Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11060. 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO 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 2.77643 -1.12243 -0.43087 C 1.60065 -1.54375 0.16002 C 0.64937 -0.59501 0.62917 C 0.93743 0.78244 0.49632 C 2.15272 1.19605 -0.10823 C 3.05914 0.25741 -0.56752 H -1.13615 -0.52073 1.87808 H 3.49822 -1.84936 -0.80338 H 1.38156 -2.6051 0.26094 C -0.69247 -0.99869 1.00285 C -0.17797 1.71123 0.71328 H 2.35619 2.26036 -0.22177 H 3.9887 0.56603 -1.04093 H -0.0198 2.75455 0.42487 O -1.28073 1.25748 -0.41347 S -1.8889 -0.19901 -0.53603 O -3.20595 -0.63466 -0.13799 H -0.7523 1.61428 1.63983 H -0.88995 -2.06748 1.05586 Add virtual bond connecting atoms O15 and C11 Dist= 3.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 estimate D2E/DX2 ! ! R2 R(1,6) 1.4151 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4231 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4135 estimate D2E/DX2 ! ! R7 R(3,10) 1.4502 estimate D2E/DX2 ! ! R8 R(4,5) 1.419 estimate D2E/DX2 ! ! R9 R(4,11) 1.4676 estimate D2E/DX2 ! ! R10 R(5,6) 1.3833 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0879 estimate D2E/DX2 ! ! R13 R(7,10) 1.0915 estimate D2E/DX2 ! ! R14 R(10,19) 1.0882 estimate D2E/DX2 ! ! R15 R(11,14) 1.0939 estimate D2E/DX2 ! ! R16 R(11,15) 1.6406 estimate D2E/DX2 ! ! R17 R(11,18) 1.0944 estimate D2E/DX2 ! ! R18 R(15,16) 1.5831 estimate D2E/DX2 ! ! R19 R(16,17) 1.4432 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.5722 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.4166 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.0105 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4335 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.5497 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.0111 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.8464 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.19 estimate D2E/DX2 ! ! A9 A(4,3,10) 118.9499 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9097 estimate D2E/DX2 ! ! A11 A(3,4,11) 116.6117 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.9671 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.3222 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.281 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.3888 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9112 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.298 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.7896 estimate D2E/DX2 ! ! A19 A(3,10,7) 117.4409 estimate D2E/DX2 ! ! A20 A(3,10,19) 116.9926 estimate D2E/DX2 ! ! A21 A(7,10,19) 108.4982 estimate D2E/DX2 ! ! A22 A(4,11,14) 117.0464 estimate D2E/DX2 ! ! A23 A(4,11,15) 103.5502 estimate D2E/DX2 ! ! A24 A(4,11,18) 117.9003 estimate D2E/DX2 ! ! A25 A(14,11,15) 100.364 estimate D2E/DX2 ! ! A26 A(14,11,18) 112.5549 estimate D2E/DX2 ! ! A27 A(15,11,18) 101.7832 estimate D2E/DX2 ! ! A28 A(11,15,16) 124.4612 estimate D2E/DX2 ! ! A29 A(15,16,17) 127.3685 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.6005 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7262 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.0955 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0301 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0684 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6686 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.6319 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0317 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.8583 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 167.5034 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9973 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -11.6356 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.5947 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 166.8501 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -168.0311 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -1.7757 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 140.9232 estimate D2E/DX2 ! ! D18 D(2,3,10,19) 9.1878 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -50.7268 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 177.5377 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0773 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 178.8974 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -165.5763 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 13.3983 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -168.3762 estimate D2E/DX2 ! ! D26 D(3,4,11,15) -59.0577 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 52.3679 estimate D2E/DX2 ! ! D28 D(5,4,11,14) -2.4259 estimate D2E/DX2 ! ! D29 D(5,4,11,15) 106.8926 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -141.6819 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.194 estimate D2E/DX2 ! ! D32 D(4,5,6,13) 179.4001 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.1572 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.4369 estimate D2E/DX2 ! ! D35 D(4,11,15,16) 57.1922 estimate D2E/DX2 ! ! D36 D(14,11,15,16) 178.4953 estimate D2E/DX2 ! ! D37 D(18,11,15,16) -65.6255 estimate D2E/DX2 ! ! D38 D(11,15,16,17) 104.4981 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776425 -1.122432 -0.430873 2 6 0 1.600651 -1.543747 0.160022 3 6 0 0.649368 -0.595006 0.629172 4 6 0 0.937430 0.782438 0.496323 5 6 0 2.152717 1.196050 -0.108231 6 6 0 3.059138 0.257408 -0.567523 7 1 0 -1.136146 -0.520726 1.878080 8 1 0 3.498215 -1.849356 -0.803384 9 1 0 1.381560 -2.605098 0.260937 10 6 0 -0.692468 -0.998694 1.002847 11 6 0 -0.177971 1.711232 0.713281 12 1 0 2.356194 2.260357 -0.221773 13 1 0 3.988702 0.566027 -1.040932 14 1 0 -0.019796 2.754548 0.424874 15 8 0 -1.280730 1.257484 -0.413467 16 16 0 -1.888896 -0.199011 -0.536034 17 8 0 -3.205946 -0.634658 -0.137992 18 1 0 -0.752295 1.614282 1.639829 19 1 0 -0.889948 -2.067477 1.055856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381705 0.000000 3 C 2.434388 1.423078 0.000000 4 C 2.805374 2.442150 1.413499 0.000000 5 C 2.422492 2.807708 2.451877 1.418972 0.000000 6 C 1.415118 2.429129 2.822354 2.430858 1.383328 7 H 4.582742 3.389447 2.180218 2.811976 4.208250 8 H 1.090029 2.149953 3.426593 3.895279 3.401191 9 H 2.150011 1.088417 2.170754 3.424625 3.896113 10 C 3.755540 2.503164 1.450214 2.466894 3.761180 11 C 4.250552 3.750264 2.451591 1.467600 2.524362 12 H 3.415198 3.897155 3.433724 2.170898 1.089516 13 H 2.166260 3.405323 3.910038 3.423485 2.153532 14 H 4.856143 4.601232 3.421846 2.193309 2.726340 15 O 4.703702 4.059328 2.871253 2.444099 3.447536 16 S 4.756993 3.803912 2.820869 3.164984 4.296958 17 O 6.009365 4.900881 3.931101 4.424713 5.662830 18 H 4.922324 4.207057 2.804824 2.203348 3.416098 19 H 4.067648 2.698128 2.172493 3.431385 4.611238 6 7 8 9 10 6 C 0.000000 7 H 4.918015 0.000000 8 H 2.164919 5.516594 0.000000 9 H 3.419730 3.646725 2.486796 0.000000 10 C 4.256572 1.091484 4.641974 2.726272 0.000000 11 C 3.772657 2.693788 5.337828 4.611665 2.773491 12 H 2.150692 4.933583 4.304907 4.985536 4.627683 13 H 1.087865 5.997144 2.476102 4.306749 5.342166 14 H 4.086612 3.753061 5.922917 5.542245 3.856600 15 O 4.456270 2.904156 5.713388 4.739425 2.728065 16 S 4.969140 2.549133 5.640574 4.137668 2.106914 17 O 6.342835 2.891643 6.845730 5.008691 2.784171 18 H 4.608745 2.182284 6.002742 4.925226 2.690162 19 H 4.861659 1.768927 4.770778 2.465904 1.088166 11 12 13 14 15 11 C 0.000000 12 H 2.756421 0.000000 13 H 4.663681 2.491357 0.000000 14 H 1.093941 2.511515 4.796485 0.000000 15 O 1.640587 3.777528 5.351517 2.129312 0.000000 16 S 2.852557 4.916100 5.948644 3.624968 1.583119 17 O 3.923837 6.271007 7.349823 4.685626 2.713401 18 H 1.094412 3.680445 5.546384 1.820131 2.150017 19 H 3.860429 5.558770 5.927317 4.940367 3.656089 16 17 18 19 16 S 0.000000 17 O 1.443207 0.000000 18 H 3.051929 3.773431 0.000000 19 H 2.650128 2.973565 3.730325 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 2.739720 -1.112212 -0.411622 2 6 0 1.556829 -1.539514 0.160470 3 6 0 0.595294 -0.595604 0.618329 4 6 0 0.880352 0.783256 0.493960 5 6 0 2.102982 1.203038 -0.091227 6 6 0 3.019477 0.269037 -0.539865 7 1 0 -1.208804 -0.531511 1.840814 8 1 0 3.469559 -1.835419 -0.775586 9 1 0 1.340073 -2.601941 0.254894 10 6 0 -0.750481 -1.005195 0.970814 11 6 0 -0.241469 1.707419 0.697159 12 1 0 2.304302 2.268405 -0.198499 13 1 0 3.954848 0.582409 -0.998482 14 1 0 -0.082776 2.752175 0.414305 15 8 0 -1.325758 1.253256 -0.447210 16 16 0 -1.926810 -0.204998 -0.583219 17 8 0 -3.248049 -0.646536 -0.206099 18 1 0 -0.829122 1.605569 1.614780 19 1 0 -0.944890 -2.074830 1.017636 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1228650 0.7115675 0.6015214 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0010158094 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) = -0.410773019501E-01 A.U. after 22 cycles NFock= 21 Conv=0.69D-08 -V/T= 0.9988 ********************************************************************** 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 -- -1.14570 -1.11014 -1.06034 -1.00058 -0.98636 Alpha occ. eigenvalues -- -0.90636 -0.86201 -0.78955 -0.77695 -0.71934 Alpha occ. eigenvalues -- -0.63999 -0.61449 -0.60451 -0.58479 -0.55584 Alpha occ. eigenvalues -- -0.53993 -0.52980 -0.51488 -0.50890 -0.49240 Alpha occ. eigenvalues -- -0.47888 -0.47099 -0.45722 -0.44401 -0.42029 Alpha occ. eigenvalues -- -0.40114 -0.36667 -0.35388 -0.31332 Alpha virt. eigenvalues -- -0.02091 -0.01260 0.00672 0.02403 0.05188 Alpha virt. eigenvalues -- 0.08307 0.10109 0.13054 0.14184 0.16457 Alpha virt. eigenvalues -- 0.16682 0.17012 0.17242 0.18026 0.19041 Alpha virt. eigenvalues -- 0.19385 0.19899 0.20640 0.20755 0.21635 Alpha virt. eigenvalues -- 0.22124 0.22245 0.23373 0.23680 0.24640 Alpha virt. eigenvalues -- 0.25554 0.26319 0.29079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.075959 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.240014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.850830 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165589 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.077424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206246 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 0.824530 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857448 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841277 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.577963 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.967878 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856560 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 0.846629 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854791 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.596603 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.825463 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645479 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864552 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 0.824766 Mulliken charges: 1 1 C -0.075959 2 C -0.240014 3 C 0.149170 4 C -0.165589 5 C -0.077424 6 C -0.206246 7 H 0.175470 8 H 0.142552 9 H 0.158723 10 C -0.577963 11 C 0.032122 12 H 0.143440 13 H 0.153371 14 H 0.145209 15 O -0.596603 16 S 1.174537 17 O -0.645479 18 H 0.135448 19 H 0.175234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066593 2 C -0.081291 3 C 0.149170 4 C -0.165589 5 C 0.066017 6 C -0.052875 10 C -0.227260 11 C 0.312779 15 O -0.596603 16 S 1.174537 17 O -0.645479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2355 Y= 0.8994 Z= 0.1528 Tot= 3.3617 N-N= 3.400010158094D+02 E-N=-6.084822878317D+02 KE=-3.430332875596D+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 0.002482393 0.002781298 0.000686985 2 6 -0.002316018 0.001321684 0.003641417 3 6 0.001086971 -0.001002470 -0.008420143 4 6 -0.000778397 -0.003493229 -0.008747357 5 6 -0.004272981 0.000081092 0.004271713 6 6 0.000397191 -0.003079280 0.001983087 7 1 0.001073402 -0.001005631 0.000604317 8 1 -0.000142133 -0.000058652 0.000006934 9 1 0.000035004 0.000052018 0.000073362 10 6 -0.020470547 0.008954350 -0.023204263 11 6 -0.035662221 -0.011983313 -0.031135846 12 1 -0.000256817 -0.000058961 0.000158501 13 1 -0.000154176 0.000224099 0.000082855 14 1 -0.001477923 -0.000598728 -0.001653578 15 8 0.033289207 0.024334994 0.032037013 16 16 0.026349316 -0.022209424 0.027060977 17 8 0.000337064 0.004593444 0.003669144 18 1 0.001435469 0.000710313 0.000504356 19 1 -0.000954804 0.000436397 -0.001619474 ------------------------------------------------------------------- Cartesian Forces: Max 0.035662221 RMS 0.012114614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.131604967 RMS 0.023308436 Search for a local minimum. Step number 1 out of a maximum of 96 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 0.01195 0.01425 0.01720 0.01808 Eigenvalues --- 0.01863 0.01990 0.02001 0.02069 0.02101 Eigenvalues --- 0.02142 0.02205 0.02842 0.03768 0.05976 Eigenvalues --- 0.07357 0.11655 0.13240 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21186 Eigenvalues --- 0.22000 0.22004 0.22405 0.24040 0.24206 Eigenvalues --- 0.24580 0.25000 0.25000 0.34308 0.34361 Eigenvalues --- 0.34642 0.34809 0.34869 0.34996 0.35025 Eigenvalues --- 0.35060 0.36029 0.38217 0.39787 0.40007 Eigenvalues --- 0.42570 0.43338 0.46972 0.48181 0.54626 Eigenvalues --- 0.99038 RFO step: Lambda=-1.48266762D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.26304914 RMS(Int)= 0.01590543 Iteration 2 RMS(Cart)= 0.04827226 RMS(Int)= 0.00103731 Iteration 3 RMS(Cart)= 0.00151226 RMS(Int)= 0.00081831 Iteration 4 RMS(Cart)= 0.00000216 RMS(Int)= 0.00081831 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61104 0.00303 0.00000 0.00283 0.00286 2.61391 R2 2.67419 0.00094 0.00000 0.00108 0.00108 2.67527 R3 2.05986 -0.00006 0.00000 -0.00007 -0.00007 2.05979 R4 2.68923 -0.00461 0.00000 -0.00459 -0.00455 2.68467 R5 2.05681 -0.00005 0.00000 -0.00006 -0.00006 2.05675 R6 2.67113 -0.01085 0.00000 -0.01065 -0.01066 2.66047 R7 2.74051 0.01026 0.00000 0.01089 0.01089 2.75140 R8 2.68147 -0.00774 0.00000 -0.00775 -0.00778 2.67369 R9 2.77336 -0.01720 0.00000 -0.01906 -0.01906 2.75430 R10 2.61411 0.00186 0.00000 0.00166 0.00163 2.61574 R11 2.05889 -0.00012 0.00000 -0.00014 -0.00014 2.05875 R12 2.05577 -0.00010 0.00000 -0.00012 -0.00012 2.05565 R13 2.06261 -0.00039 0.00000 -0.00045 -0.00045 2.06216 R14 2.05634 -0.00033 0.00000 -0.00038 -0.00038 2.05596 R15 2.06725 -0.00035 0.00000 -0.00040 -0.00040 2.06685 R16 3.10026 -0.08528 0.00000 -0.13343 -0.13343 2.96683 R17 2.06814 -0.00039 0.00000 -0.00045 -0.00045 2.06769 R18 2.99166 0.00358 0.00000 0.00290 0.00290 2.99456 R19 2.72727 -0.00068 0.00000 -0.00034 -0.00034 2.72693 A1 2.10438 0.00029 0.00000 0.00149 0.00144 2.10582 A2 2.10167 -0.00028 0.00000 -0.00102 -0.00104 2.10063 A3 2.07713 -0.00003 0.00000 -0.00055 -0.00057 2.07655 A4 2.10196 -0.00472 0.00000 -0.00648 -0.00648 2.09548 A5 2.10399 0.00227 0.00000 0.00304 0.00302 2.10701 A6 2.07714 0.00242 0.00000 0.00331 0.00329 2.08042 A7 2.07426 0.00278 0.00000 0.00298 0.00275 2.07701 A8 2.11516 0.01244 0.00000 0.01617 0.01599 2.13116 A9 2.07607 -0.01702 0.00000 -0.02551 -0.02565 2.05042 A10 2.09282 0.00647 0.00000 0.00817 0.00810 2.10091 A11 2.03526 -0.04562 0.00000 -0.06661 -0.06648 1.96878 A12 2.12873 0.03772 0.00000 0.05335 0.05313 2.18186 A13 2.10002 -0.00516 0.00000 -0.00756 -0.00771 2.09231 A14 2.08185 0.00232 0.00000 0.00335 0.00336 2.08521 A15 2.10118 0.00291 0.00000 0.00447 0.00449 2.10567 A16 2.09284 0.00033 0.00000 0.00132 0.00123 2.09408 A17 2.08214 0.00009 0.00000 -0.00019 -0.00015 2.08200 A18 2.10818 -0.00043 0.00000 -0.00114 -0.00110 2.10708 A19 2.04973 -0.00088 0.00000 -0.00152 -0.00152 2.04821 A20 2.04191 0.00114 0.00000 0.00217 0.00217 2.04408 A21 1.89365 0.00000 0.00000 0.00011 0.00011 1.89376 A22 2.04285 0.01764 0.00000 0.03922 0.04068 2.08353 A23 1.80729 -0.07643 0.00000 -0.12089 -0.12158 1.68571 A24 2.05775 0.00566 0.00000 -0.00116 -0.00469 2.05306 A25 1.75168 0.05333 0.00000 0.10060 0.10202 1.85370 A26 1.96445 -0.00504 0.00000 0.00059 0.00025 1.96470 A27 1.77645 0.00033 0.00000 -0.02965 -0.03245 1.74400 A28 2.17226 -0.13160 0.00000 -0.18619 -0.18619 1.98606 A29 2.22300 -0.01450 0.00000 -0.02051 -0.02051 2.20249 D1 0.01048 -0.00472 0.00000 -0.01397 -0.01408 -0.00360 D2 3.13681 -0.00738 0.00000 -0.02417 -0.02416 3.11266 D3 -3.12581 0.00012 0.00000 0.00155 0.00144 -3.12437 D4 0.00052 -0.00254 0.00000 -0.00865 -0.00864 -0.00811 D5 -0.00119 0.00292 0.00000 0.01051 0.01041 0.00921 D6 -3.13581 0.00406 0.00000 0.01237 0.01237 -3.12343 D7 3.13517 -0.00185 0.00000 -0.00479 -0.00490 3.13027 D8 0.00055 -0.00071 0.00000 -0.00294 -0.00293 -0.00238 D9 -0.01498 -0.00160 0.00000 -0.00793 -0.00763 -0.02261 D10 2.92349 -0.01383 0.00000 -0.04699 -0.04704 2.87645 D11 -3.14155 0.00102 0.00000 0.00211 0.00230 -3.13925 D12 -0.20308 -0.01121 0.00000 -0.03694 -0.03711 -0.24019 D13 0.01038 0.00964 0.00000 0.03311 0.03308 0.04346 D14 2.91208 0.00839 0.00000 0.01762 0.01850 2.93059 D15 -2.93270 0.01817 0.00000 0.06645 0.06593 -2.86676 D16 -0.03099 0.01693 0.00000 0.05095 0.05135 0.02036 D17 2.45957 0.00364 0.00000 0.01316 0.01308 2.47266 D18 0.16036 0.00333 0.00000 0.01222 0.01214 0.17250 D19 -0.88535 -0.00635 0.00000 -0.02269 -0.02262 -0.90797 D20 3.09862 -0.00666 0.00000 -0.02363 -0.02356 3.07506 D21 -0.00135 -0.01147 0.00000 -0.03689 -0.03692 -0.03827 D22 3.12235 -0.00679 0.00000 -0.01998 -0.02013 3.10222 D23 -2.88985 0.00184 0.00000 -0.00327 -0.00275 -2.89260 D24 0.23385 0.00653 0.00000 0.01365 0.01404 0.24789 D25 -2.93872 0.02850 0.00000 0.09864 0.09922 -2.83950 D26 -1.03075 0.05256 0.00000 0.16118 0.15991 -0.87084 D27 0.91399 0.00490 0.00000 