000107705 17 8 -0.000070680 -0.000071963 -0.000053326 18 1 -0.000014398 0.000049928 -0.000022796 19 1 0.000005194 0.000000629 -0.000004029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148324 RMS 0.000032712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000117011 RMS 0.000019315 Search for a local minimum. Step number 55 out of a maximum of 92 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -1.42D-07 DEPred=-1.27D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.32D-02 DXMaxT set to 7.49D-01 ITU= 0 0 0 1 -1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 -1 1 1 1 1 0 1 -1 1 1 0 0 -1 1 ITU= 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00019 0.00053 0.00080 0.00164 0.00344 Eigenvalues --- 0.00658 0.00901 0.01555 0.01691 0.01849 Eigenvalues --- 0.01983 0.02010 0.02137 0.02266 0.02381 Eigenvalues --- 0.02464 0.03215 0.03441 0.04800 0.08174 Eigenvalues --- 0.14576 0.15754 0.15994 0.16002 0.16008 Eigenvalues --- 0.16051 0.16204 0.19119 0.21974 0.22532 Eigenvalues --- 0.24470 0.24725 0.27473 0.34600 0.34766 Eigenvalues --- 0.34845 0.34992 0.35100 0.35474 0.35694 Eigenvalues --- 0.35872 0.35973 0.36505 0.38255 0.39272 Eigenvalues --- 0.52894 0.55073 0.59106 0.69252 0.92928 Eigenvalues --- 1.18918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-4.49588580D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.43450 -1.33190 0.07224 -0.35278 0.17794 Iteration 1 RMS(Cart)= 0.00151848 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54521 R2 2.75544 0.00001 -0.00001 0.00000 -0.00001 2.75543 R3 2.05665 0.00000 -0.00001 0.00001 0.00000 2.05665 R4 2.78437 -0.00001 0.00002 -0.00001 0.00002 2.78439 R5 2.05922 0.00000 0.00000 -0.00001 -0.00001 2.05920 R6 2.81064 0.00000 -0.00006 0.00007 0.00001 2.81066 R7 2.53839 0.00002 -0.00003 0.00000 -0.00003 2.53836 R8 2.78425 0.00000 0.00000 0.00000 0.00000 2.78425 R9 2.53830 0.00000 -0.00003 0.00002 -0.00001 2.53829 R10 2.54520 0.00000 0.00000 0.00000 0.00000 2.54521 R11 2.05939 0.00000 0.00001 -0.00002 -0.00001 2.05938 R12 2.05656 0.00001 -0.00001 0.00001 -0.00001 2.05655 R13 2.05239 0.00000 0.00000 0.00001 0.00002 2.05240 R14 2.03717 0.00000 0.00002 -0.00001 0.00001 2.03719 R15 2.03755 0.00000 -0.00002 0.00001 -0.00001 2.03754 R16 2.05294 -0.00001 0.00001 0.00000 0.00000 2.05295 R17 2.65241 0.00009 -0.00018 -0.00002 -0.00020 2.65221 R18 2.65844 -0.00012 0.00016 0.00000 0.00016 2.65860 R19 4.24975 0.00000 0.00031 0.00088 0.00119 4.25094 A1 2.10622 0.00000 -0.00001 0.00001 0.00001 2.10623 A2 2.12967 0.00000 -0.00001 0.00000 0.00000 2.12966 A3 2.04730 0.00000 0.00001 -0.00002 0.00000 2.04729 A4 2.13232 0.00000 0.00001 -0.00001 0.00000 2.13232 A5 2.12052 0.00000 -0.00002 0.00004 0.00001 2.12053 A6 2.03035 0.00000 0.00001 -0.00003 -0.00001 2.03033 A7 2.04463 0.00000 0.00000 0.00000 -0.00001 2.04463 A8 2.09912 0.00001 -0.00003 0.00002 -0.00001 2.09911 A9 2.13944 -0.00001 0.00003 -0.00002 0.00001 2.13945 A10 2.04479 0.00000 0.00001 0.00000 0.00000 2.04479 A11 2.13925 -0.00002 0.00003 -0.00002 0.00001 2.13926 A12 2.09915 0.00002 -0.00004 0.00003 -0.00001 2.09914 A13 2.13241 -0.00001 0.00002 -0.00001 0.00001 2.13242 A14 2.03023 0.00000 0.00001 -0.00002 -0.00001 2.03022 A15 2.12054 0.00000 -0.00003 0.00004 0.00000 2.12055 A16 2.10597 0.00000 -0.00002 0.00001 0.00000 2.10596 A17 2.04745 0.00000 0.00002 -0.00002 0.00000 2.04745 A18 2.12977 0.00000 0.00000 0.00000 0.00000 2.12977 A19 2.15109 -0.00001 0.00009 0.00000 0.00008 2.15117 A20 2.15713 0.00000 0.00007 -0.00001 0.00007 2.15720 A21 1.97496 0.00001 -0.00016 0.00001 -0.00015 1.97481 A22 2.15753 0.00002 0.00000 -0.00001 -0.00001 2.15753 A23 2.15167 -0.00004 0.00013 -0.00003 0.00009 2.15176 A24 1.97398 0.00002 -0.00013 0.00004 -0.00009 1.97389 A25 2.42160 -0.00003 0.00025 0.00002 0.00027 2.42187 A26 2.54886 -0.00003 -0.00083 0.00013 -0.00069 2.54816 A27 2.83243 -0.00001 0.00032 0.00087 0.00118 2.83361 D1 0.00048 0.00000 -0.00023 -0.00003 -0.00026 0.00022 D2 -3.14032 0.00000 -0.00018 -0.00003 -0.00021 -3.14053 D3 3.14104 0.00000 -0.00026 -0.00002 -0.00027 3.14077 D4 0.00024 0.00000 -0.00021 -0.00001 -0.00022 0.00002 D5 0.00278 0.00000 -0.00027 -0.00001 -0.00027 0.00250 D6 -3.13974 0.00000 -0.00017 -0.00002 -0.00019 -3.13993 D7 -3.13783 0.00000 -0.00024 -0.00002 -0.00027 -3.13809 D8 0.00284 0.00000 -0.00015 -0.00004 -0.00019 0.00265 D9 -0.00620 0.00000 0.00096 0.00006 0.00102 -0.00518 D10 3.13585 0.00000 0.00107 0.00008 0.00115 3.13700 D11 3.13464 0.00000 0.00092 0.00005 0.00097 3.13561 D12 -0.00649 0.00000 0.00102 0.00007 0.00109 -0.00540 D13 0.00857 0.00000 -0.00119 -0.00004 -0.00123 0.00734 D14 -3.13111 0.00000 -0.00121 -0.00004 -0.00125 -3.13236 D15 -3.13350 0.00000 -0.00130 -0.00006 -0.00136 -3.13485 D16 0.01002 0.00000 -0.00132 -0.00006 -0.00138 0.00864 D17 -3.14090 0.00000 0.00007 -0.00002 0.00005 -3.14085 D18 0.00457 0.00000 -0.00005 -0.00003 -0.00008 0.00450 D19 0.00118 0.00000 0.00018 0.00000 0.00018 0.00136 D20 -3.13654 0.00000 0.00006 -0.00001 0.00005 -3.13648 D21 -0.00583 0.00000 0.00077 0.00001 0.00077 -0.00506 D22 3.13745 0.00000 0.00068 0.00001 0.00069 3.13814 D23 3.13389 0.00000 0.00079 0.00000 0.00079 3.13468 D24 -0.00602 0.00000 0.00070 0.00001 0.00072 -0.00530 D25 3.13672 0.00001 -0.00014 0.00002 -0.00012 3.13660 D26 -0.00063 0.00001 -0.00001 0.00000 -0.00001 -0.00064 D27 -0.00289 0.00001 -0.00016 0.00002 -0.00015 -0.00304 D28 -3.14025 0.00001 -0.00003 0.00000 -0.00003 -3.14028 D29 0.00010 0.00000 -0.00003 0.00002 -0.00001 0.00009 D30 -3.14052 0.00000 -0.00013 0.00004 -0.00009 -3.14061 D31 3.13992 0.00000 0.00007 0.00001 0.00008 3.13999 D32 -0.00071 0.00000 -0.00003 0.00003 -0.00001 -0.00071 D33 -1.36457 0.00002 0.00206 0.00014 0.00220 -1.36237 D34 1.78086 0.00001 0.00218 0.00012 0.00230 1.78316 D35 -1.75827 0.00005 0.00409 0.00484 0.00893 -1.74933 D36 -0.77057 0.00000 -0.00174 -0.00134 -0.00308 -0.77365 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007499 0.001800 NO RMS Displacement 0.001520 0.001200 NO Predicted change in Energy=-9.965854D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.312606 -1.027076 0.682915 2 6 0 2.070998 -1.351383 1.091912 3 6 0 0.902860 -0.500794 0.803883 4 6 0 1.147159 0.751503 0.039526 5 6 0 2.534558 1.028516 -0.371796 6 6 0 3.551127 0.197421 -0.071937 7 1 0 -1.212998 -0.274808 1.040223 8 1 0 4.173840 -1.656848 0.897706 9 1 0 1.877721 -2.262494 1.657533 10 6 0 -0.319613 -0.863872 1.225816 11 6 0 0.163656 1.611120 -0.273497 12 1 0 2.697550 1.947821 -0.933871 13 1 0 4.575184 0.404922 -0.376246 14 1 0 0.322245 2.525360 -0.822650 15 8 0 -5.372552 0.960991 -1.043478 16 16 0 -4.135228 0.387736 -0.711531 17 8 0 -2.993513 0.701780 0.048174 18 1 0 -0.874767 1.456345 0.005661 19 1 0 -0.514631 -1.764969 1.784516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.469511 1.473435 0.000000 4 C 2.875144 2.526484 1.487337 0.000000 5 C 2.437875 2.832181 2.526549 1.473362 0.000000 6 C 1.458111 2.438057 2.875393 2.469513 1.346866 7 H 4.601595 3.456345 2.140977 2.761350 4.211488 8 H 1.088334 2.133769 3.470530 3.961997 3.392648 9 H 2.129562 1.089682 2.186930 3.497977 3.921780 10 C 3.676193 2.443485 1.343240 2.483574 3.778861 11 C 4.217901 3.778719 2.483414 1.343206 2.443413 12 H 3.441265 3.921876 3.498059 2.186868 1.089778 13 H 2.183241 3.392793 3.962195 3.470496 2.133787 14 H 4.881474 4.663992 3.484298 2.137849 2.708900 15 O 9.075507 8.081671 6.703010 6.612369 7.935874 16 S 7.708205 6.692846 5.335569 5.347900 6.709103 17 O 6.569549 5.563644 4.147167 4.140980 5.553620 18 H 4.915298 4.211984 2.761794 2.141526 3.456733 19 H 4.050402 2.708548 2.137536 3.484131 4.663774 6 7 8 9 10 6 C 0.000000 7 H 4.914956 0.000000 8 H 2.183184 5.563126 0.000000 9 H 3.441298 3.726193 2.493252 0.000000 10 C 4.218191 1.086084 4.574668 2.640228 0.000000 11 C 3.676157 2.679134 5.304046 4.655296 2.933781 12 H 2.129654 4.912181 4.304387 5.011412 4.655442 13 H 1.088280 5.997623 2.456608 4.304378 5.304289 14 H 4.050747 3.697054 5.940141 5.611984 4.011868 15 O 9.008828 4.813616 10.087362 8.381693 5.831982 16 S 7.715268 3.470884 8.706927 6.985109 4.458560 17 O 6.565144 2.260114 7.593140 5.925021 3.314791 18 H 4.602113 2.044899 5.998012 4.912702 2.679623 19 H 4.881371 1.806175 4.772828 2.446836 1.078032 11 12 13 14 15 11 C 0.000000 12 H 2.640091 0.000000 13 H 4.574610 2.493390 0.000000 14 H 1.078219 2.447038 4.773157 0.000000 15 O 5.627178 8.130953 9.985583 5.909884 0.000000 16 S 4.490985 7.012144 8.716880 4.944780 1.403488 17 O 3.301224 5.908064 7.586398 3.883044 2.630347 18 H 1.086372 3.726354 5.563570 1.806026 4.645013 19 H 4.011666 5.611822 5.939995 5.089656 6.247224 16 17 18 19 16 S 0.000000 17 O 1.406873 0.000000 18 H 3.505268 2.249502 0.000000 19 H 4.896235 3.904432 3.697417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.967399 -0.684021 -0.336567 2 6 0 2.849206 -1.393414 -0.090700 3 6 0 1.555296 -0.746491 0.189115 4 6 0 1.527748 0.740568 0.197383 5 6 0 2.794519 1.438231 -0.084315 6 6 0 3.939015 0.773812 -0.334759 7 1 0 -0.514293 -1.066080 0.634588 8 1 0 4.922048 -1.164459 -0.542228 9 1 0 2.855402 -2.483075 -0.087767 10 6 0 0.462579 -1.491508 0.424088 11 6 0 0.410237 1.441691 0.449966 12 1 0 2.758111 2.527383 -0.078089 13 1 0 4.873557 1.291671 -0.541662 14 1 0 0.372036 2.519133 0.464657 15 8 0 -5.055671 0.282920 -0.218041 16 16 0 -3.721695 -0.141922 -0.317012 17 8 0 -2.528321 -0.062396 0.423815 18 1 0 -0.548621 0.978310 0.664613 19 1 0 0.464810 -2.569535 0.426623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8759996 0.3039593 0.2801008 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 307.6316786758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 -0.000002 -0.000013 Ang= -0.01 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) = -0.155770406317E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9995 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 -0.000000793 -0.000003974 0.000008159 2 6 -0.000006172 0.000015841 -0.000002187 3 6 0.000037435 -0.000006627 -0.000013093 4 6 -0.000002381 -0.000006034 0.000011359 5 6 0.000005540 -0.000006140 -0.000002997 6 6 -0.000012604 0.000003090 -0.000004594 7 1 0.000010236 0.000011125 -0.000004153 8 1 -0.000000425 -0.000006897 -0.000010025 9 1 0.000000107 -0.000000430 0.000010966 10 6 -0.000062282 -0.000018422 0.000005329 11 6 -0.000009440 -0.000002784 0.000018305 12 1 0.000001114 0.000004408 -0.000000838 13 1 0.000007759 0.000005270 0.000004287 14 1 0.000004371 0.000004097 -0.000012046 15 8 -0.000141599 0.000098698 -0.000055608 16 16 0.000315560 -0.000046564 0.000181239 17 8 -0.000150881 -0.000087102 -0.000107349 18 1 -0.000008953 0.000041340 -0.000021514 19 1 0.000013407 0.000001103 -0.000005239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315560 RMS 0.000062090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000220651 RMS 0.000034521 Search for a local minimum. Step number 56 out of a maximum of 92 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -4.01D-07 DEPred=-9.97D-08 R= 4.03D+00 Trust test= 4.03D+00 RLast= 1.08D-02 DXMaxT set to 7.49D-01 ITU= 0 0 0 0 1 -1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 -1 1 1 1 1 0 1 -1 1 1 0 0 -1 ITU= 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00019 0.00040 0.00066 0.00099 0.00257 Eigenvalues --- 0.00355 0.00835 0.01538 0.01672 0.01853 Eigenvalues --- 0.01977 0.02008 0.02134 0.02257 0.02361 Eigenvalues --- 0.02457 0.03155 0.03412 0.04814 0.08298 Eigenvalues --- 0.14642 0.15786 0.15999 0.16006 0.16015 Eigenvalues --- 0.16111 0.16241 0.19249 0.21975 0.22513 Eigenvalues --- 0.24475 0.24719 0.26950 0.34603 0.34767 Eigenvalues --- 0.34847 0.34994 0.35084 0.35483 0.35697 Eigenvalues --- 0.35874 0.36000 0.36518 0.38254 0.39728 Eigenvalues --- 0.52894 0.55070 0.59172 0.69429 0.93379 Eigenvalues --- 1.81202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.54362774D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.84865 -0.67755 -1.88129 0.27882 -0.56863 Iteration 1 RMS(Cart)= 0.01410057 RMS(Int)= 0.00029395 Iteration 2 RMS(Cart)= 0.00036407 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00001 0.00000 0.00001 2.54522 R2 2.75543 0.00001 -0.00003 -0.00001 -0.00004 2.75539 R3 2.05665 0.00000 -0.00001 0.00000 0.00000 2.05665 R4 2.78439 -0.00001 0.00010 0.00000 0.00011 2.78450 R5 2.05920 0.00001 -0.00006 -0.00001 -0.00007 2.05914 R6 2.81066 -0.00001 -0.00007 0.00001 -0.00007 2.81059 R7 2.53836 0.00004 -0.00016 -0.00001 -0.00017 2.53818 R8 2.78425 0.00000 0.00000 0.00002 0.00002 2.78427 R9 2.53829 0.00000 -0.00007 -0.00001 -0.00007 2.53822 R10 2.54521 0.00000 0.00003 0.00000 0.00003 2.54524 R11 2.05938 0.00000 -0.00002 -0.00001 -0.00002 2.05936 R12 2.05655 0.00001 -0.00006 0.00001 -0.00005 2.05650 R13 2.05240 0.00000 0.00003 0.00003 0.00006 2.05246 R14 2.03719 -0.00001 0.00007 -0.00002 0.00006 2.03724 R15 2.03754 0.00001 -0.00004 0.00001 -0.00003 2.03751 R16 2.05295 -0.00002 0.00002 0.00004 0.00006 2.05301 R17 2.65221 0.00018 -0.00103 -0.00003 -0.00106 2.65115 R18 2.65860 -0.00022 0.00084 0.00009 0.00093 2.65953 R19 4.25094 -0.00001 0.00308 -0.00098 0.00210 4.25304 A1 2.10623 0.00000 0.00002 -0.00001 0.00001 2.10624 A2 2.12966 0.00000 -0.00003 0.00001 -0.00002 2.12964 A3 2.04729 0.00000 0.00001 0.00000 0.00001 2.04730 A4 2.13232 0.00000 0.00001 0.00001 0.00001 2.13234 A5 2.12053 0.00000 0.00000 0.00002 0.00002 2.12055 A6 2.03033 0.00000 -0.00001 -0.00003 -0.00003 2.03030 A7 2.04463 0.00000 -0.00001 0.00001 -0.00002 2.04461 A8 2.09911 0.00002 -0.00008 0.00000 -0.00008 2.09903 A9 2.13945 -0.00002 0.00010 -0.00001 0.00009 2.13954 A10 2.04479 0.00001 0.00003 -0.00003 0.00000 2.04478 A11 2.13926 -0.00003 0.00005 0.00009 0.00014 2.13940 A12 2.09914 0.00003 -0.00008 -0.00006 -0.00014 2.09900 A13 2.13242 -0.00001 0.00005 0.00001 0.00006 2.13248 A14 2.03022 0.00000 0.00000 -0.00002 -0.00002 2.03020 A15 2.12055 0.00000 -0.00005 0.00001 -0.00004 2.12051 A16 2.10596 0.00000 -0.00004 0.00001 -0.00004 2.10592 A17 2.04745 0.00000 0.00004 -0.00001 0.00004 2.04749 A18 2.12977 0.00000 0.00000 0.00000 0.00000 2.12977 A19 2.15117 -0.00001 0.00039 0.00000 0.00040 2.15157 A20 2.15720 -0.00001 0.00033 0.00006 0.00039 2.15759 A21 1.97481 0.00002 -0.00072 -0.00007 -0.00079 1.97402 A22 2.15753 0.00002 0.00004 -0.00006 -0.00003 2.15750 A23 2.15176 -0.00006 0.00048 0.00021 0.00069 2.15245 A24 1.97389 0.00003 -0.00052 -0.00015 -0.00067 1.97323 A25 2.42187 -0.00004 0.00154 -0.00031 0.00123 2.42310 A26 2.54816 -0.00003 -0.00214 -0.00061 -0.00274 2.54542 A27 2.83361 -0.00001 -0.00025 -0.00200 -0.00225 2.83136 D1 0.00022 0.00000 -0.00133 0.00004 -0.00129 -0.00107 D2 -3.14053 0.00000 -0.00110 0.00001 -0.00109 3.14156 D3 3.14077 0.00001 -0.00141 0.00008 -0.00133 3.13944 D4 0.00002 0.00000 -0.00118 0.00004 -0.00114 -0.00112 D5 0.00250 0.00000 -0.00109 0.00016 -0.00092 0.00158 D6 -3.13993 0.00000 -0.00064 0.00014 -0.00050 -3.14043 D7 -3.13809 0.00000 -0.00101 0.00013 -0.00088 -3.13897 D8 0.00265 -0.00001 -0.00055 0.00010 -0.00045 0.00220 D9 -0.00518 -0.00001 0.00464 -0.00050 0.00414 -0.00104 D10 3.13700 -0.00001 0.00524 -0.00058 0.00466 -3.14153 D11 3.13561 0.00000 0.00442 -0.00047 0.00395 3.13956 D12 -0.00540 -0.00001 0.00502 -0.00055 0.00447 -0.00093 D13 0.00734 0.00000 -0.00549 0.00074 -0.00475 0.00259 D14 -3.13236 0.00000 -0.00551 0.00079 -0.00471 -3.13707 D15 -3.13485 0.00001 -0.00611 0.00082 -0.00528 -3.14014 D16 0.00864 0.00000 -0.00613 0.00088 -0.00525 0.00339 D17 -3.14085 0.00000 0.00048 -0.00002 0.00047 -3.14038 D18 0.00450 0.00000 -0.00016 -0.00001 -0.00016 0.00433 D19 0.00136 0.00000 0.00112 -0.00010 0.00102 0.00237 D20 -3.13648 0.00000 0.00048 -0.00009 0.00039 -3.13610 D21 -0.00506 0.00000 0.00343 -0.00058 0.00285 -0.00221 D22 3.13814 0.00000 0.00306 -0.00052 0.00254 3.14068 D23 3.13468 0.00000 0.00345 -0.00063 0.00282 3.13750 D24 -0.00530 0.00000 0.00308 -0.00057 0.00250 -0.00280 D25 3.13660 0.00002 -0.00073 0.00005 -0.00068 3.13592 D26 -0.00064 0.00001 -0.00016 0.00008 -0.00007 -0.00072 D27 -0.00304 0.00001 -0.00075 0.00011 -0.00064 -0.00368 D28 -3.14028 0.00001 -0.00018 0.00014 -0.00004 -3.14032 D29 0.00009 0.00000 -0.00008 0.00012 0.00004 0.00014 D30 -3.14061 0.00000 -0.00055 0.00015 -0.00040 -3.14101 D31 3.13999 0.00000 0.00031 0.00006 0.00038 3.14037 D32 -0.00071 0.00000 -0.00016 0.00009 -0.00007 -0.00078 D33 -1.36237 0.00002 0.00173 0.00011 0.00185 -1.36053 D34 1.78316 0.00002 0.00225 0.00014 0.00239 1.78555 D35 -1.74933 0.00005 0.03488 0.02215 0.05703 -1.69230 D36 -0.77365 0.00000 0.00655 0.00113 0.00768 -0.76596 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.088133 0.001800 NO RMS Displacement 0.014195 0.001200 NO Predicted change in Energy=-1.236115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.311274 -1.029277 0.674959 2 6 0 2.070986 -1.353311 1.088177 3 6 0 0.902785 -0.499959 0.808401 4 6 0 1.144725 0.752082 0.042945 5 6 0 2.530939 1.029213 -0.372305 6 6 0 3.548040 0.196844 -0.077764 7 1 0 -1.211067 -0.269641 1.059586 8 1 0 4.172695 -1.660483 0.884718 9 1 0 1.878867 -2.266108 1.651403 10 6 0 -0.317397 -0.860251 1.238975 11 6 0 0.160355 1.611504 -0.267716 12 1 0 2.692571 1.949567 -0.933032 13 1 0 4.571117 0.404295 -0.385297 14 1 0 0.317521 2.525828 -0.817111 15 8 0 -5.348074 0.966693 -1.090115 16 16 0 -4.134403 0.378139 -0.704358 17 8 0 -2.996284 0.699671 0.058518 18 1 0 -0.877525 1.457386 0.013936 19 1 0 -0.510924 -1.760920 1.798942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.469575 1.473491 0.000000 4 C 2.875173 2.526490 1.487301 0.000000 5 C 2.437840 2.832134 2.526523 1.473372 0.000000 6 C 1.458089 2.438050 2.875447 2.469572 1.346880 7 H 4.601799 3.456448 2.141147 2.761744 4.211881 8 H 1.088332 2.133760 3.470584 3.962028 3.392630 9 H 2.129550 1.089647 2.186931 3.497938 3.921700 10 C 3.676131 2.443404 1.343149 2.483527 3.778799 11 C 4.217896 3.778767 2.483446 1.343167 2.443291 12 H 3.441212 3.921818 3.498014 2.186854 1.089766 13 H 2.183226 3.392780 3.962227 3.470520 2.133780 14 H 4.881352 4.663956 3.484281 2.137788 2.708677 15 O 9.060005 8.072783 6.695422 6.594415 7.911890 16 S 7.702041 6.687148 5.332238 5.344856 6.705292 17 O 6.569212 5.563466 4.147792 4.141370 5.553774 18 H 4.915941 4.212805 2.762585 2.141912 3.456897 19 H 4.050659 2.708799 2.137702 3.484233 4.663914 6 7 8 9 10 6 C 0.000000 7 H 4.915310 0.000000 8 H 2.183170 5.563265 0.000000 9 H 3.441263 3.726100 2.493238 0.000000 10 C 4.218158 1.086116 4.574582 2.640096 0.000000 11 C 3.676106 2.679782 5.304044 4.655338 2.933928 12 H 2.129636 4.912616 4.304352 5.011320 4.655385 13 H 1.088255 5.997960 2.456621 4.304347 5.304235 14 H 4.050562 3.697732 5.940016 5.611953 4.012000 15 O 8.986566 4.823335 10.072094 8.378281 5.836960 16 S 7.710086 3.475199 8.699944 6.978615 4.458664 17 O 6.565027 2.264663 7.592575 5.924544 3.317118 18 H 4.602499 2.046278 5.998674 4.913593 2.680654 19 H 4.881604 1.805758 4.773069 2.447056 1.078063 11 12 13 14 15 11 C 0.000000 12 H 2.639896 0.000000 13 H 4.574495 2.493354 0.000000 14 H 1.078205 2.446708 4.772887 0.000000 15 O 5.606684 8.102018 9.960091 5.882550 0.000000 16 S 4.489631 7.009227 8.711404 4.944180 1.402926 17 O 3.301854 5.908341 7.586157 3.883669 2.630889 18 H 1.086404 3.726201 5.563819 1.805642 4.630931 19 H 4.011849 5.611932 5.940219 5.089820 6.259756 16 17 18 19 16 S 0.000000 17 O 1.407365 0.000000 18 H 3.505421 2.250614 0.000000 19 H 4.896089 3.906482 3.698396 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.964124 -0.678151 -0.348586 2 6 0 2.848581 -1.390639 -0.099622 3 6 0 1.555345 -0.747282 0.191602 4 6 0 1.524323 0.739655 0.202608 5 6 0 2.788544 1.440804 -0.081927 6 6 0 3.933122 0.779586 -0.340421 7 1 0 -0.509903 -1.073103 0.653232 8 1 0 4.918499 -1.155976 -0.561468 9 1 0 2.856526 -2.480254 -0.102346 10 6 0 0.466586 -1.495361 0.434569 11 6 0 0.406124 1.437834 0.460045 12 1 0 2.750122 2.529840 -0.071224 13 1 0 4.865645 1.300048 -0.549751 14 1 0 0.365746 2.515144 0.477333 15 8 0 -5.040876 0.313572 -0.247869 16 16 0 -3.720042 -0.155092 -0.310756 17 8 0 -2.529908 -0.072586 0.435871 18 1 0 -0.551358 0.972617 0.677015 19 1 0 0.471168 -2.573414 0.435678 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8561184 0.3045937 0.2806884 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 307.6620421521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000927 0.000019 -0.000194 Ang= -0.11 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) = -0.155782559744E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9995 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 -0.000012922 -0.000014918 0.000024489 2 6 -0.000014003 0.000049831 -0.000003348 3 6 0.000123509 -0.000030474 -0.000037633 4 6 0.000011304 -0.000008160 0.000026283 5 6 0.000022235 -0.000025131 -0.000008056 6 6 -0.000041152 0.000018525 -0.000013598 7 1 0.000046503 0.000041546 -0.000012617 8 1 -0.000002132 -0.000020020 -0.000030547 9 1 0.000002762 -0.000000110 0.000038794 10 6 -0.000241673 -0.000062320 0.000011555 11 6 -0.000073914 0.000058968 0.000043390 12 1 0.000002789 0.000013682 -0.000004585 13 1 0.000020317 0.000013071 0.000010837 14 1 0.000020881 0.000016883 -0.000046390 15 8 -0.000563837 0.000338139 -0.000183527 16 16 0.001210679 -0.000188533 0.000612017 17 8 -0.000595591 -0.000187879 -0.000396671 18 1 0.000025018 -0.000013640 -0.000018273 19 1 0.000059229 0.000000541 -0.000012119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210679 RMS 0.000229548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000789540 RMS 0.000123289 Search for a local minimum. Step number 57 out of a maximum of 92 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= -1.22D-06 DEPred=-1.24D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 1.2591D+00 1.7893D-01 Trust test= 9.83D-01 RLast= 5.96D-02 DXMaxT set to 7.49D-01 ITU= 1 0 0 0 0 1 -1 1 1 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 -1 1 1 1 1 0 1 -1 1 1 0 0 ITU= -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00018 0.00033 0.00057 0.00087 0.00247 Eigenvalues --- 0.00360 0.00836 0.01531 0.01660 0.01851 Eigenvalues --- 0.01974 0.02006 0.02123 0.02238 0.02350 Eigenvalues --- 0.02446 0.03128 0.03400 0.04815 0.07876 Eigenvalues --- 0.14544 0.15790 0.15995 0.16003 0.16016 Eigenvalues --- 0.16100 0.16195 0.19104 0.21962 0.22461 Eigenvalues --- 0.24419 0.24664 0.26313 0.34605 0.34759 Eigenvalues --- 0.34847 0.34991 0.35057 0.35490 0.35702 Eigenvalues --- 0.35877 0.35998 0.36534 0.38267 0.39222 Eigenvalues --- 0.52894 0.55056 0.59177 0.69520 0.93017 Eigenvalues --- 1.55901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.09817923D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37955 -1.19559 0.07829 0.38846 0.34929 Iteration 1 RMS(Cart)= 0.00668863 RMS(Int)= 0.00012304 Iteration 2 RMS(Cart)= 0.00017337 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54522 0.00000 0.00000 -0.00003 -0.00002 2.54519 R2 2.75539 0.00003 0.00000 0.00000 -0.00001 