0.04416 0.04509 0.95908 D28 -0.04234 0.02227 0.00000 0.07564 0.07606 0.03372 D29 1.86563 0.04633 0.00000 0.13817 0.13675 2.00237 D30 -2.47282 -0.00133 0.00000 0.02115 0.02193 -2.45088 D31 -0.00339 0.00517 0.00000 0.01496 0.01503 0.01165 D32 3.13112 0.00402 0.00000 0.01309 0.01304 -3.13902 D33 -3.12688 0.00044 0.00000 -0.00212 -0.00195 -3.12883 D34 0.00763 -0.00071 0.00000 -0.00400 -0.00394 0.00369 D35 0.99819 -0.01350 0.00000 -0.03800 -0.03401 0.96418 D36 3.11533 -0.00086 0.00000 0.00072 -0.00060 3.11473 D37 -1.14538 0.01096 0.00000 0.02457 0.02191 -1.12347 D38 1.82384 -0.00528 0.00000 -0.01685 -0.01685 1.80699 Item Value Threshold Converged? Maximum Force 0.131605 0.000450 NO RMS Force 0.023308 0.000300 NO Maximum Displacement 1.190220 0.001800 NO RMS Displacement 0.299929 0.001200 NO Predicted change in Energy=-7.259808D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.697741 -1.126680 -0.431779 2 6 0 1.464074 -1.501303 0.069239 3 6 0 0.547391 -0.512321 0.516346 4 6 0 0.926575 0.842574 0.465824 5 6 0 2.181191 1.214767 -0.071972 6 6 0 3.060529 0.239514 -0.509726 7 1 0 -1.339993 -0.332407 1.600871 8 1 0 3.398387 -1.880428 -0.791010 9 1 0 1.173403 -2.549553 0.104825 10 6 0 -0.859920 -0.808097 0.744092 11 6 0 -0.192237 1.750796 0.684323 12 1 0 2.444423 2.269873 -0.137881 13 1 0 4.029585 0.510048 -0.923319 14 1 0 -0.095847 2.800632 0.393127 15 8 0 -1.163826 1.093922 -0.359404 16 16 0 -1.401330 -0.455201 -0.125016 17 8 0 -2.576109 -1.058805 0.456266 18 1 0 -0.780621 1.620636 1.597605 19 1 0 -1.157211 -1.854347 0.718603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383219 0.000000 3 C 2.429071 1.420668 0.000000 4 C 2.796548 2.437199 1.407861 0.000000 5 C 2.424594 2.812691 2.449133 1.414854 0.000000 6 C 1.415690 2.431936 2.816726 2.422631 1.384190 7 H 4.589753 3.402206 2.184212 2.793966 4.194149 8 H 1.089995 2.150658 3.421853 3.886416 3.402766 9 H 2.153165 1.088386 2.170612 3.420200 3.900897 10 C 3.760469 2.517322 1.455979 2.448206 3.742499 11 C 4.228182 3.701059 2.386831 1.457514 2.548032 12 H 3.418643 3.902019 3.430357 2.169218 1.089442 13 H 2.166632 3.407719 3.904299 3.415986 2.153597 14 H 4.889620 4.587472 3.377069 2.210119 2.813571 15 O 4.455111 3.718170 2.505039 2.261405 3.359517 16 S 4.165018 3.056568 2.052345 2.729918 3.952982 17 O 5.348526 4.082729 3.171514 3.985489 5.299062 18 H 4.874951 4.137760 2.735368 2.191079 3.424113 19 H 4.088220 2.723500 2.178901 3.417520 4.603194 6 7 8 9 10 6 C 0.000000 7 H 4.913890 0.000000 8 H 2.165046 5.528989 0.000000 9 H 3.423129 3.670293 2.490141 0.000000 10 C 4.247290 1.091247 4.651840 2.752405 0.000000 11 C 3.780239 2.548949 5.315541 4.549042 2.645242 12 H 2.154115 4.910899 4.308321 4.990117 4.601137 13 H 1.087803 5.992798 2.475943 4.309990 5.331512 14 H 4.163794 3.580850 5.960216 5.506232 3.705390 15 O 4.312515 2.430664 5.463226 4.353511 2.219852 16 S 4.531978 1.731336 5.050951 3.326919 1.083056 17 O 5.864338 1.834599 6.158358 4.050269 1.758124 18 H 4.593776 2.031572 5.952062 4.841185 2.575561 19 H 4.866455 1.768645 4.799280 2.508346 1.087966 11 12 13 14 15 11 C 0.000000 12 H 2.810237 0.000000 13 H 4.684842 2.495323 0.000000 14 H 1.093729 2.648895 4.898876 0.000000 15 O 1.569979 3.801499 5.256465 2.149358 0.000000 16 S 2.642604 4.713387 5.573494 3.545872 1.584654 17 O 3.691708 6.053003 6.928184 4.588130 2.700758 18 H 1.094176 3.719453 5.543153 1.819911 2.062561 19 H 3.732212 5.542069 5.932042 4.785526 3.139178 16 17 18 19 16 S 0.000000 17 O 1.443028 0.000000 18 H 2.767996 3.421379 0.000000 19 H 1.651937 1.647719 3.604160 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 2.481303 -1.289593 -0.179852 2 6 0 1.168748 -1.535473 0.180759 3 6 0 0.294187 -0.452736 0.465579 4 6 0 0.792538 0.862399 0.401255 5 6 0 2.130006 1.102137 0.006896 6 6 0 2.967700 0.036585 -0.273905 7 1 0 -1.686791 -0.061824 1.298464 8 1 0 3.152036 -2.115981 -0.414987 9 1 0 0.786270 -2.553373 0.227388 10 6 0 -1.150552 -0.621340 0.530212 11 6 0 -0.261544 1.868334 0.438056 12 1 0 2.489571 2.127385 -0.073503 13 1 0 3.999068 0.204992 -0.575957 14 1 0 -0.040464 2.889257 0.113892 15 8 0 -1.154325 1.234830 -0.687310 16 16 0 -1.551385 -0.274800 -0.414379 17 8 0 -2.835130 -0.748849 0.043447 18 1 0 -0.964114 1.836736 1.276280 19 1 0 -1.532090 -1.640104 0.515390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3426518 0.8857345 0.6938845 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 356.4323289641 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998169 0.050452 0.024960 0.022145 Ang= 6.94 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) = 0.711165089396 A.U. after 22 cycles NFock= 21 Conv=0.73D-08 -V/T= 1.0204 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 0.007470419 0.007536778 -0.001900879 2 6 -0.009963583 0.002951341 0.008729622 3 6 0.152789664 -0.009922326 0.016734309 4 6 0.026908567 -0.001495040 -0.005797703 5 6 -0.006607208 0.001976786 0.009925661 6 6 -0.000296229 -0.010776800 0.001384691 7 1 0.001987121 0.013576245 0.117325047 8 1 -0.000188058 -0.000224600 0.000285226 9 1 0.000939896 -0.000893257 0.000369914 10 6 0.725479665 -0.344818093 0.912810822 11 6 -0.041583234 0.007925739 -0.022199025 12 1 -0.000773950 0.000181241 -0.000105882 13 1 0.000545664 0.000406484 -0.000630808 14 1 -0.000096717 -0.002735945 -0.001041003 15 8 0.009661764 0.081881515 0.001602342 16 16 -0.633074944 0.399899997 -1.083642711 17 8 -0.259338058 -0.029894813 -0.013452754 18 1 0.005990287 0.009126031 0.009014718 19 1 0.020148933 -0.124701280 0.050588413 ------------------------------------------------------------------- Cartesian Forces: Max 1.083642711 RMS 0.242377648 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 4.442208048 RMS 0.835820734 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 7.52D-01 DEPred=-7.26D-02 R=-1.04D+01 Trust test=-1.04D+01 RLast= 4.14D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77411. Iteration 1 RMS(Cart)= 0.20289876 RMS(Int)= 0.01034402 Iteration 2 RMS(Cart)= 0.03495358 RMS(Int)= 0.00025931 Iteration 3 RMS(Cart)= 0.00055005 RMS(Int)= 0.00014208 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00014208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61391 -0.09888 -0.00222 0.00000 -0.00222 2.61168 R2 2.67527 -0.18115 -0.00084 0.00000 -0.00084 2.67443 R3 2.05979 -0.00006 0.00005 0.00000 0.00005 2.05984 R4 2.68467 0.06232 0.00352 0.00000 0.00352 2.68819 R5 2.05675 0.00062 0.00004 0.00000 0.00004 2.05680 R6 2.66047 0.41461 0.00825 0.00000 0.00825 2.66872 R7 2.75140 -0.46095 -0.00843 0.00000 -0.00843 2.74297 R8 2.67369 0.09687 0.00602 0.00000 0.00603 2.67972 R9 2.75430 0.82915 0.01475 0.00000 0.01475 2.76906 R10 2.61574 -0.06638 -0.00126 0.00000 -0.00126 2.61448 R11 2.05875 -0.00001 0.00011 0.00000 0.00011 2.05885 R12 2.05565 0.00083 0.00009 0.00000 0.00009 2.05574 R13 2.06216 0.09716 0.00035 0.00000 0.00035 2.06250 R14 2.05596 0.11323 0.00029 0.00000 0.00029 2.05625 R15 2.06685 -0.00236 0.00031 0.00000 0.00031 2.06716 R16 2.96683 1.08551 0.10329 0.00000 0.10329 3.07012 R17 2.06769 0.00322 0.00035 0.00000 0.00035 2.06804 R18 2.99456 -0.39023 -0.00225 0.00000 -0.00225 2.99232 R19 2.72693 0.21821 0.00026 0.00000 0.00026 2.72719 A1 2.10582 -0.04633 -0.00112 0.00000 -0.00111 2.10472 A2 2.10063 0.02324 0.00080 0.00000 0.00081 2.10144 A3 2.07655 0.02655 0.00044 0.00000 0.00045 2.07700 A4 2.09548 0.19720 0.00502 0.00000 0.00502 2.10050 A5 2.10701 -0.09179 -0.00234 0.00000 -0.00233 2.10467 A6 2.08042 -0.10256 -0.00255 0.00000 -0.00254 2.07788 A7 2.07701 -0.09039 -0.00213 0.00000 -0.00209 2.07492 A8 2.13116 -0.51547 -0.01238 0.00000 -0.01235 2.11881 A9 2.05042 0.70852 0.01985 0.00000 0.01988 2.07030 A10 2.10091 -0.29166 -0.00627 0.00000 -0.00625 2.09466 A11 1.96878 2.14140 0.05146 0.00000 0.05144 2.02022 A12 2.18186 -1.76506 -0.04113 0.00000 -0.04110 2.14077 A13 2.09231 0.26326 0.00597 0.00000 0.00600 2.09830 A14 2.08521 -0.13245 -0.00260 0.00000 -0.00260 2.08260 A15 2.10567 -0.13093 -0.00347 0.00000 -0.00348 2.10219 A16 2.09408 -0.01755 -0.00095 0.00000 -0.00094 2.09314 A17 2.08200 0.01000 0.00011 0.00000 0.00011 2.08210 A18 2.10708 0.00807 0.00085 0.00000 0.00084 2.10792 A19 2.04821 -0.05833 0.00118 0.00000 0.00118 2.04939 A20 2.04408 -0.07380 -0.00168 0.00000 -0.00168 2.04240 A21 1.89376 0.01900 -0.00009 0.00000 -0.00009 1.89368 A22 2.08353 -0.80194 -0.03149 0.00000 -0.03177 2.05176 A23 1.68571 3.19003 0.09411 0.00000 0.09427 1.77999 A24 2.05306 -0.05972 0.00363 0.00000 0.00427 2.05732 A25 1.85370 -2.28918 -0.07897 0.00000 -0.07924 1.77446 A26 1.96470 0.20499 -0.00019 0.00000 -0.00015 1.96455 A27 1.74400 0.08539 0.02512 0.00000 0.02562 1.76962 A28 1.98606 4.44221 0.14413 0.00000 0.14413 2.13020 A29 2.20249 -0.21204 0.01588 0.00000 0.01588 2.21837 D1 -0.00360 0.18492 0.01090 0.00000 0.01092 0.00732 D2 3.11266 0.31523 0.01870 0.00000 0.01870 3.13135 D3 -3.12437 -0.01074 -0.00111 0.00000 -0.00109 -3.12546 D4 -0.00811 0.11957 0.00669 0.00000 0.00669 -0.00143 D5 0.00921 -0.10512 -0.00805 0.00000 -0.00804 0.00118 D6 -3.12343 -0.17057 -0.00958 0.00000 -0.00958 -3.13302 D7 3.13027 0.08785 0.00379 0.00000 0.00381 3.13408 D8 -0.00238 0.02239 0.00227 0.00000 0.00227 -0.00011 D9 -0.02261 0.04890 0.00590 0.00000 0.00585 -0.01676 D10 2.87645 0.64589 0.03641 0.00000 0.03642 2.91287 D11 -3.13925 -0.07950 -0.00178 0.00000 -0.00181 -3.14106 D12 -0.24019 0.51749 0.02873 0.00000 0.02876 -0.21143 D13 0.04346 -0.37117 -0.02561 0.00000 -0.02561 0.01786 D14 2.93059 -0.28945 -0.01432 0.00000 -0.01448 2.91611 D15 -2.86676 -0.77662 -0.05104 0.00000 -0.05095 -2.91771 D16 0.02036 -0.69491 -0.03975 0.00000 -0.03982 -0.01946 D17 2.47266 -0.30150 -0.01013 0.00000 -0.01011 2.46254 D18 0.17250 -0.18005 -0.00940 0.00000 -0.00939 0.16311 D19 -0.90797 0.18451 0.01751 0.00000 0.01749 -0.89047 D20 3.07506 0.30596 0.01823 0.00000 0.01822 3.09328 D21 -0.03827 0.44539 0.02858 0.00000 0.02859 -0.00968 D22 3.10222 0.31871 0.01558 0.00000 0.01561 3.11783 D23 -2.89260 -0.27868 0.00213 0.00000 0.00204 -2.89056 D24 0.24789 -0.40536 -0.01087 0.00000 -0.01094 0.23695 D25 -2.83950 -1.15365 -0.07680 0.00000 -0.07691 -2.91641 D26 -0.87084 -2.09551 -0.12378 0.00000 -0.12359 -0.99443 D27 0.95908 -0.18684 -0.03491 0.00000 -0.03504 0.92404 D28 0.03372 -0.77423 -0.05888 0.00000 -0.05895 -0.02523 D29 2.00237 -1.71609 -0.10586 0.00000 -0.10563 1.89674 D30 -2.45088 0.19258 -0.01698 0.00000 -0.01709 -2.46797 D31 0.01165 -0.20391 -0.01164 0.00000 -0.01165 0.00000 D32 -3.13902 -0.13749 -0.01009 0.00000 -0.01009 3.13408 D33 -3.12883 -0.07572 0.00151 0.00000 0.00148 -3.12735 D34 0.00369 -0.00930 0.00305 0.00000 0.00304 0.00673 D35 0.96418 0.55781 0.02633 0.00000 0.02565 0.98983 D36 3.11473 0.28013 0.00047 0.00000 0.00070 3.11542 D37 -1.12347 -0.25109 -0.01696 0.00000 -0.01651 -1.13998 D38 1.80699 0.26652 0.01304 0.00000 0.01304 1.82003 Item Value Threshold Converged? Maximum Force 4.442208 0.000450 NO RMS Force 0.835821 0.000300 NO Maximum Displacement 0.937583 0.001800 NO RMS Displacement 0.231922 0.001200 NO Predicted change in Energy=-6.076281D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.758382 -1.123296 -0.432227 2 6 0 1.568477 -1.533507 0.138648 3 6 0 0.626174 -0.574639 0.603656 4 6 0 0.937314 0.798200 0.490137 5 6 0 2.162270 1.201521 -0.099497 6 6 0 3.061371 0.253686 -0.554875 7 1 0 -1.184015 -0.476654 1.816462 8 1 0 3.474419 -1.857024 -0.802471 9 1 0 1.331296 -2.592299 0.224332 10 6 0 -0.732880 -0.953641 0.944578 11 6 0 -0.177329 1.723805 0.709207 12 1 0 2.380980 2.263941 -0.201664 13 1 0 4.000561 0.553145 -1.014948 14 1 0 -0.031359 2.768931 0.421098 15 8 0 -1.253724 1.224318 -0.400446 16 16 0 -1.783392 -0.267253 -0.445550 17 8 0 -3.072256 -0.747023 -0.008081 18 1 0 -0.754943 1.619648 1.632860 19 1 0 -0.955140 -2.018239 0.979794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382044 0.000000 3 C 2.433184 1.422531 0.000000 4 C 2.803424 2.441059 1.412226 0.000000 5 C 2.422980 2.808858 2.451277 1.418045 0.000000 6 C 1.415247 2.429767 2.821081 2.429025 1.383526 7 H 4.584456 3.392375 2.181120 2.807922 4.205329 8 H 1.090021 2.150112 3.425522 3.893321 3.401559 9 H 2.150723 1.088410 2.170722 3.423646 3.897236 10 C 3.756765 2.506394 1.451516 2.462725 3.757221 11 C 4.245851 3.739446 2.437131 1.465321 2.529922 12 H 3.415986 3.898280 3.432990 2.170520 1.089499 13 H 2.166340 3.405868 3.908742 3.421814 2.153545 14 H 4.864180 4.598938 3.412498 2.197016 2.745870 15 O 4.648580 3.982592 2.788994 2.403199 3.429301 16 S 4.621763 3.630387 2.646003 3.068052 4.224369 17 O 5.858141 4.709192 3.752643 4.325805 5.586183 18 H 4.912410 4.192057 2.789560 2.200984 3.418482 19 H 4.072465 2.703910 2.173940 3.428334 4.609768 6 7 8 9 10 6 C 0.000000 7 H 4.917310 0.000000 8 H 2.164950 5.519532 0.000000 9 H 3.420519 3.652071 2.487554 0.000000 10 C 4.254685 1.091430 4.644313 2.732175 0.000000 11 C 3.774696 2.661100 5.333176 4.597805 2.744587 12 H 2.151468 4.928781 4.305685 4.986619 4.621994 13 H 1.087851 5.996432 2.476063 4.307506 5.340001 14 H 4.104140 3.716111 5.931868 5.535190 3.824096 15 O 4.425610 2.795147 5.657882 4.651800 2.612255 16 S 4.873916 2.349425 5.504483 3.944092 1.872741 17 O 6.238733 2.639604 6.687459 4.780202 2.534350 18 H 4.606114 2.147626 5.992127 4.906816 2.663839 19 H 4.863045 1.768864 4.777389 2.475492 1.088121 11 12 13 14 15 11 C 0.000000 12 H 2.768822 0.000000 13 H 4.668824 2.492247 0.000000 14 H 1.093893 2.542091 4.819576 0.000000 15 O 1.624637 3.785684 5.332504 2.134231 0.000000 16 S 2.806638 4.879387 5.869530 3.610971 1.583466 17 O 3.872996 6.232268 7.261471 4.668317 2.710571 18 H 1.094359 3.689797 5.546452 1.820108 2.130588 19 H 3.831592 5.555412 5.928742 4.907393 3.536720 16 17 18 19 16 S 0.000000 17 O 1.443167 0.000000 18 H 2.989631 3.696453 0.000000 19 H 2.404903 2.659712 3.701459 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 2.679721 -1.167492 -0.346183 2 6 0 1.460464 -1.543911 0.184634 3 6 0 0.520337 -0.558505 0.595402 4 6 0 0.863317 0.805700 0.470137 5 6 0 2.118182 1.174204 -0.077924 6 6 0 3.014997 0.200846 -0.480960 7 1 0 -1.333323 -0.403067 1.734291 8 1 0 3.394659 -1.921694 -0.675106 9 1 0 1.198797 -2.596132 0.279488 10 6 0 -0.858329 -0.904639 0.889290 11 6 0 -0.240087 1.756712 0.629011 12 1 0 2.362111 2.230111 -0.190035 13 1 0 3.977232 0.473468 -0.908981 14 1 0 -0.061943 2.793344 0.328578 15 8 0 -1.282358 1.258070 -0.513124 16 16 0 -1.839882 -0.223468 -0.552834 17 8 0 -3.154217 -0.669935 -0.157966 18 1 0 -0.855188 1.680761 1.530956 19 1 0 -1.103244 -1.963878 0.934410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1713686 0.7474932 0.6213844 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0971663295 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.015579 0.006486 0.006486 Ang= 2.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999090 -0.035070 -0.018591 -0.015578 Ang= -4.89 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) = -0.485542831000E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004247325 0.004789213 -0.000246947 2 6 -0.005343533 0.002365460 0.005732741 3 6 0.019650717 -0.002408241 -0.007327486 4 6 0.005729041 -0.006342642 -0.008730983 5 6 -0.005669527 0.000806669 0.006069526 6 6 0.000540794 -0.005781624 0.001832651 7 1 0.003714231 -0.002420035 0.012723597 8 1 -0.000135626 -0.000099687 0.000025582 9 1 0.000168237 -0.000092698 0.000140898 10 6 -0.005223182 -0.002012488 -0.005518965 11 6 -0.041379277 -0.009613869 -0.032581518 12 1 -0.000349115 -0.000020635 0.000088360 13 1 -0.000039638 0.000267909 -0.000084776 14 1 -0.001125359 -0.000885286 -0.001579202 15 8 0.035743416 0.037177362 0.033814580 16 16 -0.000729424 -0.014528068 -0.015784785 17 8 -0.015125683 0.004237008 0.003243114 18 1 0.002686855 0.002312502 0.002554621 19 1 0.002639747 -0.007750849 0.005628994 ------------------------------------------------------------------- Cartesian Forces: Max 0.041379277 RMS 0.012256823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060826605 RMS 0.015240288 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01417 0.01429 0.01732 0.01840 Eigenvalues --- 0.01946 0.01999 0.02068 0.02099 0.02104 Eigenvalues --- 0.02189 0.02246 0.02853 0.03757 0.06016 Eigenvalues --- 0.08729 0.11579 0.13158 0.15988 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.19744 Eigenvalues --- 0.22000 0.22383 0.22889 0.24022 0.24196 Eigenvalues --- 0.24469 0.24905 0.34308 0.34361 0.34621 Eigenvalues --- 0.34809 0.34869 0.34996 0.35007 0.35060 Eigenvalues --- 0.35764 0.38174 0.39732 0.39950 0.42505 Eigenvalues --- 0.43310 0.46971 0.48178 0.54506 0.98826 Eigenvalues --- 3.97969 RFO step: Lambda=-3.25253418D-02 EMin= 2.29665464D-03 Quartic linear search produced a step of -0.21941. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.11277543 RMS(Int)= 0.00407920 Iteration 2 RMS(Cart)= 0.00552541 RMS(Int)= 0.00025771 Iteration 3 RMS(Cart)= 0.00001534 RMS(Int)= 0.00025762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61168 -0.00056 -0.00014 0.00089 0.00072 2.61241 R2 2.67443 -0.00895 -0.00005 -0.00645 -0.00653 2.66790 R3 2.05984 -0.00003 0.00000 -0.00006 -0.00006 2.05979 R4 2.68819 -0.00394 0.00023 -0.00508 -0.00485 2.68335 R5 2.05680 0.00006 0.00000 0.00004 0.00004 2.05683 R6 2.66872 0.01291 0.00053 0.00539 0.00594 2.67466 R7 2.74297 0.00514 -0.00054 0.00930 0.00876 2.75173 R8 2.67972 -0.00390 0.00038 -0.00652 -0.00612 2.67360 R9 2.76906 0.02543 0.00094 0.01491 0.01585 2.78491 R10 2.61448 0.00010 -0.00008 0.00072 0.00064 2.61512 R11 2.05885 -0.00010 0.00001 -0.00016 -0.00015 2.05871 R12 2.05574 0.00008 0.00001 0.00002 0.00002 2.05577 R13 2.06250 0.00757 0.00002 0.00703 0.00706 2.06956 R14 2.05625 0.00723 0.00002 0.00667 0.00669 2.06294 R15 2.06716 -0.00058 0.00002 -0.00074 -0.00072 2.06644 R16 3.07012 -0.03597 0.00661 -0.12315 -0.11654 2.95358 R17 2.06804 0.00052 0.00002 0.00030 0.00032 2.06836 R18 2.99232 0.01535 -0.00014 0.01080 0.01065 3.00297 R19 2.72719 0.01308 0.00002 0.00451 0.00452 2.73171 A1 2.10472 -0.00217 -0.00007 -0.00292 -0.00301 2.10171 A2 2.10144 0.00092 0.00005 0.00099 0.00105 2.10248 A3 2.07700 0.00127 0.00003 0.00192 0.00196 2.07896 A4 2.10050 0.00442 0.00032 0.00242 0.00275 2.10325 A5 2.10467 -0.00224 -0.00015 -0.00133 -0.00149 2.10318 A6 2.07788 -0.00215 -0.00016 -0.00101 -0.00118 2.07670 A7 2.07492 -0.00035 -0.00014 0.00169 0.00154 2.07646 A8 2.11881 -0.01621 -0.00080 -0.01081 -0.01170 2.10711 A9 2.07030 0.01814 0.00127 0.01264 0.01382 2.08412 A10 2.09466 -0.00952 -0.00040 -0.00705 -0.00750 2.08716 A11 2.02022 0.05046 0.00330 0.03557 0.03880 2.05902 A12 2.14077 -0.03927 -0.00264 -0.02232 -0.02520 2.11556 A13 2.09830 0.00764 0.00038 0.00590 0.00630 2.10460 A14 2.08260 -0.00421 -0.00017 -0.00387 -0.00409 2.07851 A15 2.10219 -0.00344 -0.00022 -0.00184 -0.00212 2.10007 A16 2.09314 0.00002 -0.00006 -0.00016 -0.00021 2.09292 A17 2.08210 0.00027 0.00001 0.00087 0.00088 2.08298 A18 2.10792 -0.00028 0.00006 -0.00070 -0.00065 2.10728 A19 2.04939 -0.00778 0.00008 -0.02645 -0.02732 2.02206 A20 2.04240 -0.00557 -0.00011 -0.02020 -0.02125 2.02114 A21 1.89368 -0.00001 -0.00001 -0.01529 -0.01674 1.87694 A22 2.05176 -0.01672 -0.00196 -0.01391 -0.01585 2.03590 A23 1.77999 0.05713 0.00599 0.02300 0.02896 1.80895 A24 2.05732 -0.00050 0.00009 0.00600 0.00599 2.06331 A25 1.77446 -0.03466 -0.00500 -0.00464 -0.00952 1.76494 A26 1.96455 0.00336 -0.00002 -0.00251 -0.00259 1.96197 A27 1.76962 -0.00429 0.00150 -0.00364 -0.00231 1.76731 A28 2.13020 0.06083 0.00923 -0.01448 -0.00525 2.12495 A29 2.21837 -0.02365 0.00102 -0.04050 -0.03948 2.17888 D1 0.00732 0.00268 0.00069 -0.00360 -0.00298 0.00434 D2 3.13135 0.00491 0.00120 0.00220 0.00337 3.13472 D3 -3.12546 -0.00019 -0.00008 -0.00214 -0.00225 -3.12772 D4 -0.00143 0.00204 0.00043 0.00365 0.00409 0.00266 D5 0.00118 -0.00116 -0.00052 0.00330 0.00277 0.00394 D6 -3.13302 -0.00270 -0.00061 0.00026 -0.00028 -3.13329 D7 3.13408 0.00167 0.00024 0.00186 0.00205 3.13613 D8 -0.00011 0.00014 0.00015 -0.00118 -0.00100 -0.00111 D9 -0.01676 0.00008 0.00039 -0.00317 -0.00271 -0.01947 D10 2.91287 0.01097 0.00233 0.01760 0.01992 2.93279 D11 -3.14106 -0.00212 -0.00011 -0.00888 -0.00896 3.13317 D12 -0.21143 0.00878 0.00183 0.01189 0.01367 -0.19776 D13 0.01786 -0.00440 -0.00164 0.01013 0.00846 0.02631 D14 2.91611 -0.00250 -0.00088 0.03399 0.03356 2.94967 D15 -2.91771 -0.01085 -0.00329 -0.00723 -0.01076 -2.92848 D16 -0.01946 -0.00894 -0.00253 0.01664 0.01433 -0.00513 D17 2.46254 -0.01395 -0.00065 -0.07094 -0.07113 2.39141 D18 0.16311 0.00138 -0.00060 0.00722 0.00610 0.16921 D19 -0.89047 -0.00525 0.00112 -0.05150 -0.04986 -0.94033 D20 3.09328 0.01008 0.00117 0.02666 0.02737 3.12065 D21 -0.00968 0.00588 0.00183 -0.01057 -0.00882 -0.01850 D22 3.11783 0.00559 0.00099 0.00511 0.00597 3.12380 D23 -2.89056 -0.00937 0.00016 -0.04461 -0.04404 -2.93461 D24 0.23695 -0.00967 -0.00068 -0.02893 -0.02925 0.20770 D25 -2.91641 -0.01564 -0.00489 0.02573 0.02085 -2.89556 D26 -0.99443 -0.02811 -0.00797 0.02892 0.02079 -0.97365 D27 0.92404 0.00304 -0.00220 0.04175 0.03955 0.96359 D28 -0.02523 -0.00865 -0.00375 0.05293 0.04929 0.02406 D29 1.89674 -0.02112 -0.00683 0.05613 0.04923 1.94598 D30 -2.46797 0.01003 -0.00106 0.06896 0.06799 -2.39998 D31 0.00000 -0.00306 -0.00074 0.00384 0.00322 0.00322 D32 3.13408 -0.00150 -0.00065 0.00693 0.00632 3.14039 D33 -3.12735 -0.00275 0.00010 -0.01200 -0.01174 -3.13910 D34 0.00673 -0.00119 0.00020 -0.00891 -0.00865 -0.00192 D35 0.98983 0.01837 0.00183 0.09080 0.09264 1.08248 D36 3.11542 0.00847 -0.00002 0.08252 0.08249 -3.08527 D37 -1.13998 -0.00064 -0.00118 0.07712 0.07593 -1.06405 D38 1.82003 0.00718 0.00084 0.02369 0.02452 1.84455 Item Value Threshold Converged? Maximum Force 0.060827 0.000450 NO RMS Force 0.015240 0.000300 NO Maximum Displacement 0.543005 0.001800 NO RMS Displacement 0.113677 0.001200 NO Predicted change in Energy=-1.210287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.818213 -1.117093 -0.397065 2 6 0 1.618414 -1.550737 0.135420 3 6 0 0.636425 -0.615287 0.556056 4 6 0 0.914636 0.767923 0.443821 5 6 0 2.145387 1.190052 -0.111825 6 6 0 3.086085 0.263108 -0.525278 7 1 0 -1.161758 -0.608819 1.771454 8 1 0 3.566230 -1.835848 -0.731647 9 1 0 1.407853 -2.614497 0.229005 10 6 0 -0.717077 -1.049069 0.872664 11 6 0 -0.195466 1.715196 0.649171 12 1 0 2.344174 2.256690 -0.209812 13 1 0 4.032762 0.584903 -0.953878 14 1 0 -0.025144 2.747062 0.329780 15 8 0 -1.271114 1.252717 -0.386185 16 16 0 -1.933369 -0.190108 -0.316025 17 8 0 -3.279879 -0.459677 0.135516 18 1 0 -0.760106 1.655797 1.584930 19 1 0 -0.870061 -2.128692 0.924909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382426 0.000000 3 C 2.433197 1.419966 0.000000 4 C 2.807843 2.442662 1.415368 0.000000 5 C 2.420118 2.801919 2.445870 1.414809 0.000000 6 C 1.411790 2.424997 2.818101 2.430881 1.383864 7 H 4.560809 3.360532 2.170414 2.823019 4.209499 8 H 1.089992 2.151065 3.425158 3.897730 3.399859 9 H 2.150185 1.088430 2.167696 3.424934 3.890335 10 C 3.757008 2.499944 1.456151 2.479487 3.765180 11 C 4.265997 3.770997 2.476259 1.473710 2.516840 12 H 3.412066 3.891325 3.428004 2.165004 1.089420 13 H 2.163785 3.402441 3.905824 3.421954 2.153472 14 H 4.852286 4.605446 3.434278 2.193897 2.707490 15 O 4.726384 4.059654 2.831246 2.387768 3.428072 16 S 4.841838 3.830180 2.746842 3.099407 4.310776 17 O 6.156505 5.018335 3.941891 4.381325 5.675940 18 H 4.941820 4.247387 2.857744 2.212512 3.396732 19 H 4.046518 2.673917 2.167013 3.436127 4.602369 6 7 8 9 10 6 C 0.000000 7 H 4.907077 0.000000 8 H 2.163040 5.488623 0.000000 9 H 3.415555 3.606216 2.487516 0.000000 10 C 4.259119 1.095164 4.641072 2.716650 0.000000 11 C 3.775773 2.755773 5.354150 4.636098 2.821912 12 H 2.150423 4.942481 4.302860 4.979731 4.633687 13 H 1.087864 5.986271 2.475293 4.304128 5.344820 14 H 4.071965 3.825213 5.918417 5.550671 3.896679 15 O 4.470330 2.851785 5.749649 4.744540 2.681394 16 S 5.044215 2.264568 5.755588 4.163950 1.905298 17 O 6.440851 2.680480 7.036691 5.160118 2.731066 18 H 4.602797 2.307510 6.022897 4.977347 2.797405 19 H 4.845084 1.764013 4.744534 2.430880 1.091659 11 12 13 14 15 11 C 0.000000 12 H 2.735112 0.000000 13 H 4.661034 2.489947 0.000000 14 H 1.093512 2.478970 4.773815 0.000000 15 O 1.562967 3.756245 5.375811 2.073189 0.000000 16 S 2.753560 4.929044 6.049977 3.561651 1.589103 17 O 3.808874 6.255228 7.466770 4.573206 2.690651 18 H 1.094528 3.635756 5.528467 1.818360 2.075788 19 H 3.912363 5.554320 5.910255 4.984079 3.648799 16 17 18 19 16 S 0.000000 17 O 1.445560 0.000000 18 H 2.897851 3.595176 0.000000 19 H 2.535478 3.035783 3.843186 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 2.827572 -1.056916 -0.350066 2 6 0 1.611634 -1.531391 0.105423 3 6 0 0.589271 -0.629797 0.503178 4 6 0 0.842870 0.761598 0.448648 5 6 0 2.091155 1.225930 -0.028705 6 6 0 3.071735 0.331780 -0.421179 7 1 0 -1.268793 -0.698420 1.622814 8 1 0 3.607206 -1.749421 -0.667386 9 1 0 1.419621 -2.601612 0.154794 10 6 0 -0.769019 -1.100544 0.735173 11 6 0 -0.296581 1.679366 0.625205 12 1 0 2.271575 2.298934 -0.082994 13 1 0 4.032024 0.686078 -0.789644 14 1 0 -0.132435 2.724174 0.347354 15 8 0 -1.307255 1.228990 -0.478683 16 16 0 -1.940843 -0.228311 -0.488019 17 8 0 -3.302652 -0.539162 -0.115872 18 1 0 -0.907210 1.578609 1.527963 19 1 0 -0.901072 -2.184134 0.745789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2873366 0.7076707 0.5889207 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2748357501 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.025420 -0.003290 -0.011037 Ang= -3.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543548632066E-01 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004197006 0.003473062 -0.000387637 2 6 -0.005377066 0.001178427 0.005073300 3 6 0.008314221 0.003124482 -0.011724484 4 6 0.004073454 -0.007741214 -0.006541886 5 6 -0.003989345 0.002000312 0.006279581 6 6 0.001713974 -0.004625917 0.001112741 7 1 0.007662118 -0.005094298 0.017338810 8 1 -0.000211520 -0.000168540 0.000121130 9 1 0.000119613 -0.000181502 -0.000256599 10 6 -0.018604906 0.010679462 0.005335025 11 6 -0.035643937 -0.010586979 -0.026180182 12 1 -0.000056852 0.000229213 -0.000527145 13 1 -0.000045240 0.000384710 -0.000224571 14 1 0.001170409 0.001832150 0.000474856 15 8 0.030146481 0.027006687 0.029133715 16 16 -0.000496281 -0.025606568 -0.034440100 17 8 0.002699875 0.002900763 0.013007637 18 1 0.005662134 0.002672263 0.005302620 19 1 -0.001334138 -0.001476512 -0.002896811 ------------------------------------------------------------------- Cartesian Forces: Max 0.035643937 RMS 0.011882209 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 0.028637762 RMS 0.010130781 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 DE= -5.80D-03 DEPred=-1.21D-02 R= 4.79D-01 Trust test= 4.79D-01 RLast= 2.62D-01 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01109 0.01575 0.01745 0.01756 Eigenvalues --- 0.01974 0.02000 0.02041 0.02101 0.02125 Eigenvalues --- 0.02204 0.02459 0.02649 0.05148 0.06143 Eigenvalues --- 0.07962 0.10716 0.11685 0.15647 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16021 0.18082 Eigenvalues --- 0.22000 0.22408 0.23083 0.24153 0.24403 Eigenvalues --- 0.24604 0.34281 0.34337 0.34424 0.34809 Eigenvalues --- 0.34868 0.34941 0.34996 0.35060 0.35413 Eigenvalues --- 0.37717 0.39400 0.39874 0.42325 0.43159 Eigenvalues --- 0.46960 0.48089 0.53419 0.82669 0.98764 Eigenvalues --- 3.20244 RFO step: Lambda=-3.95666181D-02 EMin= 2.93588668D-03 Quartic linear search produced a step of -0.20494. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.224 Iteration 1 RMS(Cart)= 0.03793498 RMS(Int)= 0.00052514 Iteration 2 RMS(Cart)= 0.00061435 RMS(Int)= 0.00004958 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00004958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 0.00566 -0.00015 0.00220 0.00206 2.61447 R2 2.66790 0.00038 0.00134 -0.00582 -0.00448 2.66342 R3 2.05979 -0.00007 0.00001 -0.00008 -0.00007 2.05972 R4 2.68335 -0.00434 0.00099 -0.00631 -0.00531 2.67804 R5 2.05683 0.00013 -0.00001 0.00006 0.00006 2.05689 R6 2.67466 -0.00969 -0.00122 0.00189 0.00067 2.67533 R7 2.75173 0.01449 -0.00179 0.01382 0.01203 2.76376 R8 2.67360 -0.00631 0.00125 -0.00824 -0.00699 2.66661 R9 2.78491 -0.00558 -0.00325 0.01029 0.00704 2.79195 R10 2.61512 0.00303 -0.00013 0.00155 0.00141 2.61653 R11 2.05871 0.00026 0.00003 -0.00009 -0.00006 2.05865 R12 2.05577 0.00016 0.00000 0.00005 0.00005 2.05581 R13 2.06956 0.00907 -0.00145 0.00884 0.00740 2.07696 R14 2.06294 0.00151 -0.00137 0.00653 0.00516 2.06809 R15 2.06644 0.00177 0.00015 -0.00027 -0.00012 2.06632 R16 2.95358 -0.02864 0.02388 -0.13196 -0.10808 2.84550 R17 2.06836 0.00147 -0.00007 0.00063 0.00057 2.06893 R18 3.00297 0.01875 -0.00218 0.01451 0.01232 3.01529 R19 2.73171 0.00101 -0.00093 0.00445 0.00352 2.73524 A1 2.10171 0.00087 0.00062 -0.00191 -0.00128 2.10042 A2 2.10248 -0.00073 -0.00021 0.00040 0.00018 2.10267 A3 2.07896 -0.00013 -0.00040 0.00152 0.00112 2.08007 A4 2.10325 -0.00210 -0.00056 0.00065 0.00009 2.10334 A5 2.10318 0.00086 0.00031 -0.00055 -0.00026 2.10292 A6 2.07670 0.00128 0.00024 -0.00001 0.00022 2.07692 A7 2.07646 -0.00224 -0.00032 0.00134 0.00100 2.07746 A8 2.10711 0.01500 0.00240 -0.00283 -0.00046 2.10665 A9 2.08412 -0.01147 -0.00283 0.00485 0.00199 2.08611 A10 2.08716 0.01073 0.00154 -0.00251 -0.00095 2.08621 A11 2.05902 -0.02515 -0.00795 0.01454 0.00660 2.06562 A12 2.11556 0.01440 0.00517 -0.00986 -0.00465 2.11091 A13 2.10460 -0.00626 -0.00129 0.00241 0.00111 2.10572 A14 2.07851 0.00325 0.00084 -0.00206 -0.00121 2.07730 A15 2.10007 0.00302 0.00043 -0.00035 0.00009 2.10016 A16 2.09292 -0.00088 0.00004 0.00009 0.00013 2.09305 A17 2.08298 0.00080 -0.00018 0.00084 0.00066 2.08364 A18 2.10728 0.00007 0.00013 -0.00092 -0.00079 2.10649 A19 2.02206 -0.01332 0.00560 -0.02857 -0.02315 1.99891 A20 2.02114 0.00090 0.00436 -0.01585 -0.01167 2.00947 A21 1.87694 0.00000 0.00343 -0.01211 -0.00896 1.86798 A22 2.03590 0.01449 0.00325 -0.00110 0.00215 2.03805 A23 1.80895 -0.02245 -0.00594 -0.00181 -0.00773 1.80121 A24 2.06331 -0.01136 -0.00123 -0.00169 -0.00288 2.06043 A25 1.76494 -0.00158 0.00195 0.00273 0.00466 1.76960 A26 1.96197 -0.00189 0.00053 -0.00220 -0.00167 1.96030 A27 1.76731 0.02336 0.00047 0.00661 0.00711 1.77443 A28 2.12495 0.01787 0.00108 -0.02712 -0.02604 2.09891 A29 2.17888 -0.01251 0.00809 -0.04227 -0.03418 2.14471 D1 0.00434 -0.00008 0.00061 -0.00168 -0.00105 0.00329 D2 3.13472 0.00387 -0.00069 0.00680 0.00612 3.14084 D3 -3.12772 -0.00172 0.00046 -0.00349 -0.00302 -3.13073 D4 0.00266 0.00223 -0.00084 0.00500 0.00415 0.00682 D5 0.00394 -0.00223 -0.00057 -0.00154 -0.00211 0.00184 D6 -3.13329 -0.00043 0.00006 -0.00072 -0.00067 -3.13397 D7 3.13613 -0.00061 -0.00042 0.00024 -0.00017 3.13595 D8 -0.00111 0.00118 0.00020 0.00106 0.00126 0.00015 D9 -0.01947 0.00391 0.00056 0.00404 0.00458 -0.01489 D10 2.93279 0.01042 -0.00408 0.02487 0.02078 2.95357 D11 3.13317 0.00002 0.00184 -0.00431 -0.00248 3.13069 D12 -0.19776 0.00653 -0.00280 0.01652 0.01372 -0.18404 D13 0.02631 -0.00523 -0.00173 -0.00324 -0.00497 0.02134 D14 2.94967 -0.00357 -0.00688 0.00644 -0.00051 2.94915 D15 -2.92848 -0.01456 0.00221 -0.02296 -0.02071 -2.94919 D16 -0.00513 -0.01289 -0.00294 -0.01327 -0.01625 -0.02138 D17 2.39141 -0.01883 0.01458 -0.06688 -0.05220 2.33922 D18 0.16921 -0.00669 -0.00125 -0.00552 -0.00686 0.16235 D19 -0.94033 -0.01129 0.01022 -0.04634 -0.03602 -0.97636 D20 3.12065 0.00085 -0.00561 0.01502 0.00931 3.12996 D21 -0.01850 0.00307 0.00181 0.00009 0.00191 -0.01659 D22 3.12380 0.00036 -0.00122 0.00394 0.00274 3.12654 D23 -2.93461 0.00642 0.00903 -0.01307 -0.00412 -2.93873 D24 0.20770 0.00371 0.00599 -0.00922 -0.00329 0.20440 D25 -2.89556 -0.00493 -0.00427 -0.00415 -0.00842 -2.90398 D26 -0.97365 -0.01441 -0.00426 -0.00247 -0.00670 -0.98035 D27 0.96359 -0.00605 -0.00811 0.00364 -0.00447 0.95912 D28 0.02406 -0.00383 -0.01010 0.00674 -0.00338 0.02068 D29 1.94598 -0.01331 -0.01009 0.00841 -0.00166 1.94431 D30 -2.39998 -0.00495 -0.01394 0.01453 0.00057 -2.39940 D31 0.00322 0.00062 -0.00066 0.00236 0.00168 0.00490 D32 3.14039 -0.00120 -0.00129 0.00153 0.00023 3.14062 D33 -3.13910 0.00336 0.00241 -0.00154 0.00084 -3.13826 D34 -0.00192 0.00155 0.00177 -0.00237 -0.00061 -0.00254 D35 1.08248 -0.02529 -0.01899 -0.02325 -0.04225 1.04023 D36 -3.08527 -0.01851 -0.01691 -0.02404 -0.04096 -3.12622 D37 -1.06405 -0.01368 -0.01556 -0.02344 -0.03897 -1.10302 D38 1.84455 -0.02862 -0.00503 -0.02928 -0.03431 1.81025 Item Value Threshold Converged? Maximum Force 0.028638 0.000450 NO RMS Force 0.010131 0.000300 NO Maximum Displacement 0.214631 0.001800 NO RMS Displacement 0.038285 0.001200 NO Predicted change in Energy=-8.918884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.801357 -1.117853 -0.397836 2 6 0 1.594966 -1.550438 0.123326 3 6 0 0.614516 -0.615740 0.539725 4 6 0 0.894589 0.767789 0.431656 5 6 0 2.128112 1.187470 -0.110110 6 6 0 3.072116 0.260124 -0.517578 7 1 0 -1.143455 -0.630354 1.801044 8 1 0 3.550946 -1.837296 -0.727266 9 1 0 1.383144 -2.614040 0.216203 10 6 0 -0.741608 -1.052972 0.869439 11 6 0 -0.212524 1.725454 0.631639 12 1 0 2.329182 2.254146 -0.202525 13 1 0 4.022961 0.582874 -0.936179 14 1 0 -0.032122 2.758517 0.322016 15 8 0 -1.235212 1.285423 -0.382185 16 16 0 -1.840197 -0.189983 -0.325729 17 8 0 -3.166301 -0.476794 0.178480 18 1 0 -0.784057 1.664500 1.563458 19 1 0 -0.880210 -2.137203 0.923435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383517 0.000000 3 C 2.431751 1.417156 0.000000 4 C 2.807039 2.441264 1.415723 0.000000 5 C 2.418793 2.799085 2.442299 1.411107 0.000000 6 C 1.409421 2.422987 2.815107 2.429073 1.384610 7 H 4.542496 3.340695 2.163701 2.825535 4.202398 8 H 1.089957 2.152127 3.423462 3.896896 3.399198 9 H 2.151034 1.088459 2.165331 3.423721 3.887536 10 C 3.763349 2.502746 1.462517 2.486758 3.770198 11 C 4.269390 3.775827 2.484679 1.477435 2.513603 12 H 3.410495 3.888459 3.424509 2.160903 1.089388 13 H 2.162083 3.401284 3.902879 3.419339 2.153690 14 H 4.855207 4.610205 3.442549 2.198594 2.705834 15 O 4.697858 4.038261 2.808172 2.338019 3.375733 16 S 4.733937 3.721939 2.637403 2.994998 4.206108 17 O 6.029597 4.881129 3.800577 4.254869 5.557326 18 H 4.944022 4.250830 2.864180 2.214253 3.392509 19 H 4.042124 2.666639 2.167092 3.439583 4.601268 6 7 8 9 10 6 C 0.000000 7 H 4.892852 0.000000 8 H 2.161577 5.466851 0.000000 9 H 3.413485 3.581959 2.488540 0.000000 10 C 4.265270 1.099079 4.646575 2.716288 0.000000 11 C 3.775812 2.789977 5.357567 4.642192 2.838331 12 H 2.151124 4.939012 4.302088 4.976902 4.638522 13 H 1.087888 5.971279 2.474604 4.303124 5.351390 14 H 4.072246 3.860963 5.921222 5.556846 3.915417 15 O 4.429745 2.906047 5.725187 4.734940 2.697832 16 S 4.936620 2.280908 5.651486 4.069356 1.838497 17 O 6.320237 2.597730 6.913230 5.026598 2.586221 18 H 4.601419 2.334946 6.025134 4.981743 2.805017 19 H 4.841960 1.763545 4.738132 2.418743 1.094388 11 12 13 14 15 11 C 0.000000 12 H 2.726833 0.000000 13 H 4.658635 2.490038 0.000000 14 H 1.093449 2.470889 4.770763 0.000000 15 O 1.505775 3.698055 5.333748 2.028135 0.000000 16 S 2.689753 4.834529 5.945299 3.518858 1.595624 17 O 3.712148 6.148458 7.351929 4.506763 2.673735 18 H 1.094829 3.627483 5.524991 1.817541 2.032921 19 H 3.930784 5.554451 5.907459 5.004901 3.680358 16 17 18 19 16 S 0.000000 17 O 1.447425 0.000000 18 H 2.850188 3.489756 0.000000 19 H 2.504726 2.922008 3.856401 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 2.796362 -1.053368 -0.334416 2 6 0 1.572038 -1.530191 0.098931 3 6 0 0.546871 -0.632298 0.487715 4 6 0 0.799859 0.759939 0.443631 5 6 0 2.052779 1.225186 -0.009094 6 6 0 3.040874 0.333532 -0.390889 7 1 0 -1.281370 -0.729647 1.640823 8 1 0 3.580906 -1.744276 -0.642871 9 1 0 1.380455 -2.600758 0.142803 10 6 0 -0.815520 -1.110246 0.720985 11 6 0 -0.339540 1.685678 0.609742 12 1 0 2.233531 2.298575 -0.053041 13 1 0 4.006747 0.691442 -0.740877 14 1 0 -0.165844 2.732714 0.346724 15 8 0 -1.290108 1.259666 -0.477589 16 16 0 -1.862137 -0.229598 -0.507479 17 8 0 -3.208400 -0.562771 -0.093221 18 1 0 -0.963257 1.579432 1.503240 19 1 0 -0.931253 -2.198462 0.729729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2731235 0.7379990 0.6075983 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2337741414 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001495 0.003652 -0.001177 Ang= -0.47 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) = -0.598874253689E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 0.9983 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 0.005148306 0.003626831 -0.000857871 2 6 -0.006199228 0.001039383 0.005901545 3 6 0.014991164 0.001831550 -0.007913947 4 6 0.008847908 -0.009163815 -0.004292111 5 6 -0.003666846 0.003213269 0.006333962 6 6 0.002613062 -0.005409282 0.000372715 7 1 0.005484605 -0.005718664 0.015389675 8 1 -0.000256056 -0.000278382 0.000083877 9 1 0.000163877 -0.000351036 -0.000459648 10 6 0.000855267 0.010006918 0.010990068 11 6 -0.028406701 -0.005955113 -0.017652500 12 1 0.000235679 0.000410294 -0.000643515 13 1 0.000105493 0.000488761 -0.000255735 14 1 0.003309214 0.003784353 0.001774585 15 8 0.018638617 0.024918666 0.016794587 16 16 -0.018899384 -0.030223070 -0.041286770 17 8 -0.007300727 0.005150896 0.009608425 18 1 0.007200431 0.003993750 0.009056153 19 1 -0.002864678 -0.001365310 -0.002943495 ------------------------------------------------------------------- Cartesian Forces: Max 0.041286770 RMS 0.011048336 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 0.103018473 RMS 0.015920717 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -5.53D-03 DEPred=-8.92D-03 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 2.5227D-01 4.9290D-01 Trust test= 6.20D-01 RLast= 1.64D-01 DXMaxT set to 2.52D-01 ITU= 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.01087 0.01549 0.01738 0.01922 Eigenvalues --- 0.01971 0.01998 0.02074 0.02101 0.02123 Eigenvalues --- 0.02204 0.02511 0.04613 0.05228 0.05888 Eigenvalues --- 0.09069 0.11193 0.12839 0.15113 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16140 0.16451 Eigenvalues --- 0.22000 0.22466 0.23283 0.24233 0.24536 Eigenvalues --- 0.25302 0.34135 0.34334 0.34524 0.34809 Eigenvalues --- 0.34868 0.34932 0.34996 0.35060 0.35547 Eigenvalues --- 0.37790 0.38656 0.39898 0.42298 0.42647 Eigenvalues --- 0.46965 0.47727 0.49482 0.84035 0.98311 Eigenvalues --- 3.09669 RFO step: Lambda=-3.94488280D-02 EMin= 4.21504727D-03 Quartic linear search produced a step of 0.05761. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.10320998 RMS(Int)= 0.00937830 Iteration 2 RMS(Cart)= 0.01071493 RMS(Int)= 0.00097293 Iteration 3 RMS(Cart)= 0.00027693 RMS(Int)= 0.00094825 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00094825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61447 0.00396 0.00012 0.00516 0.00529 2.61976 R2 2.66342 -0.00296 -0.00026 -0.00932 -0.00965 2.65377 R3 2.05972 -0.00002 0.00000 -0.00011 -0.00011 2.05961 R4 2.67804 -0.00352 -0.00031 -0.01076 -0.01098 2.66706 R5 2.05689 0.00027 0.00000 0.00034 0.00034 2.05723 R6 2.67533 -0.00756 0.00004 -0.00311 -0.00300 2.67232 R7 2.76376 0.00119 0.00069 0.01779 0.01848 2.78224 R8 2.66661 -0.00161 -0.00040 -0.01101 -0.01143 2.65518 R9 2.79195 0.01722 0.00041 0.03017 0.03057 2.82252 R10 2.61653 0.00379 0.00008 0.00472 0.00472 2.62125 R11 2.05865 0.00050 0.00000 0.00035 0.00035 2.05899 R12 2.05581 0.00034 0.00000 0.00038 0.00039 2.05620 R13 2.07696 0.00884 0.00043 0.01897 0.01940 2.09636 R14 2.06809 0.00157 0.00030 0.00970 0.01000 2.07809 R15 2.06632 0.00362 -0.00001 0.00310 0.00309 2.06941 R16 2.84550 0.01520 -0.00623 -0.16784 -0.17406 2.67144 R17 2.06893 0.00373 0.00003 0.00447 0.00450 2.07343 R18 3.01529 0.03200 0.00071 0.03858 0.03929 3.05458 R19 2.73524 0.00902 0.00020 0.00865 0.00886 2.74409 A1 2.10042 -0.00138 -0.00007 -0.00380 -0.00386 2.09656 A2 2.10267 0.00030 0.00001 0.00037 0.00036 2.10303 A3 2.08007 0.00110 0.00006 0.00349 0.00353 2.08360 A4 2.10334 0.00004 0.00001 0.00001 0.00004 2.10338 A5 2.10292 -0.00041 -0.00001 -0.00112 -0.00138 2.10154 A6 2.07692 0.00038 0.00001 0.00122 0.00099 2.07791 A7 2.07746 0.00199 0.00006 0.00564 0.00531 2.08277 A8 2.10665 0.00622 -0.00003 0.00556 0.00480 2.11145 A9 2.08611 -0.00675 0.00011 -0.00143 -0.00211 2.08400 A10 2.08621 0.00043 -0.00005 -0.00506 -0.00505 2.08115 A11 2.06562 0.01478 0.00038 0.03727 0.03758 2.10320 A12 2.11091 -0.01428 -0.00027 -0.02782 -0.02832 2.08259 A13 2.10572 0.00012 0.00006 0.00367 0.00372 2.10944 A14 2.07730 0.00033 -0.00007 -0.00239 -0.00246 2.07485 A15 2.10016 -0.00045 0.00001 -0.00128 -0.00127 2.09890 A16 2.09305 -0.00106 0.00001 0.00000 -0.00008 2.09296 A17 2.08364 0.00095 0.00004 0.00207 0.00213 2.08577 A18 2.10649 0.00011 -0.00005 -0.00211 -0.00212 2.10436 A19 1.99891 -0.00943 -0.00133 -0.06923 -0.07350 1.92541 A20 2.00947 0.00271 -0.00067 -0.02996 -0.03341 1.97606 A21 1.86798 -0.00201 -0.00052 -0.04008 -0.04616 1.82182 A22 2.03805 -0.01052 0.00012 -0.02300 -0.02322 2.01484 A23 1.80121 0.04810 -0.00045 0.06237 0.06186 1.86307 A24 2.06043 -0.01016 -0.00017 -0.01797 -0.01991 2.04051 A25 1.76960 -0.03277 0.00027 -0.02983 -0.02896 1.74064 A26 1.96030 0.00253 -0.00010 -0.00730 -0.00812 1.95218 A27 1.77443 0.00877 0.00041 0.03537 0.03559 1.81001 A28 2.09891 0.10302 -0.00150 0.07783 0.07633 2.17523 A29 2.14471 -0.02133 -0.00197 -0.08452 -0.08649 2.05822 D1 0.00329 0.00155 -0.00006 -0.00632 -0.00633 -0.00304 D2 3.14084 0.00552 0.00035 0.02610 0.02656 -3.11579 D3 -3.13073 -0.00142 -0.00017 -0.01444 -0.01459 3.13786 D4 0.00682 0.00255 0.00024 0.01799 0.01830 0.02511 D5 0.00184 -0.00270 -0.00012 -0.01088 -0.01103 -0.00919 D6 -3.13397 -0.00207 -0.00004 -0.00254 -0.00256 -3.13652 D7 3.13595 0.00023 -0.00001 -0.00288 -0.00287 3.13308 D8 0.00015 0.00086 0.00007 0.00546 0.00560 0.00575 D9 -0.01489 0.00385 0.00026 0.02580 0.02614 0.01125 D10 2.95357 0.01281 0.00120 0.09025 0.09174 3.04531 D11 3.13069 -0.00006 -0.00014 -0.00614 -0.00630 3.12438 D12 -0.18404 0.00890 0.00079 0.05830 0.05929 -0.12475 D13 0.02134 -0.00811 -0.00029 -0.02832 -0.02865 -0.00730 D14 2.94915 -0.00509 -0.00003 -0.00914 -0.00883 2.94033 D15 -2.94919 -0.01825 -0.00119 -0.09269 -0.09388 -3.04307 D16 -0.02138 -0.01524 -0.00094 -0.07351 -0.07406 -0.09544 D17 2.33922 -0.01778 -0.00301 -0.22592 -0.22670 2.11252 D18 0.16235 -0.00897 -0.00040 -0.08152 -0.08411 0.07824 D19 -0.97636 -0.00792 -0.00208 -0.16046 -0.16033 -1.13669 D20 3.12996 0.00090 0.00054 -0.01605 -0.01775 3.11222 D21 -0.01659 0.00711 0.00011 0.01168 0.01174 -0.00485 D22 3.12654 0.00406 0.00016 0.01308 0.01311 3.13965 D23 -2.93873 0.00033 -0.00024 -0.01623 -0.01607 -2.95480 D24 0.20440 -0.00273 -0.00019 -0.01484 -0.01470 0.18970 D25 -2.90398 -0.02061 -0.00049 -0.03896 -0.03896 -2.94295 D26 -0.98035 -0.03457 -0.00039 -0.04591 -0.04636 -1.02672 D27 0.95912 0.00334 -0.00026 0.03037 0.02970 0.98882 D28 0.02068 -0.01561 -0.00019 -0.01644 -0.01615 0.00453 D29 1.94431 -0.02957 -0.00010 -0.02339 -0.02355 1.92076 D30 -2.39940 0.00834 0.00003 0.05289 0.05251 -2.34689 D31 0.00490 -0.00169 0.00010 0.00814 0.00827 0.01317 D32 3.14062 -0.00232 0.00001 -0.00030 -0.00028 3.14034 D33 -3.13826 0.00141 0.00005 0.00673 0.00688 -3.13137 D34 -0.00254 0.00078 -0.00004 -0.00171 -0.00167 -0.00420 D35 1.04023 0.00352 -0.00243 -0.13520 -0.13642 0.90380 D36 -3.12622 -0.00282 -0.00236 -0.14863 -0.15093 3.00603 D37 -1.10302 -0.00800 -0.00224 -0.15474 -0.15825 -1.26128 D38 1.81025 -0.01259 -0.00198 -0.14569 -0.14767 1.66258 Item Value Threshold Converged? Maximum Force 0.103018 0.000450 NO RMS Force 0.015921 0.000300 NO Maximum Displacement 0.474818 0.001800 NO RMS Displacement 0.107999 0.001200 NO Predicted change in Energy=-2.488804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.795828 -1.120775 -0.395506 2 6 0 1.587738 -1.568799 0.116025 3 6 0 0.600874 -0.649770 0.532419 4 6 0 0.849970 0.736894 0.410408 5 6 0 2.079106 1.169826 -0.114935 6 6 0 3.046567 0.256455 -0.507153 7 1 0 -0.929684 -0.786477 2.005934 8 1 0 3.559057 -1.830771 -0.713732 9 1 0 1.397785 -2.634979 0.226996 10 6 0 -0.729414 -1.110017 0.963890 11 6 0 -0.254590 1.724890 0.596671 12 1 0 2.264092 2.239536 -0.208034 13 1 0 3.996354 0.596955 -0.914475 14 1 0 -0.022541 2.752118 0.296396 15 8 0 -1.245482 1.413667 -0.362349 16 16 0 -1.887222 -0.054289 -0.576992 17 8 0 -3.136371 -0.355957 0.099211 18 1 0 -0.795981 1.690615 1.550396 19 1 0 -0.819884 -2.205501 0.995842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386316 0.000000 3 C 2.429139 1.411347 0.000000 4 C 2.808345 2.438685 1.414133 0.000000 5 C 2.416457 2.791926 2.432112 1.405060 0.000000 6 C 1.404314 2.418281 2.807734 2.428535 1.387105 7 H 4.445010 3.243640 2.128978 2.834348 4.168696 8 H 1.089899 2.154814 3.420308 3.898173 3.398882 9 H 2.152869 1.088640 2.160881 3.421005 3.880420 10 C 3.778281 2.509691 1.472298 2.492363 3.774829 11 C 4.288039 3.804416 2.524868 1.493614 2.502123 12 H 3.407284 3.881480 3.415063 2.154100 1.089572 13 H 2.158978 3.399095 3.895781 3.416816 2.154828 14 H 4.839549 4.614743 3.466582 2.198954 2.662660 15 O 4.770397 4.141386 2.909882 2.333686 3.342687 16 S 4.806380 3.853487 2.788550 3.015485 4.176567 17 O 6.001723 4.877343 3.773725 4.145127 5.438297 18 H 4.958986 4.285244 2.909447 2.217726 3.363134 19 H 4.023165 2.641233 2.157223 3.433487 4.585935 6 7 8 9 10 6 C 0.000000 7 H 4.818079 0.000000 8 H 2.159128 5.351256 0.000000 9 H 3.408497 3.463913 2.490546 0.000000 10 C 4.276593 1.109343 4.660996 2.719099 0.000000 11 C 3.777879 2.957826 5.376225 4.677121 2.897758 12 H 2.152754 4.925304 4.301170 4.969974 4.642627 13 H 1.088093 5.891394 2.474950 4.301269 5.364223 14 H 4.036514 4.033247 5.903480 5.571621 3.982625 15 O 4.447672 3.247942 5.808050 4.870906 2.897277 16 S 4.944058 2.850348 5.730318 4.254131 2.197589 17 O 6.242712 2.947950 6.903964 5.076302 2.666406 18 H 4.588627 2.522177 6.040926 5.027401 2.862160 19 H 4.823864 1.745271 4.715739 2.386133 1.099678 11 12 13 14 15 11 C 0.000000 12 H 2.693729 0.000000 13 H 4.650412 2.489551 0.000000 14 H 1.095084 2.397056 4.718310 0.000000 15 O 1.413664 3.608737 5.333733 1.928984 0.000000 16 S 2.684855 4.757223 5.929121 3.480770 1.616415 17 O 3.589158 5.999666 7.267143 4.403970 2.630603 18 H 1.097209 3.571755 5.498923 1.815906 1.984274 19 H 3.990848 5.542434 5.890604 5.069809 3.888983 16 17 18 19 16 S 0.000000 17 O 1.452111 0.000000 18 H 2.959945 3.431009 0.000000 19 H 2.870667 3.096913 3.935457 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 2.843264 -0.947688 -0.400713 2 6 0 1.655122 -1.510344 0.039296 3 6 0 0.595902 -0.690910 0.484807 4 6 0 0.752016 0.714451 0.465761 5 6 0 1.962575 1.264464 0.011640 6 6 0 3.001377 0.447666 -0.410014 7 1 0 -0.962250 -1.032818 1.894703 8 1 0 3.662292 -1.580929 -0.741417 9 1 0 1.536176 -2.591999 0.071101 10 6 0 -0.711011 -1.268288 0.840153 11 6 0 -0.422885 1.610805 0.682646 12 1 0 2.075824 2.348045 -0.002267 13 1 0 3.936435 0.878706 -0.761890 14 1 0 -0.253967 2.669795 0.460802 15 8 0 -1.362675 1.302060 -0.327262 16 16 0 -1.895301 -0.186852 -0.662296 17 8 0 -3.139103 -0.618149 -0.049460 18 1 0 -0.987124 1.473521 1.613590 19 1 0 -0.726515 -2.366905 0.794426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1473983 0.7313748 0.6075395 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4716271229 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999548 -0.025820 -0.003763 -0.014930 Ang= -3.45 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) = -0.362938763026E-01 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 0.9989 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 0.003867384 0.001033632 -0.000696713 2 6 -0.002004519 -0.000992595 0.004795773 3 6 -0.006381105 0.002807590 -0.003043806 4 6 0.006465868 -0.004442292 -0.003455599 5 6 -0.000767836 0.004471428 0.004007810 6 6 0.003621818 -0.002617964 -0.001361865 7 1 -0.012817006 0.004202149 -0.014353229 8 1 -0.000400719 -0.000299896 0.000044512 9 1 -0.000027415 -0.000240709 -0.001228244 10 6 0.011666245 0.020055091 -0.023019168 11 6 0.001431645 -0.005637303 0.011285986 12 1 0.001026508 0.000421218 -0.000836282 13 1 0.000058515 0.000517128 0.000200091 14 1 0.007025106 0.008409878 0.003826398 15 8 -0.019050253 0.003469646 -0.028685562 16 16 0.017291360 -0.048910074 0.059995212 17 8 -0.006937617 0.007466751 -0.009426939 18 1 0.007097487 0.001941233 0.011540804 19 1 -0.011165466 0.008345091 -0.009589177 ------------------------------------------------------------------- Cartesian Forces: Max 0.059995212 RMS 0.013341153 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 0.158890748 RMS 0.032040354 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 6 5 DE= 2.36D-02 DEPred=-2.49D-02 R=-9.48D-01 Trust test=-9.48D-01 RLast= 5.26D-01 DXMaxT set to 1.26D-01 ITU= -1 1 0 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74981. Iteration 1 RMS(Cart)= 0.08096226 RMS(Int)= 0.00560135 Iteration 2 RMS(Cart)= 0.00542742 RMS(Int)= 0.00018424 Iteration 3 RMS(Cart)= 0.00007685 RMS(Int)= 0.00017562 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61976 0.00784 -0.00397 0.00000 -0.00397 2.61579 R2 2.65377 0.00802 0.00724 0.00000 0.00725 2.66102 R3 2.05961 -0.00010 0.00008 0.00000 0.00008 2.05969 R4 2.66706 -0.00312 0.00823 0.00000 0.00822 2.67527 R5 2.05723 0.00012 -0.00026 0.00000 -0.00026 2.05698 R6 2.67232 -0.04335 0.00225 0.00000 0.00224 2.67456 R7 2.78224 -0.01283 -0.01386 0.00000 -0.01386 2.76838 R8 2.65518 -0.00071 0.00857 0.00000 0.00857 2.66375 R9 2.82252 -0.02102 -0.02292 0.00000 -0.02292 2.79960 R10 2.62125 0.00805 -0.00354 0.00000 -0.00352 2.61773 R11 2.05899 0.00066 -0.00026 0.00000 -0.00026 2.05873 R12 2.05620 0.00014 -0.00029 0.00000 -0.00029 2.05591 R13 2.09636 -0.00994 -0.01454 0.00000 -0.01454 2.08181 R14 2.07809 -0.00767 -0.00750 0.00000 -0.00750 2.07059 R15 2.06941 0.00833 -0.00232 0.00000 -0.00232 2.06709 R16 2.67144 -0.00039 0.13052 0.00000 0.13052 2.80195 R17 2.07343 0.00647 -0.00337 0.00000 -0.00337 2.07005 R18 3.05458 0.02681 -0.02946 0.00000 -0.02946 3.02512 R19 2.74409 0.00003 -0.00664 0.00000 -0.00664 2.73745 A1 2.09656 -0.00033 0.00290 0.00000 0.00289 2.09945 A2 2.10303 -0.00033 -0.00027 0.00000 -0.00026 2.10276 A3 2.08360 0.00066 -0.00265 0.00000 -0.00264 2.08096 A4 2.10338 -0.01126 -0.00003 0.00000 -0.00004 2.10335 A5 2.10154 0.00555 0.00104 0.00000 0.00108 2.10262 A6 2.07791 0.00590 -0.00075 0.00000 -0.00070 2.07721 A7 2.08277 0.01196 -0.00398 0.00000 -0.00391 2.07886 A8 2.11145 0.04183 -0.00360 0.00000 -0.00346 2.10798 A9 2.08400 -0.05593 0.00158 0.00000 0.00173 2.08573 A10 2.08115 0.01312 0.00379 0.00000 0.00377 2.08493 A11 2.10320 -0.08668 -0.02818 0.00000 -0.02817 2.07503 A12 2.08259 0.07183 0.02124 0.00000 0.02128 2.10387 A13 2.10944 -0.01246 -0.00279 0.00000 -0.00279 2.10665 A14 2.07485 0.00743 0.00184 0.00000 0.00184 2.07669 A15 2.09890 0.00502 0.00095 0.00000 0.00095 2.09985 A16 2.09296 -0.00102 0.00006 0.00000 0.00008 2.09304 A17 2.08577 0.00097 -0.00160 0.00000 -0.00161 2.08417 A18 2.10436 0.00003 0.00159 0.00000 0.00159 2.10595 A19 1.92541 0.02133 0.05511 0.00000 0.05572 1.98113 A20 1.97606 0.01746 0.02505 0.00000 0.02565 2.00171 A21 1.82182 0.00012 0.03461 0.00000 0.03562 1.85744 A22 2.01484 0.00505 0.01741 0.00000 0.01748 2.03231 A23 1.86307 -0.09212 -0.04638 0.00000 -0.04638 1.81669 A24 2.04051 0.01671 0.01493 0.00000 0.01527 2.05578 A25 1.74064 0.08213 0.02172 0.00000 0.02160 1.76224 A26 1.95218 -0.00654 0.00609 0.00000 0.00622 1.95840 A27 1.81001 -0.00396 -0.02668 0.00000 -0.02665 1.78336 A28 2.17523 -0.15889 -0.05723 0.00000 -0.05723 2.11800 A29 2.05822 -0.00866 0.06485 0.00000 0.06485 2.12307 D1 -0.00304 -0.00735 0.00475 0.00000 0.00474 0.00169 D2 -3.11579 -0.01485 -0.01991 0.00000 -0.01993 -3.13572 D3 3.13786 0.00141 0.01094 0.00000 0.01094 -3.13439 D4 0.02511 -0.00609 -0.01372 0.00000 -0.01373 0.01138 D5 -0.00919 0.00568 0.00827 0.00000 0.00828 -0.00092 D6 -3.13652 0.00670 0.00192 0.00000 0.00191 -3.13461 D7 3.13308 -0.00298 0.00215 0.00000 0.00215 3.13523 D8 0.00575 -0.00197 -0.00420 0.00000 -0.00421 0.00154 D9 0.01125 -0.00370 -0.01960 0.00000 -0.01962 -0.00836 D10 3.04531 -0.03040 -0.06878 0.00000 -0.06884 2.97647 D11 3.12438 0.00370 0.00473 0.00000 0.00473 3.12911 D12 -0.12475 -0.02300 -0.04446 0.00000 -0.04449 -0.16924 D13 -0.00730 0.01634 0.02148 0.00000 0.02148 0.01418 D14 2.94033 0.01428 0.00662 0.00000 0.00655 2.94688 D15 -3.04307 0.03659 0.07039 0.00000 0.07039 -2.97268 D16 -0.09544 0.03454 0.05553 0.00000 0.05546 -0.03998 D17 2.11252 0.02466 0.16998 0.00000 0.16961 2.28213 D18 0.07824 -0.00063 0.06307 0.00000 0.06344 0.14167 D19 -1.13669 0.00207 0.12022 0.00000 0.11985 -1.01684 D20 3.11222 -0.02322 0.01331 0.00000 0.01368 3.12589 D21 -0.00485 -0.01835 -0.00880 0.00000 -0.00879 -0.01365 D22 3.13965 -0.01094 -0.00983 0.00000 -0.00980 3.12985 D23 -2.95480 0.00142 0.01205 0.00000 0.01197 -2.94283 D24 0.18970 0.00883 0.01102 0.00000 0.01096 0.20067 D25 -2.94295 0.03662 0.02922 0.00000 0.02913 -2.91382 D26 -1.02672 0.08204 0.03476 0.00000 0.03478 -0.99193 D27 0.98882 0.02165 -0.02227 0.00000 -0.02220 0.96662 D28 0.00453 0.02808 0.01211 0.00000 0.01202 0.01655 D29 1.92076 0.07350 0.01766 0.00000 0.01768 