2.75538 R3 2.05665 0.00000 0.00000 0.00001 0.00001 2.05666 R4 2.78450 -0.00004 0.00001 0.00001 0.00002 2.78451 R5 2.05914 0.00002 -0.00001 -0.00005 -0.00006 2.05908 R6 2.81059 -0.00001 -0.00001 0.00018 0.00017 2.81076 R7 2.53818 0.00012 -0.00003 -0.00003 -0.00006 2.53813 R8 2.78427 0.00000 0.00001 0.00004 0.00005 2.78432 R9 2.53822 0.00000 0.00000 0.00001 0.00001 2.53823 R10 2.54524 -0.00002 0.00001 -0.00002 -0.00002 2.54522 R11 2.05936 0.00001 0.00000 -0.00005 -0.00006 2.05930 R12 2.05650 0.00002 0.00000 0.00003 0.00002 2.05653 R13 2.05246 -0.00001 0.00001 0.00005 0.00006 2.05252 R14 2.03724 -0.00002 0.00000 -0.00003 -0.00003 2.03721 R15 2.03751 0.00004 0.00000 -0.00001 -0.00001 2.03751 R16 2.05301 -0.00006 0.00000 0.00007 0.00008 2.05308 R17 2.65115 0.00068 -0.00013 -0.00002 -0.00015 2.65100 R18 2.65953 -0.00079 0.00011 0.00009 0.00020 2.65974 R19 4.25304 -0.00003 -0.00094 0.00060 -0.00034 4.25270 A1 2.10624 0.00000 -0.00001 0.00003 0.00003 2.10627 A2 2.12964 0.00000 0.00000 0.00002 0.00003 2.12967 A3 2.04730 0.00000 0.00000 -0.00006 -0.00005 2.04725 A4 2.13234 -0.00001 0.00001 -0.00003 -0.00002 2.13232 A5 2.12055 0.00000 0.00000 0.00011 0.00012 2.12067 A6 2.03030 0.00001 -0.00001 -0.00009 -0.00009 2.03020 A7 2.04461 0.00001 0.00000 0.00000 0.00000 2.04461 A8 2.09903 0.00005 -0.00002 0.00014 0.00012 2.09915 A9 2.13954 -0.00006 0.00001 -0.00014 -0.00012 2.13942 A10 2.04478 0.00003 -0.00001 -0.00002 -0.00003 2.04475 A11 2.13940 -0.00012 0.00005 -0.00007 -0.00002 2.13938 A12 2.09900 0.00009 -0.00004 0.00009 0.00005 2.09905 A13 2.13248 -0.00003 0.00002 -0.00004 -0.00002 2.13245 A14 2.03020 0.00002 -0.00001 -0.00007 -0.00007 2.03012 A15 2.12051 0.00002 -0.00001 0.00011 0.00010 2.12061 A16 2.10592 0.00001 -0.00001 0.00005 0.00005 2.10597 A17 2.04749 0.00000 0.00000 -0.00006 -0.00006 2.04743 A18 2.12977 0.00000 0.00000 0.00001 0.00001 2.12979 A19 2.15157 -0.00004 0.00004 -0.00008 -0.00003 2.15154 A20 2.15759 -0.00004 0.00005 0.00005 0.00010 2.15769 A21 1.97402 0.00008 -0.00009 0.00002 -0.00007 1.97395 A22 2.15750 0.00008 -0.00003 -0.00007 -0.00010 2.15740 A23 2.15245 -0.00020 0.00014 0.00009 0.00023 2.15268 A24 1.97323 0.00012 -0.00011 -0.00001 -0.00013 1.97310 A25 2.42310 -0.00014 0.00012 -0.00046 -0.00034 2.42276 A26 2.54542 -0.00003 0.00056 0.00304 0.00360 2.54902 A27 2.83136 0.00000 0.00494 0.00032 0.00526 2.83662 D1 -0.00107 0.00001 -0.00025 0.00004 -0.00020 -0.00127 D2 3.14156 0.00001 -0.00011 -0.00004 -0.00015 3.14142 D3 3.13944 0.00002 -0.00025 0.00013 -0.00012 3.13931 D4 -0.00112 0.00002 -0.00011 0.00005 -0.00007 -0.00119 D5 0.00158 0.00000 -0.00070 0.00032 -0.00038 0.00120 D6 -3.14043 -0.00001 -0.00064 0.00027 -0.00037 -3.14081 D7 -3.13897 -0.00001 -0.00069 0.00024 -0.00046 -3.13943 D8 0.00220 -0.00002 -0.00064 0.00019 -0.00045 0.00175 D9 -0.00104 -0.00002 0.00184 -0.00089 0.00095 -0.00009 D10 -3.14153 -0.00002 0.00206 -0.00105 0.00101 -3.14052 D11 3.13956 -0.00002 0.00171 -0.00081 0.00090 3.14046 D12 -0.00093 -0.00002 0.00193 -0.00097 0.00096 0.00003 D13 0.00259 0.00002 -0.00246 0.00134 -0.00112 0.00147 D14 -3.13707 0.00001 -0.00262 0.00144 -0.00118 -3.13826 D15 -3.14014 0.00002 -0.00269 0.00151 -0.00118 -3.14132 D16 0.00339 0.00001 -0.00285 0.00161 -0.00124 0.00215 D17 -3.14038 -0.00001 -0.00019 0.00002 -0.00018 -3.14056 D18 0.00433 0.00000 -0.00023 -0.00009 -0.00032 0.00401 D19 0.00237 -0.00002 0.00004 -0.00016 -0.00012 0.00226 D20 -3.13610 0.00000 0.00000 -0.00026 -0.00026 -3.13636 D21 -0.00221 -0.00001 0.00167 -0.00106 0.00061 -0.00159 D22 3.14068 0.00000 0.00152 -0.00096 0.00056 3.14124 D23 3.13750 0.00000 0.00183 -0.00115 0.00067 3.13818 D24 -0.00280 0.00001 0.00168 -0.00106 0.00062 -0.00218 D25 3.13592 0.00004 -0.00006 0.00013 0.00008 3.13600 D26 -0.00072 0.00003 -0.00003 0.00024 0.00021 -0.00051 D27 -0.00368 0.00003 -0.00022 0.00024 0.00001 -0.00367 D28 -3.14032 0.00002 -0.00020 0.00034 0.00014 -3.14018 D29 0.00014 0.00000 -0.00007 0.00022 0.00015 0.00029 D30 -3.14101 0.00001 -0.00013 0.00027 0.00014 -3.14087 D31 3.14037 0.00000 0.00009 0.00012 0.00021 3.14058 D32 -0.00078 0.00000 0.00003 0.00017 0.00020 -0.00058 D33 -1.36053 0.00004 0.00787 -0.00150 0.00638 -1.35415 D34 1.78555 0.00003 0.00789 -0.00140 0.00649 1.79204 D35 -1.69230 0.00005 0.01020 0.04078 0.05099 -1.64131 D36 -0.76596 0.00001 -0.01173 -0.00205 -0.01378 -0.77975 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.031914 0.001800 NO RMS Displacement 0.006632 0.001200 NO Predicted change in Energy=-1.006366D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.312575 -1.027562 0.676307 2 6 0 2.072336 -1.353266 1.088318 3 6 0 0.903304 -0.501352 0.807588 4 6 0 1.144178 0.750579 0.041443 5 6 0 2.530515 1.029680 -0.372170 6 6 0 3.548454 0.198856 -0.076204 7 1 0 -1.210830 -0.272814 1.057860 8 1 0 4.174655 -1.657621 0.886839 9 1 0 1.880766 -2.266328 1.651243 10 6 0 -0.316674 -0.862551 1.237886 11 6 0 0.158752 1.608063 -0.271233 12 1 0 2.691384 1.950127 -0.932905 13 1 0 4.571644 0.407787 -0.382396 14 1 0 0.315193 2.522172 -0.821189 15 8 0 -5.339684 0.983581 -1.100047 16 16 0 -4.143435 0.376688 -0.689378 17 8 0 -2.997920 0.695711 0.063613 18 1 0 -0.879315 1.452675 0.009179 19 1 0 -0.509695 -1.763150 1.798110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346859 0.000000 3 C 2.469559 1.473501 0.000000 4 C 2.875202 2.526577 1.487390 0.000000 5 C 2.437861 2.832204 2.526599 1.473398 0.000000 6 C 1.458085 2.438056 2.875447 2.469571 1.346872 7 H 4.601785 3.456514 2.141128 2.761612 4.211786 8 H 1.088338 2.133769 3.470587 3.962059 3.392622 9 H 2.129582 1.089617 2.186853 3.497963 3.921739 10 C 3.676147 2.443470 1.343119 2.483496 3.778796 11 C 4.217932 3.778843 2.483514 1.343171 2.443353 12 H 3.441232 3.921858 3.498042 2.186805 1.089737 13 H 2.183194 3.392764 3.962236 3.470543 2.133791 14 H 4.881333 4.663989 3.484320 2.137730 2.708654 15 O 9.058793 8.073899 6.694700 6.587698 7.903921 16 S 7.709028 6.692441 5.336801 5.350958 6.713318 17 O 6.570192 5.563796 4.148013 4.142521 5.555631 18 H 4.916155 4.213086 2.762862 2.142079 3.457064 19 H 4.050837 2.709003 2.137717 3.484252 4.663999 6 7 8 9 10 6 C 0.000000 7 H 4.915217 0.000000 8 H 2.183136 5.563308 0.000000 9 H 3.441277 3.726147 2.493345 0.000000 10 C 4.218131 1.086147 4.574649 2.640113 0.000000 11 C 3.676136 2.679541 5.304083 4.655336 2.933838 12 H 2.129661 4.912422 4.304347 5.011329 4.655310 13 H 1.088267 5.997880 2.456515 4.304347 5.304218 14 H 4.050528 3.697501 5.939989 5.611922 4.011906 15 O 8.981261 4.825197 10.072057 8.382506 5.839929 16 S 7.718340 3.474891 8.707095 6.982481 4.460287 17 O 6.566691 2.262798 7.593531 5.924173 3.316048 18 H 4.602661 2.046202 5.998903 4.913797 2.680775 19 H 4.881710 1.805731 4.773331 2.447256 1.078047 11 12 13 14 15 11 C 0.000000 12 H 2.639894 0.000000 13 H 4.574564 2.493442 0.000000 14 H 1.078202 2.446630 4.772896 0.000000 15 O 5.595509 8.090748 9.953944 5.867083 0.000000 16 S 4.494435 7.017818 8.720540 4.949732 1.402847 17 O 3.302891 5.910566 7.588157 3.885300 2.630748 18 H 1.086444 3.726241 5.563998 1.805598 4.620100 19 H 4.011743 5.611932 5.940335 5.089710 6.266789 16 17 18 19 16 S 0.000000 17 O 1.407471 0.000000 18 H 3.507166 2.250432 0.000000 19 H 4.895975 3.904579 3.698435 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.966387 -0.675761 -0.346091 2 6 0 2.850780 -1.389352 -0.100660 3 6 0 1.556478 -0.747255 0.188650 4 6 0 1.524190 0.739737 0.200559 5 6 0 2.788699 1.442095 -0.079821 6 6 0 3.934380 0.781938 -0.336085 7 1 0 -0.509304 -1.074778 0.646582 8 1 0 4.921591 -1.152614 -0.557459 9 1 0 2.859345 -2.478927 -0.104907 10 6 0 0.467859 -1.496246 0.429253 11 6 0 0.404632 1.436797 0.455129 12 1 0 2.749415 2.531059 -0.067961 13 1 0 4.867153 1.303251 -0.542222 14 1 0 0.363383 2.514062 0.472930 15 8 0 -5.035369 0.334938 -0.253395 16 16 0 -3.725583 -0.164990 -0.303523 17 8 0 -2.529949 -0.078748 0.434040 18 1 0 -0.553195 0.970829 0.669143 19 1 0 0.473055 -2.574281 0.429499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8563342 0.3044706 0.2804756 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 307.6527962854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000371 -0.000004 -0.000048 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155804613682E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9995 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 -0.000002652 -0.000019978 0.000023126 2 6 -0.000041489 0.000066069 -0.000007870 3 6 0.000154172 0.000029759 -0.000079515 4 6 0.000000096 -0.000051511 0.000053138 5 6 -0.000015184 -0.000037673 0.000004370 6 6 -0.000025252 0.000023085 -0.000015084 7 1 0.000054782 0.000036287 -0.000008994 8 1 -0.000005829 -0.000021314 -0.000028895 9 1 0.000010650 -0.000011674 0.000046949 10 6 -0.000272511 -0.000075728 0.000015931 11 6 -0.000066445 0.000060512 0.000053073 12 1 0.000012862 0.000025146 -0.000010325 13 1 0.000013256 0.000013485 0.000006956 14 1 0.000018684 0.000024832 -0.000053718 15 8 -0.000639700 0.000382858 -0.000228960 16 16 0.001357108 -0.000209302 0.000701322 17 8 -0.000671502 -0.000208109 -0.000445761 18 1 0.000052487 -0.000026343 -0.000019476 19 1 0.000066467 -0.000000401 -0.000006269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357108 RMS 0.000259484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000875936 RMS 0.000136585 Search for a local minimum. Step number 58 out of a maximum of 92 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -2.21D-06 DEPred=-1.01D-06 R= 2.19D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 1.2591D+00 1.6227D-01 Trust test= 2.19D+00 RLast= 5.41D-02 DXMaxT set to 7.49D-01 ITU= 1 1 0 0 0 0 1 -1 1 1 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 -1 1 1 1 1 0 1 -1 1 1 0 ITU= 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00005 0.00020 0.00057 0.00085 0.00248 Eigenvalues --- 0.00334 0.00806 0.01496 0.01631 0.01847 Eigenvalues --- 0.01967 0.02003 0.02095 0.02213 0.02353 Eigenvalues --- 0.02438 0.03073 0.03412 0.04859 0.07312 Eigenvalues --- 0.14420 0.15819 0.15985 0.16002 0.16023 Eigenvalues --- 0.16167 0.16182 0.18775 0.21949 0.22466 Eigenvalues --- 0.24508 0.24802 0.26604 0.34628 0.34747 Eigenvalues --- 0.34850 0.34981 0.35037 0.35498 0.35711 Eigenvalues --- 0.35879 0.35972 0.36566 0.38412 0.38935 Eigenvalues --- 0.52893 0.55062 0.59117 0.69771 0.91664 Eigenvalues --- 1.32465 Eigenvalue 1 is 4.74D-05 Eigenvector: D35 D36 A26 A27 D34 1 -0.98984 0.10783 -0.07676 -0.03998 -0.01894 D33 R19 D24 D23 R18 1 -0.01828 0.01404 0.00390 0.00378 -0.00335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.69600807D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.75839 0.00000 -5.84942 0.00000 4.09103 Iteration 1 RMS(Cart)= 0.02844073 RMS(Int)= 0.02650741 Iteration 2 RMS(Cart)= 0.03328520 RMS(Int)= 0.00523926 Iteration 3 RMS(Cart)= 0.00759437 RMS(Int)= 0.00014782 Iteration 4 RMS(Cart)= 0.00018067 RMS(Int)= 0.00000214 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54519 0.00000 -0.00003 -0.00010 -0.00013 2.54507 R2 2.75538 0.00003 -0.00005 0.00001 -0.00004 2.75534 R3 2.05666 0.00000 0.00001 0.00006 0.00007 2.05673 R4 2.78451 -0.00005 0.00011 -0.00003 0.00007 2.78459 R5 2.05908 0.00003 -0.00013 -0.00020 -0.00033 2.05875 R6 2.81076 -0.00005 0.00022 0.00073 0.00095 2.81171 R7 2.53813 0.00015 -0.00022 -0.00006 -0.00028 2.53785 R8 2.78432 -0.00002 0.00015 0.00016 0.00031 2.78463 R9 2.53823 -0.00002 -0.00001 0.00005 0.00003 2.53826 R10 2.54522 -0.00002 0.00000 -0.00010 -0.00010 2.54511 R11 2.05930 0.00003 -0.00010 -0.00020 -0.00030 2.05901 R12 2.05653 0.00001 0.00002 0.00014 0.00016 2.05668 R13 2.05252 -0.00002 0.00016 0.00018 0.00033 2.05285 R14 2.03721 -0.00001 -0.00004 -0.00021 -0.00025 2.03696 R15 2.03751 0.00005 0.00002 0.00003 0.00006 2.03756 R16 2.05308 -0.00008 0.00014 0.00035 0.00049 2.05358 R17 2.65100 0.00078 -0.00085 0.00016 -0.00069 2.65031 R18 2.65974 -0.00088 0.00088 0.00028 0.00116 2.66089 R19 4.25270 -0.00003 -0.00193 0.00283 0.00089 4.25360 A1 2.10627 0.00000 0.00002 0.00013 0.00015 2.10641 A2 2.12967 0.00000 0.00006 0.00010 0.00016 2.12983 A3 2.04725 0.00001 -0.00008 -0.00023 -0.00031 2.04694 A4 2.13232 -0.00001 0.00001 -0.00011 -0.00010 2.13221 A5 2.12067 -0.00001 0.00019 0.00049 0.00069 2.12136 A6 2.03020 0.00001 -0.00020 -0.00039 -0.00059 2.02962 A7 2.04461 0.00001 0.00003 0.00002 0.00003 2.04465 A8 2.09915 0.00002 0.00011 0.00056 0.00067 2.09982 A9 2.13942 -0.00003 -0.00014 -0.00057 -0.00070 2.13872 A10 2.04475 0.00003 -0.00010 -0.00010 -0.00021 2.04454 A11 2.13938 -0.00010 0.00026 -0.00022 0.00004 2.13942 A12 2.09905 0.00007 -0.00015 0.00031 0.00017 2.09922 A13 2.13245 -0.00002 0.00004 -0.00015 -0.00011 2.13234 A14 2.03012 0.00002 -0.00017 -0.00030 -0.00047 2.02966 A15 2.12061 0.00000 0.00013 0.00045 0.00058 2.12119 A16 2.10597 0.00000 0.00005 0.00019 0.00024 2.10621 A17 2.04743 0.00001 -0.00009 -0.00024 -0.00033 2.04710 A18 2.12979 0.00000 0.00004 0.00005 0.00009 2.12988 A19 2.15154 -0.00004 0.00014 -0.00044 -0.00029 2.15124 A20 2.15769 -0.00005 0.00040 0.00019 0.00059 2.15828 A21 1.97395 0.00008 -0.00054 0.00024 -0.00030 1.97366 A22 2.15740 0.00008 -0.00040 -0.00025 -0.00064 2.15675 A23 2.15268 -0.00020 0.00127 0.00036 0.00163 2.15431 A24 1.97310 0.00012 -0.00087 -0.00011 -0.00099 1.97212 A25 2.42276 -0.00012 -0.00004 -0.00298 -0.00302 2.41975 A26 2.54902 -0.00003 0.00934 0.02130 0.03064 2.57966 A27 2.83662 0.00000 0.02531 -0.00765 0.01766 2.85428 D1 -0.00127 0.00001 -0.00142 0.00092 -0.00049 -0.00176 D2 3.14142 0.00001 -0.00078 0.00003 -0.00075 3.14067 D3 3.13931 0.00002 -0.00131 0.00142 0.00011 3.13943 D4 -0.00119 0.00002 -0.00068 0.00053 -0.00014 -0.00133 D5 0.00120 0.00000 -0.00331 0.00361 0.00030 0.00150 D6 -3.14081 -0.00001 -0.00302 0.00323 0.00021 -3.14060 D7 -3.13943 -0.00001 -0.00341 0.00313 -0.00028 -3.13971 D8 0.00175 -0.00001 -0.00313 0.00276 -0.00037 0.00138 D9 -0.00009 -0.00002 0.00887 -0.00990 -0.00102 -0.00111 D10 -3.14052 -0.00002 0.00985 -0.01136 -0.00152 3.14115 D11 3.14046 -0.00002 0.00827 -0.00905 -0.00078 3.13968 D12 0.00003 -0.00002 0.00924 -0.01052 -0.00128 -0.00124 D13 0.00147 0.00002 -0.01150 0.01412 0.00262 0.00409 D14 -3.13826 0.00001 -0.01218 0.01508 0.00289 -3.13536 D15 -3.14132 0.00002 -0.01250 0.01563 0.00313 -3.13819 D16 0.00215 0.00001 -0.01318 0.01658 0.00340 0.00555 D17 -3.14056 -0.00002 -0.00094 0.00056 -0.00038 -3.14095 D18 0.00401 0.00000 -0.00142 0.00016 -0.00126 0.00275 D19 0.00226 -0.00002 0.00008 -0.00099 -0.00091 0.00135 D20 -3.13636 0.00000 -0.00040 -0.00139 -0.00179 -3.13814 D21 -0.00159 -0.00001 0.00750 -0.01044 -0.00294 -0.00453 D22 3.14124 0.00000 0.00680 -0.00954 -0.00274 3.13850 D23 3.13818 0.00000 0.00817 -0.01137 -0.00321 3.13497 D24 -0.00218 0.00001 0.00747 -0.01047 -0.00300 -0.00518 D25 3.13600 0.00004 -0.00016 0.00116 0.00100 3.13700 D26 -0.00051 0.00002 0.00020 0.00122 0.00142 0.00091 D27 -0.00367 0.00003 -0.00087 0.00215 0.00128 -0.00239 D28 -3.14018 0.00001 -0.00050 0.00220 0.00170 -3.13847 D29 0.00029 0.00000 0.00000 0.00149 0.00149 0.00178 D30 -3.14087 0.00000 -0.00029 0.00188 0.00159 -3.13928 D31 3.14058 -0.00001 0.00074 0.00053 0.00127 -3.14133 D32 -0.00058 0.00000 0.00044 0.00093 0.00137 0.00079 D33 -1.35415 0.00004 0.04413 -0.02185 0.02228 -1.33187 D34 1.79204 0.00002 0.04447 -0.02180 0.02266 1.81470 D35 -1.64131 0.00005 0.13378 0.30339 0.43717 -1.20414 D36 -0.77975 0.00001 -0.06630 0.00196 -0.06434 -0.84409 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.269290 0.001800 NO RMS Displacement 0.051694 0.001200 NO Predicted change in Energy=-1.365312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.317731 -1.018832 0.675619 2 6 0 2.080315 -1.352202 1.089760 3 6 0 0.905043 -0.509229 0.807887 4 6 0 1.136639 0.743398 0.039049 5 6 0 2.520479 1.029802 -0.378494 6 6 0 3.544249 0.206839 -0.080933 7 1 0 -1.210424 -0.293979 1.057381 8 1 0 4.184590 -1.642153 0.886771 9 1 0 1.895058 -2.264894 1.655056 10 6 0 -0.312450 -0.877896 1.238432 11 6 0 0.145455 1.594822 -0.272057 12 1 0 2.673767 1.948953 -0.943160 13 1 0 4.565833 0.421695 -0.388682 14 1 0 0.295683 2.508470 -0.824564 15 8 0 -5.231901 1.055406 -1.242549 16 16 0 -4.201608 0.380117 -0.572145 17 8 0 -3.010526 0.684113 0.114593 18 1 0 -0.891415 1.436038 0.011873 19 1 0 -0.500316 -1.779195 1.799024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346791 0.000000 3 C 2.469463 1.473539 0.000000 4 C 2.875384 2.527064 1.487892 0.000000 5 C 2.437963 2.832570 2.527004 1.473561 0.000000 6 C 1.458063 2.438079 2.875441 2.469590 1.346816 7 H 4.601666 3.456854 2.140976 2.760771 4.211148 8 H 1.088375 2.133834 3.470614 3.962258 3.392566 9 H 2.129780 1.089443 2.186363 3.498070 3.921925 10 C 3.676252 2.443848 1.342972 2.483339 3.778789 11 C 4.218128 3.779309 2.484005 1.343188 2.443628 12 H 3.441348 3.922062 3.498172 2.186517 1.089580 13 H 2.183028 3.392683 3.962294 3.470708 2.133862 14 H 4.881104 4.664153 3.484641 2.137408 2.708349 15 O 9.004334 8.043926 6.656911 6.503703 7.800426 16 S 7.749479 6.724984 5.364076 5.385390 6.756186 17 O 6.577356 5.569039 4.151676 4.148278 5.563691 18 H 4.917708 4.215127 2.764953 2.143243 3.458097 19 H 4.051872 2.710172 2.137803 3.484338 4.664467 6 7 8 9 10 6 C 0.000000 7 H 4.914620 0.000000 8 H 2.182947 5.563528 0.000000 9 H 3.441359 3.726357 2.493997 0.000000 10 C 4.217997 1.086322 4.575054 2.640157 0.000000 11 C 3.676251 2.678317 5.304290 4.655349 2.933528 12 H 2.129821 4.911196 4.304332 5.011349 4.654880 13 H 1.088350 5.997368 2.455931 4.304376 5.304156 14 H 4.050144 3.696457 5.939691 5.611730 4.011639 15 O 8.893269 4.825226 10.024028 8.379383 5.839000 16 S 7.763351 3.472312 8.749076 7.008983 4.470608 17 O 6.575036 2.255191 7.601149 5.927430 3.313986 18 H 4.603765 2.046415 6.000544 4.915422 2.682151 19 H 4.882322 1.805590 4.774864 2.448356 1.077914 11 12 13 14 15 11 C 0.000000 12 H 2.639725 0.000000 13 H 4.574884 2.493968 0.000000 14 H 1.078232 2.445896 4.772714 0.000000 15 O 5.490791 7.961636 9.855266 5.730646 0.000000 16 S 4.523552 7.061847 8.769459 4.981891 1.402484 17 O 3.307432 5.918602 7.597589 3.891184 2.629486 18 H 1.086705 3.726351 5.565149 1.805253 4.534124 19 H 4.011283 5.611904 5.941030 5.089293 6.298733 16 17 18 19 16 S 0.000000 17 O 1.408083 0.000000 18 H 3.523269 2.250906 0.000000 19 H 4.897412 3.899533 3.699269 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.974531 -0.653774 -0.346382 2 6 0 2.862921 -1.378899 -0.117551 3 6 0 1.561388 -0.750262 0.169064 4 6 0 1.517448 0.736684 0.198784 5 6 0 2.778226 1.451940 -0.066227 6 6 0 3.930827 0.803411 -0.320855 7 1 0 -0.505593 -1.097241 0.606071 8 1 0 4.935187 -1.120456 -0.555921 9 1 0 2.879476 -2.468091 -0.134076 10 6 0 0.476205 -1.509587 0.391273 11 6 0 0.391227 1.421997 0.455936 12 1 0 2.729571 2.540205 -0.043971 13 1 0 4.861198 1.334005 -0.514210 14 1 0 0.342033 2.498700 0.485508 15 8 0 -4.956801 0.490284 -0.368257 16 16 0 -3.762612 -0.232214 -0.230890 17 8 0 -2.533204 -0.122908 0.446831 18 1 0 -0.564746 0.947586 0.660823 19 1 0 0.488065 -2.587343 0.377179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8169220 0.3051050 0.2804428 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 307.6885450105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004878 0.000112 -0.000353 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155904286519E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9995 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 0.000056979 -0.000045716 0.000013506 2 6 -0.000196781 0.000143792 -0.000031259 3 6 0.000285215 0.000385845 -0.000311936 4 6 -0.000052367 -0.000300286 0.000195075 5 6 -0.000234021 -0.000105858 0.000082194 6 6 0.000082737 0.000050308 -0.000023721 7 1 0.000121713 -0.000005134 0.000019391 8 1 -0.000029955 -0.000023834 -0.000013838 9 1 0.000059935 -0.000081288 0.000086975 10 6 -0.000456890 -0.000110622 0.000017158 11 6 -0.000020071 0.000081628 0.000135804 12 1 0.000072517 0.000090948 -0.000041246 13 1 -0.000038692 0.000008730 -0.000019987 14 1 0.000002515 0.000064411 -0.000096065 15 8 -0.000975741 0.000621044 -0.000635004 16 16 0.002087271 -0.000296277 0.001272185 17 8 -0.001081749 -0.000344343 -0.000626604 18 1 0.000210686 -0.000121688 -0.000060239 19 1 0.000106698 -0.000011658 0.000037611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087271 RMS 0.000428792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001321106 RMS 0.000221644 Search for a local minimum. Step number 59 out of a maximum of 92 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 50 51 52 53 54 55 56 57 58 59 DE= -9.97D-06 DEPred=-1.37D-05 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 1.2591D+00 1.3337D+00 Trust test= 7.30D-01 RLast= 4.45D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 0 0 0 0 1 -1 1 1 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 -1 1 1 1 1 0 1 -1 1 1 ITU= 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00008 0.00024 0.00055 0.00093 0.00244 Eigenvalues --- 0.00334 0.00801 0.01480 0.01626 0.01845 Eigenvalues --- 0.01967 0.02003 0.02091 0.02211 0.02354 Eigenvalues --- 0.02437 0.03067 0.03418 0.04867 0.07237 Eigenvalues --- 0.14418 0.15825 0.15981 0.16002 0.16023 Eigenvalues --- 0.16161 0.16185 0.18837 0.21949 0.22461 Eigenvalues --- 0.24518 0.24826 0.26537 0.34636 0.34744 Eigenvalues --- 0.34848 0.34972 0.35036 0.35494 0.35718 Eigenvalues --- 0.35880 0.35964 0.36565 0.38405 0.39144 Eigenvalues --- 0.52894 0.55068 0.59054 0.69812 0.91175 Eigenvalues --- 1.27532 Eigenvalue 1 is 8.44D-05 Eigenvector: D35 D36 A27 D33 D34 1 0.90262 -0.37966 0.12006 0.09581 0.09435 A26 D16 D14 D15 D13 1 0.09016 -0.00790 -0.00772 -0.00714 -0.00696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-3.81159281D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84608 0.61481 -1.39007 0.00000 0.92919 Iteration 1 RMS(Cart)= 0.02987229 RMS(Int)= 0.00068943 Iteration 2 RMS(Cart)= 0.00081727 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54507 0.00003 0.00000 0.00009 0.00009 2.54516 R2 2.75534 0.00003 0.00005 0.00001 0.00006 2.75540 R3 2.05673 -0.00001 0.00000 -0.00007 -0.00007 2.05666 R4 2.78459 -0.00007 -0.00012 -0.00005 -0.00017 2.78442 R5 2.05875 0.00010 0.00010 0.00022 0.00032 2.05907 R6 2.81171 -0.00033 -0.00002 -0.00077 -0.00079 2.81092 R7 2.53785 0.00027 0.00020 0.00017 0.00037 2.53822 R8 2.78463 -0.00012 -0.00004 -0.00013 -0.00017 2.78446 R9 2.53826 -0.00016 0.00007 -0.00003 0.00005 2.53830 R10 2.54511 -0.00001 -0.00002 0.00007 0.00005 2.54517 R11 2.05901 0.00011 0.00005 0.00025 0.00030 2.05930 R12 2.05668 -0.00003 0.00004 -0.00010 -0.00006 2.05662 R13 2.05285 -0.00011 -0.00009 -0.00011 -0.00021 2.05264 R14 2.03696 0.00001 -0.00004 0.00007 0.00003 2.03699 R15 2.03756 0.00010 0.00002 0.00004 0.00006 2.03762 R16 2.05358 -0.00022 -0.00010 -0.00028 -0.00038 2.05320 R17 2.65031 0.00132 0.00121 0.00016 0.00137 2.65168 R18 2.66089 -0.00132 -0.00110 -0.00039 -0.00149 2.65940 R19 4.25360 -0.00002 -0.00335 0.00116 -0.00219 4.25141 A1 2.10641 -0.00004 -0.00003 -0.00018 -0.00021 2.10621 A2 2.12983 -0.00001 0.00001 -0.00007 -0.00006 2.12977 A3 2.04694 0.00005 0.00002 0.00025 0.00027 2.04721 A4 2.13221 0.00001 -0.00001 0.00017 0.00017 2.13238 A5 2.12136 -0.00008 -0.00008 -0.00047 -0.00056 2.12080 A6 2.02962 0.00007 0.00009 0.00030 0.00039 2.03001 A7 2.04465 0.00001 0.00002 -0.00001 0.00001 2.04466 A8 2.09982 -0.00011 0.00003 -0.00063 -0.00060 2.09922 A9 2.13872 0.00011 -0.00005 0.00064 0.00059 2.13931 A10 2.04454 0.00008 0.00002 0.00004 0.00006 2.04461 A11 2.13942 -0.00005 -0.00016 0.00047 0.00031 2.13973 A12 2.09922 -0.00003 0.00014 -0.00051 -0.00038 2.09884 A13 2.13234 0.00001 -0.00005 0.00020 0.00015 2.13248 A14 2.02966 0.00005 0.00006 0.00026 0.00032 2.02998 A15 2.12119 -0.00006 -0.00001 -0.00045 -0.00047 2.12073 A16 2.10621 -0.00006 0.00002 -0.00021 -0.00019 2.10602 A17 2.04710 0.00006 -0.00001 0.00028 0.00027 2.04736 A18 2.12988 0.00000 -0.00001 -0.00006 -0.00007 2.12980 A19 2.15124 0.00000 -0.00041 0.00035 -0.00006 2.15118 A20 2.15828 -0.00011 -0.00047 -0.00013 -0.00060 2.15768 A21 1.97366 0.00011 0.00088 -0.00022 0.00066 1.97432 A22 2.15675 0.00014 0.00008 0.00027 0.00035 2.15710 A23 2.15431 -0.00027 -0.00087 -0.00026 -0.00113 2.15318 A24 1.97212 0.00013 0.00080 0.00000 0.00079 1.97291 A25 2.41975 0.00004 -0.00109 0.00105 -0.00004 2.41971 A26 2.57966 -0.00003 0.00014 -0.00228 -0.00214 2.57752 A27 2.85428 -0.00002 0.00070 0.01492 0.01562 2.86990 D1 -0.00176 0.00002 0.00143 0.00025 0.00167 -0.00009 D2 3.14067 0.00002 0.00126 0.00020 0.00146 -3.14106 D3 3.13943 0.00003 0.00142 0.00013 0.00155 3.14097 D4 -0.00133 0.00002 0.00125 0.00008 0.00133 0.00001 D5 0.00150 0.00000 0.00089 -0.00047 0.00042 0.00192 D6 -3.14060 0.00000 0.00044 -0.00031 0.00013 -3.14047 D7 -3.13971 0.00000 0.00090 -0.00035 0.00054 -3.13916 D8 0.00138 0.00000 0.00045 -0.00019 0.00025 0.00163 D9 -0.00111 -0.00003 -0.00420 0.00082 -0.00337 -0.00449 D10 3.14115 -0.00002 -0.00470 0.00093 -0.00376 3.13738 D11 3.13968 -0.00002 -0.00404 0.00086 -0.00317 3.13651 D12 -0.00124 -0.00001 -0.00454 0.00097 -0.00356 -0.00481 D13 0.00409 0.00001 0.00463 -0.00163 0.00301 0.00709 D14 -3.13536 0.00000 0.00455 -0.00193 0.00262 -3.13274 D15 -3.13819 0.00000 0.00514 -0.00174 0.00340 -3.13478 D16 0.00555 -0.00001 0.00506 -0.00204 0.00302 0.00857 D17 -3.14095 -0.00003 -0.00050 0.00006 -0.00044 -3.14139 D18 0.00275 0.00003 0.00027 0.00019 0.00046 0.00321 D19 0.00135 -0.00002 -0.00103 0.00017 -0.00085 0.00050 D20 -3.13814 0.00004 -0.00025 0.00031 0.00005 -3.13809 D21 -0.00453 0.00001 -0.00263 0.00149 -0.00114 -0.00567 D22 3.13850 0.00000 -0.00232 0.00121 -0.00111 3.13739 D23 3.13497 0.00002 -0.00255 0.00179 -0.00077 3.13420 D24 -0.00518 0.00001 -0.00224 0.00150 -0.00074 -0.00592 D25 3.13700 0.00003 0.00063 0.00038 0.00101 3.13800 D26 0.00091 -0.00004 -0.00005 -0.00062 -0.00066 0.00025 D27 -0.00239 0.00002 0.00054 0.00007 0.00061 -0.00177 D28 -3.13847 -0.00005 -0.00013 -0.00093 -0.00106 -3.13953 D29 0.00178 -0.00001 -0.00020 -0.00045 -0.00064 0.00114 D30 -3.13928 -0.00002 0.00028 -0.00061 -0.00034 -3.13962 D31 -3.14133 -0.00001 -0.00052 -0.00015 -0.00067 3.14118 D32 0.00079 -0.00001 -0.00005 -0.00032 -0.00037 0.00042 D33 -1.33187 0.00003 -0.00425 0.00994 0.00570 -1.32618 D34 1.81470 -0.00004 -0.00486 0.00904 0.00418 1.81889 D35 -1.20414 0.00000 -0.10508 0.06557 -0.03951 -1.24366 D36 -0.84409 -0.00003 -0.00072 -0.06038 -0.06110 -0.90519 Item Value Threshold Converged? Maximum Force 0.001321 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.146285 0.001800 NO RMS Displacement 0.030230 0.001200 NO Predicted change in Energy=-2.494234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.325551 -1.009052 0.693668 2 6 0 2.086596 -1.348161 1.098603 3 6 0 0.908254 -0.515226 0.800629 4 6 0 1.138795 0.735924 0.029876 5 6 0 2.524279 1.029377 -0.376860 6 6 0 3.550788 0.214387 -0.066927 7 1 0 -1.211500 -0.316321 1.026619 8 1 0 4.194331 -1.625849 0.915619 9 1 0 1.902818 -2.258812 1.667987 10 6 0 -0.311026 -0.892467 1.219131 11 6 0 0.145393 1.580388 -0.293006 12 1 0 2.676984 1.947132 -0.944251 13 1 0 4.573474 0.434500 -0.367096 14 1 0 0.294663 2.492710 -0.848020 15 8 0 -5.275082 1.111784 -1.165138 16 16 0 -4.216887 0.401165 -0.578415 17 8 0 -3.011615 0.668105 0.097266 18 1 0 -0.892610 1.415055 -0.017849 19 1 0 -0.497002 -1.793366 1.781026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346840 0.000000 3 C 2.469540 1.473450 0.000000 4 C 2.875320 2.526641 1.487477 0.000000 5 C 2.437881 2.832180 2.526622 1.473470 0.000000 6 C 1.458095 2.438006 2.875409 2.469632 1.346844 7 H 4.601692 3.456488 2.141026 2.761268 4.211496 8 H 1.088338 2.133810 3.470592 3.962173 3.392610 9 H 2.129640 1.089614 2.186677 3.497940 3.921709 10 C 3.676193 2.443517 1.343168 2.483539 3.778839 11 C 4.218072 3.779053 2.483867 1.343213 2.443306 12 H 3.441285 3.921832 3.498031 2.186772 1.089736 13 H 2.183203 3.392745 3.962247 3.470658 2.133817 14 H 4.881130 4.663974 3.484569 2.137652 2.708232 15 O 9.051188 8.085181 6.689174 6.535071 7.839528 16 S 7.777871 6.753252 5.385964 5.400501 6.773373 17 O 6.582417 5.573128 4.154560 4.151511 5.567893 18 H 4.916852 4.213964 2.763875 2.142452 3.457277 19 H 4.050853 2.709038 2.137654 3.484203 4.663957 6 7 8 9 10 6 C 0.000000 7 H 4.914965 0.000000 8 H 2.183120 5.563290 0.000000 9 H 3.441286 3.726070 2.493538 0.000000 10 C 4.218137 1.086213 4.574737 2.639977 0.000000 11 C 3.676111 2.679566 5.304209 4.655480 2.934261 12 H 2.129703 4.912011 4.304376 5.011296 4.655292 13 H 1.088319 5.997674 2.456450 4.304404 5.304272 14 H 4.050088 3.697763 5.939728 5.611900 4.012405 15 O 8.939092 4.832803 10.074422 8.420793 5.860342 16 S 7.786737 3.481849 8.780063 7.040780 4.490034 17 O 6.580118 2.252377 7.606417 5.931750 3.314686 18 H 4.603020 2.047014 5.999619 4.914647 2.681980 19 H 4.881661 1.805907 4.773427 2.447152 1.077930 11 12 13 14 15 11 C 0.000000 12 H 2.639616 0.000000 13 H 4.574544 2.493560 0.000000 14 H 1.078265 2.445888 4.772394 0.000000 15 O 5.510150 7.998871 9.904022 5.747137 0.000000 16 S 4.527859 7.074553 8.792964 4.980093 1.403211 17 O 3.309270 5.922906 7.602879 3.892842 2.629411 18 H 1.086506 3.726033 5.564309 1.805586 4.540298 19 H 4.012044 5.611831 5.940332 5.090095 6.320587 16 17 18 19 16 S 0.000000 17 O 1.407296 0.000000 18 H 3.520372 2.249748 0.000000 19 H 4.921429 3.900918 3.699516 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.990095 -0.651008 -0.318150 2 6 0 2.876709 -1.377466 -0.102261 3 6 0 1.569380 -0.750539 0.160243 4 6 0 1.522128 0.735986 0.184693 5 6 0 2.784969 1.452981 -0.064835 6 6 0 3.942707 0.806204 -0.300021 7 1 0 -0.503925 -1.101576 0.562952 8 1 0 4.954650 -1.116649 -0.511262 9 1 0 2.896625 -2.466852 -0.112240 10 6 0 0.482212 -1.512071 0.365753 11 6 0 0.391174 1.420210 0.423441 12 1 0 2.733926 2.541387 -0.047779 13 1 0 4.874418 1.338319 -0.482250 14 1 0 0.339240 2.496942 0.448073 15 8 0 -4.990358 0.478075 -0.292970 16 16 0 -3.775574 -0.222363 -0.241143 17 8 0 -2.531310 -0.132265 0.410142 18 1 0 -0.566286 0.943818 0.615314 19 1 0 0.497627 -2.589836 0.354923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8607308 0.3031255 0.2784286 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 307.5455158429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000681 -0.000103 -0.000298 Ang= -0.09 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) = -0.155947364538E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9995 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 0.000015473 -0.000008238 0.000002497 2 6 -0.000058623 0.000020534 -0.000007264 3 6 0.000064787 0.000132727 -0.000094789 4 6 -0.000012075 -0.000077873 0.000049051 5 6 -0.000077066 -0.000033247 0.000023889 6 6 0.000040014 0.000017807 -0.000008805 7 1 0.000060435 -0.000007446 -0.000001164 8 1 -0.000012086 -0.000001710 0.000000188 9 1 0.000025930 -0.000022499 0.000024781 10 6 -0.000193329 -0.000003841 -0.000003746 11 6 -0.000035122 -0.000012655 0.000039156 12 1 0.000024829 0.000031978 -0.000003036 13 1 -0.000026245 -0.000006245 -0.000011918 14 1 0.000006892 0.000038416 -0.000026303 15 8 -0.000441701 0.000272441 -0.000256620 16 16 0.000898833 -0.000134242 0.000525777 17 8 -0.000442136 -0.000156729 -0.000269554 18 1 0.000107778 -0.000039420 -0.000002755 19 1 0.000053411 -0.000009758 0.000020616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898833 RMS 0.000180193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578368 RMS 0.000095331 Search for a local minimum. Step number 60 out of a maximum of 92 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 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= -4.31D-06 DEPred=-2.49D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.1175D+00 2.2674D-01 Trust test= 1.73D+00 RLast= 7.56D-02 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 0 0 0 0 1 -1 1 1 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 -1 1 1 1 1 0 1 -1 1 ITU= 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00007 0.00023 0.00051 0.00108 0.00243 Eigenvalues --- 0.00335 0.00805 0.01452 0.01631 0.01842 Eigenvalues --- 0.01964 0.02003 0.02094 0.02211 0.02337 Eigenvalues --- 0.02403 0.03071 0.03392 0.04800 0.07296 Eigenvalues --- 0.14466 0.15380 0.15860 0.15994 0.16002 Eigenvalues --- 0.16027 0.16171 0.17969 0.21946 0.22480 Eigenvalues --- 0.24434 0.24718 0.26707 0.34539 0.34744 Eigenvalues --- 0.34842 0.34982 0.35024 0.35497 0.35646 Eigenvalues --- 0.35878 0.35938 0.36493 0.37735 0.38487 Eigenvalues --- 0.52890 0.54972 0.58765 0.67405 0.71935 Eigenvalues --- 0.94215 Eigenvalue 1 is 6.98D-05 Eigenvector: D35 D36 A27 D33 D34 1 0.88290 -0.42507 0.11731 0.09769 0.09407 A26 R19 D10 D15 D25 1 0.08643 0.00723 -0.00378 0.00350 0.00338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-1.04496632D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68669 -0.05232 -3.24709 2.64367 -0.03095 Iteration 1 RMS(Cart)= 0.01647015 RMS(Int)= 0.00051800 Iteration 2 RMS(Cart)= 0.00095921 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54516 0.00001 0.00004 0.00001 0.00005 2.54521 R2 2.75540 0.00001 0.00003 0.00000 0.00003 2.75543 R3 2.05666 -0.00001 -0.00003 -0.00003 -0.00006 2.05660 R4 2.78442 -0.00001 -0.00011 0.00009 -0.00002 2.78440 R5 2.05907 0.00003 0.00016 -0.00002 0.00014 2.05921 R6 2.81092 -0.00012 -0.00038 -0.00010 -0.00048 2.81044 R7 2.53822 0.00008 0.00022 0.00001 0.00023 2.53845 R8 2.78446 -0.00005 -0.00005 -0.00006 -0.00011 2.78434 R9 2.53830 -0.00009 0.00003 -0.00012 -0.00009 2.53822 R10 2.54517 0.00000 0.00001 0.00000 0.00001 2.54518 R11 2.05930 0.00003 0.00016 0.00000 0.00016 2.05946 R12 2.05662 -0.00002 0.00000 -0.00010 -0.00010 2.05653 R13 2.05264 -0.00005 -0.00008 -0.00014 -0.00022 2.05242 R14 2.03699 0.00001 -0.00006 0.00005 0.00000 2.03699 R15 2.03762 0.00005 0.00009 0.00008 0.00018 2.03780 R16 2.05320 -0.00011 -0.00014 -0.00020 -0.00034 2.05286 R17 2.65168 0.00058 0.00086 0.00002 0.00088 2.65256 R18 2.65940 -0.00055 -0.00078 -0.00029 -0.00107 2.65833 R19 4.25141 -0.00001 0.00003 0.00343 0.00345 4.25486 A1 2.10621 0.00000 -0.00012 0.00007 -0.00006 2.10615 A2 2.12977 -0.00001 -0.00001 -0.00004 -0.00005 2.12972 A3 2.04721 0.00001 0.00013 -0.00003 0.00010 2.04732 A4 2.13238 -0.00001 0.00010 -0.00007 0.00003 2.13241 A5 2.12080 -0.00003 -0.00025 -0.00007 -0.00031 2.12049 A6 2.03001 0.00004 0.00014 0.00013 0.00028 2.03028 A7 2.04466 0.00000 0.00002 -0.00003 -0.00003 2.04463 A8 2.09922 -0.00001 -0.00030 0.00003 -0.00027 2.09896 A9 2.13931 0.00002 0.00029 0.00000 0.00029 2.13960 A10 2.04461 0.00005 -0.00001 0.00011 0.00009 2.04470 A11 2.13973 -0.00008 0.00030 -0.00027 0.00003 2.13976 A12 2.09884 0.00004 -0.00029 0.00016 -0.00012 2.09872 A13 2.13248 -0.00001 0.00009 -0.00004 0.00005 2.13253 A14 2.02998 0.00002 0.00012 0.00005 0.00017 2.03015 A15 2.12073 -0.00001 -0.00021 -0.00001 -0.00022 2.12050 A16 2.10602 -0.00002 -0.00010 -0.00003 -0.00012 2.10590 A17 2.04736 0.00002 0.00013 0.00001 0.00014 2.04751 A18 2.12980 0.00000 -0.00003 0.00001 -0.00002 2.12978 A19 2.15118 0.00000 -0.00013 0.00003 -0.00011 2.15107 A20 2.15768 -0.00005 -0.00029 -0.00023 -0.00051 2.15716 A21 1.97432 0.00006 0.00042 0.00020 0.00062 1.97494 A22 2.15710 0.00007 0.00010 0.00015 0.00025 2.15735 A23 2.15318 -0.00014 -0.00032 -0.00024 -0.00056 2.15262 A24 1.97291 0.00007 0.00023 0.00009 0.00031 1.97322 A25 2.41971 0.00006 -0.00102 0.00138 0.00036 2.42007 A26 2.57752 0.00000 0.00847 0.00369 0.01216 2.58968 A27 2.86990 -0.00003 0.00812 0.00125 0.00937 2.87927 D1 -0.00009 0.00001 0.00132 -0.00035 0.00097 0.00088 D2 -3.14106 0.00001 0.00088 -0.00018 0.00070 -3.14036 D3 3.14097 0.00001 0.00141 -0.00050 0.00091 -3.14131 D4 0.00001 0.00001 0.00097 -0.00033 0.00063 0.00064 D5 0.00192 0.00000 0.00145 -0.00034 0.00111 0.00303 D6 -3.14047 0.00000 0.00118 -0.00017 0.00101 -3.13945 D7 -3.13916 0.00000 0.00136 -0.00019 0.00117 -3.13800 D8 0.00163 0.00000 0.00110 -0.00003 0.00107 0.00270 D9 -0.00449 -0.00001 -0.00533 0.00186 -0.00347 -0.00795 D10 3.13738 0.00000 -0.00604 0.00221 -0.00383 3.13355 D11 3.13651 -0.00001 -0.00491 0.00170 -0.00321 3.13330 D12 -0.00481 0.00000 -0.00562 0.00205 -0.00357 -0.00837 D13 0.00709 0.00000 0.00651 -0.00262 0.00388 0.01098 D14 -3.13274 0.00000 0.00658 -0.00272 0.00386 -3.12888 D15 -3.13478 0.00000 0.00724 -0.00299 0.00426 -3.13053 D16 0.00857 0.00000 0.00731 -0.00309 0.00423 0.01280 D17 -3.14139 -0.00001 -0.00007 0.00035 0.00028 -3.14111 D18 0.00321 0.00001 0.00035 0.00019 0.00054 0.00375 D19 0.00050 0.00000 -0.00082 0.00072 -0.00010 0.00039 D20 -3.13809 0.00002 -0.00040 0.00056 0.00016 -3.13793 D21 -0.00567 0.00001 -0.00416 0.00210 -0.00207 -0.00774 D22 3.13739 0.00001 -0.00388 0.00188 -0.00200 3.13539 D23 3.13420 0.00001 -0.00423 0.00219 -0.00204 3.13216 D24 -0.00592 0.00001 -0.00395 0.00198 -0.00198 -0.00790 D25 3.13800 0.00000 0.00110 -0.00064 0.00046 3.13846 D26 0.00025 -0.00002 -0.00010 -0.00049 -0.00059 -0.00034 D27 -0.00177 0.00000 0.00118 -0.00075 0.00043 -0.00134 D28 -3.13953 -0.00002 -0.00002 -0.00059 -0.00062 -3.14015 D29 0.00114 -0.00001 0.00012 -0.00060 -0.00048 0.00066 D30 -3.13962 -0.00001 0.00039 -0.00077 -0.00038 -3.14000 D31 3.14118 -0.00001 -0.00018 -0.00037 -0.00055 3.14063 D32 0.00042 -0.00001 0.00010 -0.00054 -0.00045 -0.00002 D33 -1.32618 0.00001 0.00144 0.00882 0.01026 -1.31591 D34 1.81889 0.00000 0.00036 0.00896 0.00932 1.82821 D35 -1.24366 0.00002 0.11875 0.01549 0.13423 -1.10942 D36 -0.90519 0.00000 -0.04653 -0.01147 -0.05799 -0.96318 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.069243 0.001800 NO RMS Displacement 0.016004 0.001200 NO Predicted change in Energy=-2.433446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.329483 -1.002914 0.700947 2 6 0 2.090547 -1.345621 1.102981 3 6 0 0.909662 -0.519169 0.797175 4 6 0 1.138091 0.731670 0.025777 5 6 0 2.523487 1.029017 -0.378204 6 6 0 3.552224 0.218780 -0.063212 7 1 0 -1.212337 -0.331524 1.010894 8 1 0 4.199957 -1.615390 0.928010 9 1 0 1.908962 -2.254811 1.675538 10 6 0 -0.309995 -0.902458 1.209423 11 6 0 0.142913 1.572758 -0.300239 12 1 0 2.674495 1.945714 -0.947915 13 1 0 4.574754 0.441653 -0.361687 14 1 0 0.290381 2.484876 -0.856250 15 8 0 -5.260551 1.144622 -1.175963 16 16 0 -4.241997 0.416158 -0.541773 17 8 0 -3.015266 0.657589 0.102997 18 1 0 -0.894957 1.403813 -0.027500 19 1 0 -0.493649 -1.803491 1.771863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.469576 1.473441 0.000000 4 C 2.875211 2.526397 1.487223 0.000000 5 C 2.437815 2.832005 2.526425 1.473410 0.000000 6 C 1.458111 2.438003 2.875407 2.469618 1.346850 7 H 4.601627 3.456287 2.140974 2.761403 4.211537 8 H 1.088305 2.133776 3.470570 3.962037 3.392585 9 H 2.129543 1.089688 2.186910 3.497860 3.921610 10 C 3.676200 2.443424 1.343288 2.483616 3.778859 11 C 4.217901 3.778788 2.483622 1.343166 2.443126 12 H 3.441244 3.921742 3.497946 2.186897 1.089820 13 H 2.183268 3.392769 3.962201 3.470575 2.133768 14 H 4.881156 4.663892 3.484481 2.137829 2.708286 15 O 9.051154 8.089099 6.688273 6.523597 7.825664 16 S 7.802912 6.775706 5.404370 5.419133 6.795154 17 O 6.585640 5.575136 4.155924 4.154735 5.572010 18 H 4.916185 4.213147 2.763078 2.141938 3.456765 19 H 4.050201 2.708342 2.137471 3.484025 4.663582 6 7 8 9 10 6 C 0.000000 7 H 4.915036 0.000000 8 H 2.183176 5.563102 0.000000 9 H 3.441251 3.726030 2.493253 0.000000 10 C 4.218236 1.086095 4.574618 2.640055 0.000000 11 C 3.675982 2.679937 5.304007 4.655417 2.934434 12 H 2.129650 4.912251 4.304368 5.011283 4.655468 13 H 1.088268 5.997683 2.456667 4.304375 5.304318 14 H 4.050150 3.698175 5.939743 5.611986 4.012667 15 O 8.930868 4.832120 10.076982 8.431436 5.864180 16 S 7.811393 3.485490 8.806477 7.062921 4.501786 17 O 6.584232 2.247926 7.609633 5.933210 3.313068 18 H 4.602500 2.047043 5.998895 4.914045 2.681613 19 H 4.881206 1.806177 4.772568 2.446530 1.077927 11 12 13 14 15 11 C 0.000000 12 H 2.639600 0.000000 13 H 4.574318 2.493360 0.000000 14 H 1.078357 2.446037 4.772337 0.000000 15 O 5.490684 7.978641 9.893959 5.719383 0.000000 16 S 4.541310 7.095235 8.818627 4.992088 1.403677 17 O 3.312738 5.927653 7.607297 3.896978 2.629495 18 H 1.086326 3.725831 5.563737 1.805699 4.521565 19 H 4.012216 5.611673 5.939816 5.090361 6.332803 16 17 18 19 16 S 0.000000 17 O 1.406729 0.000000 18 H 3.527409 2.251575 0.000000 19 H 4.932531 3.898792 3.699400 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.997996 -0.645701 -0.306559 2 6 0 2.884485 -1.374811 -0.100321 3 6 0 1.573389 -0.751034 0.150593 4 6 0 1.523193 0.735073 0.178879 5 6 0 2.786128 1.455206 -0.060579 6 6 0 3.947098 0.811402 -0.287890 7 1 0 -0.503263 -1.107572 0.530286 8 1 0 4.965117 -1.109083 -0.491931 9 1 0 2.907388 -2.464214 -0.110248 10 6 0 0.485605 -1.515495 0.342291 11 6 0 0.389512 1.416530 0.412283 12 1 0 2.732635 2.543566 -0.042750 13 1 0 4.878748 1.345896 -0.463021 14 1 0 0.335082 2.493176 0.439226 15 8 0 -4.978752 0.512472 -0.303282 16 16 0 -3.793596 -0.234880 -0.218550 17 8 0 -2.531075 -0.146839 0.395596 18 1 0 -0.567956 0.937391 0.596090 19 1 0 0.503971 -2.593177 0.328460 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8656859 0.3024731 0.2775889 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 307.4979065766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001346 -0.000012 -0.000078 Ang= -0.15 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) = -0.155969267545E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9995 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 -0.000006570 0.000009794 -0.000005066 2 6 -0.000002525 -0.000023852 0.000006363 3 6 -0.000041157 -0.000038015 0.000036394 4 6 0.000053812 0.000011606 -0.000021166 5 6 0.000001899 0.000011610 -0.000004572 6 6 0.000016204 -0.000007007 0.000003616 7 1 0.000009815 -0.000005272 -0.000001575 8 1 0.000002110 0.000003768 0.000006521 9 1 0.000001720 0.000008540 -0.000009774 10 6 0.000006375 0.000026015 -0.000008007 11 6 -0.000051747 0.000029637 -0.000032049 12 1 -0.000001449 -0.000000600 0.000010462 13 1 -0.000006052 -0.000008203 -0.000006830 14 1 0.000005502 -0.000002797 0.000010001 15 8 -0.000069246 0.000028757 -0.000042995 16 16 0.000080570 -0.000002555 0.000052176 17 8 -0.000007077 -0.000029728 -0.000015618 18 1 -0.000001409 -0.000005548 0.000015502 19 1 0.000009224 -0.000006150 0.000006617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080570 RMS 0.000024293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084597 RMS 0.000014691 Search for a local minimum. Step number 61 out of a maximum of 92 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 58 59 60 61 DE= -2.19D-06 DEPred=-2.43D-06 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.1175D+00 4.4464D-01 Trust test= 9.00D-01 RLast= 1.48D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 1 0 0 0 0 1 -1 1 1 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 -1 1 1 1 1 0 1 -1 ITU= 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00007 0.00023 0.00052 0.00104 0.00241 Eigenvalues --- 0.00337 0.00804 0.01468 0.01633 0.01844 Eigenvalues --- 0.01959 0.02003 0.02096 0.02203 0.02328 Eigenvalues --- 0.02403 0.03084 0.03379 0.04794 0.07289 Eigenvalues --- 0.14403 0.15286 0.15881 0.15990 0.16002 Eigenvalues --- 0.16027 0.16172 0.17833 0.21944 0.22474 Eigenvalues --- 0.24400 0.24705 0.26704 0.34525 0.34751 Eigenvalues --- 0.34845 0.34973 0.35024 0.35495 0.35574 Eigenvalues --- 0.35874 0.35957 0.36486 0.37671 0.38441 Eigenvalues --- 0.52891 0.54974 0.58920 0.68591 0.70724 Eigenvalues --- 0.93569 Eigenvalue 1 is 7.40D-05 Eigenvector: D35 D36 A27 D33 D34 1 -0.83349 0.48757 -0.14701 -0.13343 -0.13074 A26 D16 D14 D15 D13 1 -0.09204 0.01953 0.01856 0.01749 0.01651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-2.95915370D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21143 -0.27403 0.02821 0.28179 -0.24740 Iteration 1 RMS(Cart)= 0.00412905 RMS(Int)= 0.00004269 Iteration 2 RMS(Cart)= 0.00007918 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00001 2.54521 R2 2.75543 0.00000 0.00000 -0.00001 0.00000 2.75543 R3 2.05660 0.00000 -0.00001 0.00000 -0.00001 2.05659 R4 2.78440 0.00000 0.00001 -0.00002 -0.00001 2.78439 R5 2.05921 -0.00001 0.00001 -0.00002 -0.00001 2.05920 R6 2.81044 0.00004 -0.00004 0.00010 0.00006 2.81050 R7 2.53845 -0.00003 0.00002 -0.00002 0.00000 2.53844 R8 2.78434 0.00000 -0.00001 -0.00002 -0.00004 2.78431 R9 2.53822 0.00005 -0.00002 0.00009 0.00007 2.53828 R10 2.54518 0.00001 0.00000 0.00002 0.00002 2.54519 R11 2.05946 -0.00001 0.00001 0.00000 0.00001 2.05947 R12 2.05653 -0.00001 -0.00002 -0.00002 -0.00003 2.05649 R13 2.05242 -0.00001 -0.00003 -0.00002 -0.00005 2.05237 R14 2.03699 0.00001 0.00000 0.00003 0.00003 2.03702 R15 2.03780 -0.00001 0.00003 -0.00006 -0.00003 2.03777 R16 2.05286 0.00000 -0.00005 0.00006 0.00002 2.05288 R17 2.65256 0.00008 0.00009 -0.00001 0.00008 2.65264 R18 2.65833 -0.00002 -0.00012 -0.00001 -0.00013 2.65820 R19 4.25486 0.00000 0.00075 -0.00437 -0.00362 4.25124 A1 2.10615 0.00001 0.00000 0.00003 0.00004 2.10619 A2 2.12972 -0.00001 -0.00001 -0.00003 -0.00003 2.12969 A3 2.04732 -0.00001 0.00000 -0.00001 -0.00001 2.04731 A4 2.13241 0.00000 -0.00001 0.00000 -0.00001 2.13240 A5 2.12049 0.00000 -0.00003 -0.00002 -0.00005 2.12044 A6 2.03028 0.00000 0.00003 0.00002 0.00006 2.03034 A7 2.04463 0.00000 -0.00001 -0.00002 -0.00002 2.04461 A8 2.09896 0.00000 -0.00001 -0.00006 -0.00007 2.09889 A9 2.13960 0.00001 0.00002 0.00008 0.00009 2.13969 A10 2.04470 0.00000 0.00002 0.00002 0.00003 2.04474 A11 2.13976 -0.00002 -0.00002 -0.00007 -0.00009 2.13967 A12 2.09872 0.00002 0.00000 0.00006 0.00006 2.09878 A13 2.13253 -0.00001 0.00000 0.00000 0.00000 2.13253 A14 2.03015 0.00000 0.00001 0.00001 0.00002 2.03017 A15 2.12050 0.00000 -0.00001 -0.00001 -0.00002 2.12049 A16 2.10590 0.00000 -0.00001 -0.00001 -0.00002 2.10588 A17 2.04751 0.00000 0.00001 0.00001 0.00002 2.04752 A18 2.12978 0.00000 0.00000 0.00000 0.00000 2.12979 A19 2.15107 0.00000 -0.00002 0.00006 0.00004 2.15111 A20 2.15716 -0.00001 -0.00007 -0.00003 -0.00010 2.15707 A21 1.97494 0.00001 0.00008 -0.00002 0.00006 1.97500 A22 2.15735 0.00000 0.00003 0.00007 0.00010 2.15744 A23 2.15262 -0.00001 -0.00005 -0.00017 -0.00021 2.15240 A24 1.97322 0.00001 0.00002 0.00010 0.00012 1.97334 A25 2.42007 0.00005 0.00010 0.00039 0.00049 2.42056 A26 2.58968 0.00000 0.00254 0.00026 0.00280 2.59248 A27 2.87927 -0.00002 0.00170 0.00216 0.00386 2.88313 D1 0.00088 0.00000 0.00007 -0.00016 -0.00009 0.00078 D2 -3.14036 0.00000 0.00005 -0.00011 -0.00006 -3.14043 D3 -3.14131 0.00000 0.00006 -0.00021 -0.00015 -3.14146 D4 0.00064 0.00000 0.00004 -0.00016 -0.00012 0.00052 D5 0.00303 0.00000 0.00010 -0.00036 -0.00025 0.00278 D6 -3.13945 0.00000 0.00011 -0.00028 -0.00017 -3.13962 D7 -3.13800 0.00000 0.00011 -0.00031 -0.00020 -3.13819 D8 0.00270 0.00001 0.00011 -0.00023 -0.00012 0.00259 D9 -0.00795 0.00000 -0.00025 0.00121 0.00096 -0.00699 D10 3.13355 0.00000 -0.00027 0.00130 0.00103 3.13458 D11 3.13330 0.00000 -0.00023 0.00116 0.00093 3.13423 D12 -0.00837 0.00000 -0.00025 0.00125 0.00100 -0.00738 D13 0.01098 0.00000 0.00027 -0.00171 -0.00145 0.00953 D14 -3.12888 0.00000 0.00026 -0.00184 -0.00158 -3.13047 D15 -3.13053 -0.00001 0.00029 -0.00181 -0.00152 -3.13205 D16 0.01280 0.00000 0.00028 -0.00194 -0.00165 0.01114 D17 -3.14111 0.00000 0.00006 0.00010 0.00016 -3.14095 D18 0.00375 0.00000 0.00005 -0.00003 0.00002 0.00376 D19 0.00039 0.00000 0.00003 0.00020 0.00023 0.00063 D20 -3.13793 0.00000 0.00003 0.00006 0.00009 -3.13785 D21 -0.00774 0.00001 -0.00011 0.00130 0.00119 -0.00655 D22 3.13539 0.00000 -0.00012 0.00119 0.00107 3.13646 D23 3.13216 0.00000 -0.00011 0.00143 0.00132 3.13348 D24 -0.00790 0.00000 -0.00012 0.00132 0.00120 -0.00670 D25 3.13846 -0.00001 0.00002 -0.00006 -0.00004 3.13842 D26 -0.00034 -0.00001 -0.00008 0.00003 -0.00005 -0.00039 D27 -0.00134 -0.00001 0.00001 -0.00020 -0.00018 -0.00153 D28 -3.14015 -0.00001 -0.00009 -0.00010 -0.00019 -3.14033 D29 0.00066 0.00000 -0.00008 -0.00025 -0.00033 0.00033 D30 -3.14000 -0.00001 -0.00008 -0.00033 -0.00041 -3.14041 D31 3.14063 0.00000 -0.00007 -0.00014 -0.00020 3.14043 D32 -0.00002 0.00000 -0.00007 -0.00022 -0.00029 -0.00031 D33 -1.31591 -0.00001 0.00262 -0.00276 -0.00014 -1.31605 D34 1.82821 0.00000 0.00253 -0.00268 -0.00014 1.82806 D35 -1.10942 0.00000 0.02843 0.00856 0.03699 -1.07243 D36 -0.96318 -0.00001 -0.00963 -0.00235 -0.01199 -0.97517 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.017174 0.001800 NO RMS Displacement 0.004090 0.001200 NO Predicted change in Energy=-1.213719D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.330246 -1.001867 0.701436 2 6 0 2.091444 -1.345770 1.102877 3 6 0 0.909992 -0.520183 0.796945 4 6 0 1.137547 0.730522 0.025012 5 6 0 2.522934 1.029548 -0.377686 6 6 0 3.552282 0.220237 -0.062268 7 1 0 -1.212101 -0.333997 1.010984 8 1 0 4.201143 -1.613648 0.928722 9 1 0 1.910463 -2.255323 1.675034 10 6 0 -0.309307 -0.904119 1.209644 11 6 0 0.141442 1.569925 -0.302663 12 1 0 2.673437 1.946636 -0.946909 13 1 0 4.574749 0.444149 -0.360113 14 1 0 0.288062 2.481949 -0.859023 15 8 0 -5.254726 1.151976 -1.182145 16 16 0 -4.247489 0.421154 -0.532685 17 8 0 -3.015362 0.655792 0.104097 18 1 0 -0.896435 1.399357 -0.030928 19 1 0 -0.492117 -1.805063 1.772531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346868 0.000000 3 C 2.469569 1.473437 0.000000 4 C 2.875179 2.526401 1.487253 0.000000 5 C 2.437807 2.832029 2.526461 1.473391 0.000000 6 C 1.458109 2.438029 2.875441 2.469606 1.346859 7 H 4.601607 3.456232 2.140971 2.761555 4.211668 8 H 1.088300 2.133757 3.470549 3.962001 3.392576 9 H 2.129513 1.089681 2.186937 3.497891 3.921627 10 C 3.676164 2.443371 1.343287 2.483705 3.778926 11 C 4.217914 3.778800 2.483618 1.343202 2.443182 12 H 3.441237 3.921770 3.497993 2.186898 1.089824 13 H 2.183263 3.392779 3.962216 3.470546 2.133763 14 H 4.881279 4.663976 3.484511 2.137905 2.708469 15 O 9.049235 8.088651 6.687052 6.518896 7.820111 16 S 7.808336 6.780793 5.408664 5.422669 6.799470 17 O 6.585695 5.575238 4.155882 4.154333 5.571762 18 H 4.916001 4.212916 2.762822 2.141857 3.456745 19 H 4.050041 2.708169 2.137428 3.484081 4.663581 6 7 8 9 10 6 C 0.000000 7 H 4.915118 0.000000 8 H 2.183167 5.563047 0.000000 9 H 3.441247 3.725972 2.493179 0.000000 10 C 4.218271 1.086067 4.574551 2.640023 0.000000 11 C 3.676040 2.680050 5.304019 4.655453 2.934475 12 H 2.129651 4.912437 4.304359 5.011304 4.655566 13 H 1.088250 5.997754 2.456665 4.304345 5.304335 14 H 4.050344 3.698238 5.939878 5.612074 4.012691 15 O 8.926682 4.833296 10.075609 8.432858 5.865607 16 S 7.816526 3.488086 8.812237 7.068092 4.505700 17 O 6.584172 2.248082 7.609751 5.933480 3.313350 18 H 4.602433 2.046886 5.998703 4.913824 2.681369 19 H 4.881136 1.806202 4.772353 2.446351 1.077943 11 12 13 14 15 11 C 0.000000 12 H 2.639689 0.000000 13 H 4.574372 2.493348 0.000000 14 H 1.078342 2.446282 4.772549 0.000000 15 O 5.483321 7.971360 9.889152 5.709267 0.000000 16 S 4.542610 7.099147 8.823956 4.992454 1.403719 17 O 3.311571 5.927337 7.607237 3.895517 2.629709 18 H 1.086335 3.725926 5.563689 1.805763 4.514554 19 H 4.012278 5.611714 5.939719 5.090405 6.336926 16 17 18 19 16 S 0.000000 17 O 1.406658 0.000000 18 H 3.526784 2.249660 0.000000 19 H 4.936890 3.899518 3.699222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.999535 -0.643466 -0.305444 2 6 0 2.886357 -1.373843 -0.101884 3 6 0 1.574436 -0.751559 0.148406 4 6 0 1.522799 0.734505 0.177906 5 6 0 2.785581 1.456051 -0.057959 6 6 0 3.947444 0.813562 -0.284478 7 1 0 -0.502176 -1.110641 0.525900 8 1 0 4.967282 -1.105765 -0.490220 9 1 0 2.910223 -2.463199 -0.113622 10 6 0 0.487298 -1.517321 0.338564 11 6 0 0.387825 1.414618 0.409148 12 1 0 2.731224 2.544341 -0.038253 13 1 0 4.878906 1.349089 -0.457327 14 1 0 0.332141 2.491161 0.437003 15 8 0 -4.974421 0.521341 -0.308611 16 16 0 -3.797702 -0.237891 -0.212046 17 8 0 -2.530508 -0.150485 0.392327 18 1 0 -0.569522 0.934129 0.590091 19 1 0 0.506921 -2.594985 0.323879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8655347 0.3024026 0.2774651 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 307.4950893177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000474 0.000001 -0.000061 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) = -0.155970533124E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9995 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 -0.000005249 0.000008709 -0.000004917 2 6 0.000010908 -0.000016471 0.000004553 3 6 -0.000029981 -0.000026480 0.000022520 4 6 0.000008644 0.000025398 -0.000018955 5 6 0.000010310 0.000008253 -0.000005441 6 6 0.000000961 -0.000006068 0.000003581 7 1 0.000003258 0.000002156 -0.000001190 8 1 0.000004941 0.000000964 0.000003130 9 1 -0.000002836 0.000008459 -0.000006257 10 6 0.000012622 0.000015887 -0.000007121 11 6 -0.000008526 -0.000007228 -0.000005547 12 1 -0.000005083 -0.000004753 0.000006862 13 1 0.000001618 -0.000003532 -0.000002151 14 1 0.000007932 -0.000005701 0.000006452 15 8 -0.000011432 0.000001660 -0.000005516 16 16 -0.000009134 0.000002644 -0.000003192 17 8 0.000014008 -0.000009656 0.000005356 18 1 -0.000006336 0.000006240 0.000007158 19 1 0.000003373 -0.000000482 0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029981 RMS 0.000010040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024841 RMS 0.000006729 Search for a local minimum. Step number 62 out of a maximum of 92 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 59 60 61 62 DE= -1.27D-07 DEPred=-1.21D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.96D-02 DXMaxT set to 1.26D+00 ITU= 0 1 1 1 1 1 0 0 0 0 1 -1 1 1 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 -1 1 1 1 1 0 1 ITU= -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00006 0.00027 0.00063 0.00110 0.00247 Eigenvalues --- 0.00355 0.00710 0.01470 0.01597 0.01844 Eigenvalues --- 0.01928 0.02004 0.02072 0.02183 0.02325 Eigenvalues --- 0.02406 0.03029 0.03374 0.04795 0.07053 Eigenvalues --- 0.14166 0.15503 0.15881 0.15995 0.16002 Eigenvalues --- 0.16027 0.16177 0.18208 0.21937 0.22442 Eigenvalues --- 0.24479 0.24795 0.26081 0.34573 0.34733 Eigenvalues --- 0.34845 0.34969 0.35024 0.35545 0.35588 Eigenvalues --- 0.35872 0.35963 0.36599 0.37810 0.38427 Eigenvalues --- 0.52891 0.54976 0.59152 0.69154 0.71426 Eigenvalues --- 0.92463 Eigenvalue 1 is 6.22D-05 Eigenvector: D35 D36 D33 D34 A27 1 0.79873 -0.54522 0.13849 0.13654 0.11716 A26 R19 A25 D23 D21 1 0.09907 0.05675 0.00550 0.00440 0.00364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-8.25477816D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79536 0.32605 -0.16498 0.00965 0.03391 Iteration 1 RMS(Cart)= 0.00259777 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54521 R2 2.75543 0.00000 0.00000 -0.00001 -0.00001 2.75542 R3 2.05659 0.00000 0.00000 0.00001 0.00000 2.05659 R4 2.78439 0.00001 0.00000 0.00001 0.00001 2.78441 R5 2.05920 -0.00001 0.00002 -0.00004 -0.00002 2.05918 R6 2.81050 0.00002 -0.00007 0.00012 0.00005 2.81055 R7 2.53844 -0.00002 0.00002 -0.00005 -0.00002 2.53842 R8 2.78431 0.00001 -0.00001 0.00000 -0.00001 2.78430 R9 2.53828 0.00000 -0.00003 0.00004 0.00001 2.53830 R10 2.54519 0.00001 0.00000 0.00001 0.00001 2.54520 R11 2.05947 -0.00001 0.00001 -0.00003 -0.00002 2.05945 R12 2.05649 0.00000 -0.00001 0.00000 -0.00001 2.05649 R13 2.05237 0.00000 -0.00002 0.00000 -0.00002 2.05235 R14 2.03702 0.00000 0.00000 0.00002 0.00002 2.03704 R15 2.03777 -0.00001 0.00002 -0.00004 -0.00002 2.03775 R16 2.05288 0.00001 -0.00005 0.00003 -0.00002 2.05286 R17 2.65264 0.00001 0.00005 -0.00001 0.00005 2.65269 R18 2.65820 0.00002 -0.00008 -0.00002 -0.00010 2.65810 R19 4.25124 0.00001 0.00122 0.00270 0.00393 4.25517 A1 2.10619 0.00000 -0.00001 0.00003 0.00002 2.10621 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04731 0.00000 0.00001 -0.00003 -0.00002 2.04729 A4 2.13240 0.00000 0.00000 -0.00002 -0.00001 2.13239 A5 2.12044 0.00001 -0.00003 0.00004 0.00002 2.12046 A6 2.03034 0.00000 0.00003 -0.00003 0.00000 2.03034 A7 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04459 A8 2.09889 0.00001 -0.00001 0.00004 0.00002 2.09891 A9 2.13969 -0.00001 0.00001 -0.00002 -0.00001 2.13968 A10 2.04474 0.00000 0.00001 0.00000 0.00001 2.04475 A11 2.13967 -0.00001 0.00001 -0.00007 -0.00006 2.13961 A12 2.09878 0.00001 -0.00002 0.00007 0.00005 2.09883 A13 2.13253 0.00000 0.00000 -0.00002 -0.00001 2.13252 A14 2.03017 0.00000 0.00002 -0.00003 -0.00001 2.03016 A15 2.12049 0.00001 -0.00002 0.00005 0.00002 2.12051 A16 2.10588 0.00000 -0.00001 0.00001 0.00000 2.10588 A17 2.04752 0.00000 0.00001 -0.00003 -0.00002 2.04751 A18 2.12979 0.00000 0.00000 0.00002 0.00001 2.12980 A19 2.15111 0.00000 -0.00001 0.00002 0.00001 2.15112 A20 2.15707 0.00000 -0.00004 -0.00003 -0.00006 2.15700 A21 1.97500 0.00000 0.00004 0.00001 0.00006 1.97506 A22 2.15744 -0.00001 0.00002 -0.00007 -0.00006 2.15739 A23 2.15240 0.00001 -0.00003 0.00002 -0.00001 2.15240 A24 1.97334 0.00001 0.00001 0.00005 0.00006 1.97340 A25 2.42056 0.00001 0.00005 0.00026 0.00031 2.42087 A26 2.59248 0.00000 -0.00004 0.00123 0.00119 2.59366 A27 2.88313 -0.00001 -0.00093 0.00058 -0.00035 2.88277 D1 0.00078 0.00000 0.00008 -0.00007 0.00001 0.00079 D2 -3.14043 0.00000 0.00006 -0.00008 -0.00002 -3.14044 D3 -3.14146 0.00000 0.00007 -0.00011 -0.00004 -3.14150 D4 0.00052 0.00000 0.00005 -0.00012 -0.00007 0.00045 D5 0.00278 0.00000 0.00016 0.00011 0.00026 0.00304 D6 -3.13962 0.00000 0.00015 0.00014 0.00029 -3.13934 D7 -3.13819 0.00000 0.00017 0.00014 0.00031 -3.13788 D8 0.00259 0.00000 0.00016 0.00018 0.00033 0.00292 D9 -0.00699 0.00000 -0.00044 0.00004 -0.00039 -0.00738 D10 3.13458 0.00000 -0.00046 0.00004 -0.00042 3.13416 D11 3.13423 0.00000 -0.00042 0.00005 -0.00037 3.13387 D12 -0.00738 0.00000 -0.00044 0.00005 -0.00039 -0.00777 D13 0.00953 0.00000 0.00055 -0.00004 0.00051 0.01003 D14 -3.13047 0.00000 0.00058 -0.00003 0.00055 -3.12991 D15 -3.13205 0.00000 0.00057 -0.00004 0.00053 -3.13151 D16 0.01114 0.00000 0.00060 -0.00002 0.00058 0.01173 D17 -3.14095 0.00000 0.00003 0.00016 0.00020 -3.14075 D18 0.00376 0.00000 0.00009 0.00001 0.00010 0.00386 D19 0.00063 0.00000 0.00001 0.00016 0.00017 0.00079 D20 -3.13785 0.00000 0.00006 0.00001 0.00007 -3.13778 D21 -0.00655 0.00000 -0.00034 0.00008 -0.00026 -0.00682 D22 3.13646 0.00000 -0.00032 0.00008 -0.00024 3.13621 D23 3.13348 0.00000 -0.00038 0.00006 -0.00031 3.13317 D24 -0.00670 0.00000 -0.00035 0.00006 -0.00029 -0.00699 D25 3.13842 -0.00001 -0.00001 -0.00006 -0.00007 3.13835 D26 -0.00039 0.00000 -0.00008 0.00005 -0.00003 -0.00042 D27 -0.00153 0.00000 0.00002 -0.00004 -0.00002 -0.00155 D28 -3.14033 0.00000 -0.00005 0.00007 0.00002 -3.14031 D29 0.00033 0.00000 -0.00001 -0.00011 -0.00012 0.00020 D30 -3.14041 0.00000 0.00000 -0.00015 -0.00015 -3.14056 D31 3.14043 0.00000 -0.00004 -0.00011 -0.00015 3.14029 D32 -0.00031 0.00000 -0.00003 -0.00014 -0.00017 -0.00048 D33 -1.31605 0.00000 0.00027 0.00174 0.00201 -1.31404 D34 1.82806 0.00000 0.00021 0.00184 0.00205 1.83011 D35 -1.07243 0.00000 -0.00438 0.00466 0.00029 -1.07214 D36 -0.97517 -0.00001 0.00026 -0.00933 -0.00907 -0.98424 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013223 0.001800 NO RMS Displacement 0.002599 0.001200 NO Predicted change in Energy=-4.697011D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.330799 -1.001332 0.702923 2 6 0 2.091793 -1.345411 1.103585 3 6 0 0.910330 -0.520330 0.796303 4 6 0 1.138206 0.730324 0.024330 5 6 0 2.523787 1.029457 -0.377606 6 6 0 3.553078 0.220444 -0.061230 7 1 0 -1.212057 -0.334978 1.007978 8 1 0 4.201715 -1.612710 0.931228 9 1 0 1.910632 -2.254724 1.676043 10 6 0 -0.309240 -0.904633 1.207816 11 6 0 0.142151 1.569563 -0.303946 12 1 0 2.674465 1.946365 -0.947054 13 1 0 4.575677 0.444343 -0.358618 14 1 0 0.289001 2.481555 -0.860275 15 8 0 -5.259813 1.155414 -1.175148 16 16 0 -4.250052 0.421572 -0.533000 17 8 0 -3.016211 0.653005 0.101518 18 1 0 -0.895836 1.398868 -0.032744 19 1 0 -0.492221 -1.805521 1.770758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346868 0.000000 3 C 2.469565 1.473444 0.000000 4 C 2.875167 2.526419 1.487281 0.000000 5 C 2.437809 2.832056 2.526488 1.473387 0.000000 6 C 1.458106 2.438042 2.875452 2.469597 1.346862 7 H 4.601589 3.456232 2.140955 2.761552 4.211657 8 H 1.088302 2.133758 3.470549 3.961989 3.392571 9 H 2.129513 1.089669 2.186931 3.497900 3.921642 10 C 3.676160 2.443381 1.343274 2.483712 3.778930 11 C 4.217909 3.778799 2.483606 1.343210 2.443221 12 H 3.441237 3.921787 3.498006 2.186878 1.089814 13 H 2.183247 3.392777 3.962222 3.470540 2.133770 14 H 4.881252 4.663955 3.484482 2.137870 2.708473 15 O 9.054133 8.092767 6.690696 6.523350 7.825367 16 S 7.811623 6.783778 5.411448 5.425796 6.802835 17 O 6.586580 5.575797 4.156580 4.155853 5.573405 18 H 4.915954 4.212866 2.762766 2.141853 3.456763 19 H 4.049996 2.708127 2.137388 3.484079 4.663568 6 7 8 9 10 6 C 0.000000 7 H 4.915101 0.000000 8 H 2.183153 5.563040 0.000000 9 H 3.441250 3.725979 2.493189 0.000000 10 C 4.218268 1.086057 4.574559 2.640040 0.000000 11 C 3.676065 2.679982 5.304015 4.655432 2.934421 12 H 2.129659 4.912405 4.304352 5.011309 4.655551 13 H 1.088246 5.997733 2.456627 4.304332 5.304326 14 H 4.050346 3.698163 5.939850 5.612035 4.012626 15 O 8.932080 4.834422 10.080667 8.436446 5.867750 16 S 7.819965 3.489469 8.815590 7.070817 4.507689 17 O 6.585526 2.247832 7.610541 5.933615 3.313279 18 H 4.602427 2.046783 5.998656 4.913751 2.681269 19 H 4.881102 1.806237 4.772318 2.446315 1.077953 11 12 13 14 15 11 C 0.000000 12 H 2.639731 0.000000 13 H 4.574414 2.493378 0.000000 14 H 1.078330 2.446303 4.772577 0.000000 15 O 5.487416 7.976866 9.894909 5.713767 0.000000 16 S 4.545525 7.102490 8.827481 4.995362 1.403744 17 O 3.313567 5.929255 7.608681 3.897828 2.629838 18 H 1.086326 3.725958 5.563701 1.805784 4.517594 19 H 4.012233 5.611688 5.939674 5.090350 6.338409 16 17 18 19 16 S 0.000000 17 O 1.406606 0.000000 18 H 3.529324 2.251739 0.000000 19 H 4.938475 3.898876 3.699139 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 4.000822 -0.644195 -0.303196 2 6 0 2.887227 -1.374111 -0.100260 3 6 0 1.575206 -0.751255 0.148109 4 6 0 1.524070 0.734868 0.176874 5 6 0 2.787270 1.455870 -0.058386 6 6 0 3.949134 0.812861 -0.283442 7 1 0 -0.502031 -1.109397 0.522955 8 1 0 4.968652 -1.106904 -0.486518 9 1 0 2.910790 -2.463471 -0.111127 10 6 0 0.487552 -1.516520 0.337220 11 6 0 0.389126 1.415420 0.407012 12 1 0 2.733213 2.544178 -0.039461 13 1 0 4.880891 1.347965 -0.455983 14 1 0 0.333809 2.491983 0.434385 15 8 0 -4.978130 0.520168 -0.302090 16 16 0 -3.799674 -0.237311 -0.212853 17 8 0 -2.530792 -0.150928 0.387994 18 1 0 -0.568481 0.935290 0.587478 19 1 0 0.506872 -2.594207 0.323093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8689955 0.3021313 0.2772128 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 307.4688871650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000092 -0.000016 0.000025 Ang= 0.01 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) = -0.155970903112E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9995 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 -0.000003091 0.000004385 -0.000002097 2 6 0.000008287 -0.000005339 0.000001385 3 6 -0.000007168 -0.000009885 0.000007553 4 6 -0.000006441 0.000011434 -0.000005972 5 6 0.000008301 0.000003393 -0.000002880 6 6 -0.000004629 -0.000003189 0.000001626 7 1 -0.000005824 0.000003723 0.000000652 8 1 0.000003348 -0.000000848 0.000001221 9 1 -0.000002859 0.000003834 -0.000003238 10 6 0.000013016 0.000001528 -0.000001829 11 6 -0.000001862 -0.000010403 0.000000709 12 1 -0.000002819 -0.000003029 0.000002050 13 1 0.000003559 0.000000373 -0.000000075 14 1 0.000003722 -0.000001297 0.000001561 15 8 0.000023117 -0.000014811 0.000014423 16 16 -0.000065835 0.000006432 -0.000034700 17 8 0.000047872 0.000008700 0.000018335 18 1 -0.000008004 0.000002665 0.000002782 19 1 -0.000002690 0.000002333 -0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065835 RMS 0.000013535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000047997 RMS 0.000006930 Search for a local minimum. Step number 63 out of a maximum of 92 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 59 60 61 62 63 DE= -3.70D-08 DEPred=-4.70D-08 R= 7.88D-01 Trust test= 7.88D-01 RLast= 1.05D-02 DXMaxT set to 1.26D+00 ITU= 0 0 1 1 1 1 1 0 0 0 0 1 -1 1 1 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 -1 1 1 1 1 0 ITU= 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00007 0.00026 0.00074 0.00111 0.00244 Eigenvalues --- 0.00430 0.00577 0.01439 0.01592 0.01844 Eigenvalues --- 0.01924 0.02005 0.02072 0.02188 0.02323 Eigenvalues --- 0.02405 0.02973 0.03363 0.04769 0.07274 Eigenvalues --- 0.14044 0.15348 0.15855 0.16001 0.16004 Eigenvalues --- 0.16028 0.16186 0.17898 0.21940 0.22442 Eigenvalues --- 0.24469 0.24721 0.25803 0.34502 0.34712 Eigenvalues --- 0.34843 0.34989 0.35020 0.35567 0.35645 Eigenvalues --- 0.35873 0.35945 0.36496 0.37412 0.38410 Eigenvalues --- 0.52890 0.54946 0.58744 0.67451 0.73305 Eigenvalues --- 0.92205 Eigenvalue 1 is 6.86D-05 Eigenvector: D35 D36 A27 D33 D34 1 0.77227 -0.57094 0.14746 0.14407 0.14188 A26 D16 D14 D15 D13 1 0.10462 -0.02434 -0.02270 -0.02214 -0.02050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-5.53440971D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98424 0.23848 -0.27385 0.04724 0.00389 Iteration 1 RMS(Cart)= 0.00059936 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54522 R2 2.75542 0.00000 0.00000 -0.00001 -0.00001 2.75541 R3 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R4 2.78441 0.00000 0.00000 0.00001 0.00001 2.78442 R5 2.05918 0.00000 -0.00001 0.00000 -0.00002 2.05916 R6 2.81055 0.00000 0.00004 -0.00004 0.00000 2.81055 R7 2.53842 -0.00001 -0.00001 -0.00001 -0.00002 2.53840 R8 2.78430 0.00000 0.00000 0.00001 0.00000 2.78430 R9 2.53830 -0.00001 0.00002 -0.00003 -0.00001 2.53829 R10 2.54520 0.00000 0.00000 0.00000 0.00000 2.54521 R11 2.05945 0.00000 -0.00001 0.00000 -0.00001 2.05944 R12 2.05649 0.00000 0.00000 0.00001 0.00000 2.05649 R13 2.05235 0.00001 0.00000 0.00001 0.00001 2.05236 R14 2.03704 0.00000 0.00001 -0.00001 0.00000 2.03704 R15 2.03775 0.00000 -0.00002 0.00000 -0.00001 2.03773 R16 2.05286 0.00000 0.00002 0.00001 0.00003 2.05289 R17 2.65269 -0.00003 -0.00003 0.00001 -0.00002 2.65267 R18 2.65810 0.00005 0.00003 0.00003 0.00006 2.65816 R19 4.25517 -0.00001 -0.00104 -0.00055 -0.00158 4.25359 A1 2.10621 0.00000 0.00001 -0.00001 0.00000 2.10621 A2 2.12969 0.00000 0.00000 0.00001 0.00000 2.12969 A3 2.04729 0.00000 -0.00001 0.00000 -0.00001 2.04728 A4 2.13239 0.00000 0.00000 0.00000 0.00000 2.13238 A5 2.12046 0.00000 0.00001 0.00001 0.00002 2.12048 A6 2.03034 0.00000 0.00000 -0.00001 -0.00001 2.03032 A7 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A8 2.09891 0.00001 0.00000 0.00003 0.00003 2.09894 A9 2.13968 -0.00001 0.00000 -0.00003 -0.00003 2.13966 A10 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 A11 2.13961 0.00000 -0.00002 0.00001 -0.00002 2.13959 A12 2.09883 0.00000 0.00002 -0.00001 0.00002 2.09884 A13 2.13252 0.00000 0.00000 0.00001 0.00000 2.13252 A14 2.03016 0.00000 0.00000 -0.00001 -0.00001 2.03015 A15 2.12051 0.00000 0.00001 0.00000 0.00001 2.12052 A16 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A17 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A18 2.12980 0.00000 0.00000 0.00000 0.00000 2.12980 A19 2.15112 0.00000 0.00001 -0.00001 0.00000 2.15112 A20 2.15700 0.00000 0.00001 0.00002 0.00002 2.15703 A21 1.97506 0.00000 -0.00002 0.00000 -0.00002 1.97504 A22 2.15739 -0.00001 0.00001 -0.00005 -0.00004 2.15735 A23 2.15240 0.00001 -0.00001 0.00006 0.00005 2.15244 A24 1.97340 0.00000 0.00001 -0.00001 -0.00001 1.97339 A25 2.42087 0.00000 0.00009 -0.00010 -0.00002 2.42085 A26 2.59366 0.00000 -0.00001 0.00096 0.00095 2.59461 A27 2.88277 -0.00001 0.00033 0.00007 0.00040 2.88317 D1 0.00079 0.00000 -0.00008 0.00000 -0.00008 0.00072 D2 -3.14044 0.00000 -0.00005 0.00002 -0.00003 -3.14048 D3 -3.14150 0.00000 -0.00009 -0.00002 -0.00010 3.14159 D4 0.00045 0.00000 -0.00006 0.00000 -0.00006 0.00039 D5 0.00304 0.00000 -0.00012 -0.00001 -0.00012 0.00292 D6 -3.13934 0.00000 -0.00010 -0.00002 -0.00012 -3.13945 D7 -3.13788 0.00000 -0.00011 0.00001 -0.00010 -3.13798 D8 0.00292 0.00000 -0.00009 0.00000 -0.00009 0.00283 D9 -0.00738 0.00000 0.00041 0.00001 0.00042 -0.00696 D10 3.13416 0.00000 0.00045 0.00004 0.00048 3.13465 D11 3.13387 0.00000 0.00039 -0.00001 0.00038 3.13425 D12 -0.00777 0.00000 0.00043 0.00002 0.00044 -0.00733 D13 0.01003 0.00000 -0.00054 -0.00002 -0.00056 0.00947 D14 -3.12991 0.00000 -0.00057 -0.00001 -0.00058 -3.13049 D15 -3.13151 0.00000 -0.00058 -0.00005 -0.00062 -3.13213 D16 0.01173 0.00000 -0.00061 -0.00004 -0.00064 0.01108 D17 -3.14075 0.00000 0.00002 -0.00004 -0.00002 -3.14077 D18 0.00386 0.00000 -0.00003 -0.00002 -0.00005 0.00381 D19 0.00079 0.00000 0.00006 -0.00001 0.00005 0.00084 D20 -3.13778 0.00000 0.00001 0.00001 0.00002 -3.13776 D21 -0.00682 0.00000 0.00038 0.00002 0.00039 -0.00642 D22 3.13621 0.00000 0.00035 0.00003 0.00038 3.13659 D23 3.13317 0.00000 0.00041 0.00001 0.00042 3.13358 D24 -0.00699 0.00000 0.00038 0.00002 0.00040 -0.00659 D25 3.13835 0.00000 -0.00004 0.00000 -0.00004 3.13831 D26 -0.00042 0.00000 0.00002 -0.00001 0.00002 -0.00040 D27 -0.00155 0.00000 -0.00006 0.00000 -0.00006 -0.00161 D28 -3.14031 0.00000 -0.00001 0.00000 -0.00001 -3.14032 D29 0.00020 0.00000 -0.00004 0.00000 -0.00005 0.00016 D30 -3.14056 0.00000 -0.00007 0.00001 -0.00006 -3.14062 D31 3.14029 0.00000 -0.00001 -0.00001 -0.00003 3.14026 D32 -0.00048 0.00000 -0.00004 0.00000 -0.00004 -0.00052 D33 -1.31404 0.00000 -0.00061 0.00054 -0.00007 -1.31411 D34 1.83011 0.00000 -0.00056 0.00054 -0.00002 1.83009 D35 -1.07214 0.00000 0.00153 0.00161 0.00314 -1.06901 D36 -0.98424 0.00000 0.00068 -0.00282 -0.00214 -0.98639 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001917 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-1.157764D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.330882 -1.001263 0.702968 2 6 0 2.091864 -1.345541 1.103426 3 6 0 0.910367 -0.520451 0.796269 4 6 0 1.138154 0.730153 0.024188 5 6 0 2.523785 1.029605 -0.377346 6 6 0 3.553136 0.220689 -0.060903 7 1 0 -1.211966 -0.334940 1.008288 8 1 0 4.201838 -1.612598 0.931258 9 1 0 1.910705 -2.254996 1.675644 10 6 0 -0.309146 -0.904636 1.208026 11 6 0 0.141965 1.569045 -0.304540 12 1 0 2.674434 1.946654 -0.946561 13 1 0 4.575766 0.444794 -0.358037 14 1 0 0.288774 2.481004 -0.860920 15 8 0 -5.259934 1.156428 -1.174455 16 16 0 -4.250515 0.422034 -0.532425 17 8 0 -3.015702 0.652627 0.100582 18 1 0 -0.896089 1.398129 -0.033665 19 1 0 -0.492115 -1.805466 1.771062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346870 0.000000 3 C 2.469570 1.473450 0.000000 4 C 2.875169 2.526425 1.487281 0.000000 5 C 2.437807 2.832059 2.526492 1.473389 0.000000 6 C 1.458102 2.438043 2.875458 2.469602 1.346865 7 H 4.601595 3.456250 2.140950 2.761511 4.211627 8 H 1.088307 2.133765 3.470560 3.961997 3.392571 9 H 2.129518 1.089661 2.186921 3.497893 3.921637 10 C 3.676169 2.443396 1.343262 2.483683 3.778913 11 C 4.217907 3.778794 2.483589 1.343203 2.443228 12 H 3.441233 3.921783 3.497999 2.186867 1.089808 13 H 2.183243 3.392778 3.962230 3.470548 2.133777 14 H 4.881224 4.663929 3.484449 2.137836 2.708446 15 O 9.054417 8.093055 6.690911 6.523342 7.825455 16 S 7.812141 6.784254 5.411877 5.426095 6.803259 17 O 6.586147 5.575446 4.156213 4.155281 5.572830 18 H 4.915993 4.212904 2.762792 2.141887 3.456799 19 H 4.050046 2.708176 2.137391 3.484065 4.663575 6 7 8 9 10 6 C 0.000000 7 H 4.915088 0.000000 8 H 2.183149 5.563059 0.000000 9 H 3.441248 3.725997 2.493206 0.000000 10 C 4.218265 1.086063 4.574580 2.640052 0.000000 11 C 3.676072 2.679890 5.304019 4.655412 2.934358 12 H 2.129663 4.912354 4.304352 5.011298 4.655518 13 H 1.088248 5.997723 2.456617 4.304332 5.304326 14 H 4.050322 3.698068 5.939827 5.611997 4.012556 15 O 8.932291 4.834728 10.081005 8.436761 5.868093 16 S 7.820476 3.489926 8.816142 7.071258 4.508172 17 O 6.585004 2.247817 7.610134 5.933344 3.313147 18 H 4.602467 2.046699 5.998701 4.913771 2.681236 19 H 4.881132 1.806227 4.772386 2.446369 1.077953 11 12 13 14 15 11 C 0.000000 12 H 2.639730 0.000000 13 H 4.574428 2.493393 0.000000 14 H 1.078323 2.446270 4.772561 0.000000 15 O 5.487033 7.976879 9.895149 5.713228 0.000000 16 S 4.545487 7.102879 8.828033 4.995239 1.403732 17 O 3.312825 5.928630 7.608147 3.897051 2.629851 18 H 1.086343 3.725975 5.563745 1.805788 4.516965 19 H 4.012170 5.611677 5.939710 5.090279 6.338848 16 17 18 19 16 S 0.000000 17 O 1.406640 0.000000 18 H 3.528980 2.250901 0.000000 19 H 4.938966 3.898874 3.699088 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 4.000988 -0.644038 -0.302996 2 6 0 2.887391 -1.374056 -0.100423 3 6 0 1.575315 -0.751315 0.147982 4 6 0 1.524029 0.734805 0.176655 5 6 0 2.787283 1.455915 -0.058002 6 6 0 3.949238 0.813007 -0.282888 7 1 0 -0.501854 -1.109577 0.523060 8 1 0 4.968877 -1.106659 -0.486254 9 1 0 2.910979 -2.463404 -0.111584 10 6 0 0.487751 -1.516641 0.337277 11 6 0 0.388898 1.415242 0.406170 12 1 0 2.733171 2.544210 -0.038791 13 1 0 4.881027 1.348188 -0.455035 14 1 0 0.333498 2.491794 0.433498 15 8 0 -4.978240 0.520409 -0.301383 16 16 0 -3.800042 -0.237489 -0.212467 17 8 0 -2.530349 -0.150780 0.386696 18 1 0 -0.568786 0.935053 0.586174 19 1 0 0.507127 -2.594328 0.323243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8696763 0.3021185 0.2771944 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 307.4703401416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000002 -0.000008 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) = -0.155971039743E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9995 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 -0.000003783 0.000000351 0.000001093 2 6 0.000005637 0.000000422 -0.000000184 3 6 0.000007102 -0.000007128 0.000002838 4 6 -0.000001852 0.000004485 -0.000002036 5 6 0.000007803 0.000000160 -0.000001091 6 6 -0.000005865 0.000001098 -0.000000275 7 1 -0.000003395 0.000002993 -0.000000428 8 1 0.000000727 -0.000000945 -0.000000597 9 1 -0.000001882 0.000001060 -0.000000870 10 6 -0.000001722 -0.000005983 0.000004155 11 6 -0.000004742 -0.000000716 0.000002711 12 1 -0.000001336 -0.000001616 -0.000000546 13 1 0.000001976 0.000001053 0.000000640 14 1 0.000001605 0.000002707 -0.000002810 15 8 0.000015267 -0.000008389 0.000009400 16 16 -0.000028353 0.000004064 -0.000015383 17 8 0.000013117 0.000004291 0.000005627 18 1 0.000000597 0.000000274 -0.000000263 19 1 -0.000000899 0.000001820 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028353 RMS 0.000006076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000019666 RMS 0.000003303 Search for a local minimum. Step number 64 out of a maximum of 92 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 59 60 61 62 63 64 DE= -1.37D-08 DEPred=-1.16D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.58D-03 DXMaxT set to 1.26D+00 ITU= 0 0 0 1 1 1 1 1 0 0 0 0 1 -1 1 1 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 -1 1 1 1 1 ITU= 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00006 0.00026 0.00076 0.00111 0.00248 Eigenvalues --- 0.00460 0.00591 0.01426 0.01617 0.01845 Eigenvalues --- 0.01952 0.02008 0.02093 0.02196 0.02329 Eigenvalues --- 0.02398 0.02970 0.03377 0.04806 0.07339 Eigenvalues --- 0.13816 0.15155 0.15837 0.15995 0.16003 Eigenvalues --- 0.16027 0.16181 0.17890 0.21948 0.22440 Eigenvalues --- 0.24237 0.24600 0.25928 0.34364 0.34714 Eigenvalues --- 0.34849 0.34966 0.35025 0.35543 0.35603 Eigenvalues --- 0.35889 0.36195 0.36667 0.38036 0.38405 Eigenvalues --- 0.52891 0.55044 0.60155 0.66740 0.70921 Eigenvalues --- 0.93518 Eigenvalue 1 is 6.06D-05 Eigenvector: D35 D36 A27 D33 D34 1 0.78794 -0.55866 0.13939 0.12852 0.12643 A26 D16 D14 D15 D13 1 0.11134 -0.01972 -0.01870 -0.01778 -0.01676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-1.25663535D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16425 -0.14521 -0.02724 0.00121 0.00699 Iteration 1 RMS(Cart)= 0.00072019 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54522 0.00000 0.00000 -0.00001 -0.00001 2.54521 R2 2.75541 0.00000 0.00000 0.00000 0.00000 2.75541 R3 2.05660 0.00000 0.00000 0.00000 0.00000 2.05661 R4 2.78442 0.00000 0.00000 0.00000 0.00000 2.78441 R5 2.05916 0.00000 0.00000 0.00000 -0.00001 2.05915 R6 2.81055 0.00001 0.00000 0.00003 0.00003 2.81058 R7 2.53840 0.00001 -0.00001 0.00001 0.00001 2.53840 R8 2.78430 0.00000 0.00000 0.00001 0.00001 2.78431 R9 2.53829 0.00000 0.00000 0.00001 0.00001 2.53829 R10 2.54521 0.00000 0.00000 -0.00001 -0.00001 2.54520 R11 2.05944 0.00000 0.00000 0.00000 -0.00001 2.05943 R12 2.05649 0.00000 0.00000 0.00000 0.00001 2.05650 R13 2.05236 0.00000 0.00000 0.00001 0.00002 2.05238 R14 2.03704 0.00000 0.00000 -0.00001 -0.00001 2.03703 R15 2.03773 0.00000 0.00000 0.00001 0.00001 2.03774 R16 2.05289 0.00000 0.00001 0.00000 0.00000 2.05289 R17 2.65267 -0.00002 -0.00001 -0.00001 -0.00002 2.65265 R18 2.65816 0.00001 0.00002 0.00001 0.00003 2.65819 R19 4.25359 0.00000 -0.00018 0.00006 -0.00012 4.25347 A1 2.10621 0.00000 0.00000 0.00000 0.00001 2.10622 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04728 0.00000 0.00000 0.00000 -0.00001 2.04728 A4 2.13238 0.00000 0.00000 0.00000 0.00000 2.13238 A5 2.12048 0.00000 0.00001 0.00002 0.00002 2.12050 A6 2.03032 0.00000 0.00000 -0.00001 -0.00002 2.03030 A7 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A8 2.09894 0.00000 0.00001 0.00001 0.00002 2.09896 A9 2.13966 0.00000 -0.00001 -0.00001 -0.00002 2.13964 A10 2.04475 0.00000 0.00000 0.00000 0.00000 2.04474 A11 2.13959 0.00000 0.00000 0.00000 0.00000 2.13959 A12 2.09884 0.00000 0.00000 0.00000 0.00001 2.09885 A13 2.13252 0.00000 0.00000 0.00000 0.00000 2.13251 A14 2.03015 0.00000 0.00000 -0.00001 -0.00001 2.03014 A15 2.12052 0.00000 0.00000 0.00001 0.00001 2.12054 A16 2.10588 0.00000 0.00000 0.00001 0.00001 2.10589 A17 2.04750 0.00000 0.00000 0.00000 -0.00001 2.04750 A18 2.12980 0.00000 0.00000 0.00000 0.00000 2.12980 A19 2.15112 0.00000 0.00000 -0.00001 -0.00001 2.15111 A20 2.15703 0.00000 0.00001 0.00001 0.00002 2.15704 A21 1.97504 0.00000 -0.00001 0.00000 -0.00001 1.97503 A22 2.15735 0.00000 -0.00001 -0.00001 -0.00002 2.15733 A23 2.15244 0.00000 0.00001 -0.00001 0.00000 2.15244 A24 1.97339 0.00000 0.00000 0.00002 0.00001 1.97340 A25 2.42085 -0.00001 0.00000 -0.00004 -0.00005 2.42080 A26 2.59461 0.00000 0.00007 0.00054 0.00061 2.59522 A27 2.88317 0.00000 -0.00004 0.00050 0.00046 2.88363 D1 0.00072 0.00000 -0.00002 -0.00001 -0.00002 0.00069 D2 -3.14048 0.00000 -0.00001 -0.00002 -0.00003 -3.14051 D3 3.14159 0.00000 -0.00002 0.00002 0.00000 3.14158 D4 0.00039 0.00000 -0.00001 0.00000 -0.00001 0.00038 D5 0.00292 0.00000 -0.00002 0.00000 -0.00002 0.00290 D6 -3.13945 0.00000 -0.00002 0.00001 -0.00001 -3.13947 D7 -3.13798 0.00000 -0.00002 -0.00003 -0.00004 -3.13803 D8 0.00283 0.00000 -0.00002 -0.00002 -0.00003 0.00280 D9 -0.00696 0.00000 0.00008 -0.00002 0.00006 -0.00690 D10 3.13465 0.00000 0.00009 -0.00004 0.00005 3.13470 D11 3.13425 0.00000 0.00007 0.00000 0.00007 3.13432 D12 -0.00733 0.00000 0.00008 -0.00002 0.00006 -0.00726 D13 0.00947 0.00000 -0.00010 0.00004 -0.00006 0.00942 D14 -3.13049 0.00000 -0.00010 0.00003 -0.00007 -3.13056 D15 -3.13213 0.00000 -0.00011 0.00006 -0.00005 -3.13218 D16 0.01108 0.00000 -0.00011 0.00005 -0.00006 0.01103 D17 -3.14077 0.00000 0.00000 0.00000 -0.00001 -3.14078 D18 0.00381 0.00000 -0.00001 -0.00002 -0.00004 0.00378 D19 0.00084 0.00000 0.00001 -0.00002 -0.00001 0.00083 D20 -3.13776 0.00000 0.00000 -0.00005 -0.00004 -3.13781 D21 -0.00642 0.00000 0.00006 -0.00005 0.00001 -0.00641 D22 3.13659 0.00000 0.00006 -0.00006 0.00000 3.13659 D23 3.13358 0.00000 0.00007 -0.00004 0.00002 3.13361 D24 -0.00659 0.00000 0.00006 -0.00005 0.00001 -0.00658 D25 3.13831 0.00000 -0.00001 0.00004 0.00003 3.13834 D26 -0.00040 0.00000 0.00001 0.00001 0.00002 -0.00039 D27 -0.00161 0.00000 -0.00001 0.00003 0.00002 -0.00159 D28 -3.14032 0.00000 0.00001 0.00000 0.00001 -3.14032 D29 0.00016 0.00000 0.00000 0.00003 0.00003 0.00018 D30 -3.14062 0.00000 -0.00001 0.00002 0.00002 -3.14060 D31 3.14026 0.00000 0.00000 0.00004 0.00004 3.14030 D32 -0.00052 0.00000 0.00000 0.00003 0.00003 -0.00049 D33 -1.31411 0.00000 -0.00004 0.00013 0.00009 -1.31402 D34 1.83009 0.00000 -0.00003 0.00010 0.00008 1.83017 D35 -1.06901 0.00000 -0.00072 0.00217 0.00145 -1.06756 D36 -0.98639 0.00000 -0.00002 -0.00174 -0.00176 -0.98815 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002872 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-1.949616D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.331076 -1.001036 0.703407 2 6 0 2.092017 -1.345504 1.103559 3 6 0 0.910465 -0.520616 0.796072 4 6 0 1.138239 0.729971 0.023930 5 6 0 2.523930 1.029628 -0.377258 6 6 0 3.553328 0.220911 -0.060472 7 1 0 -1.211947 -0.335362 1.007575 8 1 0 4.202077 -1.612221 0.931941 9 1 0 1.910838 -2.254966 1.675751 10 6 0 -0.309096 -0.904934 1.207573 11 6 0 0.141983 1.568650 -0.305152 12 1 0 2.674563 1.946651 -0.946513 13 1 0 4.576005 0.445173 -0.357336 14 1 0 0.288790 2.480571 -0.861602 15 8 0 -5.260793 1.157627 -1.172935 16 16 0 -4.251323 0.422551 -0.531787 17 8 0 -3.015738 0.652357 0.100035 18 1 0 -0.896114 1.397576 -0.034536 19 1 0 -0.492096 -1.805754 1.770608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346866 0.000000 3 C 2.469564 1.473449 0.000000 4 C 2.875171 2.526438 1.487297 0.000000 5 C 2.437810 2.832070 2.526505 1.473393 0.000000 6 C 1.458102 2.438043 2.875457 2.469599 1.346861 7 H 4.601597 3.456266 2.140955 2.761497 4.211619 8 H 1.088310 2.133763 3.470557 3.962001 3.392572 9 H 2.129524 1.089657 2.186904 3.497896 3.921643 10 C 3.676176 2.443412 1.343266 2.483687 3.778922 11 C 4.217913 3.778808 2.483605 1.343206 2.443238 12 H 3.441235 3.921790 3.498007 2.186861 1.089804 13 H 2.183242 3.392778 3.962232 3.470550 2.133776 14 H 4.881224 4.663940 3.484464 2.137833 2.708445 15 O 9.055424 8.093942 6.691631 6.524031 7.826327 16 S 7.813136 6.785156 5.412655 5.426851 6.804152 17 O 6.586336 5.575631 4.156370 4.155399 5.572976 18 H 4.915997 4.212917 2.762806 2.141892 3.456811 19 H 4.050079 2.708214 2.137400 3.484075 4.663596 6 7 8 9 10 6 C 0.000000 7 H 4.915079 0.000000 8 H 2.183148 5.563070 0.000000 9 H 3.441252 3.726007 2.493221 0.000000 10 C 4.218267 1.086072 4.574594 2.640054 0.000000 11 C 3.676076 2.679858 5.304027 4.655413 2.934353 12 H 2.129665 4.912331 4.304353 5.011300 4.655517 13 H 1.088252 5.997717 2.456609 4.304337 5.304332 14 H 4.050318 3.698041 5.939828 5.611997 4.012555 15 O 8.933293 4.834956 10.082087 8.437601 5.868585 16 S 7.821469 3.490255 8.817187 7.072097 4.508741 17 O 6.585175 2.247861 7.610338 5.933512 3.313262 18 H 4.602471 2.046660 5.998708 4.913769 2.681226 19 H 4.881156 1.806227 4.772429 2.446402 1.077949 11 12 13 14 15 11 C 0.000000 12 H 2.639733 0.000000 13 H 4.574437 2.493401 0.000000 14 H 1.078327 2.446261 4.772562 0.000000 15 O 5.487438 7.977700 9.896231 5.713578 0.000000 16 S 4.545993 7.103716 8.829081 4.995683 1.403723 17 O 3.312850 5.928742 7.608330 3.897052 2.629833 18 H 1.086345 3.725979 5.563754 1.805800 4.517074 19 H 4.012161 5.611686 5.939737 5.090274 6.339286 16 17 18 19 16 S 0.000000 17 O 1.406656 0.000000 18 H 3.529216 2.250837 0.000000 19 H 4.939449 3.898960 3.699066 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 4.001389 -0.644056 -0.302284 2 6 0 2.887712 -1.374067 -0.100151 3 6 0 1.575538 -0.751316 0.147706 4 6 0 1.524230 0.734822 0.176246 5 6 0 2.787589 1.455917 -0.057915 6 6 0 3.949634 0.812989 -0.282258 7 1 0 -0.501785 -1.109512 0.522017 8 1 0 4.969355 -1.106683 -0.485136 9 1 0 2.911280 -2.463412 -0.111285 10 6 0 0.487888 -1.516616 0.336638 11 6 0 0.388989 1.415268 0.405203 12 1 0 2.733458 2.544209 -0.038806 13 1 0 4.881505 1.348157 -0.454024 14 1 0 0.333579 2.491827 0.432397 15 8 0 -4.978850 0.520426 -0.300172 16 16 0 -3.800645 -0.237554 -0.212211 17 8 0 -2.530318 -0.150695 0.385623 18 1 0 -0.568772 0.935087 0.584829 19 1 0 0.507233 -2.594301 0.322662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8706612 0.3020591 0.2771348 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 307.4654718702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000003 -0.000001 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) = -0.155971063444E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9995 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 0.000000620 -0.000000576 0.000000184 2 6 -0.000000539 0.000001641 -0.000000404 3 6 0.000001851 0.000002046 -0.000002050 4 6 -0.000004499 -0.000001500 0.000001926 5 6 0.000000179 -0.000000510 0.000000037 6 6 -0.000001029 0.000000129 -0.000000253 7 1 -0.000000126 0.000001140 -0.000000101 8 1 -0.000000096 -0.000000276 -0.000000426 9 1 -0.000000253 -0.000000691 0.000000761 10 6 0.000000255 -0.000002550 0.000000476 11 6 0.000000959 -0.000002663 0.000002686 12 1 -0.000000031 0.000000109 -0.000000861 13 1 0.000000587 0.000000711 0.000000737 14 1 0.000000289 0.000001439 -0.000001249 15 8 0.000005789 -0.000002816 0.000003486 16 16 -0.000006259 0.000001702 -0.000003409 17 8 0.000000683 0.000001006 0.000000095 18 1 0.000001428 0.000000348 -0.000000911 19 1 0.000000189 0.000001310 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007230 RMS 0.000001127 Search for a local minimum. Step number 65 out of a maximum of 92 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 59 60 61 62 63 64 65 DE= -2.37D-09 DEPred=-1.95D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.42D-03 DXMaxT set to 1.26D+00 ITU= 0 0 0 0 1 1 1 1 1 0 0 0 0 1 -1 1 1 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 -1 1 1 1 ITU= 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 1 ITU= 1 1 1 0 0 Eigenvalues --- 0.00005 0.00026 0.00071 0.00108 0.00246 Eigenvalues --- 0.00465 0.00641 0.01422 0.01588 0.01857 Eigenvalues --- 0.01922 0.02019 0.02063 0.02183 0.02333 Eigenvalues --- 0.02381 0.02982 0.03397 0.04794 0.06883 Eigenvalues --- 0.13966 0.15225 0.15920 0.15966 0.16002 Eigenvalues --- 0.16030 0.16186 0.18077 0.21926 0.22478 Eigenvalues --- 0.24064 0.24681 0.26342 0.34430 0.34734 Eigenvalues --- 0.34844 0.34913 0.35033 0.35361 0.35659 Eigenvalues --- 0.35922 0.35996 0.36708 0.38305 0.39509 Eigenvalues --- 0.52892 0.55054 0.61102 0.66899 0.70869 Eigenvalues --- 0.92518 Eigenvalue 1 is 5.41D-05 Eigenvector: D35 D36 A27 D33 A26 1 0.75365 -0.59646 0.15061 0.13073 0.12989 D34 D16 D14 D15 D13 1 0.12895 -0.02078 -0.01927 -0.01921 -0.01770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-1.61997431D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.28476 -0.26377 -0.02753 -0.00527 0.01181 Iteration 1 RMS(Cart)= 0.00074458 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54521 R2 2.75541 0.00000 0.00000 0.00000 0.00000 2.75541 R3 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 R4 2.78441 0.00000 0.00000 0.00000 0.00000 2.78441 R5 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R6 2.81058 0.00000 0.00001 -0.00001 0.00000 2.81058 R7 2.53840 0.00000 0.00000 0.00000 0.00000 2.53840 R8 2.78431 0.00000 0.00000 0.00000 0.00000 2.78431 R9 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R10 2.54520 0.00000 0.00000 0.00000 0.00000 2.54520 R11 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R12 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R13 2.05238 0.00000 0.00001 0.00000 0.00001 2.05238 R14 2.03703 0.00000 0.00000 0.00000 -0.00001 2.03702 R15 2.03774 0.00000 0.00000 0.00000 0.00001 2.03775 R16 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R17 2.65265 -0.00001 -0.00001 0.00000 -0.00001 2.65264 R18 2.65819 0.00000 0.00001 0.00000 0.00001 2.65820 R19 4.25347 0.00000 -0.00005 -0.00003 -0.00008 4.25339 A1 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A4 2.13238 0.00000 0.00000 0.00000 0.00000 2.13238 A5 2.12050 0.00000 0.00001 0.00000 0.00001 2.12051 A6 2.03030 0.00000 -0.00001 0.00000 -0.00001 2.03030 A7 2.04459 0.00000 0.00000 0.00000 0.00000 2.04460 A8 2.09896 0.00000 0.00001 0.00000 0.00001 2.09896 A9 2.13964 0.00000 -0.00001 0.00000 -0.00001 2.13963 A10 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 A11 2.13959 0.00000 0.00000 0.00001 0.00001 2.13960 A12 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A13 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A14 2.03014 0.00000 0.00000 0.00000 0.00000 2.03013 A15 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A16 2.10589 0.00000 0.00000 0.00000 0.00000 2.10589 A17 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A18 2.12980 0.00000 0.00000 0.00000 0.00000 2.12980 A19 2.15111 0.00000 0.00000 -0.00001 -0.00001 2.15110 A20 2.15704 0.00000 0.00001 0.00000 0.00001 2.15705 A21 1.97503 0.00000 0.00000 0.00001 0.00000 1.97504 A22 2.15733 0.00000 -0.00001 0.00000 -0.00001 2.15733 A23 2.15244 0.00000 0.00000 0.00000 0.00000 2.15245 A24 1.97340 0.00000 0.00000 0.00000 0.00000 1.97341 A25 2.42080 0.00000 -0.00002 -0.00001 -0.00003 2.42077 A26 2.59522 0.00000 0.00015 0.00038 0.00053 2.59575 A27 2.88363 0.00000 0.00010 0.00042 0.00052 2.88416 D1 0.00069 0.00000 -0.00001 0.00001 0.00000 0.00069 D2 -3.14051 0.00000 -0.00001 0.00001 0.00000 -3.14051 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D4 0.00038 0.00000 0.00000 0.00001 0.00001 0.00039 D5 0.00290 0.00000 -0.00001 0.00000 -0.00001 0.00289 D6 -3.13947 0.00000 -0.00001 -0.00001 -0.00002 -3.13948 D7 -3.13803 0.00000 -0.00001 0.00000 -0.00002 -3.13804 D8 0.00280 0.00000 -0.00001 -0.00001 -0.00002 0.00277 D9 -0.00690 0.00000 0.00002 -0.00002 0.00000 -0.00690 D10 3.13470 0.00000 0.00002 -0.00002 0.00000 3.13470 D11 3.13432 0.00000 0.00002 -0.00002 0.00000 3.13432 D12 -0.00726 0.00000 0.00002 -0.00002 0.00000 -0.00726 D13 0.00942 0.00000 -0.00001 0.00003 0.00002 0.00944 D14 -3.13056 0.00000 -0.00002 0.00004 0.00002 -3.13054 D15 -3.13218 0.00000 -0.00001 0.00002 0.00001 -3.13217 D16 0.01103 0.00000 -0.00001 0.00003 0.00002 0.01104 D17 -3.14078 0.00000 -0.00001 -0.00002 -0.00002 -3.14080 D18 0.00378 0.00000 -0.00001 0.00000 -0.00001 0.00376 D19 0.00083 0.00000 -0.00001 -0.00001 -0.00002 0.00081 D20 -3.13781 0.00000 -0.00001 0.00000 -0.00001 -3.13782 D21 -0.00641 0.00000 0.00000 -0.00003 -0.00003 -0.00644 D22 3.13659 0.00000 0.00000 -0.00002 -0.00002 3.13657 D23 3.13361 0.00000 0.00000 -0.00004 -0.00003 3.13357 D24 -0.00658 0.00000 0.00000 -0.00003 -0.00003 -0.00661 D25 3.13834 0.00000 0.00001 0.00000 0.00001 3.13835 D26 -0.00039 0.00000 0.00001 0.00000 0.00000 -0.00039 D27 -0.00159 0.00000 0.00001 0.00001 0.00002 -0.00158 D28 -3.14032 0.00000 0.00000 0.00000 0.00001 -3.14031 D29 0.00018 0.00000 0.00001 0.00001 0.00003 0.00021 D30 -3.14060 0.00000 0.00001 0.00002 0.00003 -3.14057 D31 3.14030 0.00000 0.00001 0.00001 0.00002 3.14032 D32 -0.00049 0.00000 0.00001 0.00002 0.00003 -0.00046 D33 -1.31402 0.00000 0.00001 0.00029 0.00030 -1.31372 D34 1.83017 0.00000 0.00001 0.00029 0.00030 1.83046 D35 -1.06756 0.00000 0.00004 0.00133 0.00136 -1.06619 D36 -0.98815 0.00000 -0.00035 -0.00147 -0.00182 -0.98997 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002940 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-7.365989D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.331267 -1.000793 0.703886 2 6 0 2.092154 -1.345443 1.103715 3 6 0 0.910548 -0.520788 0.795820 4 6 0 1.138318 0.729774 0.023640 5 6 0 2.524070 1.029630 -0.377194 6 6 0 3.553520 0.221127 -0.060035 7 1 0 -1.211948 -0.335853 1.006706 8 1 0 4.202310 -1.611808 0.932716 9 1 0 1.910965 -2.254886 