1.93844 D30 -2.34689 0.01311 -0.03937 0.00000 -0.03930 -2.38619 D31 0.01317 0.00729 -0.00620 0.00000 -0.00621 0.00696 D32 3.14034 0.00628 0.00021 0.00000 0.00021 3.14055 D33 -3.13137 -0.00022 -0.00516 0.00000 -0.00518 -3.13656 D34 -0.00420 -0.00123 0.00125 0.00000 0.00124 -0.00297 D35 0.90380 0.01061 0.10229 0.00000 0.10206 1.00587 D36 3.00603 0.01854 0.11317 0.00000 0.11316 3.11919 D37 -1.26128 0.03922 0.11866 0.00000 0.11890 -1.14238 D38 1.66258 0.03278 0.11072 0.00000 0.11072 1.77330 Item Value Threshold Converged? Maximum Force 0.158891 0.000450 NO RMS Force 0.032040 0.000300 NO Maximum Displacement 0.355652 0.001800 NO RMS Displacement 0.080996 0.001200 NO Predicted change in Energy=-2.363034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.800661 -1.118462 -0.397562 2 6 0 1.593825 -1.555011 0.121115 3 6 0 0.611705 -0.624311 0.537564 4 6 0 0.883910 0.760110 0.426174 5 6 0 2.116367 1.183213 -0.111407 6 6 0 3.066342 0.259391 -0.515137 7 1 0 -1.092896 -0.669021 1.856534 8 1 0 3.553739 -1.835492 -0.724237 9 1 0 1.387517 -2.619349 0.218395 10 6 0 -0.738607 -1.067809 0.892650 11 6 0 -0.222711 1.725256 0.622837 12 1 0 2.313372 2.250689 -0.203873 13 1 0 4.016962 0.586667 -0.930856 14 1 0 -0.029446 2.757145 0.315626 15 8 0 -1.238475 1.318521 -0.377802 16 16 0 -1.851314 -0.160313 -0.388789 17 8 0 -3.162617 -0.443620 0.157705 18 1 0 -0.787044 1.671098 1.560147 19 1 0 -0.865086 -2.155079 0.941929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384216 0.000000 3 C 2.431084 1.415694 0.000000 4 C 2.807402 2.440661 1.415318 0.000000 5 C 2.418233 2.797318 2.439736 1.409596 0.000000 6 C 1.408151 2.421812 2.813245 2.428949 1.385243 7 H 4.521364 3.318905 2.155771 2.827739 4.195585 8 H 1.089943 2.152801 3.422669 3.897253 3.399144 9 H 2.151520 1.088504 2.164239 3.423088 3.885803 10 C 3.767443 2.504570 1.464964 2.488262 3.771751 11 C 4.274192 3.783078 2.494792 1.481483 2.510818 12 H 3.409714 3.886736 3.422138 2.159201 1.089434 13 H 2.161310 3.400739 3.901090 3.418718 2.153979 14 H 4.851646 4.611674 3.448852 2.198770 2.695205 15 O 4.717403 4.065468 2.834724 2.337245 3.368120 16 S 4.749631 3.751555 2.672057 2.998798 4.198154 17 O 6.026974 4.884698 3.797691 4.230298 5.530523 18 H 4.948322 4.259945 2.875948 2.215374 3.385545 19 H 4.038132 2.660839 2.165104 3.438505 4.598127 6 7 8 9 10 6 C 0.000000 7 H 4.877093 0.000000 8 H 2.160975 5.441714 0.000000 9 H 3.412281 3.555240 2.489077 0.000000 10 C 4.268601 1.101647 4.650580 2.717039 0.000000 11 C 3.776455 2.830511 5.362378 4.651021 2.853096 12 H 2.151539 4.936866 4.301879 4.975218 4.639975 13 H 1.087939 5.954574 2.474697 4.302709 5.355176 14 H 4.063600 3.904349 5.917165 5.560929 3.932701 15 O 4.435320 2.993956 5.747445 4.770545 2.749270 16 S 4.937150 2.423934 5.668628 4.111637 1.924513 17 O 6.304512 2.687112 6.915531 5.043927 2.608751 18 H 4.598728 2.378560 6.029675 4.993691 2.819488 19 H 4.838267 1.759764 4.733314 2.411072 1.095711 11 12 13 14 15 11 C 0.000000 12 H 2.718685 0.000000 13 H 4.656734 2.489918 0.000000 14 H 1.093858 2.452585 4.757952 0.000000 15 O 1.482730 3.676249 5.334894 2.003056 0.000000 16 S 2.689071 4.815780 5.940411 3.510978 1.600826 17 O 3.682855 6.113633 7.334359 4.481808 2.663501 18 H 1.095424 3.613899 5.519018 1.817219 2.020828 19 H 3.946070 5.552140 5.904142 5.022001 3.734569 16 17 18 19 16 S 0.000000 17 O 1.448598 0.000000 18 H 2.878383 3.475950 0.000000 19 H 2.592787 2.970311 3.876586 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 2.808517 -1.028833 -0.349690 2 6 0 1.592440 -1.526158 0.086058 3 6 0 0.558649 -0.646544 0.488236 4 6 0 0.788211 0.749474 0.448742 5 6 0 2.031296 1.235017 -0.005072 6 6 0 3.032112 0.360682 -0.395972 7 1 0 -1.208889 -0.803212 1.712413 8 1 0 3.601710 -1.706368 -0.665546 9 1 0 1.418312 -2.599818 0.128194 10 6 0 -0.791986 -1.148397 0.752900 11 6 0 -0.359743 1.668932 0.626482 12 1 0 2.195783 2.311302 -0.042766 13 1 0 3.990954 0.736165 -0.747038 14 1 0 -0.186728 2.718820 0.372856 15 8 0 -1.308102 1.273069 -0.442346 16 16 0 -1.868096 -0.222970 -0.546839 17 8 0 -3.195165 -0.571856 -0.082511 18 1 0 -0.969269 1.556180 1.529654 19 1 0 -0.883180 -2.240303 0.750409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2419685 0.7363269 0.6074145 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7302303643 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005852 -0.000802 -0.003510 Ang= -0.79 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 0.019999 0.002979 0.011423 Ang= 2.66 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) = -0.640392675372E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004916307 0.003090673 -0.000854309 2 6 -0.005284558 0.000667640 0.005752697 3 6 0.009599623 0.002048205 -0.006764589 4 6 0.008349097 -0.008201419 -0.004116545 5 6 -0.003037407 0.003557678 0.005787638 6 6 0.002858605 -0.004831148 -0.000047424 7 1 0.000901805 -0.003562276 0.004435953 8 1 -0.000284083 -0.000288388 0.000064404 9 1 0.000108325 -0.000332169 -0.000644836 10 6 -0.003197864 0.017414741 -0.003047619 11 6 -0.022754229 -0.006194732 -0.011609141 12 1 0.000436301 0.000419054 -0.000697291 13 1 0.000106672 0.000502105 -0.000149286 14 1 0.004014360 0.004802200 0.002150759 15 8 0.011149976 0.019736946 0.006818673 16 16 -0.002984035 -0.039849274 -0.006601515 17 8 -0.006958431 0.005584408 0.004902718 18 1 0.007185718 0.003486611 0.009658707 19 1 -0.005126179 0.001949146 -0.005038994 ------------------------------------------------------------------- Cartesian Forces: Max 0.039849274 RMS 0.008469093 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 0.035471601 RMS 0.008880734 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 6 5 7 ITU= 0 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00491 0.01361 0.01580 0.01739 0.01886 Eigenvalues --- 0.01973 0.02004 0.02068 0.02101 0.02128 Eigenvalues --- 0.02204 0.02940 0.04800 0.05629 0.07759 Eigenvalues --- 0.10309 0.10789 0.12035 0.15780 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16124 0.19385 Eigenvalues --- 0.22000 0.22510 0.23465 0.24294 0.24592 Eigenvalues --- 0.32896 0.34261 0.34337 0.34748 0.34809 Eigenvalues --- 0.34867 0.34950 0.34997 0.35061 0.36210 Eigenvalues --- 0.37676 0.39882 0.41531 0.42450 0.46908 Eigenvalues --- 0.47082 0.48421 0.62305 0.81584 0.99530 Eigenvalues --- 5.30431 RFO step: Lambda=-2.04596191D-02 EMin= 4.91073799D-03 Quartic linear search produced a step of 0.00583. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.04025626 RMS(Int)= 0.00133557 Iteration 2 RMS(Cart)= 0.00135354 RMS(Int)= 0.00009858 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00009857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61579 0.00612 0.00001 0.00593 0.00594 2.62172 R2 2.66102 0.00165 -0.00001 -0.00342 -0.00344 2.65758 R3 2.05969 -0.00003 0.00000 -0.00009 -0.00009 2.05960 R4 2.67527 -0.00444 -0.00002 -0.00829 -0.00831 2.66696 R5 2.05698 0.00025 0.00000 0.00028 0.00028 2.05726 R6 2.67456 -0.02297 0.00000 -0.01408 -0.01408 2.66048 R7 2.76838 0.00117 0.00003 0.01110 0.01113 2.77951 R8 2.66375 -0.00254 -0.00002 -0.00816 -0.00817 2.65558 R9 2.79960 0.00033 0.00004 0.01221 0.01225 2.81185 R10 2.61773 0.00573 0.00001 0.00510 0.00511 2.62284 R11 2.05873 0.00055 0.00000 0.00045 0.00045 2.05919 R12 2.05591 0.00030 0.00000 0.00033 0.00033 2.05624 R13 2.08181 0.00230 0.00003 0.01023 0.01026 2.09207 R14 2.07059 -0.00157 0.00001 0.00453 0.00454 2.07514 R15 2.06709 0.00464 0.00000 0.00424 0.00425 2.07134 R16 2.80195 -0.00030 -0.00025 -0.08043 -0.08068 2.72127 R17 2.07005 0.00439 0.00001 0.00469 0.00470 2.07475 R18 3.02512 0.03547 0.00006 0.03238 0.03244 3.05756 R19 2.73745 0.00706 0.00001 0.00630 0.00631 2.74377 A1 2.09945 -0.00078 -0.00001 -0.00067 -0.00069 2.09876 A2 2.10276 -0.00003 0.00000 -0.00086 -0.00085 2.10191 A3 2.08096 0.00080 0.00001 0.00153 0.00154 2.08250 A4 2.10335 -0.00532 0.00000 -0.00485 -0.00487 2.09847 A5 2.10262 0.00224 0.00000 0.00152 0.00151 2.10413 A6 2.07721 0.00308 0.00000 0.00330 0.00330 2.08051 A7 2.07886 0.00626 0.00001 0.00532 0.00532 2.08419 A8 2.10798 0.02206 0.00001 0.02260 0.02262 2.13060 A9 2.08573 -0.02877 0.00000 -0.02707 -0.02709 2.05864 A10 2.08493 0.00668 -0.00001 0.00486 0.00484 2.08977 A11 2.07503 -0.03182 0.00005 -0.01483 -0.01479 2.06024 A12 2.10387 0.02482 -0.00004 0.01135 0.01131 2.11518 A13 2.10665 -0.00596 0.00001 -0.00493 -0.00494 2.10172 A14 2.07669 0.00357 0.00000 0.00305 0.00305 2.07974 A15 2.09985 0.00238 0.00000 0.00188 0.00188 2.10173 A16 2.09304 -0.00091 0.00000 0.00036 0.00035 2.09339 A17 2.08417 0.00089 0.00000 0.00124 0.00124 2.08541 A18 2.10595 0.00001 0.00000 -0.00164 -0.00164 2.10431 A19 1.98113 -0.00038 -0.00010 -0.02039 -0.02057 1.96056 A20 2.00171 0.00686 -0.00005 0.00333 0.00322 2.00493 A21 1.85744 -0.00215 -0.00006 -0.00749 -0.00767 1.84977 A22 2.03231 0.00002 -0.00003 -0.01147 -0.01181 2.02050 A23 1.81669 -0.01264 0.00009 0.01056 0.01070 1.82739 A24 2.05578 -0.00280 -0.00003 -0.01358 -0.01405 2.04173 A25 1.76224 0.01497 -0.00004 0.00814 0.00816 1.77040 A26 1.95840 -0.00136 -0.00001 -0.00964 -0.01018 1.94822 A27 1.78336 0.00463 0.00005 0.03101 0.03111 1.81447 A28 2.11800 -0.00062 0.00011 0.01997 0.02008 2.13808 A29 2.12307 -0.02003 -0.00013 -0.05538 -0.05550 2.06757 D1 0.00169 -0.00239 -0.00001 -0.00638 -0.00634 -0.00464 D2 -3.13572 -0.00266 0.00004 0.00236 0.00243 -3.13329 D3 -3.13439 -0.00056 -0.00002 -0.00542 -0.00541 -3.13980 D4 0.01138 -0.00082 0.00003 0.00332 0.00336 0.01474 D5 -0.00092 0.00047 -0.00002 -0.00324 -0.00324 -0.00415 D6 -3.13461 0.00167 0.00000 0.00186 0.00185 -3.13276 D7 3.13523 -0.00135 0.00000 -0.00419 -0.00416 3.13107 D8 0.00154 -0.00015 0.00001 0.00091 0.00092 0.00246 D9 -0.00836 0.00140 0.00004 0.01344 0.01344 0.00508 D10 2.97647 -0.00448 0.00013 0.01725 0.01745 2.99392 D11 3.12911 0.00166 -0.00001 0.00482 0.00479 3.13390 D12 -0.16924 -0.00422 0.00009 0.00863 0.00880 -0.16045 D13 0.01418 0.00150 -0.00004 -0.01094 -0.01101 0.00317 D14 2.94688 0.00277 -0.00001 -0.00222 -0.00231 2.94457 D15 -2.97268 0.00271 -0.00014 -0.01919 -0.01926 -2.99194 D16 -0.03998 0.00399 -0.00011 -0.01046 -0.01056 -0.05054 D17 2.28213 -0.00285 -0.00033 -0.07606 -0.07631 2.20582 D18 0.14167 -0.00517 -0.00012 -0.05172 -0.05185 0.08983 D19 -1.01684 -0.00562 -0.00024 -0.06933 -0.06956 -1.08639 D20 3.12589 -0.00793 -0.00002 -0.04499 -0.04509 3.08080 D21 -0.01365 -0.00333 0.00002 0.00163 0.00165 -0.01199 D22 3.12985 -0.00242 0.00002 0.00184 0.00188 3.13172 D23 -2.94283 0.00232 -0.00002 -0.00404 -0.00412 -2.94695 D24 0.20067 0.00323 -0.00002 -0.00383 -0.00390 0.19676 D25 -2.91382 0.00324 -0.00006 -0.00186 -0.00172 -2.91554 D26 -0.99193 0.01341 -0.00007 0.00935 0.00933 -0.98261 D27 0.96662 0.00926 0.00004 0.04799 0.04786 1.01448 D28 0.01655 0.00219 -0.00002 0.00612 0.00626 0.02281 D29 1.93844 0.01237 -0.00003 0.01733 0.01730 1.95574 D30 -2.38619 0.00822 0.00008 0.05597 0.05583 -2.33036 D31 0.00696 0.00235 0.00001 0.00555 0.00553 0.01250 D32 3.14055 0.00113 0.00000 0.00040 0.00041 3.14096 D33 -3.13656 0.00142 0.00001 0.00534 0.00531 -3.13124 D34 -0.00297 0.00021 0.00000 0.00019 0.00019 -0.00278 D35 1.00587 -0.00062 -0.00020 0.04666 0.04661 1.05247 D36 3.11919 0.00077 -0.00022 0.04140 0.04112 -3.12287 D37 -1.14238 0.00578 -0.00023 0.04370 0.04338 -1.09900 D38 1.77330 -0.00125 -0.00022 -0.01484 -0.01505 1.75825 Item Value Threshold Converged? Maximum Force 0.035472 0.000450 NO RMS Force 0.008881 0.000300 NO Maximum Displacement 0.175005 0.001800 NO RMS Displacement 0.040026 0.001200 NO Predicted change in Energy=-6.763363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821626 -1.114465 -0.389036 2 6 0 1.605542 -1.557556 0.110533 3 6 0 0.623562 -0.629048 0.517161 4 6 0 0.886974 0.749437 0.405434 5 6 0 2.119307 1.183901 -0.111659 6 6 0 3.082736 0.263018 -0.499180 7 1 0 -1.039826 -0.676006 1.880031 8 1 0 3.581608 -1.828689 -0.705552 9 1 0 1.401059 -2.622637 0.205172 10 6 0 -0.740514 -1.043150 0.879414 11 6 0 -0.245372 1.695731 0.596138 12 1 0 2.309687 2.252949 -0.202661 13 1 0 4.037533 0.596733 -0.900422 14 1 0 -0.058178 2.730965 0.288413 15 8 0 -1.231643 1.284772 -0.369305 16 16 0 -1.894382 -0.191236 -0.360786 17 8 0 -3.220599 -0.351012 0.208204 18 1 0 -0.777776 1.648670 1.555167 19 1 0 -0.905140 -2.128758 0.893945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387357 0.000000 3 C 2.426583 1.411296 0.000000 4 C 2.801463 2.434240 1.407867 0.000000 5 C 2.419230 2.798019 2.432992 1.405272 0.000000 6 C 1.406332 2.422466 2.806468 2.424109 1.387945 7 H 4.500192 3.302458 2.150926 2.814051 4.172075 8 H 1.089895 2.155074 3.418216 3.891282 3.400989 9 H 2.155383 1.088654 2.162461 3.416910 3.886643 10 C 3.781917 2.521858 1.470855 2.467133 3.757734 11 C 4.274839 3.774330 2.483119 1.487967 2.520844 12 H 3.411201 3.887654 3.415708 2.157415 1.089674 13 H 2.160589 3.402583 3.894518 3.413884 2.155575 14 H 4.851757 4.603370 3.436100 2.198513 2.700909 15 O 4.710172 4.044588 2.808970 2.318478 3.362354 16 S 4.805610 3.786614 2.702317 3.034452 4.250032 17 O 6.119480 4.975633 3.866566 4.256999 5.565327 18 H 4.936652 4.248183 2.868659 2.214023 3.374524 19 H 4.069842 2.691381 2.174403 3.425540 4.596981 6 7 8 9 10 6 C 0.000000 7 H 4.851591 0.000000 8 H 2.160255 5.419555 0.000000 9 H 3.413379 3.542943 2.492903 0.000000 10 C 4.268939 1.107075 4.670110 2.745126 0.000000 11 C 3.785326 2.811525 5.362994 4.638091 2.797656 12 H 2.155308 4.912802 4.304701 4.976271 4.619403 13 H 1.088117 5.927087 2.475583 4.305540 5.356003 14 H 4.071413 3.886429 5.918315 5.549537 3.880568 15 O 4.435619 2.990143 5.742307 4.746471 2.686955 16 S 4.999721 2.446738 5.725957 4.134242 1.896119 17 O 6.372555 2.767019 7.020577 5.149759 2.660902 18 H 4.587366 2.361848 6.017234 4.981353 2.775595 19 H 4.854333 1.760964 4.772771 2.457006 1.098115 11 12 13 14 15 11 C 0.000000 12 H 2.734392 0.000000 13 H 4.668058 2.493065 0.000000 14 H 1.096105 2.465043 4.768975 0.000000 15 O 1.440034 3.675072 5.340384 1.975117 0.000000 16 S 2.682459 4.865516 6.008304 3.511747 1.617991 17 O 3.632027 6.126457 7.403225 4.416550 2.639176 18 H 1.097909 3.603823 5.506695 1.814896 2.010474 19 H 3.892390 5.544097 5.922674 4.970002 3.654393 16 17 18 19 16 S 0.000000 17 O 1.451939 0.000000 18 H 2.881482 3.432261 0.000000 19 H 2.511363 2.998662 3.836978 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 2.842775 -1.012837 -0.335062 2 6 0 1.618727 -1.520674 0.075506 3 6 0 0.581243 -0.646677 0.464754 4 6 0 0.797821 0.743909 0.426649 5 6 0 2.039377 1.244490 -0.000843 6 6 0 3.057008 0.376598 -0.371761 7 1 0 -1.151750 -0.813295 1.727869 8 1 0 3.645647 -1.684799 -0.637937 9 1 0 1.449973 -2.595509 0.113186 10 6 0 -0.783999 -1.124739 0.731185 11 6 0 -0.378466 1.639905 0.592740 12 1 0 2.193708 2.322622 -0.035527 13 1 0 4.019094 0.761571 -0.703703 14 1 0 -0.214082 2.693793 0.340263 15 8 0 -1.293687 1.237411 -0.443632 16 16 0 -1.899302 -0.260164 -0.535258 17 8 0 -3.247831 -0.492148 -0.049686 18 1 0 -0.960747 1.531370 1.517170 19 1 0 -0.907790 -2.215090 0.690349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3135573 0.7228766 0.5998042 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7919304430 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001889 -0.000615 -0.000712 Ang= 0.24 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) = -0.693031947356E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003829968 0.002379906 -0.000426616 2 6 -0.004092693 -0.000800483 0.005903037 3 6 0.002723695 -0.001879909 -0.007451102 4 6 0.008920152 -0.001836613 -0.003028184 5 6 -0.000868311 0.003945105 0.004872195 6 6 0.002458166 -0.003912906 -0.000324424 7 1 0.000595051 -0.003134186 0.001366550 8 1 -0.000416709 -0.000275061 0.000109380 9 1 0.000237921 -0.000123810 -0.000892058 10 6 -0.007392924 0.006401511 0.000644963 11 6 -0.009428315 -0.000950479 0.000041074 12 1 0.000571842 0.000145034 -0.000743667 13 1 0.000065485 0.000485752 -0.000019210 14 1 0.004347841 0.005619854 0.002237544 15 8 -0.004977061 0.015928738 -0.009535050 16 16 -0.000888322 -0.029977332 -0.006217122 17 8 -0.001294209 0.003488164 0.006084938 18 1 0.007192850 0.003638040 0.009489023 19 1 -0.001584427 0.000858673 -0.002111271 ------------------------------------------------------------------- Cartesian Forces: Max 0.029977332 RMS 0.006025662 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 0.025057952 RMS 0.006261493 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 7 8 DE= -5.26D-03 DEPred=-6.76D-03 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.1213D-01 6.3173D-01 Trust test= 7.78D-01 RLast= 2.11D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00522 0.01460 0.01564 0.01739 0.01946 Eigenvalues --- 0.01977 0.02065 0.02100 0.02113 0.02188 Eigenvalues --- 0.02248 0.02707 0.04679 0.05500 0.08633 Eigenvalues --- 0.10455 0.10947 0.14607 0.15899 0.15999 Eigenvalues --- 0.15999 0.16001 0.16132 0.16148 0.21990 Eigenvalues --- 0.22040 0.22503 0.23556 0.24360 0.30623 Eigenvalues --- 0.33507 0.34320 0.34430 0.34733 0.34810 Eigenvalues --- 0.34872 0.34996 0.35058 0.35061 0.37442 Eigenvalues --- 0.39131 0.40387 0.41631 0.42372 0.46950 Eigenvalues --- 0.48400 0.54989 0.66993 0.75928 0.99514 Eigenvalues --- 4.34770 RFO step: Lambda=-1.17418541D-02 EMin= 5.21974656D-03 Quartic linear search produced a step of 0.46461. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.12603796 RMS(Int)= 0.01268691 Iteration 2 RMS(Cart)= 0.01556795 RMS(Int)= 0.00151987 Iteration 3 RMS(Cart)= 0.00031817 RMS(Int)= 0.00150196 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00150196 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62172 0.00475 0.00276 0.01101 0.01354 2.63526 R2 2.65758 0.00118 -0.00160 -0.00870 -0.01059 2.64699 R3 2.05960 -0.00014 -0.00004 -0.00053 -0.00057 2.05903 R4 2.66696 -0.00263 -0.00386 -0.01404 -0.01785 2.64912 R5 2.05726 0.00000 0.00013 0.00005 0.00018 2.05744 R6 2.66048 -0.00362 -0.00654 0.00521 -0.00104 2.65944 R7 2.77951 0.00659 0.00517 0.02830 0.03347 2.81298 R8 2.65558 -0.00020 -0.00380 -0.00875 -0.01230 2.64328 R9 2.81185 0.00268 0.00569 0.04443 0.05012 2.86197 R10 2.62284 0.00433 0.00237 0.01053 0.01285 2.63569 R11 2.05919 0.00030 0.00021 0.00068 0.00089 2.06007 R12 2.05624 0.00021 0.00016 0.00071 0.00086 2.05711 R13 2.09207 0.00003 0.00477 0.01155 0.01632 2.10839 R14 2.07514 -0.00064 0.00211 0.01084 0.01295 2.08809 R15 2.07134 0.00542 0.00197 0.01579 0.01777 2.08911 R16 2.72127 0.01440 -0.03749 -0.05905 -0.09653 2.62474 R17 2.07475 0.00464 0.00218 0.01518 0.01736 2.09211 R18 3.05756 0.02506 0.01507 0.06634 0.08141 3.13897 R19 2.74377 0.00318 0.00293 0.01250 0.01543 2.75920 A1 2.09876 0.00082 -0.00032 -0.00005 -0.00056 2.09820 A2 2.10191 -0.00091 -0.00039 -0.00374 -0.00405 2.09786 A3 2.08250 0.00009 0.00071 0.00377 0.00457 2.08707 A4 2.09847 -0.00228 -0.00226 -0.00239 -0.00449 2.09399 A5 2.10413 0.00056 0.00070 -0.00242 -0.00181 2.10232 A6 2.08051 0.00172 0.00153 0.00482 0.00626 2.08677 A7 2.08419 0.00125 0.00247 0.00353 0.00620 2.09038 A8 2.13060 0.00777 0.01051 0.00377 0.01347 2.14407 A9 2.05864 -0.00912 -0.01259 0.00003 -0.01348 2.04517 A10 2.08977 0.00420 0.00225 0.00111 0.00262 2.09239 A11 2.06024 -0.02041 -0.00687 0.01837 0.00947 2.06971 A12 2.11518 0.01620 0.00526 -0.00148 0.00168 2.11686 A13 2.10172 -0.00403 -0.00229 -0.00347 -0.00532 2.09639 A14 2.07974 0.00280 0.00142 0.00541 0.00645 2.08619 A15 2.10173 0.00122 0.00087 -0.00200 -0.00149 2.10023 A16 2.09339 0.00001 0.00016 0.00124 0.00138 2.09477 A17 2.08541 0.00044 0.00058 0.00323 0.00379 2.08920 A18 2.10431 -0.00045 -0.00076 -0.00433 -0.00510 2.09921 A19 1.96056 0.00072 -0.00956 -0.02676 -0.03726 1.92331 A20 2.00493 0.00151 0.00150 -0.02137 -0.02076 1.98417 A21 1.84977 -0.00128 -0.00356 -0.02613 -0.03146 1.81831 A22 2.02050 0.00363 -0.00549 -0.03533 -0.04562 1.97488 A23 1.82739 -0.01185 0.00497 0.07099 0.07622 1.90361 A24 2.04173 -0.00679 -0.00653 -0.05563 -0.06809 1.97365 A25 1.77040 0.01224 0.00379 0.03004 0.03471 1.80511 A26 1.94822 -0.00156 -0.00473 -0.03415 -0.04634 1.90188 A27 1.81447 0.00705 0.01445 0.06580 0.08138 1.89585 A28 2.13808 -0.01880 0.00933 -0.00840 0.00093 2.13901 A29 2.06757 -0.01291 -0.02579 -0.11144 -0.13723 1.93033 D1 -0.00464 -0.00112 -0.00294 -0.00213 -0.00501 -0.00966 D2 -3.13329 -0.00146 0.00113 -0.00326 -0.00195 -3.13524 D3 -3.13980 -0.00011 -0.00251 0.00196 -0.00058 -3.14038 D4 0.01474 -0.00045 0.00156 0.00083 0.00249 0.01723 D5 -0.00415 0.00046 -0.00150 0.00980 0.00825 0.00410 D6 -3.13276 0.00087 0.00086 -0.00241 -0.00157 -3.13433 D7 3.13107 -0.00054 -0.00193 0.00573 0.00381 3.13489 D8 0.00246 -0.00013 0.00043 -0.00648 -0.00600 -0.00354 D9 0.00508 0.00017 0.00625 -0.01306 -0.00683 -0.00175 D10 2.99392 -0.00145 0.00811 0.04396 0.05264 3.04656 D11 3.13390 0.00049 0.00222 -0.01200 -0.00993 3.12397 D12 -0.16045 -0.00112 0.00409 0.04502 0.04954 -0.11090 D13 0.00317 0.00145 -0.00512 0.02064 0.01554 0.01871 D14 2.94457 0.00324 -0.00107 0.11941 0.11842 3.06299 D15 -2.99194 0.00156 -0.00895 -0.03435 -0.04287 -3.03480 D16 -0.05054 0.00335 -0.00490 0.06441 0.06002 0.00948 D17 2.20582 -0.00244 -0.03546 -0.11859 -0.15332 2.05249 D18 0.08983 -0.00244 -0.02409 -0.04613 -0.07089 0.01893 D19 -1.08639 -0.00318 -0.03232 -0.06208 -0.09372 -1.18011 D20 3.08080 -0.00318 -0.02095 0.01038 -0.01129 3.06951 D21 -0.01199 -0.00211 0.00077 -0.01316 -0.01234 -0.02433 D22 3.13172 -0.00142 0.00087 0.01364 0.01450 -3.13697 D23 -2.94695 0.00038 -0.00192 -0.11743 -0.11898 -3.06593 D24 0.19676 0.00106 -0.00181 -0.09063 -0.09214 0.10462 D25 -2.91554 0.00024 -0.00080 -0.02122 -0.01882 -2.93436 D26 -0.98261 0.00936 0.00433 0.04225 0.04697 -0.93563 D27 1.01448 0.00651 0.02223 0.14287 0.16125 1.17573 D28 0.02281 0.00054 0.00291 0.07941 0.08570 0.10851 D29 1.95574 0.00965 0.00804 0.14288 0.15149 2.10723 D30 -2.33036 0.00680 0.02594 0.24350 0.26577 -2.06460 D31 0.01250 0.00113 0.00257 -0.00210 0.00047 0.01296 D32 3.14096 0.00072 0.00019 0.01030 0.01041 -3.13182 D33 -3.13124 0.00044 0.00247 -0.02923 -0.02657 3.12537 D34 -0.00278 0.00003 0.00009 -0.01683 -0.01663 -0.01941 D35 1.05247 -0.00905 0.02165 -0.09878 -0.07569 0.97679 D36 -3.12287 -0.00447 0.01910 -0.09724 -0.07731 3.08300 D37 -1.09900 0.00087 0.02015 -0.10032 -0.08244 -1.18144 D38 1.75825 -0.01040 -0.00699 -0.12118 -0.12817 1.63008 Item Value Threshold Converged? Maximum Force 0.025058 0.000450 NO RMS Force 0.006261 0.000300 NO Maximum Displacement 0.759126 0.001800 NO RMS Displacement 0.135596 0.001200 NO Predicted change in Energy=-8.151279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.877365 -1.110050 -0.314888 2 6 0 1.626259 -1.570088 0.094729 3 6 0 0.607216 -0.655213 0.394301 4 6 0 0.852908 0.725931 0.282008 5 6 0 2.104282 1.178431 -0.149086 6 6 0 3.116935 0.264395 -0.439574 7 1 0 -1.044675 -0.760911 1.760876 8 1 0 3.671671 -1.817962 -0.549733 9 1 0 1.437621 -2.637327 0.198624 10 6 0 -0.783002 -1.074051 0.722471 11 6 0 -0.294740 1.687126 0.511561 12 1 0 2.289707 2.249652 -0.229820 13 1 0 4.094617 0.614017 -0.766522 14 1 0 -0.063107 2.722635 0.201378 15 8 0 -1.355005 1.333070 -0.312857 16 16 0 -2.030864 -0.184213 -0.297990 17 8 0 -3.173508 -0.228746 0.609916 18 1 0 -0.649969 1.696453 1.560076 19 1 0 -0.927507 -2.169528 0.725543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394520 0.000000 3 C 2.421447 1.401852 0.000000 4 C 2.797416 2.429990 1.407314 0.000000 5 C 2.421217 2.800412 2.428729 1.398762 0.000000 6 C 1.400728 2.423411 2.799950 2.420644 1.394745 7 H 4.451190 3.250339 2.146495 2.828175 4.162323 8 H 1.089593 2.158815 3.410876 3.886980 3.405231 9 H 2.160818 1.088750 2.157925 3.414725 3.889132 10 C 3.804694 2.538632 1.488565 2.471871 3.764266 11 C 4.309230 3.804396 2.512733 1.514492 2.539789 12 H 3.411770 3.890490 3.414461 2.155942 1.090144 13 H 2.158259 3.406590 3.888499 3.408903 2.158987 14 H 4.858227 4.614412 3.449116 2.198274 2.684206 15 O 4.886900 4.181195 2.881605 2.365874 3.466612 16 S 4.994815 3.930577 2.767774 3.079108 4.356421 17 O 6.184256 5.010228 3.810805 4.151019 5.514644 18 H 4.882011 4.242493 2.910305 2.198638 3.282603 19 H 4.084365 2.697958 2.181340 3.427869 4.600603 6 7 8 9 10 6 C 0.000000 7 H 4.817908 0.000000 8 H 2.157794 5.357256 0.000000 9 H 3.412826 3.481862 2.494469 0.000000 10 C 4.283842 1.115712 4.692123 2.765758 0.000000 11 C 3.816851 2.848873 5.398556 4.669036 2.811936 12 H 2.160914 4.913702 4.307859 4.979175 4.625517 13 H 1.088574 5.889864 2.477983 4.308407 5.371950 14 H 4.070188 3.940889 5.927035 5.566092 3.899309 15 O 4.599606 2.963348 5.937388 4.881027 2.682037 16 S 5.169249 2.354587 5.937291 4.277240 1.841280 17 O 6.396428 2.477869 7.122280 5.218518 2.538056 18 H 4.498773 2.496949 5.956423 4.999323 2.897408 19 H 4.861994 1.752097 4.785641 2.467855 1.104971 11 12 13 14 15 11 C 0.000000 12 H 2.746898 0.000000 13 H 4.695904 2.494204 0.000000 14 H 1.105507 2.438315 4.761278 0.000000 15 O 1.388950 3.759115 5.515544 1.965789 0.000000 16 S 2.677949 4.959404 6.195016 3.545589 1.661071 17 O 3.459414 6.057585 7.445165 4.307221 2.568606 18 H 1.107095 3.485894 5.394055 1.800977 2.033962 19 H 3.914072 5.549084 5.932631 4.995517 3.678209 16 17 18 19 16 S 0.000000 17 O 1.460107 0.000000 18 H 2.982648 3.313223 0.000000 19 H 2.491283 2.970610 3.964755 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 2.951742 -0.958063 -0.229528 2 6 0 1.700834 -1.508911 0.047027 3 6 0 0.610713 -0.670345 0.318384 4 6 0 0.784886 0.726137 0.312452 5 6 0 2.038174 1.270914 0.014088 6 6 0 3.121175 0.432248 -0.248703 7 1 0 -1.134318 -0.952583 1.536025 8 1 0 3.801257 -1.606424 -0.442051 9 1 0 1.566114 -2.589076 0.068743 10 6 0 -0.774635 -1.181985 0.505095 11 6 0 -0.430405 1.608801 0.506511 12 1 0 2.167654 2.353341 0.015394 13 1 0 4.099805 0.853323 -0.472245 14 1 0 -0.234925 2.673293 0.281146 15 8 0 -1.400831 1.255475 -0.422260 16 16 0 -1.987712 -0.292622 -0.556880 17 8 0 -3.193494 -0.456890 0.249977 18 1 0 -0.866583 1.529925 1.520999 19 1 0 -0.855917 -2.281289 0.428380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3932891 0.7035529 0.5798704 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1950324710 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.005756 -0.002359 -0.007475 Ang= -1.11 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) = -0.737050986149E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001113001 0.000577851 -0.000433970 2 6 -0.001381198 -0.002276591 0.003003131 3 6 -0.010736968 0.000522488 -0.006123335 4 6 -0.001472053 0.005021169 -0.001218618 5 6 0.000807420 0.002671631 0.004561360 6 6 0.001418409 -0.001168663 -0.000127025 7 1 0.003163516 -0.004368095 0.003828965 8 1 -0.000374191 -0.000316144 0.000363207 9 1 0.000560818 -0.000037201 -0.000968511 10 6 0.009476576 0.000024347 0.007673249 11 6 0.022575612 0.001536147 0.016833162 12 1 0.000459135 -0.000364527 -0.001426058 13 1 -0.000190498 0.000412890 -0.000113519 14 1 0.001731183 0.002777555 -0.000093949 15 8 -0.021031935 0.001689218 -0.023544783 16 16 -0.000711360 -0.012520607 -0.001531610 17 8 -0.007373331 0.002133059 0.000213141 18 1 0.003399563 0.000607986 0.003104218 19 1 -0.001433698 0.003077487 -0.003999057 ------------------------------------------------------------------- Cartesian Forces: Max 0.023544783 RMS 0.006624964 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 0.039201369 RMS 0.005820657 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 9 DE= -4.40D-03 DEPred=-8.15D-03 R= 5.40D-01 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 3.5676D-01 1.6914D+00 Trust test= 5.40D-01 RLast= 5.64D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00698 0.01070 0.01558 0.01726 0.01957 Eigenvalues --- 0.01981 0.02068 0.02099 0.02125 0.02191 Eigenvalues --- 0.02333 0.04050 0.05186 0.06978 0.09220 Eigenvalues --- 0.10269 0.10949 0.15722 0.15994 0.15999 Eigenvalues --- 0.16000 0.16018 0.16152 0.17776 0.21680 Eigenvalues --- 0.22001 0.22560 0.24178 0.24683 0.29064 Eigenvalues --- 0.33536 0.34317 0.34706 0.34805 0.34858 Eigenvalues --- 0.34961 0.35005 0.35044 0.35064 0.36525 Eigenvalues --- 0.38088 0.39954 0.41612 0.42401 0.46952 Eigenvalues --- 0.47446 0.49068 0.65848 0.71210 0.98351 Eigenvalues --- 3.88215 RFO step: Lambda=-1.15744105D-02 EMin= 6.98414447D-03 Quartic linear search produced a step of -0.21730. Iteration 1 RMS(Cart)= 0.07657617 RMS(Int)= 0.00736624 Iteration 2 RMS(Cart)= 0.00759788 RMS(Int)= 0.00037769 Iteration 3 RMS(Cart)= 0.00010700 RMS(Int)= 0.00037157 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63526 0.00070 -0.00294 0.01005 0.00716 2.64242 R2 2.64699 -0.00039 0.00230 -0.00423 -0.00197 2.64502 R3 2.05903 -0.00015 0.00012 -0.00077 -0.00064 2.05839 R4 2.64912 0.00116 0.00388 -0.00814 -0.00417 2.64495 R5 2.05744 -0.00015 -0.00004 -0.00041 -0.00045 2.05699 R6 2.65944 0.00331 0.00023 0.01059 0.01086 2.67030 R7 2.81298 -0.00846 -0.00727 0.01378 0.00650 2.81949 R8 2.64328 0.00194 0.00267 -0.00246 0.00017 2.64345 R9 2.86197 -0.00209 -0.01089 0.01583 0.00494 2.86691 R10 2.63569 0.00112 -0.00279 0.01002 0.00714 2.64282 R11 2.06007 -0.00017 -0.00019 0.00012 -0.00008 2.06000 R12 2.05711 0.00000 -0.00019 0.00048 0.00029 2.05740 R13 2.10839 0.00160 -0.00355 0.00805 0.00451 2.11290 R14 2.08809 -0.00287 -0.00282 0.00066 -0.00215 2.08594 R15 2.08911 0.00299 -0.00386 0.01920 0.01533 2.10444 R16 2.62474 0.03920 0.02098 0.08937 0.11035 2.73508 R17 2.09211 0.00185 -0.00377 0.01569 0.01192 2.10402 R18 3.13897 0.01277 -0.01769 0.06404 0.04635 3.18532 R19 2.75920 0.00584 -0.00335 0.01098 0.00763 2.76683 A1 2.09820 0.00030 0.00012 0.00314 0.00332 2.10152 A2 2.09786 -0.00071 0.00088 -0.00674 -0.00590 2.09196 A3 2.08707 0.00042 -0.00099 0.00366 0.00263 2.08970 A4 2.09399 0.00076 0.00098 -0.00258 -0.00145 2.09254 A5 2.10232 -0.00126 0.00039 -0.00536 -0.00512 2.09720 A6 2.08677 0.00048 -0.00136 0.00765 0.00611 2.09288 A7 2.09038 -0.00073 -0.00135 -0.00063 -0.00255 2.08783 A8 2.14407 -0.00509 -0.00293 -0.00451 -0.00832 2.13575 A9 2.04517 0.00606 0.00293 0.01231 0.01437 2.05954 A10 2.09239 -0.00087 -0.00057 0.00552 0.00533 2.09772 A11 2.06971 0.00609 -0.00206 -0.01877 -0.02054 2.04918 A12 2.11686 -0.00529 -0.00037 0.01416 0.01412 2.13098 A13 2.09639 0.00061 0.00116 -0.00663 -0.00561 2.09078 A14 2.08619 0.00064 -0.00140 0.01061 0.00920 2.09539 A15 2.10023 -0.00120 0.00032 -0.00355 -0.00323 2.09700 A16 2.09477 -0.00003 -0.00030 0.00139 0.00100 2.09577 A17 2.08920 0.00047 -0.00082 0.00394 0.00313 2.09233 A18 2.09921 -0.00044 0.00111 -0.00536 -0.00423 2.09498 A19 1.92331 -0.00340 0.00810 -0.03153 -0.02350 1.89981 A20 1.98417 0.00153 0.00451 -0.01317 -0.00872 1.97545 A21 1.81831 -0.00035 0.00684 -0.02794 -0.02123 1.79708 A22 1.97488 -0.00488 0.00991 -0.02537 -0.01481 1.96007 A23 1.90361 0.00382 -0.01656 -0.00653 -0.02280 1.88082 A24 1.97365 -0.00050 0.01479 -0.05576 -0.03998 1.93367 A25 1.80511 -0.00326 -0.00754 0.05046 0.04235 1.84745 A26 1.90188 0.00022 0.01007 -0.02954 -0.02003 1.88185 A27 1.89585 0.00481 -0.01768 0.08173 0.06344 1.95930 A28 2.13901 0.01507 -0.00020 -0.05468 -0.05488 2.08413 A29 1.93033 -0.00295 0.02982 -0.07804 -0.04822 1.88211 D1 -0.00966 0.00038 0.00109 -0.00387 -0.00292 -0.01258 D2 -3.13524 0.00171 0.00042 0.01709 0.01721 -3.11803 D3 -3.14038 -0.00056 0.00013 -0.01010 -0.00997 3.13284 D4 0.01723 0.00076 -0.00054 0.01087 0.01016 0.02739 D5 0.00410 -0.00099 -0.00179 -0.00750 -0.00929 -0.00519 D6 -3.13433 -0.00028 0.00034 0.00305 0.00345 -3.13088 D7 3.13489 -0.00006 -0.00083 -0.00138 -0.00231 3.13258 D8 -0.00354 0.00065 0.00130 0.00917 0.01043 0.00689 D9 -0.00175 0.00146 0.00148 0.01777 0.01931 0.01755 D10 3.04656 0.00503 -0.01144 0.11193 0.09989 -3.13674 D11 3.12397 0.00014 0.00216 -0.00313 -0.00088 3.12309 D12 -0.11090 0.00370 -0.01077 0.09103 0.07970 -0.03120 D13 0.01871 -0.00273 -0.00338 -0.02028 -0.02368 -0.00497 D14 3.06299 -0.00380 -0.02573 -0.00898 -0.03461 3.02838 D15 -3.03480 -0.00553 0.00931 -0.10835 -0.09961 -3.13441 D16 0.00948 -0.00661 -0.01304 -0.09705 -0.11054 -0.10106 D17 2.05249 -0.00761 0.03332 -0.25524 -0.22197 1.83052 D18 0.01893 -0.00584 0.01541 -0.19048 -0.17523 -0.15630 D19 -1.18011 -0.00445 0.02036 -0.16398 -0.14346 -1.32357 D20 3.06951 -0.00268 0.00245 -0.09923 -0.09672 2.97279 D21 -0.02433 0.00212 0.00268 0.00906 0.01163 -0.01270 D22 -3.13697 0.00012 -0.00315 -0.00778 -0.01103 3.13519 D23 -3.06593 0.00257 0.02585 -0.00066 0.02508 -3.04084 D24 0.10462 0.00057 0.02002 -0.01750 0.00242 0.10704 D25 -2.93436 -0.00158 0.00409 0.01809 0.02184 -2.91252 D26 -0.93563 -0.00600 -0.01021 0.06148 0.05109 -0.88455 D27 1.17573 0.00248 -0.03504 0.12402 0.08942 1.26514 D28 0.10851 -0.00240 -0.01862 0.02902 0.01012 0.11863 D29 2.10723 -0.00682 -0.03292 0.07241 0.03937 2.14660 D30 -2.06460 0.00166 -0.05775 0.13495 0.07770 -1.98690 D31 0.01296 -0.00026 -0.00010 0.00483 0.00482 0.01778 D32 -3.13182 -0.00097 -0.00226 -0.00577 -0.00793 -3.13974 D33 3.12537 0.00179 0.00577 0.02204 0.02771 -3.13011 D34 -0.01941 0.00107 0.00361 0.01145 0.01497 -0.00445 D35 0.97679 0.00759 0.01645 0.06841 0.08445 1.06124 D36 3.08300 0.00199 0.01680 0.06318 0.07867 -3.12151 D37 -1.18144 0.00270 0.01791 0.08909 0.10872 -1.07272 D38 1.63008 0.01258 0.02785 0.06420 0.09205 1.72214 Item Value Threshold Converged? Maximum Force 0.039201 0.000450 NO RMS Force 0.005821 0.000300 NO Maximum Displacement 0.293573 0.001800 NO RMS Displacement 0.077929 0.001200 NO Predicted change in Energy=-7.760244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.867394 -1.102533 -0.317578 2 6 0 1.599472 -1.557168 0.057846 3 6 0 0.590658 -0.636488 0.363872 4 6 0 0.856719 0.748118 0.269953 5 6 0 2.122918 1.196203 -0.120874 6 6 0 3.131137 0.269345 -0.404225 7 1 0 -0.889323 -0.904102 1.877901 8 1 0 3.654442 -1.819521 -0.547697 9 1 0 1.404950 -2.624584 0.145236 10 6 0 -0.779195 -1.060204 0.776245 11 6 0 -0.309745 1.698258 0.465402 12 1 0 2.324028 2.264789 -0.198386 13 1 0 4.118543 0.613798 -0.707068 14 1 0 -0.066065 2.737523 0.148066 15 8 0 -1.384332 1.262186 -0.400570 16 16 0 -2.043114 -0.275312 -0.192354 17 8 0 -3.273263 -0.134097 0.588993 18 1 0 -0.617229 1.731789 1.534977 19 1 0 -0.951789 -2.144379 0.661272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398307 0.000000 3 C 2.421796 1.399645 0.000000 4 C 2.795159 2.431258 1.413062 0.000000 5 C 2.424278 2.808378 2.437530 1.398851 0.000000 6 C 1.399684 2.428097 2.804378 2.420066 1.398521 7 H 4.355735 3.151697 2.134069 2.892057 4.180907 8 H 1.089253 2.158336 3.408415 3.884401 3.409155 9 H 2.160921 1.088510 2.159491 3.419245 3.896757 10 C 3.807342 2.533994 1.492008 2.490498 3.783974 11 C 4.307168 3.795920 2.504411 1.517104 2.552181 12 H 3.412962 3.898460 3.426093 2.161626 1.090105 13 H 2.159368 3.412317 3.893083 3.407654 2.159940 14 H 4.854691 4.607224 3.444097 2.196387 2.690657 15 O 4.865794 4.130616 2.844278 2.395032 3.519003 16 S 4.981271 3.869649 2.715988 3.109689 4.418855 17 O 6.282309 5.103997 3.902943 4.235191 5.602890 18 H 4.858800 4.232365 2.905033 2.177250 3.246090 19 H 4.077958 2.686609 2.177459 3.433711 4.607067 6 7 8 9 10 6 C 0.000000 7 H 4.769610 0.000000 8 H 2.158192 5.231378 0.000000 9 H 3.414155 3.350504 2.487669 0.000000 10 C 4.295569 1.118098 4.688979 2.759701 0.000000 11 C 3.825927 3.017175 5.395916 4.661507 2.815337 12 H 2.162312 4.967742 4.309711 4.986858 4.651395 13 H 1.088730 5.836507 2.482304 4.310120 5.384268 14 H 4.076644 4.114792 5.923926 5.560223 3.914830 15 O 4.623333 3.182652 5.908283 4.815079 2.672935 16 S 5.207150 2.452053 5.913796 4.185951 1.775311 17 O 6.493503 2.817332 7.219821 