1.675935 10 6 0 -0.309065 -0.905275 1.207004 11 6 0 0.142017 1.568265 -0.305777 12 1 0 2.674699 1.946621 -0.946502 13 1 0 4.576247 0.445552 -0.356613 14 1 0 0.288834 2.480162 -0.862271 15 8 0 -5.261629 1.158785 -1.171380 16 16 0 -4.252109 0.423085 -0.531035 17 8 0 -3.015786 0.652147 0.099622 18 1 0 -0.896124 1.397049 -0.035428 19 1 0 -0.492084 -1.806078 1.770053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346866 0.000000 3 C 2.469563 1.473447 0.000000 4 C 2.875174 2.526438 1.487295 0.000000 5 C 2.437810 2.832069 2.526502 1.473395 0.000000 6 C 1.458102 2.438042 2.875453 2.469600 1.346861 7 H 4.601592 3.456266 2.140949 2.761472 4.211598 8 H 1.088310 2.133765 3.470557 3.962004 3.392573 9 H 2.129527 1.089657 2.186900 3.497893 3.921643 10 C 3.676176 2.443414 1.343264 2.483677 3.778915 11 C 4.217913 3.778808 2.483606 1.343204 2.443236 12 H 3.441237 3.921789 3.498003 2.186861 1.089804 13 H 2.183242 3.392777 3.962230 3.470552 2.133776 14 H 4.881218 4.663937 3.484464 2.137830 2.708435 15 O 9.056393 8.094771 6.692279 6.524679 7.827165 16 S 7.814093 6.785998 5.413360 5.427561 6.805010 17 O 6.586534 5.575806 4.156508 4.155523 5.573136 18 H 4.916001 4.212922 2.762813 2.141891 3.456809 19 H 4.050088 2.708224 2.137399 3.484065 4.663593 6 7 8 9 10 6 C 0.000000 7 H 4.915064 0.000000 8 H 2.183148 5.563069 0.000000 9 H 3.441253 3.726009 2.493228 0.000000 10 C 4.218262 1.086075 4.574596 2.640053 0.000000 11 C 3.676074 2.679832 5.304028 4.655410 2.934345 12 H 2.129666 4.912304 4.304355 5.011300 4.655507 13 H 1.088253 5.997702 2.456609 4.304340 5.304329 14 H 4.050308 3.698021 5.939822 5.611993 4.012551 15 O 8.934267 4.835071 10.083132 8.438391 5.868981 16 S 7.822434 3.490445 8.818195 7.072886 4.509203 17 O 6.585366 2.247838 7.610548 5.933673 3.313336 18 H 4.602470 2.046640 5.998713 4.913770 2.681226 19 H 4.881157 1.806229 4.772443 2.446412 1.077945 11 12 13 14 15 11 C 0.000000 12 H 2.639727 0.000000 13 H 4.574435 2.493403 0.000000 14 H 1.078330 2.446245 4.772550 0.000000 15 O 5.487835 7.978506 9.897289 5.713950 0.000000 16 S 4.546485 7.104537 8.830107 4.996143 1.403719 17 O 3.312905 5.928883 7.608534 3.897100 2.629817 18 H 1.086343 3.725971 5.563753 1.805804 4.517166 19 H 4.012149 5.611678 5.939741 5.090266 6.339636 16 17 18 19 16 S 0.000000 17 O 1.406660 0.000000 18 H 3.529429 2.250796 0.000000 19 H 4.939834 3.899010 3.699058 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 4.001783 -0.644103 -0.301506 2 6 0 2.888004 -1.374083 -0.099831 3 6 0 1.575727 -0.751297 0.147380 4 6 0 1.524421 0.734841 0.175795 5 6 0 2.787895 1.455904 -0.057856 6 6 0 3.950036 0.812945 -0.281608 7 1 0 -0.501768 -1.109411 0.520785 8 1 0 4.969827 -1.106755 -0.483887 9 1 0 2.911556 -2.463430 -0.110873 10 6 0 0.487976 -1.516561 0.335871 11 6 0 0.389093 1.415322 0.404207 12 1 0 2.733764 2.544197 -0.038868 13 1 0 4.881997 1.348089 -0.452968 14 1 0 0.333696 2.491887 0.431292 15 8 0 -4.979424 0.520439 -0.299028 16 16 0 -3.801216 -0.237625 -0.211912 17 8 0 -2.530297 -0.150603 0.384650 18 1 0 -0.568754 0.935173 0.583450 19 1 0 0.507296 -2.594243 0.321972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8716855 0.3020030 0.2770779 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 307.4612317623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000002 0.000001 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) = -0.155971072267E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9995 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 0.000000928 -0.000000507 0.000000197 2 6 -0.000000883 0.000000667 -0.000000111 3 6 0.000002058 0.000002554 -0.000001836 4 6 -0.000000681 -0.000001659 0.000001077 5 6 -0.000000759 -0.000000274 0.000000358 6 6 0.000000351 0.000000243 -0.000000135 7 1 0.000000320 -0.000000165 -0.000000200 8 1 -0.000000413 0.000000051 -0.000000309 9 1 0.000000345 -0.000000665 0.000000411 10 6 -0.000002337 -0.000001067 0.000000949 11 6 0.000000882 0.000000147 0.000000694 12 1 0.000000308 0.000000188 -0.000000585 13 1 -0.000000249 0.000000150 0.000000259 14 1 -0.000000446 0.000000276 -0.000000308 15 8 0.000001073 -0.000000565 0.000000606 16 16 0.000001135 0.000000823 0.000000604 17 8 -0.000002066 -0.000000385 -0.000000927 18 1 0.000000404 0.000000191 -0.000000695 19 1 0.000000030 -0.000000001 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002554 RMS 0.000000868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002526 RMS 0.000000521 Search for a local minimum. Step number 66 out of a maximum of 92 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 59 60 61 62 63 64 65 66 DE= -8.82D-10 DEPred=-7.37D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.43D-03 DXMaxT set to 1.26D+00 ITU= 0 0 0 0 0 1 1 1 1 1 0 0 0 0 1 -1 1 1 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 -1 1 1 ITU= 1 1 0 1 -1 1 1 0 0 -1 1 1 -1 -1 -1 0 1 1 1 1 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00004 0.00025 0.00066 0.00111 0.00238 Eigenvalues --- 0.00465 0.00602 0.01429 0.01539 0.01858 Eigenvalues --- 0.01904 0.02035 0.02055 0.02185 0.02332 Eigenvalues --- 0.02387 0.02988 0.03407 0.04867 0.07203 Eigenvalues --- 0.14140 0.15453 0.15882 0.16002 0.16018 Eigenvalues --- 0.16046 0.16144 0.18212 0.21926 0.22471 Eigenvalues --- 0.24432 0.24727 0.25847 0.34596 0.34706 Eigenvalues --- 0.34851 0.34993 0.35036 0.35536 0.35660 Eigenvalues --- 0.35905 0.36068 0.36633 0.38261 0.39287 Eigenvalues --- 0.52890 0.55364 0.63360 0.66932 0.70301 Eigenvalues --- 0.90625 Eigenvalue 1 is 4.25D-05 Eigenvector: D35 D36 A27 A26 D33 1 0.71107 -0.63590 0.16884 0.14749 0.13990 D34 D16 D14 D15 D13 1 0.13695 -0.01378 -0.01334 -0.01240 -0.01197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-3.66832498D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.55952 -0.58704 -0.02762 0.05020 0.00494 Iteration 1 RMS(Cart)= 0.00064571 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54521 R2 2.75541 0.00000 0.00000 0.00000 0.00000 2.75541 R3 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 R4 2.78441 0.00000 0.00000 0.00000 0.00000 2.78441 R5 2.05915 0.00000 0.00000 0.00000 0.00000 2.05916 R6 2.81058 0.00000 0.00000 0.00000 0.00000 2.81058 R7 2.53840 0.00000 0.00000 0.00001 0.00001 2.53841 R8 2.78431 0.00000 0.00000 0.00000 0.00000 2.78431 R9 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R10 2.54520 0.00000 0.00000 0.00000 0.00000 2.54520 R11 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R12 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R13 2.05238 0.00000 0.00000 0.00000 0.00000 2.05239 R14 2.03702 0.00000 0.00000 0.00000 0.00000 2.03702 R15 2.03775 0.00000 0.00000 0.00000 0.00000 2.03775 R16 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R17 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R18 2.65820 0.00000 0.00000 -0.00001 0.00000 2.65820 R19 4.25339 0.00000 0.00003 -0.00004 -0.00002 4.25337 A1 2.10622 0.00000 0.00000 0.00000 0.00000 2.10621 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A4 2.13238 0.00000 0.00000 0.00000 0.00000 2.13238 A5 2.12051 0.00000 0.00000 0.00000 0.00000 2.12050 A6 2.03030 0.00000 0.00000 0.00000 0.00000 2.03030 A7 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 A8 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A9 2.13963 0.00000 0.00000 0.00000 0.00000 2.13963 A10 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 A11 2.13960 0.00000 0.00000 0.00000 0.00001 2.13960 A12 2.09885 0.00000 0.00000 0.00000 0.00000 2.09884 A13 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A14 2.03013 0.00000 0.00000 0.00000 0.00000 2.03013 A15 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A16 2.10589 0.00000 0.00000 0.00000 0.00000 2.10589 A17 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A18 2.12980 0.00000 0.00000 0.00000 0.00000 2.12980 A19 2.15110 0.00000 -0.00001 0.00000 -0.00001 2.15109 A20 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A21 1.97504 0.00000 0.00000 0.00000 0.00001 1.97504 A22 2.15733 0.00000 0.00000 0.00000 0.00000 2.15733 A23 2.15245 0.00000 0.00000 0.00000 0.00000 2.15245 A24 1.97341 0.00000 0.00000 0.00000 0.00000 1.97341 A25 2.42077 0.00000 -0.00002 0.00002 0.00000 2.42077 A26 2.59575 0.00000 0.00022 0.00022 0.00045 2.59620 A27 2.88416 0.00000 0.00026 0.00025 0.00051 2.88467 D1 0.00069 0.00000 0.00001 0.00000 0.00000 0.00070 D2 -3.14051 0.00000 0.00000 -0.00001 0.00000 -3.14051 D3 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D4 0.00039 0.00000 0.00001 0.00000 0.00001 0.00039 D5 0.00289 0.00000 0.00000 0.00000 0.00000 0.00288 D6 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13949 D7 -3.13804 0.00000 0.00000 -0.00001 -0.00001 -3.13806 D8 0.00277 0.00000 -0.00001 0.00000 -0.00001 0.00276 D9 -0.00690 0.00000 -0.00003 0.00001 -0.00002 -0.00692 D10 3.13470 0.00000 -0.00003 0.00000 -0.00002 3.13468 D11 3.13432 0.00000 -0.00002 0.00001 -0.00001 3.13431 D12 -0.00726 0.00000 -0.00002 0.00001 -0.00002 -0.00728 D13 0.00944 0.00000 0.00004 -0.00001 0.00003 0.00946 D14 -3.13054 0.00000 0.00004 -0.00002 0.00003 -3.13051 D15 -3.13217 0.00000 0.00004 -0.00001 0.00003 -3.13214 D16 0.01104 0.00000 0.00004 -0.00001 0.00003 0.01108 D17 -3.14080 0.00000 -0.00001 0.00001 0.00000 -3.14080 D18 0.00376 0.00000 0.00000 0.00000 -0.00001 0.00376 D19 0.00081 0.00000 -0.00001 0.00000 -0.00001 0.00080 D20 -3.13782 0.00000 -0.00001 -0.00001 -0.00001 -3.13783 D21 -0.00644 0.00000 -0.00004 0.00001 -0.00003 -0.00647 D22 3.13657 0.00000 -0.00003 0.00000 -0.00003 3.13653 D23 3.13357 0.00000 -0.00004 0.00001 -0.00003 3.13355 D24 -0.00661 0.00000 -0.00004 0.00001 -0.00003 -0.00664 D25 3.13835 0.00000 0.00001 0.00001 0.00001 3.13836 D26 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D27 -0.00158 0.00000 0.00001 0.00000 0.00001 -0.00156 D28 -3.14031 0.00000 0.00000 -0.00001 0.00000 -3.14031 D29 0.00021 0.00000 0.00002 0.00000 0.00002 0.00023 D30 -3.14057 0.00000 0.00002 -0.00001 0.00001 -3.14055 D31 3.14032 0.00000 0.00001 0.00001 0.00002 3.14034 D32 -0.00046 0.00000 0.00002 0.00000 0.00002 -0.00044 D33 -1.31372 0.00000 0.00016 0.00023 0.00039 -1.31333 D34 1.83046 0.00000 0.00015 0.00022 0.00038 1.83084 D35 -1.06619 0.00000 0.00055 0.00092 0.00146 -1.06473 D36 -0.98997 0.00000 -0.00080 -0.00086 -0.00166 -0.99163 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002356 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-3.815104D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4581 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4873 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3433 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3432 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3469 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0861 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0779 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0783 -DE/DX = 0.0 ! ! R16 R(11,18) 1.0863 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4037 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4067 -DE/DX = 0.0 ! ! R19 R(17,18) 2.2508 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6773 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3005 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1764 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.496 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3276 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1468 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.2616 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.5915 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1549 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.5899 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.2551 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.184 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3181 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4979 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6585 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3129 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0286 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.2489 -DE/DX = 0.0 ! ! A20 A(3,10,19) 123.5897 -DE/DX = 0.0 ! ! A21 A(7,10,19) 113.1612 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.6057 -DE/DX = 0.0 ! ! A23 A(4,11,18) 123.3262 -DE/DX = 0.0 ! ! A24 A(14,11,18) 113.068 -DE/DX = 0.0 ! ! A25 A(15,16,17) 138.6999 -DE/DX = 0.0 ! ! A26 A(16,17,18) 148.7258 -DE/DX = 0.0 ! ! A27 A(11,18,17) 165.2499 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0397 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9379 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.0002 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0222 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1653 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.8792 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7966 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1588 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3956 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.6051 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5831 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.4162 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.5406 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.3666 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.4601 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.6327 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -179.9544 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 0.2155 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 0.0463 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -179.7837 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3689 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.712 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.5405 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.3786 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 179.8141 -DE/DX = 0.0 ! ! D26 D(3,4,11,18) -0.0221 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.0903 -DE/DX = 0.0 ! ! D28 D(5,4,11,18) -179.9265 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.012 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9413 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.927 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0263 -DE/DX = 0.0 ! ! D33 D(4,11,18,17) -75.2706 -DE/DX = 0.0 ! ! D34 D(14,11,18,17) 104.8777 -DE/DX = 0.0 ! ! D35 D(15,16,17,18) -61.0885 -DE/DX = 0.0 ! ! D36 D(16,17,18,11) -56.721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.331267 -1.000793 0.703886 2 6 0 2.092154 -1.345443 1.103715 3 6 0 0.910548 -0.520788 0.795820 4 6 0 1.138318 0.729774 0.023640 5 6 0 2.524070 1.029630 -0.377194 6 6 0 3.553520 0.221127 -0.060035 7 1 0 -1.211948 -0.335853 1.006706 8 1 0 4.202310 -1.611808 0.932716 9 1 0 1.910965 -2.254886 1.675935 10 6 0 -0.309065 -0.905275 1.207004 11 6 0 0.142017 1.568265 -0.305777 12 1 0 2.674699 1.946621 -0.946502 13 1 0 4.576247 0.445552 -0.356613 14 1 0 0.288834 2.480162 -0.862271 15 8 0 -5.261629 1.158785 -1.171380 16 16 0 -4.252109 0.423085 -0.531035 17 8 0 -3.015786 0.652147 0.099622 18 1 0 -0.896124 1.397049 -0.035428 19 1 0 -0.492084 -1.806078 1.770053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346866 0.000000 3 C 2.469563 1.473447 0.000000 4 C 2.875174 2.526438 1.487295 0.000000 5 C 2.437810 2.832069 2.526502 1.473395 0.000000 6 C 1.458102 2.438042 2.875453 2.469600 1.346861 7 H 4.601592 3.456266 2.140949 2.761472 4.211598 8 H 1.088310 2.133765 3.470557 3.962004 3.392573 9 H 2.129527 1.089657 2.186900 3.497893 3.921643 10 C 3.676176 2.443414 1.343264 2.483677 3.778915 11 C 4.217913 3.778808 2.483606 1.343204 2.443236 12 H 3.441237 3.921789 3.498003 2.186861 1.089804 13 H 2.183242 3.392777 3.962230 3.470552 2.133776 14 H 4.881218 4.663937 3.484464 2.137830 2.708435 15 O 9.056393 8.094771 6.692279 6.524679 7.827165 16 S 7.814093 6.785998 5.413360 5.427561 6.805010 17 O 6.586534 5.575806 4.156508 4.155523 5.573136 18 H 4.916001 4.212922 2.762813 2.141891 3.456809 19 H 4.050088 2.708224 2.137399 3.484065 4.663593 6 7 8 9 10 6 C 0.000000 7 H 4.915064 0.000000 8 H 2.183148 5.563069 0.000000 9 H 3.441253 3.726009 2.493228 0.000000 10 C 4.218262 1.086075 4.574596 2.640053 0.000000 11 C 3.676074 2.679832 5.304028 4.655410 2.934345 12 H 2.129666 4.912304 4.304355 5.011300 4.655507 13 H 1.088253 5.997702 2.456609 4.304340 5.304329 14 H 4.050308 3.698021 5.939822 5.611993 4.012551 15 O 8.934267 4.835071 10.083132 8.438391 5.868981 16 S 7.822434 3.490445 8.818195 7.072886 4.509203 17 O 6.585366 2.247838 7.610548 5.933673 3.313336 18 H 4.602470 2.046640 5.998713 4.913770 2.681226 19 H 4.881157 1.806229 4.772443 2.446412 1.077945 11 12 13 14 15 11 C 0.000000 12 H 2.639727 0.000000 13 H 4.574435 2.493403 0.000000 14 H 1.078330 2.446245 4.772550 0.000000 15 O 5.487835 7.978506 9.897289 5.713950 0.000000 16 S 4.546485 7.104537 8.830107 4.996143 1.403719 17 O 3.312905 5.928883 7.608534 3.897100 2.629817 18 H 1.086343 3.725971 5.563753 1.805804 4.517166 19 H 4.012149 5.611678 5.939741 5.090266 6.339636 16 17 18 19 16 S 0.000000 17 O 1.406660 0.000000 18 H 3.529429 2.250796 0.000000 19 H 4.939834 3.899010 3.699058 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 4.001783 -0.644103 -0.301506 2 6 0 2.888004 -1.374083 -0.099831 3 6 0 1.575727 -0.751297 0.147380 4 6 0 1.524421 0.734841 0.175795 5 6 0 2.787895 1.455904 -0.057856 6 6 0 3.950036 0.812945 -0.281608 7 1 0 -0.501768 -1.109411 0.520785 8 1 0 4.969827 -1.106755 -0.483887 9 1 0 2.911556 -2.463430 -0.110873 10 6 0 0.487976 -1.516561 0.335871 11 6 0 0.389093 1.415322 0.404207 12 1 0 2.733764 2.544197 -0.038868 13 1 0 4.881997 1.348089 -0.452968 14 1 0 0.333696 2.491887 0.431292 15 8 0 -4.979424 0.520439 -0.299028 16 16 0 -3.801216 -0.237625 -0.211912 17 8 0 -2.530297 -0.150603 0.384650 18 1 0 -0.568754 0.935173 0.583450 19 1 0 0.507296 -2.594243 0.321972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8716855 0.3020030 0.2770779 ********************************************************************** 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 -- -1.20084 -1.13374 -1.07849 -1.00074 -0.97845 Alpha occ. eigenvalues -- -0.89100 -0.82476 -0.75670 -0.74903 -0.70713 Alpha occ. eigenvalues -- -0.61830 -0.59502 -0.58161 -0.57302 -0.55879 Alpha occ. eigenvalues -- -0.55392 -0.51779 -0.51030 -0.49264 -0.48203 Alpha occ. eigenvalues -- -0.47594 -0.45442 -0.45285 -0.43415 -0.41529 Alpha occ. eigenvalues -- -0.38880 -0.38709 -0.36464 -0.30742 Alpha virt. eigenvalues -- -0.02668 -0.01683 0.00271 0.04961 0.04996 Alpha virt. eigenvalues -- 0.10078 0.10603 0.15187 0.15471 0.16570 Alpha virt. eigenvalues -- 0.17840 0.19979 0.20837 0.20876 0.22300 Alpha virt. eigenvalues -- 0.22529 0.22974 0.23008 0.23373 0.23492 Alpha virt. eigenvalues -- 0.23939 0.24095 0.25625 0.29395 0.30129 Alpha virt. eigenvalues -- 0.30452 0.31656 0.34253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141065 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169431 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.940531 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948104 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164261 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145685 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821399 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856212 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852074 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.372264 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.364539 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851915 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.855717 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848547 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.557386 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.858418 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.582092 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820803 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.849554 Mulliken charges: 1 1 C -0.141065 2 C -0.169431 3 C 0.059469 4 C 0.051896 5 C -0.164261 6 C -0.145685 7 H 0.178601 8 H 0.143788 9 H 0.147926 10 C -0.372264 11 C -0.364539 12 H 0.148085 13 H 0.144283 14 H 0.151453 15 O -0.557386 16 S 1.141582 17 O -0.582092 18 H 0.179197 19 H 0.150446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002723 2 C -0.021506 3 C 0.059469 4 C 0.051896 5 C -0.016177 6 C -0.001402 10 C -0.043218 11 C -0.033889 15 O -0.557386 16 S 1.141582 17 O -0.582092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5425 Y= -1.5226 Z= -1.0072 Tot= 1.9045 N-N= 3.074612317623D+02 E-N=-5.442021509947D+02 KE=-3.378168801597D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|LCL114|25-Nov-20 16|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,3.3312670954,-1.0007930169,0.7038860669|C,2.09215 37757,-1.3454425184,1.1037148189|C,0.9105476756,-0.5207879329,0.795819 8093|C,1.1383175768,0.7297739714,0.0236402076|C,2.5240700027,1.0296300 779,-0.3771943209|C,3.553520078,0.2211274092,-0.0600354773|H,-1.211948 3182,-0.3358527502,1.0067059156|H,4.2023101356,-1.6118083755,0.9327158 341|H,1.9109647334,-2.2548855929,1.6759354134|C,-0.3090654159,-0.90527 50799,1.2070036824|C,0.1420173368,1.5682649404,-0.3057770094|H,2.67469 8996,1.9466208361,-0.9465020899|H,4.576246717,0.4455517261,-0.35661345 71|H,0.2888340194,2.4801617237,-0.8622706086|O,-5.261628744,1.15878457 74,-1.1713795699|S,-4.2521089095,0.4230847698,-0.5310349994|O,-3.01578 56698,0.6521472293,0.0996221247|H,-0.8961240204,1.3970489577,-0.035428 0192|H,-0.4920840646,-1.8060779524,1.7700526785||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0155971|RMSD=3.654e-009|RMSF=8.681e-007|Dipole=-0. 3041301,-0.683442,-0.0432262|PG=C01 [X(C8H8O2S1)]||@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 3 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 16:39:41 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.3312670954,-1.0007930169,0.7038860669 C,0,2.0921537757,-1.3454425184,1.1037148189 C,0,0.9105476756,-0.5207879329,0.7958198093 C,0,1.1383175768,0.7297739714,0.0236402076 C,0,2.5240700027,1.0296300779,-0.3771943209 C,0,3.553520078,0.2211274092,-0.0600354773 H,0,-1.2119483182,-0.3358527502,1.0067059156 H,0,4.2023101356,-1.6118083755,0.9327158341 H,0,1.9109647334,-2.2548855929,1.6759354134 C,0,-0.3090654159,-0.9052750799,1.2070036824 C,0,0.1420173368,1.5682649404,-0.3057770094 H,0,2.674698996,1.9466208361,-0.9465020899 H,0,4.576246717,0.4455517261,-0.3566134571 H,0,0.2888340194,2.4801617237,-0.8622706086 O,0,-5.261628744,1.1587845774,-1.1713795699 S,0,-4.2521089095,0.4230847698,-0.5310349994 O,0,-3.0157856698,0.6521472293,0.0996221247 H,0,-0.8961240204,1.3970489577,-0.0354280192 H,0,-0.4920840646,-1.8060779524,1.7700526785 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4581 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4873 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3433 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3432 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3469 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0861 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0779 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0783 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.0863 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4037 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4067 calculate D2E/DX2 analytically ! ! R19 R(17,18) 2.2508 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6773 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0222 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3005 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1764 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.496 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3276 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1468 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.2616 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.5915 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1549 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.5899 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.2551 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.184 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3181 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4979 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6585 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3129 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0286 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.2489 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.5897 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 113.1612 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.6057 calculate D2E/DX2 analytically ! ! A23 A(4,11,18) 123.3262 calculate D2E/DX2 analytically ! ! A24 A(14,11,18) 113.068 calculate D2E/DX2 analytically ! ! A25 A(15,16,17) 138.6999 calculate D2E/DX2 analytically ! ! A26 A(16,17,18) 148.7258 calculate D2E/DX2 analytically ! ! A27 A(11,18,17) 165.2499 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0397 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9379 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9998 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0222 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1653 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8792 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7966 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1588 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3956 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.6051 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5831 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.4162 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.5406 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.3666 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.4601 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.6327 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -179.9544 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.2155 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 0.0463 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -179.7837 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.3689 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.712 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 179.5405 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -0.3786 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 179.8141 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,18) -0.0221 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -0.0903 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,18) -179.9265 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.012 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.9413 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.927 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.0263 calculate D2E/DX2 analytically ! ! D33 D(4,11,18,17) -75.2706 calculate D2E/DX2 analytically ! ! D34 D(14,11,18,17) 104.8777 calculate D2E/DX2 analytically ! ! D35 D(15,16,17,18) -61.0885 calculate D2E/DX2 analytically ! ! D36 D(16,17,18,11) -56.721 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.331267 -1.000793 0.703886 2 6 0 2.092154 -1.345443 1.103715 3 6 0 0.910548 -0.520788 0.795820 4 6 0 1.138318 0.729774 0.023640 5 6 0 2.524070 1.029630 -0.377194 6 6 0 3.553520 0.221127 -0.060035 7 1 0 -1.211948 -0.335853 1.006706 8 1 0 4.202310 -1.611808 0.932716 9 1 0 1.910965 -2.254886 1.675935 10 6 0 -0.309065 -0.905275 1.207004 11 6 0 0.142017 1.568265 -0.305777 12 1 0 2.674699 1.946621 -0.946502 13 1 0 4.576247 0.445552 -0.356613 14 1 0 0.288834 2.480162 -0.862271 15 8 0 -5.261629 1.158785 -1.171380 16 16 0 -4.252109 0.423085 -0.531035 17 8 0 -3.015786 0.652147 0.099622 18 1 0 -0.896124 1.397049 -0.035428 19 1 0 -0.492084 -1.806078 1.770053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346866 0.000000 3 C 2.469563 1.473447 0.000000 4 C 2.875174 2.526438 1.487295 0.000000 5 C 2.437810 2.832069 2.526502 1.473395 0.000000 6 C 1.458102 2.438042 2.875453 2.469600 1.346861 7 H 4.601592 3.456266 2.140949 2.761472 4.211598 8 H 1.088310 2.133765 3.470557 3.962004 3.392573 9 H 2.129527 1.089657 2.186900 3.497893 3.921643 10 C 3.676176 2.443414 1.343264 2.483677 3.778915 11 C 4.217913 3.778808 2.483606 1.343204 2.443236 12 H 3.441237 3.921789 3.498003 2.186861 1.089804 13 H 2.183242 3.392777 3.962230 3.470552 2.133776 14 H 4.881218 4.663937 3.484464 2.137830 2.708435 15 O 9.056393 8.094771 6.692279 6.524679 7.827165 16 S 7.814093 6.785998 5.413360 5.427561 6.805010 17 O 6.586534 5.575806 4.156508 4.155523 5.573136 18 H 4.916001 4.212922 2.762813 2.141891 3.456809 19 H 4.050088 2.708224 2.137399 3.484065 4.663593 6 7 8 9 10 6 C 0.000000 7 H 4.915064 0.000000 8 H 2.183148 5.563069 0.000000 9 H 3.441253 3.726009 2.493228 0.000000 10 C 4.218262 1.086075 4.574596 2.640053 0.000000 11 C 3.676074 2.679832 5.304028 4.655410 2.934345 12 H 2.129666 4.912304 4.304355 5.011300 4.655507 13 H 1.088253 5.997702 2.456609 4.304340 5.304329 14 H 4.050308 3.698021 5.939822 5.611993 4.012551 15 O 8.934267 4.835071 10.083132 8.438391 5.868981 16 S 7.822434 3.490445 8.818195 7.072886 4.509203 17 O 6.585366 2.247838 7.610548 5.933673 3.313336 18 H 4.602470 2.046640 5.998713 4.913770 2.681226 19 H 4.881157 1.806229 4.772443 2.446412 1.077945 11 12 13 14 15 11 C 0.000000 12 H 2.639727 0.000000 13 H 4.574435 2.493403 0.000000 14 H 1.078330 2.446245 4.772550 0.000000 15 O 5.487835 7.978506 9.897289 5.713950 0.000000 16 S 4.546485 7.104537 8.830107 4.996143 1.403719 17 O 3.312905 5.928883 7.608534 3.897100 2.629817 18 H 1.086343 3.725971 5.563753 1.805804 4.517166 19 H 4.012149 5.611678 5.939741 5.090266 6.339636 16 17 18 19 16 S 0.000000 17 O 1.406660 0.000000 18 H 3.529429 2.250796 0.000000 19 H 4.939834 3.899010 3.699058 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 4.001783 -0.644103 -0.301506 2 6 0 2.888004 -1.374083 -0.099831 3 6 0 1.575727 -0.751297 0.147380 4 6 0 1.524421 0.734841 0.175795 5 6 0 2.787895 1.455904 -0.057856 6 6 0 3.950036 0.812945 -0.281608 7 1 0 -0.501768 -1.109411 0.520785 8 1 0 4.969827 -1.106755 -0.483887 9 1 0 2.911556 -2.463430 -0.110873 10 6 0 0.487976 -1.516561 0.335871 11 6 0 0.389093 1.415322 0.404207 12 1 0 2.733764 2.544197 -0.038868 13 1 0 4.881997 1.348089 -0.452968 14 1 0 0.333696 2.491887 0.431292 15 8 0 -4.979424 0.520439 -0.299028 16 16 0 -3.801216 -0.237625 -0.211912 17 8 0 -2.530297 -0.150603 0.384650 18 1 0 -0.568754 0.935173 0.583450 19 1 0 0.507296 -2.594243 0.321972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8716855 0.3020030 0.2770779 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 307.4612317623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 3 -Diels-Alder vs Cheletropic\Endo Diels Alder\Xylylene-SO2 Diels Alder ENDO IRC Product 21.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) = -0.155971072257E-01 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 0.9995 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=2.98D-01 Max=4.73D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.49D-02 Max=1.06D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.40D-02 Max=2.78D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.82D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.46D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.13D-04 Max=3.87D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.18D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.27D-05 Max=2.55D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=5.29D-06 Max=4.47D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=1.10D-06 Max=9.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=2.92D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.83D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=6.55D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 98.84 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 -- -1.20084 -1.13374 -1.07849 -1.00074 -0.97845 Alpha occ. eigenvalues -- -0.89100 -0.82476 -0.75670 -0.74903 -0.70713 Alpha occ. eigenvalues -- -0.61830 -0.59502 -0.58161 -0.57302 -0.55879 Alpha occ. eigenvalues -- -0.55392 -0.51779 -0.51030 -0.49264 -0.48203 Alpha occ. eigenvalues -- -0.47594 -0.45442 -0.45285 -0.43415 -0.41529 Alpha occ. eigenvalues -- -0.38880 -0.38709 -0.36464 -0.30742 Alpha virt. eigenvalues -- -0.02668 -0.01683 0.00271 0.04961 0.04996 Alpha virt. eigenvalues -- 0.10078 0.10603 0.15187 0.15471 0.16570 Alpha virt. eigenvalues -- 0.17840 0.19979 0.20837 0.20876 0.22300 Alpha virt. eigenvalues -- 0.22529 0.22974 0.23008 0.23373 0.23492 Alpha virt. eigenvalues -- 0.23939 0.24095 0.25625 0.29395 0.30129 Alpha virt. eigenvalues -- 0.30452 0.31656 0.34253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141065 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169431 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.940531 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948104 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164261 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145685 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821399 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856212 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852074 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.372264 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.364539 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851915 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.855717 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848547 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.557386 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.858418 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.582092 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820803 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.849554 Mulliken charges: 1 1 C -0.141065 2 C -0.169431 3 C 0.059469 4 C 0.051896 5 C -0.164261 6 C -0.145685 7 H 0.178601 8 H 0.143788 9 H 0.147926 10 C -0.372264 11 C -0.364539 12 H 0.148085 13 H 0.144283 14 H 0.151453 15 O -0.557386 16 S 1.141582 17 O -0.582092 18 H 0.179197 19 H 0.150446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002723 2 C -0.021506 3 C 0.059469 4 C 0.051896 5 C -0.016177 6 C -0.001402 10 C -0.043218 11 C -0.033889 15 O -0.557386 16 S 1.141582 17 O -0.582092 APT charges: 1 1 C -0.159336 2 C -0.187582 3 C 0.068577 4 C 0.047761 5 C -0.175678 6 C -0.174702 7 H 0.218205 8 H 0.177294 9 H 0.169232 10 C -0.488707 11 C -0.468624 12 H 0.168466 13 H 0.177490 14 H 0.212578 15 O -0.647574 16 S 1.326826 17 O -0.693401 18 H 0.216341 19 H 0.212848 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017958 2 C -0.018350 3 C 0.068577 4 C 0.047761 5 C -0.007212 6 C 0.002789 10 C -0.057654 11 C -0.039704 15 O -0.647574 16 S 1.326826 17 O -0.693401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5425 Y= -1.5226 Z= -1.0072 Tot= 1.9045 N-N= 3.074612317623D+02 E-N=-5.442021509975D+02 KE=-3.378168801394D+01 Exact polarizability: 157.387 -8.968 113.101 -8.078 0.230 26.030 Approx polarizability: 127.740 -9.788 76.798 -3.745 -1.042 20.690 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4978 -0.3357 -0.0152 0.1332 0.2747 1.1450 Low frequencies --- 4.6220 13.3398 17.0837 Diagonal vibrational polarizability: 802.6391591 592.7035208 2938.7435959 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 -- 4.6212 13.3396 17.0835 Red. masses -- 6.6353 13.8673 7.1767 Frc consts -- 0.0001 0.0015 0.0012 IR Inten -- 0.8993 14.7219 8.9114 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.20 -0.05 -0.09 -0.05 0.04 0.09 0.08 2 6 0.07 0.00 0.07 -0.08 -0.03 0.00 0.10 0.02 0.15 3 6 0.05 0.01 -0.09 -0.04 0.03 0.06 0.04 -0.07 0.06 4 6 0.06 0.01 -0.11 0.04 0.03 0.05 -0.07 -0.07 -0.02 5 6 0.09 0.00 0.04 0.06 -0.03 0.00 -0.14 0.02 -0.14 6 6 0.11 -0.01 0.18 0.02 -0.09 -0.05 -0.09 0.09 -0.09 7 1 0.00 0.03 -0.32 -0.04 0.13 0.16 0.05 -0.20 -0.04 8 1 0.12 -0.02 0.32 -0.08 -0.14 -0.09 0.08 0.15 0.14 9 1 0.06 0.00 0.08 -0.13 -0.04 0.00 0.19 0.02 0.28 10 6 0.02 0.02 -0.20 -0.07 0.08 0.11 0.09 -0.13 0.04 11 6 0.03 0.02 -0.25 0.08 0.09 0.09 -0.10 -0.14 0.02 12 1 0.10 0.00 0.02 0.12 -0.03 0.00 -0.23 0.01 -0.27 13 1 0.14 -0.02 0.29 0.04 -0.13 -0.09 -0.14 0.15 -0.18 14 1 0.04 0.02 -0.27 0.13 0.09 0.09 -0.18 -0.14 -0.04 15 8 -0.14 -0.01 0.25 -0.29 -0.49 0.40 0.04 0.20 0.28 16 16 -0.14 -0.02 0.07 0.15 0.13 -0.29 0.03 0.12 -0.15 17 8 0.00 0.03 -0.24 0.02 0.23 -0.02 0.01 -0.27 -0.06 18 1 0.01 0.03 -0.36 0.06 0.14 0.13 -0.05 -0.21 0.12 19 1 0.01 0.02 -0.19 -0.12 0.08 0.12 0.17 -0.13 0.10 4 5 6 A A A Frequencies -- 39.7228 53.7386 62.4613 Red. masses -- 3.6224 7.2285 6.2382 Frc consts -- 0.0034 0.0123 0.0143 IR Inten -- 0.5083 5.9994 0.6777 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.13 0.01 -0.01 -0.13 0.12 0.09 -0.07 2 6 0.05 -0.01 0.16 0.03 0.00 0.03 0.17 0.00 -0.07 3 6 0.01 -0.02 -0.04 0.06 0.02 0.13 0.14 -0.10 0.02 4 6 0.00 -0.02 0.00 0.08 0.02 0.14 0.03 -0.11 0.00 5 6 -0.04 0.00 -0.16 0.05 0.00 -0.04 -0.02 -0.01 0.05 6 6 -0.02 0.01 -0.09 0.02 -0.01 -0.18 0.02 0.08 0.01 7 1 -0.06 -0.03 -0.43 0.07 0.05 0.20 0.20 -0.24 0.19 8 1 0.07 0.02 0.26 -0.01 -0.02 -0.22 0.14 0.16 -0.14 9 1 0.09 -0.01 0.31 0.03 0.00 0.08 0.25 0.00 -0.13 10 6 -0.02 -0.03 -0.27 0.06 0.03 0.17 0.21 -0.18 0.12 11 6 0.03 -0.03 0.20 0.12 0.03 0.30 -0.04 -0.19 -0.07 12 1 -0.08 0.00 -0.31 0.06 0.00 -0.07 -0.09 -0.01 0.11 13 1 -0.04 0.02 -0.19 0.00 -0.02 -0.33 -0.01 0.15 0.04 14 1 0.03 -0.04 0.23 0.13 0.03 0.33 -0.12 -0.20 -0.09 15 8 -0.03 -0.06 -0.07 -0.07 0.07 0.00 -0.18 -0.06 -0.11 16 16 0.01 0.01 0.03 -0.16 -0.08 0.02 -0.09 0.09 0.01 17 8 -0.01 0.12 0.06 0.03 0.03 -0.40 -0.15 0.22 0.09 18 1 0.06 -0.04 0.34 0.13 0.03 0.40 -0.01 -0.26 -0.11 19 1 -0.02 -0.03 -0.30 0.04 0.03 0.17 0.29 -0.18 0.15 7 8 9 A A A Frequencies -- 71.7788 197.6498 228.9287 Red. masses -- 10.1071 3.1757 20.1617 Frc consts -- 0.0307 0.0731 0.6226 IR Inten -- 6.5775 0.9421 52.0213 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.00 -0.03 0.00 -0.16 0.01 0.01 -0.01 2 6 0.05 0.01 0.02 0.03 0.00 0.18 0.02 0.00 0.01 3 6 0.09 0.08 0.00 0.02 0.00 0.14 0.01 -0.01 0.00 4 6 0.17 0.08 0.00 0.02 0.00 0.14 0.01 -0.01 0.00 5 6 0.20 0.01 -0.05 0.03 0.00 0.18 0.00 0.00 0.01 6 6 0.16 -0.05 -0.05 -0.03 0.00 -0.16 0.00 0.01 -0.01 7 1 0.05 0.20 -0.05 -0.05 0.00 -0.27 0.02 0.02 0.00 8 1 0.07 -0.11 0.01 -0.06 0.00 -0.32 0.01 0.01 -0.01 9 1 0.00 0.01 0.05 0.07 0.00 0.39 0.03 0.00 0.02 10 6 0.03 0.15 -0.04 -0.02 0.00 -0.14 0.00 0.00 -0.01 11 6 0.20 0.13 0.06 -0.03 0.00 -0.14 0.00 -0.02 -0.01 12 1 0.25 0.02 -0.08 0.07 0.00 0.39 0.00 0.00 0.02 13 1 0.19 -0.10 -0.09 -0.06 0.00 -0.32 0.00 0.01 -0.01 14 1 0.25 0.13 0.07 -0.05 0.01 -0.24 -0.01 -0.02 -0.01 15 8 -0.15 0.04 -0.03 0.00 0.00 0.00 0.31 0.36 0.33 16 16 -0.16 0.00 -0.12 0.01 0.00 0.00 -0.05 -0.44 -0.27 17 8 -0.34 -0.34 0.32 0.00 0.00 0.01 -0.25 0.54 0.20 18 1 0.20 0.17 0.10 -0.06 0.01 -0.27 -0.01 -0.01 0.00 19 1 -0.03 0.15 -0.04 -0.04 0.00 -0.24 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 345.5480 389.8648 412.1804 Red. masses -- 2.5308 2.1357 2.3160 Frc consts -- 0.1780 0.1913 0.2318 IR Inten -- 0.2924 0.0001 9.6676 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.03 0.00 0.17 0.01 0.00 0.04 2 6 0.03 -0.03 0.00 -0.02 0.00 -0.10 -0.02 0.00 -0.11 3 6 0.06 0.00 -0.01 -0.02 0.00 -0.10 0.04 -0.01 0.20 4 6 0.06 0.00 -0.01 0.02 0.00 0.10 0.04 -0.01 0.20 5 6 0.03 0.03 0.00 0.02 0.00 0.10 -0.03 0.00 -0.11 6 6 0.02 0.00 -0.01 -0.03 0.00 -0.17 0.01 0.00 0.05 7 1 -0.01 0.48 0.01 0.05 0.00 0.28 0.02 0.01 0.11 8 1 0.03 0.01 0.00 0.11 0.00 0.58 0.00 0.00 -0.02 9 1 0.02 -0.03 0.00 -0.02 0.00 -0.11 -0.08 0.00 -0.46 10 6 -0.10 0.23 0.02 0.00 0.00 0.03 -0.01 0.00 -0.06 11 6 -0.08 -0.24 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.06 12 1 0.02 0.03 0.00 0.02 0.00 0.11 -0.09 0.00 -0.45 13 1 0.03 -0.01 -0.01 -0.11 0.01 -0.57 -0.01 0.00 -0.02 14 1 -0.35 -0.26 0.06 0.03 0.00 0.11 -0.08 0.01 -0.46 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.48 -0.01 -0.05 0.01 -0.28 0.02 0.01 0.11 19 1 -0.37 0.23 0.07 -0.02 0.00 -0.11 -0.09 0.01 -0.45 13 14 15 A A A Frequencies -- 422.6167 475.4866 554.1725 Red. masses -- 2.9517 4.6806 6.8386 Frc consts -- 0.3106 0.6235 1.2374 IR Inten -- 2.0465 0.3136 1.7293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 -0.17 0.11 0.03 0.28 0.03 -0.05 2 6 -0.07 0.02 0.01 -0.18 0.11 0.03 0.04 0.36 0.00 3 6 0.02 0.19 0.00 -0.19 -0.02 0.04 -0.16 0.01 0.03 4 6 -0.03 0.18 0.01 0.19 0.00 -0.03 -0.16 -0.03 0.03 5 6 0.06 0.02 -0.01 0.17 0.12 -0.03 0.06 -0.35 -0.02 6 6 0.00 -0.12 0.00 0.17 0.12 -0.03 0.28 -0.01 -0.05 7 1 0.08 -0.31 -0.01 -0.18 -0.41 0.03 -0.16 -0.03 0.05 8 1 -0.03 -0.18 0.01 -0.24 -0.05 0.04 0.16 -0.20 -0.03 9 1 -0.22 0.01 0.02 -0.09 0.10 0.01 0.03 0.33 0.01 10 6 0.18 -0.03 -0.03 -0.10 -0.18 0.01 -0.16 -0.03 0.03 11 6 -0.17 -0.05 0.03 0.11 -0.17 -0.03 -0.16 0.01 0.03 12 1 0.21 0.03 -0.05 0.08 0.11 -0.03 0.05 -0.33 -0.01 13 1 0.04 -0.18 -0.02 0.24 -0.03 -0.04 0.15 0.21 -0.02 14 1 -0.47 -0.07 0.08 -0.13 -0.19 0.01 -0.16 0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.32 0.01 0.21 -0.39 -0.04 -0.16 0.01 0.04 19 1 0.47 -0.03 -0.09 0.14 -0.18 -0.05 -0.17 -0.02 0.01 16 17 18 A A A Frequencies -- 589.7654 606.3148 707.3683 Red. masses -- 1.0641 1.1180 2.6227 Frc consts -- 0.2181 0.2422 0.7732 IR Inten -- 15.0788 0.0167 0.0076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.04 0.01 0.00 0.06 2 6 0.00 0.00 -0.02 0.01 0.00 0.05 0.00 0.00 -0.02 3 6 0.01 0.00 0.04 0.00 0.00 -0.03 0.05 0.00 0.26 4 6 0.01 0.00 0.04 0.01 0.00 0.03 -0.05 0.00 -0.26 5 6 0.00 0.00 -0.01 -0.01 0.00 -0.05 0.00 0.00 0.02 6 6 0.00 0.00 0.01 0.01 0.00 0.04 -0.01 0.00 -0.06 7 1 -0.09 0.01 -0.48 0.08 -0.01 0.46 0.02 0.00 0.09 8 1 -0.02 0.00 -0.11 -0.02 0.00 -0.11 0.01 0.00 0.06 9 1 -0.04 0.00 -0.24 0.04 0.00 0.20 -0.08 0.00 -0.46 10 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 11 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 12 1 -0.04 0.00 -0.23 -0.04 0.00 -0.21 0.09 0.00 0.46 13 1 -0.02 0.00 -0.12 0.02 0.00 0.11 -0.01 0.00 -0.06 14 1 0.08 -0.01 0.43 0.09 -0.01 0.46 0.08 -0.01 0.43 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.00 -0.46 -0.09 0.00 -0.48 -0.02 0.00 -0.09 19 1 0.08 0.00 0.45 -0.08 0.00 -0.44 -0.08 0.00 -0.44 19 20 21 A A A Frequencies -- 805.6103 818.1947 837.3434 Red. masses -- 1.2638 6.0622 3.4322 Frc consts -- 0.4832 2.3911 1.4179 IR Inten -- 70.0187 2.1066 0.4950 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 0.31 -0.16 -0.06 -0.06 0.02 0.01 2 6 0.01 0.00 0.07 0.06 0.23 -0.01 -0.12 0.15 0.02 3 6 -0.01 0.00 -0.06 -0.13 0.00 0.03 0.04 0.16 -0.01 4 6 -0.01 0.00 -0.06 0.13 0.01 -0.02 0.06 -0.16 -0.01 5 6 0.01 0.00 0.07 -0.08 0.23 0.01 -0.11 -0.16 0.02 6 6 0.01 0.00 0.05 -0.30 -0.18 0.05 -0.06 -0.02 0.01 7 1 0.03 0.00 0.16 -0.21 -0.22 0.02 0.04 -0.11 -0.01 8 1 -0.11 0.00 -0.59 0.34 -0.04 -0.04 -0.13 -0.11 0.02 9 1 -0.06 0.00 -0.31 -0.10 0.21 0.03 -0.26 0.14 0.05 10 6 0.00 0.00 0.00 -0.15 -0.06 0.03 0.12 0.15 -0.02 11 6 0.00 0.00 0.00 0.15 -0.05 -0.03 0.13 -0.14 -0.03 12 1 -0.06 0.00 -0.31 0.09 0.22 0.00 -0.25 -0.16 0.05 13 1 -0.11 0.00 -0.59 -0.32 -0.07 0.09 -0.14 0.10 0.03 14 1 -0.01 0.00 -0.07 0.02 -0.07 -0.01 0.49 -0.11 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 0.16 0.22 -0.21 -0.05 0.03 0.11 -0.01 19 1 -0.01 0.00 -0.07 -0.02 -0.07 0.01 0.48 0.15 -0.09 22 23 24 A A A Frequencies -- 895.4569 954.8195 958.3735 Red. masses -- 1.5262 1.5667 1.5553 Frc consts -- 0.7210 0.8415 0.8417 IR Inten -- 0.0028 6.8892 3.4178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.08 0.04 -0.02 -0.01 -0.01 -0.02 0.00 2 6 -0.02 0.00 -0.10 0.05 -0.07 -0.01 -0.05 0.10 0.02 3 6 0.02 0.00 0.08 -0.02 0.01 0.00 0.03 -0.02 -0.01 4 6 -0.02 0.00 -0.08 -0.03 -0.02 0.00 -0.02 -0.02 0.00 5 6 0.02 0.00 0.10 0.05 0.09 -0.01 0.04 0.09 0.00 6 6 0.01 0.00 0.08 0.04 0.02 -0.01 0.00 -0.03 -0.01 7 1 -0.02 0.00 -0.10 -0.23 -0.41 0.04 0.26 0.45 -0.03 8 1 0.07 0.00 0.38 0.07 0.04 0.00 -0.08 -0.17 0.05 9 1 0.10 0.00 0.55 0.04 -0.06 -0.02 -0.12 0.08 -0.02 10 6 0.00 0.00 0.00 -0.08 0.07 0.02 0.08 -0.08 -0.02 11 6 0.00 0.00 0.00 -0.09 -0.09 0.01 -0.06 -0.07 0.01 12 1 -0.10 0.00 -0.54 0.06 0.08 -0.02 0.09 0.08 -0.06 13 1 -0.07 0.00 -0.39 0.09 -0.06 0.00 0.09 -0.16 0.02 14 1 0.01 0.00 0.05 0.47 -0.02 -0.09 0.39 -0.02 -0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.09 -0.30 0.46 0.07 -0.23 0.36 0.06 19 1 -0.01 0.00 -0.06 0.39 0.05 -0.07 -0.46 -0.05 0.08 25 26 27 A A A Frequencies -- 958.9820 982.9754 993.4745 Red. masses -- 1.4531 1.6684 16.3650 Frc consts -- 0.7874 0.9498 9.5166 IR Inten -- 0.0846 0.0040 11.9127 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.08 -0.03 0.00 -0.14 0.00 0.00 0.00 2 6 -0.02 0.01 -0.11 0.02 0.00 0.10 0.00 0.01 0.00 3 6 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 4 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 5 6 -0.02 0.01 -0.11 -0.02 0.00 -0.10 0.00 -0.01 0.00 6 6 0.02 0.00 0.08 0.03 0.00 0.14 0.00 0.00 0.00 7 1 0.00 0.02 -0.09 0.01 0.00 0.06 0.02 0.03 -0.05 8 1 -0.08 -0.01 -0.41 0.10 0.00 0.56 -0.01 -0.01 0.01 9 1 0.09 0.00 0.53 -0.07 0.00 -0.37 -0.01 0.01 -0.01 10 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 11 6 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.01 12 1 0.11 0.00 0.53 0.07 0.00 0.37 0.00 0.00 -0.01 13 1 -0.07 -0.01 -0.41 -0.10 0.00 -0.56 0.00 0.00 0.01 14 1 0.04 0.00 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.59 -0.33 0.07 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.16 0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.64 0.00 -0.27 18 1 -0.04 0.04 -0.09 -0.01 0.00 -0.06 0.01 -0.03 -0.04 19 1 -0.03 0.00 -0.01 0.01 0.00 0.04 -0.04 -0.01 -0.05 28 29 30 A A A Frequencies -- 1036.4135 1045.0122 1099.3128 Red. masses -- 1.3767 1.3485 1.8750 Frc consts -- 0.8712 0.8676 1.3350 IR Inten -- 3.0945 189.1614 3.4353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.09 0.16 0.02 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.07 0.00 3 6 0.01 0.00 0.05 -0.01 0.00 -0.03 0.01 -0.03 0.00 4 6 -0.01 0.00 -0.04 -0.01 0.00 -0.04 0.01 0.03 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.06 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.16 0.01 7 1 0.10 -0.01 0.55 -0.08 0.00 -0.43 -0.03 -0.04 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 0.34 0.00 9 1 0.01 0.00 0.06 -0.01 0.00 -0.05 0.57 0.08 -0.10 10 6 -0.02 0.00 -0.13 0.02 0.00 0.10 -0.01 0.02 0.00 11 6 0.02 0.00 0.10 0.02 0.00 0.13 -0.01 -0.02 0.00 12 1 -0.01 0.00 -0.04 -0.01 0.00 -0.06 0.57 -0.04 -0.11 13 1 0.00 0.00 0.01 0.00 0.00 0.01 0.04 -0.33 -0.01 14 1 -0.07 0.01 -0.41 -0.10 0.01 -0.52 0.07 -0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.01 -0.43 -0.11 0.01 -0.55 -0.03 0.04 0.01 19 1 0.09 -0.01 0.52 -0.08 0.00 -0.41 0.07 0.01 -0.01 31 32 33 A A A Frequencies -- 1163.5467 1194.8612 1267.5281 Red. masses -- 1.4198 1.0633 1.3559 Frc consts -- 1.1325 0.8944 1.2835 IR Inten -- 18.0704 3.6920 0.1638 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 2 6 0.01 -0.07 0.00 0.02 0.00 0.00 0.01 -0.03 0.00 3 6 -0.06 0.08 0.01 -0.02 0.04 0.00 -0.07 0.09 0.01 4 6 0.05 0.08 -0.01 -0.02 -0.04 0.00 0.06 0.09 -0.01 5 6 0.00 -0.07 0.00 0.02 0.00 0.00 -0.01 -0.03 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 1 0.04 0.07 -0.01 0.02 0.04 0.00 0.03 0.07 0.00 8 1 0.23 0.51 -0.04 0.26 0.57 -0.05 0.00 -0.04 0.00 9 1 -0.31 -0.07 0.06 -0.30 0.00 0.06 0.66 -0.01 -0.12 10 6 0.01 -0.06 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 11 6 0.00 -0.06 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 12 1 0.31 -0.04 -0.06 -0.30 -0.03 0.06 -0.66 -0.06 0.12 13 1 -0.27 0.49 0.05 0.30 -0.55 -0.06 0.01 -0.04 0.00 14 1 0.23 -0.02 -0.05 -0.04 0.00 0.01 0.15 -0.01 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.07 0.01 0.02 -0.03 0.00 -0.04 0.07 0.01 19 1 -0.23 -0.04 0.04 -0.04 0.00 0.01 -0.15 -0.02 0.03 34 35 36 A A A Frequencies -- 1280.4800 1313.7791 1329.2789 Red. masses -- 20.7773 1.2234 1.1575 Frc consts -- 20.0718 1.2441 1.2051 IR Inten -- 301.4514 7.9552 31.2993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.04 0.00 0.02 -0.04 0.00 2 6 0.00 0.00 0.00 0.07 -0.03 -0.01 -0.02 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.05 0.00 -0.05 0.02 0.01 4 6 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 -0.02 0.01 5 6 0.00 0.00 0.00 -0.06 -0.03 0.01 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 -0.01 0.04 0.00 0.01 0.04 0.00 7 1 0.01 -0.01 -0.01 -0.13 -0.35 0.02 0.17 0.48 -0.03 8 1 0.01 0.02 0.00 -0.15 -0.33 0.03 0.06 0.05 -0.01 9 1 -0.02 0.00 0.00 -0.16 -0.02 0.03 0.20 -0.01 -0.04 10 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 12 1 -0.02 0.00 0.01 0.16 -0.01 -0.03 0.19 0.03 -0.04 13 1 0.01 -0.01 0.00 0.18 -0.32 -0.04 0.05 -0.03 -0.01 14 1 -0.03 0.00 0.00 0.43 0.03 -0.08 0.43 0.04 -0.08 15 8 -0.50 0.32 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.51 -0.14 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.52 -0.04 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.16 -0.36 -0.04 0.20 -0.46 -0.04 19 1 -0.01 0.00 0.00 -0.41 0.00 0.07 0.44 -0.01 -0.08 37 38 39 A A A Frequencies -- 1354.5591 1377.3439 1415.8032 Red. masses -- 1.5505 1.8095 6.0054 Frc consts -- 1.6762 2.0225 7.0925 IR Inten -- 3.3062 2.8955 18.6781 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 0.03 -0.12 -0.01 -0.01 0.21 0.00 2 6 0.08 -0.05 -0.02 -0.06 -0.02 0.01 0.19 -0.12 -0.04 3 6 -0.07 0.04 0.01 -0.05 0.10 0.01 -0.20 0.30 0.04 4 6 0.07 0.05 -0.01 -0.04 -0.11 0.01 -0.17 -0.31 0.03 5 6 -0.08 -0.06 0.01 -0.06 0.01 0.01 0.18 0.14 -0.03 6 6 -0.03 0.06 0.01 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 0.13 0.42 -0.02 -0.03 -0.18 0.00 0.06 0.14 -0.01 8 1 -0.15 -0.34 0.02 0.12 0.12 -0.02 -0.23 -0.37 0.04 9 1 -0.20 -0.04 0.04 0.54 -0.01 -0.10 -0.09 -0.06 0.02 10 6 -0.04 -0.05 0.01 0.06 0.02 -0.01 0.04 -0.02 -0.01 11 6 0.04 -0.05 -0.01 0.06 -0.01 -0.01 0.04 0.03 -0.01 12 1 0.21 -0.02 -0.04 0.53 0.05 -0.10 -0.10 0.06 0.02 13 1 0.17 -0.33 -0.03 0.13 -0.11 -0.02 -0.25 0.35 0.05 14 1 -0.31 -0.06 0.06 -0.31 -0.05 0.06 -0.21 -0.03 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.16 0.40 0.04 -0.04 0.17 0.01 0.07 -0.14 -0.01 19 1 0.32 -0.03 -0.06 -0.32 0.03 0.06 -0.21 0.02 0.04 40 41 42 A A A Frequencies -- 1715.1273 1748.4182 1748.8872 Red. masses -- 10.1054 9.6775 9.5108 Frc consts -- 17.5144 17.4304 17.1392 IR Inten -- 1.0937 0.3941 0.5641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 -0.31 0.05 0.01 -0.03 0.00 -0.26 -0.19 0.05 2 6 0.39 0.19 -0.07 -0.03 0.01 0.01 0.23 0.14 -0.04 3 6 -0.13 -0.08 0.02 0.18 0.20 -0.03 0.42 0.31 -0.07 4 6 -0.14 0.07 0.03 0.47 -0.34 -0.09 -0.13 0.03 0.03 5 6 0.40 -0.16 -0.08 0.16 -0.10 -0.03 -0.17 0.07 0.03 6 6 -0.32 0.29 0.06 -0.21 0.15 0.04 0.18 -0.08 -0.03 7 1 0.02 -0.01 0.00 -0.08 0.04 0.02 -0.22 0.12 0.04 8 1 -0.22 -0.06 0.04 -0.05 -0.08 0.01 -0.08 0.17 0.02 9 1 -0.04 0.16 0.01 0.08 0.02 -0.02 0.07 0.13 -0.01 10 6 0.07 0.06 -0.01 -0.15 -0.12 0.03 -0.37 -0.25 0.06 11 6 0.07 -0.06 -0.02 -0.41 0.24 0.08 0.12 -0.06 -0.02 12 1 -0.03 -0.17 0.01 0.12 -0.11 -0.02 0.01 0.07 0.00 13 1 -0.22 0.04 0.04 -0.09 -0.09 0.02 0.00 0.17 0.00 14 1 0.02 -0.06 0.00 -0.03 0.25 0.01 -0.03 -0.07 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.00 -0.22 -0.14 0.04 0.07 0.05 -0.01 19 1 0.01 0.06 0.00 -0.03 -0.10 0.00 0.02 -0.24 -0.01 43 44 45 A A A Frequencies -- 1765.5817 2705.4315 2708.3434 Red. masses -- 9.7955 1.0911 1.0926 Frc consts -- 17.9909 4.7052 4.7219 IR Inten -- 1.0659 27.5222 210.2798 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.18 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.15 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 0.13 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 0.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 -0.12 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.16 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.04 0.02 0.39 -0.14 -0.07 0.73 -0.25 -0.13 8 1 0.04 -0.19 -0.01 0.01 -0.01 0.00 0.02 -0.01 0.00 9 1 0.11 -0.14 -0.02 0.00 0.03 0.00 0.00 0.03 0.00 10 6 -0.18 -0.13 0.03 -0.03 0.03 0.01 -0.06 0.05 0.01 11 6 0.19 -0.11 -0.04 0.05 0.06 -0.01 -0.03 -0.03 0.00 12 1 -0.10 -0.15 0.02 0.00 0.04 0.00 0.00 -0.01 0.00 13 1 -0.03 -0.20 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 14 1 -0.01 -0.13 0.00 0.06 -0.39 -0.02 -0.03 0.23 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.05 -0.02 -0.71 -0.31 0.13 0.37 0.15 -0.07 19 1 0.02 -0.13 0.00 -0.02 -0.19 0.00 -0.03 -0.41 0.00 46 47 48 A A A Frequencies -- 2745.8991 2749.4947 2756.6782 Red. masses -- 1.0696 1.0690 1.0731 Frc consts -- 4.7516 4.7612 4.8046 IR Inten -- 82.8878 32.3651 67.6229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.03 0.01 0.01 -0.04 0.02 0.01 2 6 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.02 -0.01 -0.02 0.00 0.00 0.04 0.02 -0.01 7 1 -0.04 0.01 0.01 -0.04 0.01 0.01 0.04 -0.02 -0.01 8 1 0.37 -0.17 -0.07 0.34 -0.16 -0.06 0.49 -0.23 -0.09 9 1 -0.01 0.53 0.01 -0.01 0.63 0.01 0.01 -0.44 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.59 0.01 0.03 -0.60 -0.01 0.02 -0.41 -0.01 13 1 -0.38 -0.21 0.07 0.27 0.15 -0.05 -0.49 -0.27 0.09 14 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.07 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.02 -0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 19 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 49 50 51 A A A Frequencies -- 2765.1443 2773.0544 2781.2681 Red. masses -- 1.0795 1.0587 1.0584 Frc consts -- 4.8631 4.7967 4.8239 IR Inten -- 223.2909 275.4788 110.5954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.04 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.06 -0.03 -0.01 0.26 -0.12 -0.05 -0.32 0.14 0.06 8 1 0.54 -0.25 -0.10 -0.04 0.02 0.01 0.10 -0.05 -0.02 9 1 0.01 -0.34 0.00 0.00 0.04 0.00 0.00 -0.11 0.00 10 6 -0.01 -0.01 0.00 -0.02 -0.04 0.00 0.03 0.04 0.00 11 6 -0.01 0.01 0.00 0.03 -0.04 -0.01 0.03 -0.03 -0.01 12 1 -0.02 0.32 0.01 0.00 0.06 0.00 0.00 0.10 0.00 13 1 0.52 0.29 -0.10 0.06 0.04 -0.01 0.10 0.05 -0.02 14 1 0.01 -0.14 0.00 -0.05 0.66 0.02 -0.04 0.56 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.04 -0.01 -0.29 -0.15 0.05 -0.28 -0.14 0.05 19 1 0.00 0.13 0.00 0.00 0.59 0.01 0.00 -0.64 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 628.460615975.904206513.47979 X 0.99999 0.00029 -0.00315 Y -0.00028 1.00000 0.00201 Z 0.00315 -0.00201 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13782 0.01449 0.01330 Rotational constants (GHZ): 2.87169 0.30200 0.27708 Zero-point vibrational energy 342366.0 (Joules/Mol) 81.82743 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.65 19.19 24.58 57.15 77.32 (Kelvin) 89.87 103.27 284.37 329.38 497.17 560.93 593.03 608.05 684.12 797.33 848.54 872.35 1017.74 1159.09 1177.20 1204.75 1288.36 1373.77 1378.88 1379.76 1414.28 1429.39 1491.17 1503.54 1581.66 1674.08 1719.14 1823.69 1842.32 1890.23 1912.53 1948.91 1981.69 2037.02 2467.68 2515.58 2516.26 2540.28 3892.51 3896.70 3950.73 3955.90 3966.24 3978.42 3989.80 4001.62 Zero-point correction= 0.130400 (Hartree/Particle) Thermal correction to Energy= 0.143165 Thermal correction to Enthalpy= 0.144109 Thermal correction to Gibbs Free Energy= 0.083562 Sum of electronic and zero-point Energies= 0.114803 Sum of electronic and thermal Energies= 0.127568 Sum of electronic and thermal Enthalpies= 0.128512 Sum of electronic and thermal Free Energies= 0.067965 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.838 41.595 127.433 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 31.570 Vibrational 88.060 35.634 54.597 Vibration 1 0.593 1.987 9.545 Vibration 2 0.593 1.987 7.439 Vibration 3 0.593 1.986 6.947 Vibration 4 0.594 1.981 5.273 Vibration 5 0.596 1.976 4.675 Vibration 6 0.597 1.972 4.378 Vibration 7 0.598 1.967 4.104 Vibration 8 0.637 1.843 2.155 Vibration 9 0.652 1.797 1.887 Vibration 10 0.724 1.584 1.186 Vibration 11 0.758 1.492 1.001 Vibration 12 0.776 1.444 0.919 Vibration 13 0.785 1.421 0.883 Vibration 14 0.832 1.304 0.722 Vibration 15 0.910 1.131 0.536 Vibration 16 0.947 1.054 0.468 Vibration 17 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.366583D-38 -38.435827 -88.501763 Total V=0 0.349963D+22 21.544022 49.606944 Vib (Bot) 0.241860D-52 -52.616435 -121.153819 Vib (Bot) 1 0.448411D+02 1.651676 3.803125 Vib (Bot) 2 0.155318D+02 1.191223 2.742892 Vib (Bot) 3 0.121267D+02 1.083741 2.495406 Vib (Bot) 4 0.520879D+01 0.716737 1.650348 Vib (Bot) 5 0.384538D+01 0.584940 1.346873 Vib (Bot) 6 0.330513D+01 0.519188 1.195475 Vib (Bot) 7 0.287261D+01 0.458277 1.055222 Vib (Bot) 8 0.100973D+01 0.004206 0.009686 Vib (Bot) 9 0.860751D+00 -0.065123 -0.149950 Vib (Bot) 10 0.535469D+00 -0.271265 -0.624612 Vib (Bot) 11 0.460540D+00 -0.336732 -0.775355 Vib (Bot) 12 0.428534D+00 -0.368015 -0.847386 Vib (Bot) 13 0.414649D+00 -0.382319 -0.880322 Vib (Bot) 14 0.353096D+00 -0.452107 -1.041014 Vib (Bot) 15 0.282048D+00 -0.549677 -1.265677 Vib (Bot) 16 0.255846D+00 -0.592021 -1.363178 Vib (Bot) 17 0.244673D+00 -0.611413 -1.407831 Vib (V=0) 0.230895D+08 7.363414 16.954887 Vib (V=0) 1 0.453439D+02 1.656519 3.814275 Vib (V=0) 2 0.160399D+02 1.205201 2.775078 Vib (V=0) 3 0.126370D+02 1.101643 2.536626 Vib (V=0) 4 0.573274D+01 0.758362 1.746193 Vib (V=0) 5 0.437775D+01 0.641251 1.476536 Vib (V=0) 6 0.384273D+01 0.584640 1.346184 Vib (V=0) 7 0.341580D+01 0.533493 1.228412 Vib (V=0) 8 0.162675D+01 0.211320 0.486583 Vib (V=0) 9 0.149544D+01 0.174768 0.402418 Vib (V=0) 10 0.123262D+01 0.090828 0.209139 Vib (V=0) 11 0.117978D+01 0.071800 0.165326 Vib (V=0) 12 0.115851D+01 0.063901 0.147138 Vib (V=0) 13 0.114956D+01 0.060533 0.139383 Vib (V=0) 14 0.111211D+01 0.046147 0.106258 Vib (V=0) 15 0.107407D+01 0.031031 0.071451 Vib (V=0) 16 0.106166D+01 0.025984 0.059830 Vib (V=0) 17 0.105666D+01 0.023933 0.055109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.177049D+07 6.248094 14.386768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000928 -0.000000508 0.000000196 2 6 -0.000000883 0.000000668 -0.000000109 3 6 0.000002057 0.000002554 -0.000001837 4 6 -0.000000681 -0.000001662 0.000001075 5 6 -0.000000758 -0.000000272 0.000000360 6 6 0.000000352 0.000000243 -0.000000136 7 1 0.000000320 -0.000000166 -0.000000199 8 1 -0.000000414 0.000000051 -0.000000309 9 1 0.000000346 -0.000000665 0.000000411 10 6 -0.000002337 -0.000001066 0.000000950 11 6 0.000000883 0.000000148 0.000000696 12 1 0.000000307 0.000000188 -0.000000585 13 1 -0.000000250 0.000000150 0.000000259 14 1 -0.000000446 0.000000276 -0.000000308 15 8 0.000001069 -0.000000561 0.000000606 16 16 0.000001134 0.000000820 0.000000600 17 8 -0.000002062 -0.000000386 -0.000000924 18 1 0.000000404 0.000000190 -0.000000695 19 1 0.000000030 -0.000000001 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002554 RMS 0.000000868 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002520 RMS 0.000000521 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 --- 0.00003 0.00022 0.00058 0.00102 0.00195 Eigenvalues --- 0.00420 0.00574 0.00754 0.00990 0.01743 Eigenvalues --- 0.01949 0.02102 0.02210 0.02283 0.02326 Eigenvalues --- 0.02895 0.03039 0.03301 0.04604 0.05718 Eigenvalues --- 0.08581 0.08869 0.10422 0.10780 0.10939 Eigenvalues --- 0.11128 0.11227 0.12635 0.14614 0.14742 Eigenvalues --- 0.15963 0.16511 0.22037 0.26248 0.26388 Eigenvalues --- 0.26642 0.27403 0.27832 0.27973 0.28061 Eigenvalues --- 0.28171 0.38450 0.38827 0.40929 0.43639 Eigenvalues --- 0.52943 0.56518 0.66333 0.71844 0.75582 Eigenvalues --- 0.76990 Angle between quadratic step and forces= 87.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00135484 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00000 0.00000 0.00000 0.00000 2.54521 R2 2.75541 0.00000 0.00000 0.00000 0.00000 2.75541 R3 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 R4 2.78441 0.00000 0.00000 0.00000 0.00000 2.78441 R5 2.05915 0.00000 0.00000 0.00000 0.00000 2.05916 R6 2.81058 0.00000 0.00000 -0.00001 -0.00001 2.81057 R7 2.53840 0.00000 0.00000 0.00000 0.00000 2.53841 R8 2.78431 0.00000 0.00000 0.00000 0.00000 2.78431 R9 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R10 2.54520 0.00000 0.00000 0.00000 0.00000 2.54520 R11 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R12 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R13 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R14 2.03702 0.00000 0.00000 0.00000 0.00000 2.03702 R15 2.03775 0.00000 0.00000 0.00000 0.00000 2.03775 R16 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R17 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R18 2.65820 0.00000 0.00000 -0.00001 -0.00001 2.65820 R19 4.25339 0.00000 0.00000 -0.00002 -0.00002 4.25336 A1 2.10622 0.00000 0.00000 0.00000 0.00000 2.10621 A2 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A3 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 A4 2.13238 0.00000 0.00000 0.00000 0.00000 2.13238 A5 2.12051 0.00000 0.00000 0.00000 0.00000 2.12050 A6 2.03030 0.00000 0.00000 0.00000 0.00000 2.03030 A7 2.04460 0.00000 0.00000 0.00000 0.00000 2.04460 A8 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A9 2.13963 0.00000 0.00000 0.00000 0.00000 2.13963 A10 2.04474 0.00000 0.00000 0.00000 0.00000 2.04474 A11 2.13960 0.00000 0.00000 0.00000 0.00000 2.13960 A12 2.09885 0.00000 0.00000 0.00000 0.00000 2.09884 A13 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A14 2.03013 0.00000 0.00000 0.00000 0.00000 2.03014 A15 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A16 2.10589 0.00000 0.00000 0.00000 0.00000 2.10589 A17 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A18 2.12980 0.00000 0.00000 0.00000 0.00000 2.12980 A19 2.15110 0.00000 0.00000 -0.00001 -0.00001 2.15109 A20 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A21 1.97504 0.00000 0.00000 0.00001 0.00001 1.97504 A22 2.15733 0.00000 0.00000 0.00000 0.00000 2.15733 A23 2.15245 0.00000 0.00000 0.00000 0.00000 2.15245 A24 1.97341 0.00000 0.00000 0.00000 0.00000 1.97340 A25 2.42077 0.00000 0.00000 0.00001 0.00001 2.42078 A26 2.59575 0.00000 0.00000 0.00096 0.00096 2.59671 A27 2.88416 0.00000 0.00000 0.00116 0.00116 2.88532 D1 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D2 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00039 0.00000 0.00000 0.00001 0.00001 0.00039 D5 0.00289 0.00000 0.00000 -0.00001 -0.00001 0.00287 D6 -3.13948 0.00000 0.00000 -0.00001 -0.00001 -3.13950 D7 -3.13804 0.00000 0.00000 -0.00002 -0.00002 -3.13807 D8 0.00277 0.00000 0.00000 -0.00002 -0.00002 0.00275 D9 -0.00690 0.00000 0.00000 0.00001 0.00001 -0.00689 D10 3.13470 0.00000 0.00000 0.00001 0.00001 3.13471 D11 3.13432 0.00000 0.00000 0.00002 0.00002 3.13433 D12 -0.00726 0.00000 0.00000 0.00001 0.00001 -0.00725 D13 0.00944 0.00000 0.00000 -0.00001 -0.00001 0.00942 D14 -3.13054 0.00000 0.00000 -0.00002 -0.00002 -3.13055 D15 -3.13217 0.00000 0.00000 -0.00001 -0.00001 -3.13218 D16 0.01104 0.00000 0.00000 -0.00001 -0.00001 0.01103 D17 -3.14080 0.00000 0.00000 -0.00001 -0.00001 -3.14080 D18 0.00376 0.00000 0.00000 -0.00001 -0.00001 0.00375 D19 0.00081 0.00000 0.00000 -0.00001 -0.00001 0.00080 D20 -3.13782 0.00000 0.00000 -0.00002 -0.00002 -3.13784 D21 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D22 3.13657 0.00000 0.00000 -0.00001 -0.00001 3.13656 D23 3.13357 0.00000 0.00000 0.00001 0.00001 3.13358 D24 -0.00661 0.00000 0.00000 0.00000 0.00000 -0.00661 D25 3.13835 0.00000 0.00000 0.00002 0.00002 3.13836 D26 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D27 -0.00158 0.00000 0.00000 0.00001 0.00001 -0.00156 D28 -3.14031 0.00000 0.00000 -0.00001 -0.00001 -3.14032 D29 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D30 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14056 D31 3.14032 0.00000 0.00000 0.00002 0.00002 3.14034 D32 -0.00046 0.00000 0.00000 0.00002 0.00002 -0.00044 D33 -1.31372 0.00000 0.00000 0.00097 0.00097 -1.31275 D34 1.83046 0.00000 0.00000 0.00095 0.00095 1.83141 D35 -1.06619 0.00000 0.00000 0.00341 0.00341 -1.06279 D36 -0.98997 0.00000 0.00000 -0.00364 -0.00364 -0.99361 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004786 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-6.252907D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4581 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4873 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3433 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3432 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3469 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0861 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0779 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0783 -DE/DX = 0.0 ! ! R16 R(11,18) 1.0863 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4037 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4067 -DE/DX = 0.0 ! ! R19 R(17,18) 2.2508 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6773 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3005 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1764 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.496 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3276 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1468 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.2616 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.5915 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1549 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.5899 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.2551 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.184 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3181 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4979 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6585 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3129 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0286 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.2489 -DE/DX = 0.0 ! ! A20 A(3,10,19) 123.5897 -DE/DX = 0.0 ! ! A21 A(7,10,19) 113.1612 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.6057 -DE/DX = 0.0 ! ! A23 A(4,11,18) 123.3262 -DE/DX = 0.0 ! ! A24 A(14,11,18) 113.068 -DE/DX = 0.0 ! ! A25 A(15,16,17) 138.6999 -DE/DX = 0.0 ! ! A26 A(16,17,18) 148.7258 -DE/DX = 0.0 ! ! A27 A(11,18,17) 165.2499 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0397 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9379 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.0002 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0222 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1653 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.8792 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7966 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1588 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3956 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.6051 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5831 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.4162 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.5406 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.3666 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.4601 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.6327 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -179.9544 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 0.2155 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 0.0463 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -179.7837 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.3689 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.712 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.5405 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.3786 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 179.8141 -DE/DX = 0.0 ! ! D26 D(3,4,11,18) -0.0221 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.0903 -DE/DX = 0.0 ! ! D28 D(5,4,11,18) -179.9265 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.012 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9413 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.927 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0263 -DE/DX = 0.0 ! ! D33 D(4,11,18,17) -75.2706 -DE/DX = 0.0 ! ! D34 D(14,11,18,17) 104.8777 -DE/DX = 0.0 ! ! D35 D(15,16,17,18) -61.0885 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 16:39:55 2016.