5.318376 2.667042 18 H 4.466486 2.671995 5.932664 4.999858 2.897781 19 H 4.861238 1.738498 4.773311 2.459900 1.103831 11 12 13 14 15 11 C 0.000000 12 H 2.774587 0.000000 13 H 4.707491 2.490946 0.000000 14 H 1.113622 2.460904 4.769947 0.000000 15 O 1.447343 3.846820 5.549412 2.053156 0.000000 16 S 2.707801 5.052135 6.246716 3.619638 1.685600 17 O 3.486436 6.140381 7.541745 4.327440 2.548902 18 H 1.113401 3.455377 5.357631 1.799668 2.134319 19 H 3.900826 5.559744 5.931961 4.988071 3.594341 16 17 18 19 16 S 0.000000 17 O 1.464142 0.000000 18 H 3.007536 3.380966 0.000000 19 H 2.326602 3.071759 3.987477 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 2.945170 -0.975888 -0.234746 2 6 0 1.673229 -1.505620 0.003605 3 6 0 0.601679 -0.649086 0.281338 4 6 0 0.810553 0.748360 0.297505 5 6 0 2.082328 1.272518 0.043280 6 6 0 3.151732 0.408290 -0.212344 7 1 0 -0.982297 -1.076804 1.646009 8 1 0 3.780405 -1.643410 -0.442759 9 1 0 1.521533 -2.583503 0.006933 10 6 0 -0.776167 -1.154594 0.549833 11 6 0 -0.410353 1.635227 0.453906 12 1 0 2.239729 2.351176 0.050402 13 1 0 4.143559 0.811953 -0.408987 14 1 0 -0.189777 2.702353 0.224250 15 8 0 -1.390019 1.214523 -0.524902 16 16 0 -1.992142 -0.358906 -0.469978 17 8 0 -3.286770 -0.320103 0.212771 18 1 0 -0.804746 1.584942 1.493900 19 1 0 -0.888855 -2.234816 0.352698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4296955 0.6931706 0.5722148 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1066233859 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.009759 -0.000520 0.004148 Ang= 1.22 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) = -0.740581778713E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137416 0.000987357 -0.000223856 2 6 0.000752210 -0.000974067 0.003625277 3 6 -0.004332010 0.004556914 -0.001338359 4 6 -0.007006610 0.002086422 -0.004615542 5 6 -0.001238381 -0.000524377 0.002729842 6 6 -0.000559987 -0.000985119 -0.000169152 7 1 -0.001500226 0.001300629 -0.002214700 8 1 -0.000178155 -0.000213517 0.000000484 9 1 0.000299183 -0.000000848 -0.001381214 10 6 0.015534113 -0.011415652 0.017541677 11 6 0.005687553 -0.005320679 -0.001235095 12 1 -0.000001729 -0.000611874 -0.000445557 13 1 -0.000070670 0.000169364 0.000324126 14 1 -0.005036630 -0.004627423 -0.002408399 15 8 0.012258616 0.011791558 0.010237856 16 16 -0.019823058 0.012763618 -0.019865186 17 8 0.005934375 -0.002914368 0.004623987 18 1 -0.003647579 -0.000894623 -0.005799234 19 1 0.003066402 -0.005173317 0.000613044 ------------------------------------------------------------------- Cartesian Forces: Max 0.019865186 RMS 0.006545479 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 0.063045519 RMS 0.015055585 Search for a local minimum. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.53D-04 DEPred=-7.76D-03 R= 4.55D-02 Trust test= 4.55D-02 RLast= 4.87D-01 DXMaxT set to 1.78D-01 ITU= -1 1 1 0 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00694 0.01264 0.01559 0.01730 0.01957 Eigenvalues --- 0.01980 0.02066 0.02098 0.02125 0.02190 Eigenvalues --- 0.02299 0.04943 0.05567 0.07223 0.09842 Eigenvalues --- 0.10130 0.11844 0.15679 0.15989 0.15999 Eigenvalues --- 0.16000 0.16057 0.16148 0.18268 0.21999 Eigenvalues --- 0.22534 0.22907 0.24414 0.25490 0.29220 Eigenvalues --- 0.33907 0.34334 0.34420 0.34723 0.34810 Eigenvalues --- 0.34873 0.34997 0.35017 0.35061 0.37870 Eigenvalues --- 0.39261 0.40410 0.41839 0.42550 0.46938 Eigenvalues --- 0.47559 0.48756 0.66050 0.75146 0.99481 Eigenvalues --- 4.19505 RFO step: Lambda=-4.29124167D-03 EMin= 6.94480954D-03 Quartic linear search produced a step of -0.49401. Iteration 1 RMS(Cart)= 0.05065833 RMS(Int)= 0.00285300 Iteration 2 RMS(Cart)= 0.00306008 RMS(Int)= 0.00015682 Iteration 3 RMS(Cart)= 0.00001761 RMS(Int)= 0.00015653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64242 -0.00417 -0.00354 -0.00136 -0.00489 2.63753 R2 2.64502 -0.00666 0.00097 -0.00196 -0.00094 2.64408 R3 2.05839 0.00001 0.00032 -0.00019 0.00013 2.05852 R4 2.64495 0.00267 0.00206 0.00472 0.00673 2.65168 R5 2.05699 -0.00016 0.00022 -0.00045 -0.00022 2.05676 R6 2.67030 0.01595 -0.00537 0.00415 -0.00127 2.66903 R7 2.81949 -0.00695 -0.00321 -0.01962 -0.02283 2.79665 R8 2.64345 0.00119 -0.00008 0.00255 0.00247 2.64591 R9 2.86691 0.00846 -0.00244 -0.01899 -0.02143 2.84549 R10 2.64282 -0.00247 -0.00353 -0.00020 -0.00368 2.63914 R11 2.06000 -0.00057 0.00004 -0.00089 -0.00085 2.05914 R12 2.05740 -0.00010 -0.00015 -0.00023 -0.00038 2.05703 R13 2.11290 -0.00185 -0.00223 -0.00581 -0.00804 2.10486 R14 2.08594 0.00454 0.00106 -0.00289 -0.00183 2.08411 R15 2.10444 -0.00473 -0.00758 -0.00144 -0.00901 2.09543 R16 2.73508 -0.00232 -0.05451 0.05391 -0.00060 2.73448 R17 2.10402 -0.00459 -0.00589 -0.00384 -0.00973 2.09430 R18 3.18532 -0.00544 -0.02290 0.00290 -0.01999 3.16533 R19 2.76683 -0.00280 -0.00377 -0.00206 -0.00583 2.76100 A1 2.10152 -0.00156 -0.00164 -0.00139 -0.00304 2.09847 A2 2.09196 0.00050 0.00292 -0.00165 0.00127 2.09323 A3 2.08970 0.00107 -0.00130 0.00306 0.00177 2.09147 A4 2.09254 0.00587 0.00072 0.00390 0.00450 2.09704 A5 2.09720 -0.00377 0.00253 -0.00646 -0.00388 2.09332 A6 2.09288 -0.00213 -0.00302 0.00266 -0.00029 2.09260 A7 2.08783 -0.00250 0.00126 -0.00197 -0.00044 2.08739 A8 2.13575 -0.02730 0.00411 -0.02718 -0.02254 2.11321 A9 2.05954 0.02990 -0.00710 0.02950 0.02291 2.08245 A10 2.09772 -0.01114 -0.00263 -0.00529 -0.00802 2.08970 A11 2.04918 0.05152 0.01014 0.01833 0.02855 2.07773 A12 2.13098 -0.03972 -0.00697 -0.01357 -0.02049 2.11049 A13 2.09078 0.00929 0.00277 0.00590 0.00868 2.09946 A14 2.09539 -0.00439 -0.00454 0.00093 -0.00358 2.09181 A15 2.09700 -0.00490 0.00160 -0.00672 -0.00509 2.09191 A16 2.09577 0.00010 -0.00049 -0.00125 -0.00170 2.09407 A17 2.09233 0.00019 -0.00155 0.00249 0.00094 2.09326 A18 2.09498 -0.00028 0.00209 -0.00135 0.00073 2.09571 A19 1.89981 0.00265 0.01161 0.02007 0.03134 1.93115 A20 1.97545 -0.00633 0.00431 0.00803 0.01202 1.98747 A21 1.79708 0.00085 0.01049 0.01669 0.02656 1.82363 A22 1.96007 -0.01281 0.00732 -0.00275 0.00460 1.96467 A23 1.88082 0.06075 0.01126 0.00273 0.01394 1.89476 A24 1.93367 -0.00959 0.01975 0.00592 0.02569 1.95936 A25 1.84745 -0.03749 -0.02092 -0.01324 -0.03410 1.81335 A26 1.88185 0.00515 0.00989 0.00900 0.01915 1.90100 A27 1.95930 -0.00797 -0.03134 -0.00271 -0.03406 1.92524 A28 2.08413 0.06305 0.02711 -0.00928 0.01783 2.10196 A29 1.88211 0.00514 0.02382 0.02072 0.04454 1.92666 D1 -0.01258 0.00281 0.00144 0.00199 0.00352 -0.00906 D2 -3.11803 0.00396 -0.00850 -0.00147 -0.00978 -3.12781 D3 3.13284 0.00010 0.00492 -0.00110 0.00382 3.13666 D4 0.02739 0.00124 -0.00502 -0.00456 -0.00948 0.01791 D5 -0.00519 -0.00161 0.00459 -0.00919 -0.00461 -0.00980 D6 -3.13088 -0.00257 -0.00170 -0.00082 -0.00257 -3.13345 D7 3.13258 0.00110 0.00114 -0.00611 -0.00491 3.12767 D8 0.00689 0.00014 -0.00515 0.00226 -0.00287 0.00402 D9 0.01755 0.00052 -0.00954 0.01259 0.00304 0.02059 D10 -3.13674 0.00935 -0.04934 0.04654 -0.00248 -3.13922 D11 3.12309 -0.00066 0.00043 0.01585 0.01626 3.13935 D12 -0.03120 0.00817 -0.03937 0.04980 0.01074 -0.02046 D13 -0.00497 -0.00509 0.01170 -0.02015 -0.00844 -0.01341 D14 3.02838 -0.00077 0.01710 -0.02628 -0.00925 3.01913 D15 -3.13441 -0.01313 0.04921 -0.05223 -0.00269 -3.13711 D16 -0.10106 -0.00881 0.05461 -0.05836 -0.00351 -0.10457 D17 1.83052 -0.00251 0.10966 -0.06113 0.04881 1.87933 D18 -0.15630 -0.00163 0.08656 -0.09852 -0.01215 -0.16845 D19 -1.32357 0.00596 0.07087 -0.02792 0.04315 -1.28043 D20 2.97279 0.00684 0.04778 -0.06531 -0.01782 2.95497 D21 -0.01270 0.00633 -0.00575 0.01304 0.00737 -0.00533 D22 3.13519 0.00436 0.00545 -0.00752 -0.00202 3.13317 D23 -3.04084 -0.00409 -0.01239 0.01741 0.00506 -3.03578 D24 0.10704 -0.00605 -0.00120 -0.00315 -0.00433 0.10272 D25 -2.91252 -0.01502 -0.01079 0.04592 0.03514 -2.87738 D26 -0.88455 -0.03045 -0.02524 0.02995 0.00473 -0.87982 D27 1.26514 -0.00612 -0.04417 0.03213 -0.01194 1.25320 D28 0.11863 -0.00857 -0.00500 0.04027 0.03520 0.15382 D29 2.14660 -0.02400 -0.01945 0.02430 0.00478 2.15138 D30 -1.98690 0.00033 -0.03838 0.02648 -0.01189 -1.99878 D31 0.01778 -0.00290 -0.00238 0.00165 -0.00080 0.01698 D32 -3.13974 -0.00194 0.00392 -0.00670 -0.00284 3.14060 D33 -3.13011 -0.00093 -0.01369 0.02225 0.00859 -3.12152 D34 -0.00445 0.00004 -0.00739 0.01391 0.00655 0.00211 D35 1.06124 0.00803 -0.04172 0.06364 0.02191 1.08314 D36 -3.12151 0.00427 -0.03886 0.05471 0.01600 -3.10551 D37 -1.07272 -0.01655 -0.05371 0.05606 0.00222 -1.07050 D38 1.72214 -0.01932 -0.04548 -0.11505 -0.16053 1.56161 Item Value Threshold Converged? Maximum Force 0.063046 0.000450 NO RMS Force 0.015056 0.000300 NO Maximum Displacement 0.262584 0.001800 NO RMS Displacement 0.049692 0.001200 NO Predicted change in Energy=-5.098774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.877396 -1.100807 -0.307453 2 6 0 1.612678 -1.561529 0.061676 3 6 0 0.591218 -0.648858 0.366045 4 6 0 0.843750 0.737607 0.272267 5 6 0 2.113990 1.187926 -0.107392 6 6 0 3.131345 0.272856 -0.386767 7 1 0 -0.927993 -0.940796 1.849307 8 1 0 3.669077 -1.812476 -0.538519 9 1 0 1.424023 -2.630980 0.134335 10 6 0 -0.756323 -1.114741 0.762606 11 6 0 -0.299437 1.702244 0.445275 12 1 0 2.308748 2.256997 -0.188015 13 1 0 4.117325 0.626795 -0.682520 14 1 0 -0.051140 2.723926 0.093038 15 8 0 -1.384331 1.290631 -0.419285 16 16 0 -2.120045 -0.199104 -0.206903 17 8 0 -3.237210 -0.086447 0.727947 18 1 0 -0.645637 1.758822 1.496546 19 1 0 -0.911232 -2.198444 0.628825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395719 0.000000 3 C 2.425792 1.403206 0.000000 4 C 2.802063 2.433439 1.412392 0.000000 5 C 2.420973 2.799893 2.432438 1.400157 0.000000 6 C 1.399189 2.423307 2.805089 2.425575 1.396573 7 H 4.377008 3.167955 2.143198 2.905712 4.196879 8 H 1.089322 2.156846 3.412544 3.891371 3.406842 9 H 2.156131 1.088392 2.162420 3.420983 3.888256 10 C 3.788025 2.510595 1.479924 2.496369 3.781253 11 C 4.303018 3.802045 2.515398 1.505766 2.528753 12 H 3.407707 3.889472 3.420655 2.160237 1.089652 13 H 2.159330 3.408203 3.893611 3.411773 2.158470 14 H 4.833766 4.597216 3.444245 2.185958 2.662190 15 O 4.888128 4.165117 2.877699 2.397587 3.513698 16 S 5.079133 3.982657 2.807400 3.145013 4.456547 17 O 6.284058 5.112846 3.886404 4.188190 5.563916 18 H 4.882997 4.264220 2.933389 2.181746 3.242543 19 H 4.054026 2.664103 2.174311 3.439112 4.600162 6 7 8 9 10 6 C 0.000000 7 H 4.790741 0.000000 8 H 2.158887 5.253055 0.000000 9 H 3.408630 3.365981 2.482529 0.000000 10 C 4.284909 1.113843 4.665182 2.729032 0.000000 11 C 3.808636 3.058112 5.391679 4.673738 2.871384 12 H 2.157077 4.985284 4.305107 4.977847 4.654778 13 H 1.088531 5.858560 2.484292 4.305140 5.373433 14 H 4.045512 4.157348 5.900662 5.554532 3.959920 15 O 4.629066 3.214657 5.931308 4.855139 2.752648 16 S 5.275623 2.489798 6.018876 4.311714 1.907374 17 O 6.475351 2.705521 7.230484 5.343605 2.685775 18 H 4.474434 2.737171 5.959230 5.040781 2.967875 19 H 4.845739 1.752580 4.742456 2.425907 1.102863 11 12 13 14 15 11 C 0.000000 12 H 2.740700 0.000000 13 H 4.683620 2.484561 0.000000 14 H 1.108853 2.422000 4.730280 0.000000 15 O 1.447026 3.824419 5.547810 2.023415 0.000000 16 S 2.712024 5.064287 6.309763 3.593666 1.675020 17 O 3.451062 6.090022 7.522454 4.295619 2.577915 18 H 1.108254 3.437197 5.358697 1.804075 2.106011 19 H 3.952639 5.557558 5.915065 5.025590 3.673690 16 17 18 19 16 S 0.000000 17 O 1.461059 0.000000 18 H 2.984810 3.272921 0.000000 19 H 2.481336 3.143331 4.059980 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 2.978233 -0.942383 -0.235988 2 6 0 1.717148 -1.499004 -0.017198 3 6 0 0.620646 -0.670602 0.266389 4 6 0 0.796093 0.730340 0.304216 5 6 0 2.064180 1.277781 0.074642 6 6 0 3.154652 0.444691 -0.184676 7 1 0 -0.996973 -1.165610 1.582281 8 1 0 3.827930 -1.589121 -0.451319 9 1 0 1.587892 -2.579323 -0.045514 10 6 0 -0.724805 -1.239059 0.504702 11 6 0 -0.413628 1.614903 0.450687 12 1 0 2.200196 2.358708 0.095558 13 1 0 4.138784 0.874083 -0.363579 14 1 0 -0.198775 2.674147 0.202901 15 8 0 -1.395583 1.219468 -0.535862 16 16 0 -2.055334 -0.319871 -0.506664 17 8 0 -3.251556 -0.345166 0.331852 18 1 0 -0.849356 1.565207 1.468479 19 1 0 -0.802363 -2.314569 0.273253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4023414 0.6848221 0.5666378 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3671096437 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009044 -0.001554 -0.003503 Ang= -1.13 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) = -0.768124612905E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306149 -0.000020665 -0.000069478 2 6 0.000794767 -0.000502475 0.002321837 3 6 -0.004693761 0.002951100 -0.002102006 4 6 -0.002448473 -0.001459289 -0.004594609 5 6 0.000152308 0.000616375 0.001373073 6 6 0.000063054 0.000047728 -0.000272661 7 1 -0.000534780 0.000261520 -0.003284794 8 1 -0.000065579 -0.000103391 0.000058787 9 1 -0.000016960 -0.000019096 -0.000700954 10 6 -0.012845304 0.007439310 -0.001913692 11 6 -0.000688192 -0.004794620 -0.000564929 12 1 0.000187226 -0.000051507 -0.000155547 13 1 0.000004806 0.000162927 0.000363017 14 1 -0.002697357 -0.000974893 -0.001063477 15 8 0.006875539 0.004403640 0.005242006 16 16 0.014219125 -0.008344745 0.008348604 17 8 0.003250587 -0.001285244 0.001035334 18 1 -0.001419000 -0.000354934 -0.002190652 19 1 -0.000444156 0.002028261 -0.001829858 ------------------------------------------------------------------- Cartesian Forces: Max 0.014219125 RMS 0.003759682 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 0.065399020 RMS 0.013995328 Search for a local minimum. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -2.75D-03 DEPred=-5.10D-03 R= 5.40D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 3.0000D-01 6.5070D-01 Trust test= 5.40D-01 RLast= 2.17D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 1 1 0 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00716 0.01207 0.01602 0.01730 0.01959 Eigenvalues --- 0.01981 0.02062 0.02098 0.02125 0.02197 Eigenvalues --- 0.02943 0.04768 0.05169 0.07020 0.09760 Eigenvalues --- 0.10171 0.11989 0.15788 0.15989 0.15998 Eigenvalues --- 0.16000 0.16052 0.16297 0.19130 0.21999 Eigenvalues --- 0.22556 0.22839 0.24625 0.25224 0.28116 Eigenvalues --- 0.33439 0.34324 0.34617 0.34734 0.34809 Eigenvalues --- 0.34872 0.34997 0.35038 0.35063 0.37803 Eigenvalues --- 0.39243 0.40446 0.41814 0.42211 0.46863 Eigenvalues --- 0.47225 0.48551 0.63802 0.75304 0.99558 Eigenvalues --- 8.03906 RFO step: Lambda=-2.29840270D-03 EMin= 7.16015806D-03 Quartic linear search produced a step of -0.31139. Iteration 1 RMS(Cart)= 0.03530880 RMS(Int)= 0.00098908 Iteration 2 RMS(Cart)= 0.00198231 RMS(Int)= 0.00022833 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00022832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63753 0.00367 0.00152 0.00014 0.00154 2.63906 R2 2.64408 0.00499 0.00029 -0.00004 0.00010 2.64418 R3 2.05852 0.00001 -0.00004 0.00002 -0.00002 2.05850 R4 2.65168 -0.00066 -0.00210 0.00234 0.00028 2.65195 R5 2.05676 -0.00003 0.00007 -0.00017 -0.00010 2.05667 R6 2.66903 -0.01419 0.00039 -0.00794 -0.00739 2.66164 R7 2.79665 0.00764 0.00711 -0.01175 -0.00463 2.79202 R8 2.64591 -0.00320 -0.00077 -0.00086 -0.00151 2.64441 R9 2.84549 -0.02087 0.00667 -0.01564 -0.00897 2.83652 R10 2.63914 0.00142 0.00115 0.00003 0.00115 2.64029 R11 2.05914 -0.00001 0.00027 -0.00056 -0.00029 2.05885 R12 2.05703 -0.00004 0.00012 -0.00015 -0.00003 2.05699 R13 2.10486 -0.00308 0.00250 -0.00658 -0.00407 2.10079 R14 2.08411 -0.00171 0.00057 -0.00047 0.00010 2.08421 R15 2.09543 -0.00116 0.00281 -0.00487 -0.00207 2.09336 R16 2.73448 -0.02550 0.00019 -0.01865 -0.01846 2.71602 R17 2.09430 -0.00165 0.00303 -0.00568 -0.00265 2.09164 R18 3.16533 0.00208 0.00623 0.00219 0.00842 3.17375 R19 2.76100 -0.00192 0.00181 0.00019 0.00200 2.76300 A1 2.09847 0.00170 0.00095 -0.00011 0.00074 2.09921 A2 2.09323 -0.00098 -0.00040 -0.00137 -0.00173 2.09151 A3 2.09147 -0.00072 -0.00055 0.00150 0.00099 2.09246 A4 2.09704 -0.00451 -0.00140 -0.00070 -0.00201 2.09503 A5 2.09332 0.00213 0.00121 -0.00221 -0.00105 2.09228 A6 2.09260 0.00241 0.00009 0.00312 0.00316 2.09576 A7 2.08739 -0.00073 0.00014 -0.00041 -0.00015 2.08724 A8 2.11321 0.01865 0.00702 -0.00192 0.00469 2.11789 A9 2.08245 -0.01798 -0.00713 0.00294 -0.00461 2.07783 A10 2.08970 0.01244 0.00250 0.00301 0.00507 2.09476 A11 2.07773 -0.04952 -0.00889 -0.00159 -0.01164 2.06609 A12 2.11049 0.03687 0.00638 0.00616 0.01142 2.12191 A13 2.09946 -0.00862 -0.00270 -0.00118 -0.00360 2.09586 A14 2.09181 0.00455 0.00111 0.00261 0.00359 2.09540 A15 2.09191 0.00407 0.00158 -0.00143 0.00001 2.09192 A16 2.09407 -0.00028 0.00053 -0.00043 0.00008 2.09415 A17 2.09326 0.00031 -0.00029 0.00169 0.00138 2.09464 A18 2.09571 -0.00004 -0.00023 -0.00109 -0.00134 2.09437 A19 1.93115 0.00182 -0.00976 0.01684 0.00723 1.93839 A20 1.98747 0.00034 -0.00374 -0.00148 -0.00508 1.98240 A21 1.82363 0.00082 -0.00827 0.00694 -0.00105 1.82258 A22 1.96467 0.02247 -0.00143 0.01271 0.01129 1.97596 A23 1.89476 -0.05479 -0.00434 0.00514 0.00078 1.89554 A24 1.95936 0.00573 -0.00800 0.01341 0.00541 1.96477 A25 1.81335 0.02474 0.01062 -0.01776 -0.00712 1.80623 A26 1.90100 -0.00378 -0.00596 0.00403 -0.00178 1.89922 A27 1.92524 0.00674 0.01060 -0.02079 -0.01014 1.91510 A28 2.10196 -0.06540 -0.00555 -0.00594 -0.01149 2.09047 A29 1.92666 0.00152 -0.01387 0.00315 -0.01072 1.91594 D1 -0.00906 -0.00143 -0.00110 0.00988 0.00885 -0.00021 D2 -3.12781 -0.00301 0.00304 -0.00049 0.00255 -3.12526 D3 3.13666 0.00025 -0.00119 0.00341 0.00228 3.13894 D4 0.01791 -0.00133 0.00295 -0.00696 -0.00403 0.01389 D5 -0.00980 0.00106 0.00143 -0.00059 0.00089 -0.00891 D6 -3.13345 0.00127 0.00080 -0.01205 -0.01130 3.13844 D7 3.12767 -0.00062 0.00153 0.00587 0.00746 3.13513 D8 0.00402 -0.00040 0.00089 -0.00559 -0.00473 -0.00071 D9 0.02059 -0.00099 -0.00095 -0.00739 -0.00844 0.01216 D10 -3.13922 -0.00533 0.00077 0.03192 0.03261 -3.10661 D11 3.13935 0.00058 -0.00506 0.00291 -0.00218 3.13717 D12 -0.02046 -0.00376 -0.00334 0.04222 0.03887 0.01841 D13 -0.01341 0.00367 0.00263 -0.00431 -0.00167 -0.01508 D14 3.01913 0.00384 0.00288 0.07430 0.07672 3.09585 D15 -3.13711 0.00755 0.00084 -0.04287 -0.04187 3.10421 D16 -0.10457 0.00772 0.00109 0.03573 0.03653 -0.06804 D17 1.87933 0.00285 -0.01520 -0.03760 -0.05288 1.82645 D18 -0.16845 0.00032 0.00378 -0.05714 -0.05321 -0.22167 D19 -1.28043 -0.00131 -0.01344 0.00157 -0.01200 -1.29243 D20 2.95497 -0.00383 0.00555 -0.01797 -0.01234 2.94264 D21 -0.00533 -0.00409 -0.00229 0.01359 0.01139 0.00606 D22 3.13317 -0.00264 0.00063 0.01629 0.01710 -3.13292 D23 -3.03578 0.00127 -0.00158 -0.06602 -0.06810 -3.10388 D24 0.10272 0.00272 0.00135 -0.06332 -0.06239 0.04033 D25 -2.87738 0.01214 -0.01094 -0.02464 -0.03556 -2.91293 D26 -0.87982 0.02144 -0.00147 -0.03605 -0.03745 -0.91727 D27 1.25320 -0.00440 0.00372 -0.04995 -0.04618 1.20703 D28 0.15382 0.01065 -0.01096 0.05472 0.04368 0.19751 D29 2.15138 0.01994 -0.00149 0.04331 0.04179 2.19317 D30 -1.99878 -0.00589 0.00370 0.02941 0.03306 -1.96572 D31 0.01698 0.00168 0.00025 -0.01118 -0.01103 0.00595 D32 3.14060 0.00147 0.00088 0.00032 0.00119 -3.14139 D33 -3.12152 0.00024 -0.00268 -0.01389 -0.01673 -3.13825 D34 0.00211 0.00002 -0.00204 -0.00240 -0.00452 -0.00241 D35 1.08314 -0.02311 -0.00682 -0.05152 -0.05831 1.02484 D36 -3.10551 -0.01021 -0.00498 -0.04375 -0.04864 3.12903 D37 -1.07050 0.00181 -0.00069 -0.05822 -0.05903 -1.12954 D38 1.56161 -0.00789 0.04999 0.02322 0.07321 1.63482 Item Value Threshold Converged? Maximum Force 0.065399 0.000450 NO RMS Force 0.013995 0.000300 NO Maximum Displacement 0.156141 0.001800 NO RMS Displacement 0.035672 0.001200 NO Predicted change in Energy=-1.716798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870513 -1.104648 -0.297788 2 6 0 1.600176 -1.558166 0.063972 3 6 0 0.576055 -0.637407 0.333754 4 6 0 0.834590 0.742687 0.222785 5 6 0 2.111122 1.189164 -0.136844 6 6 0 3.129062 0.267168 -0.393423 7 1 0 -0.916477 -0.911820 1.849119 8 1 0 3.663712 -1.822207 -0.504056 9 1 0 1.410314 -2.626258 0.151248 10 6 0 -0.765927 -1.083844 0.761188 11 6 0 -0.295783 1.701546 0.459237 12 1 0 2.313913 2.256769 -0.214970 13 1 0 4.121573 0.616002 -0.672881 14 1 0 -0.068036 2.734614 0.130549 15 8 0 -1.402404 1.320584 -0.375009 16 16 0 -2.071851 -0.212269 -0.223883 17 8 0 -3.202826 -0.169073 0.701764 18 1 0 -0.617338 1.726485 1.518055 19 1 0 -0.934184 -2.165706 0.628195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396533 0.000000 3 C 2.425220 1.403354 0.000000 4 C 2.797969 2.430076 1.408480 0.000000 5 C 2.421601 2.801644 2.431924 1.399360 0.000000 6 C 1.399241 2.424571 2.804440 2.422898 1.397179 7 H 4.357486 3.152468 2.144594 2.906646 4.186232 8 H 1.089312 2.156514 3.411641 3.887276 3.407892 9 H 2.156179 1.088341 2.164445 3.418533 3.889932 10 C 3.787553 2.511879 1.477472 2.487519 3.774975 11 C 4.298051 3.791651 2.499310 1.501020 2.532004 12 H 3.408194 3.891138 3.420161 2.161590 1.089499 13 H 2.160205 3.409897 3.892948 3.409183 2.158185 14 H 4.853707 4.606009 3.438993 2.188838 2.684892 15 O 4.913810 4.182749 2.872347 2.386517 3.524040 16 S 5.022824 3.921490 2.739181 3.091739 4.412353 17 O 6.225741 5.040356 3.825534 4.166708 5.548524 18 H 4.845380 4.221452 2.900818 2.180292 3.236031 19 H 4.056970 2.666539 2.168689 3.428071 4.595032 6 7 8 9 10 6 C 0.000000 7 H 4.773405 0.000000 8 H 2.159532 5.229184 0.000000 9 H 3.409204 3.352018 2.480670 0.000000 10 C 4.281273 1.111688 4.665589 2.736256 0.000000 11 C 3.809728 3.024354 5.387241 4.662136 2.840881 12 H 2.157504 4.973514 4.306224 4.979413 4.647364 13 H 1.088513 5.837523 2.486564 4.306085 5.369701 14 H 4.072378 4.119443 5.923958 5.561016 3.932604 15 O 4.652333 3.188494 5.963163 4.875027 2.734469 16 S 5.225715 2.474186 5.963814 4.253651 1.853495 17 O 6.440694 2.663735 7.164928 5.255653 2.603615 18 H 4.451838 2.675770 5.916885 4.992586 2.914254 19 H 4.844847 1.750200 4.747697 2.436444 1.102916 11 12 13 14 15 11 C 0.000000 12 H 2.751971 0.000000 13 H 4.687551 2.483834 0.000000 14 H 1.107761 2.453854 4.763070 0.000000 15 O 1.437256 3.835761 5.576691 2.008882 0.000000 16 S 2.698843 5.033007 6.264674 3.581203 1.679475 17 O 3.465391 6.095861 7.493518 4.310985 2.572944 18 H 1.106849 3.446274 5.337663 1.800896 2.089204 19 H 3.923231 5.551517 5.915351 5.001100 3.657850 16 17 18 19 16 S 0.000000 17 O 1.462119 0.000000 18 H 2.984749 3.308205 0.000000 19 H 2.415831 3.023027 4.005171 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 2.958139 -0.962144 -0.217223 2 6 0 1.688389 -1.503293 -0.004635 3 6 0 0.596486 -0.657034 0.242338 4 6 0 0.787879 0.738278 0.259393 5 6 0 2.063998 1.272542 0.048937 6 6 0 3.148702 0.423698 -0.185564 7 1 0 -1.001564 -1.122844 1.594574 8 1 0 3.803850 -1.622198 -0.406178 9 1 0 1.550320 -2.582786 -0.015544 10 6 0 -0.750482 -1.199812 0.514349 11 6 0 -0.408997 1.620069 0.466742 12 1 0 2.214184 2.351433 0.070041 13 1 0 4.140786 0.840767 -0.348911 14 1 0 -0.210929 2.685830 0.238584 15 8 0 -1.418763 1.254750 -0.488570 16 16 0 -2.014056 -0.315484 -0.513655 17 8 0 -3.219862 -0.400587 0.308890 18 1 0 -0.819742 1.544761 1.491794 19 1 0 -0.847694 -2.274343 0.285539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4033089 0.6961000 0.5730867 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2820288442 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000231 0.000535 0.000852 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783127048441E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090414 -0.000175736 -0.000067565 2 6 0.000770766 -0.000184357 0.000309261 3 6 0.002294513 -0.000682868 0.000716850 4 6 0.001641166 0.000647420 0.000752325 5 6 0.000473033 0.000244832 -0.000002610 6 6 -0.000190511 0.000138894 -0.000098446 7 1 -0.000993398 0.000902314 -0.001617838 8 1 0.000019831 -0.000016485 0.000020706 9 1 -0.000092508 0.000058037 -0.000355776 10 6 -0.003585020 -0.000584039 -0.003279700 11 6 -0.001364340 -0.000023003 -0.001104915 12 1 -0.000109905 -0.000033115 -0.000320960 13 1 0.000017632 0.000033006 0.000114399 14 1 -0.001171891 0.000044867 -0.000815175 15 8 0.002983471 0.002669521 0.000910200 16 16 0.000787753 -0.002146293 0.004773767 17 8 -0.001632353 0.000490360 0.000075221 18 1 -0.000390853 -0.000076143 -0.000269487 19 1 0.000633029 -0.001307210 0.000259744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004773767 RMS 0.001290939 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 0.009437137 RMS 0.002105048 Search for a local minimum. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.50D-03 DEPred=-1.72D-03 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D-01 6.9083D-01 Trust test= 8.74D-01 RLast= 2.30D-01 DXMaxT set to 5.05D-01 ITU= 1 1 -1 1 1 0 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00655 0.01119 0.01591 0.01733 0.01959 Eigenvalues --- 0.01980 0.02060 0.02097 0.02125 0.02196 Eigenvalues --- 0.03573 0.04979 0.05323 0.07014 0.10115 Eigenvalues --- 0.10768 0.11939 0.15713 0.15983 0.16000 Eigenvalues --- 0.16000 0.16025 0.16323 0.18801 0.22000 Eigenvalues --- 0.22558 0.23201 0.24385 0.25117 0.29317 Eigenvalues --- 0.34110 0.34324 0.34627 0.34808 0.34854 Eigenvalues --- 0.34943 0.35000 0.35062 0.35120 0.38165 Eigenvalues --- 0.38479 0.40000 0.41598 0.42020 0.46876 Eigenvalues --- 0.47461 0.48441 0.71251 0.88839 1.00532 Eigenvalues --- 7.56550 RFO step: Lambda=-6.74181813D-04 EMin= 6.54978384D-03 Quartic linear search produced a step of -0.12471. Iteration 1 RMS(Cart)= 0.03497597 RMS(Int)= 0.00040650 Iteration 2 RMS(Cart)= 0.00054088 RMS(Int)= 0.00003233 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63906 -0.00014 -0.00019 0.00104 0.00087 2.63993 R2 2.64418 0.00004 -0.00001 -0.00103 -0.00102 2.64316 R3 2.05850 0.00002 0.00000 -0.00003 -0.00003 2.05848 R4 2.65195 0.00061 -0.00003 0.00077 0.00073 2.65269 R5 2.05667 -0.00007 0.00001 -0.00022 -0.00021 2.05646 R6 2.66164 0.00178 0.00092 0.00382 0.00472 2.66636 R7 2.79202 0.00254 0.00058 0.00635 0.00693 2.79895 R8 2.64441 0.00041 0.00019 -0.00054 -0.00037 2.64404 R9 2.83652 0.00177 0.00112 0.00092 0.00204 2.83856 R10 2.64029 -0.00017 -0.00014 0.00046 0.00032 2.64060 R11 2.05885 -0.00003 0.00004 -0.00024 -0.00020 2.05865 R12 2.05699 0.00000 0.00000 0.00002 0.00002 2.05701 R13 2.10079 -0.00131 0.00051 -0.00099 -0.00048 2.10030 R14 2.08421 0.00115 -0.00001 0.00309 0.00307 2.08728 R15 2.09336 0.00004 0.00026 -0.00007 0.00019 2.09356 R16 2.71602 -0.00526 0.00230 -0.01319 -0.01089 2.70513 R17 2.09164 -0.00015 0.00033 -0.00095 -0.00062 2.09102 R18 3.17375 0.00228 -0.00105 0.01124 0.01019 3.18394 R19 2.76300 0.00132 -0.00025 0.00277 0.00252 2.76553 A1 2.09921 0.00008 -0.00009 0.00060 0.00053 2.09974 A2 2.09151 -0.00004 0.00022 -0.00134 -0.00113 2.09037 A3 2.09246 -0.00003 -0.00012 0.00074 0.00061 2.09307 A4 2.09503 0.00027 0.00025 0.00166 0.00189 2.09692 A5 2.09228 -0.00010 0.00013 -0.00224 -0.00213 2.09014 A6 2.09576 -0.00015 -0.00039 0.00077 0.00035 2.09611 A7 2.08724 -0.00042 0.00002 -0.00405 -0.00404 2.08320 A8 2.11789 -0.00016 -0.00058 -0.00335 -0.00389 2.11400 A9 2.07783 0.00063 0.00058 0.00724 0.00786 2.08570 A10 2.09476 -0.00034 -0.00063 0.00275 0.00217 2.09693 A11 2.06609 0.00119 0.00145 0.00388 0.00548 2.07157 A12 2.12191 -0.00086 -0.00142 -0.00627 -0.00756 2.11435 A13 2.09586 0.00024 0.00045 -0.00079 -0.00038 2.09548 A14 2.09540 -0.00014 -0.00045 0.00162 0.00119 2.09659 A15 2.09192 -0.00011 0.00000 -0.00082 -0.00081 2.09111 A16 2.09415 0.00019 -0.00001 -0.00012 -0.00012 2.09403 A17 2.09464 -0.00006 -0.00017 0.00117 0.00100 2.09564 A18 2.09437 -0.00013 0.00017 -0.00105 -0.00088 2.09350 A19 1.93839 0.00156 -0.00090 -0.00336 -0.00430 1.93408 A20 1.98240 -0.00116 0.00063 -0.01209 -0.01150 1.97090 A21 1.82258 0.00025 0.00013 -0.00200 -0.00194 1.82064 A22 1.97596 -0.00097 -0.00141 0.00601 0.00463 1.98059 A23 1.89554 0.00134 -0.00010 0.01379 0.01369 1.90923 A24 1.96477 0.00154 -0.00068 -0.00133 -0.00201 1.96276 A25 1.80623 0.00212 0.00089 -0.01503 -0.01416 1.79207 A26 1.89922 0.00010 0.00022 -0.00059 -0.00038 1.89884 A27 1.91510 -0.00428 0.00126 -0.00410 -0.00286 1.91224 A28 2.09047 -0.00944 0.00143 0.00072 0.00215 2.09263 A29 1.91594 -0.00070 0.00134 -0.01069 -0.00935 1.90659 D1 -0.00021 -0.00043 -0.00110 0.00154 0.00042 0.00022 D2 -3.12526 -0.00152 -0.00032 -0.01222 -0.01253 -3.13779 D3 3.13894 0.00031 -0.00028 0.00319 0.00289 -3.14136 D4 0.01389 -0.00077 0.00050 -0.01057 -0.01006 0.00382 D5 -0.00891 0.00063 -0.00011 0.00073 0.00062 -0.00830 D6 3.13844 0.00045 0.00141 -0.00022 0.00120 3.13963 D7 3.13513 -0.00012 -0.00093 -0.00092 -0.00185 3.13328 D8 -0.00071 -0.00030 0.00059 -0.00187 -0.00127 -0.00198 D9 0.01216 -0.00077 0.00105 -0.00442 -0.00335 0.00881 D10 -3.10661 -0.00302 -0.00407 0.00388 -0.00019 -3.10679 D11 3.13717 0.00031 0.00027 0.00934 0.00963 -3.13638 D12 0.01841 -0.00194 -0.00485 0.01764 0.01279 0.03120 D13 -0.01508 0.00179 0.00021 0.00501 0.00522 -0.00987 D14 3.09585 0.00132 -0.00957 0.01793 0.00843 3.10428 D15 3.10421 0.00398 0.00522 -0.00324 0.00196 3.10616 D16 -0.06804 0.00351 -0.00456 0.00968 0.00517 -0.06287 D17 1.82645 0.00248 0.00659 -0.03840 -0.03178 1.79467 D18 -0.22167 0.00186 0.00664 -0.02556 -0.01896 -0.24063 D19 -1.29243 0.00026 0.00150 -0.03000 -0.02847 -1.32090 D20 2.94264 -0.00037 0.00154 -0.01716 -0.01564 2.92699 D21 0.00606 -0.00159 -0.00142 -0.00273 -0.00417 0.00189 D22 -3.13292 -0.00082 -0.00213 -0.00864 -0.01081 3.13946 D23 -3.10388 -0.00114 0.00849 -0.01626 -0.00770 -3.11158 D24 0.04033 -0.00037 0.00778 -0.02218 -0.01434 0.02599 D25 -2.91293 0.00307 0.00443 0.02997 0.03438 -2.87855 D26 -0.91727 0.00595 0.00467 0.02353 0.02820 -0.88906 D27 1.20703 0.00248 0.00576 0.02708 0.03285 1.23987 D28 0.19751 0.00260 -0.00545 0.04327 0.03781 0.23532 D29 2.19317 0.00549 -0.00521 0.03683 0.03163 2.22480 D30 -1.96572 0.00201 -0.00412 0.04038 0.03628 -1.92945 D31 0.00595 0.00039 0.00138 -0.00013 0.00126 0.00722 D32 -3.14139 0.00057 -0.00015 0.00083 0.00069 -3.14070 D33 -3.13825 -0.00038 0.00209 0.00578 0.00788 -3.13037 D34 -0.00241 -0.00021 0.00056 0.00673 0.00731 0.00490 D35 1.02484 0.00347 0.00727 -0.00663 0.00067 1.02551 D36 3.12903 0.00411 0.00607 -0.00109 0.00492 3.13395 D37 -1.12954 0.00342 0.00736 -0.01134 -0.00395 -1.13349 D38 1.63482 0.00272 -0.00913 -0.01376 -0.02289 1.61193 Item Value Threshold Converged? Maximum Force 0.009437 0.000450 NO RMS Force 0.002105 0.000300 NO Maximum Displacement 0.171778 0.001800 NO RMS Displacement 0.035095 0.001200 NO Predicted change in Energy=-3.723924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.879743 -1.102224 -0.280693 2 6 0 1.605776 -1.559494 0.064994 3 6 0 0.572930 -0.643458 0.319156 4 6 0 0.832540 0.739234 0.211352 5 6 0 2.111537 1.189184 -0.134152 6 6 0 3.135524 0.269597 -0.375787 7 1 0 -0.924181 -0.959804 1.821683 8 1 0 3.676680 -1.818456 -0.476841 9 1 0 1.417613 -2.628713 0.139873 10 6 0 -0.773960 -1.102859 0.729780 11 6 0 -0.295469 1.704683 0.438955 12 1 0 2.311116 2.256751 -0.219243 13 1 0 4.130084 0.621712 -0.643649 14 1 0 -0.077383 2.730446 0.081733 15 8 0 -1.416726 1.323681 -0.365284 16 16 0 -2.104973 -0.202700 -0.177512 17 8 0 -3.197718 -0.122933 0.792666 18 1 0 -0.601300 1.754589 1.501200 19 1 0 -0.925629 -2.185616 0.572785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396991 0.000000 3 C 2.427276 1.403742 0.000000 4 C 2.797161 2.429704 1.410977 0.000000 5 C 2.421190 2.801906 2.435441 1.399164 0.000000 6 C 1.398699 2.424869 2.807758 2.422607 1.397346 7 H 4.348575 3.137877 2.144529 2.926767 4.202264 8 H 1.089299 2.156221 3.412843 3.886453 3.407786 9 H 2.155196 1.088229 2.164918 3.419135 3.890110 10 C 3.790858 2.512688 1.481140 2.498583 3.784962 11 C 4.298673 3.795976 2.506439 1.502099 2.527424 12 H 3.407319 3.891275 3.423796 2.162049 1.089391 13 H 2.160334 3.410566 3.896279 3.408611 2.157810 14 H 4.854411 4.608350 3.444199 2.193100 2.685790 15 O 4.934756 4.199209 2.880422 2.394429 3.538383 16 S 5.066279 3.958454 2.759006 3.109251 4.440516 17 O 6.248731 5.066238 3.835746 4.162240 5.546966 18 H 4.842952 4.232850 2.920047 2.179576 3.217693 19 H 4.047594 2.656670 2.165238 3.431696 4.594933 6 7 8 9 10 6 C 0.000000 7 H 4.777186 0.000000 8 H 2.159404 5.214252 0.000000 9 H 3.408420 3.331328 2.477950 0.000000 10 C 4.288354 1.111433 4.666499 2.734815 0.000000 11 C 3.807229 3.067035 5.387872 4.669306 2.862835 12 H 2.157067 4.997875 4.305629 4.979465 4.658897 13 H 1.088524 5.841631 2.487533 4.305423 5.376811 14 H 4.072822 4.166826 5.924315 5.564080 3.949610 15 O 4.672707 3.199958 5.985672 4.889794 2.738688 16 S 5.265472 2.442183 6.010639 4.288926 1.845281 17 O 6.452078 2.632147 7.193316 5.292103 2.615112 18 H 4.437583 2.752252 5.914424 5.014236 2.964779 19 H 4.839506 1.749961 4.734741 2.423743 1.104542 11 12 13 14 15 11 C 0.000000 12 H 2.744502 0.000000 13 H 4.682988 2.482361 0.000000 14 H 1.107863 2.453549 4.761903 0.000000 15 O 1.431496 3.845615 5.597978 1.993152 0.000000 16 S 2.700453 5.054947 6.306574 3.575148 1.684869 17 O 3.447947 6.085566 7.504277 4.287620 2.570111 18 H 1.106521 3.419687 5.316933 1.800464 2.081913 19 H 3.943277 5.553238 5.909402 5.012816 3.665558 16 17 18 19 16 S 0.000000 17 O 1.463454 0.000000 18 H 2.984977 3.281538 0.000000 19 H 2.426057 3.076589 4.061079 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 2.978217 -0.950793 -0.196303 2 6 0 1.707257 -1.500507 -0.011750 3 6 0 0.603317 -0.663562 0.214815 4 6 0 0.789648 0.734769 0.243193 5 6 0 2.066024 1.277442 0.058717 6 6 0 3.160225 0.435444 -0.156550 7 1 0 -1.003183 -1.182921 1.537096 8 1 0 3.830570 -1.605949 -0.371910 9 1 0 1.576459 -2.580454 -0.040908 10 6 0 -0.745927 -1.224661 0.456651 11 6 0 -0.409388 1.618266 0.438249 12 1 0 2.209198 2.357199 0.078703 13 1 0 4.152542 0.859582 -0.299023 14 1 0 -0.220556 2.680529 0.186657 15 8 0 -1.428270 1.250116 -0.497446 16 16 0 -2.039515 -0.319968 -0.498975 17 8 0 -3.218902 -0.379151 0.365456 18 1 0 -0.813138 1.561865 1.466934 19 1 0 -0.818521 -2.296477 0.199838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4150729 0.6907477 0.5681526 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9711810572 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000740 -0.000594 -0.000955 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) = -0.787166765270E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281835 -0.000249680 0.000064847 2 6 -0.000069322 0.000167209 -0.000520680 3 6 0.001178776 0.001468813 0.000443073 4 6 -0.000199844 -0.000653289 0.000733670 5 6 0.000198945 -0.000378954 -0.000314698 6 6 -0.000033976 0.000167040 -0.000020289 7 1 0.000415254 0.000138243 0.000110128 8 1 0.000070747 0.000005517 0.000081881 9 1 -0.000063631 0.000012968 0.000105228 10 6 -0.001303468 0.000373746 -0.000442323 11 6 -0.000451110 0.000381913 0.000151793 12 1 -0.000110809 0.000021226 0.000013328 13 1 0.000048498 -0.000042887 0.000088969 14 1 0.000303211 0.000482176 -0.000311608 15 8 0.000554447 -0.001213812 -0.000549600 16 16 -0.000485583 -0.000130741 0.000259174 17 8 0.000567557 -0.000289435 0.000316067 18 1 -0.000030166 -0.000112711 0.000363242 19 1 -0.000307690 -0.000147341 -0.000572201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468813 RMS 0.000460583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002873571 RMS 0.000798971 Search for a local minimum. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -4.04D-04 DEPred=-3.72D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.3085D-01 Trust test= 1.08D+00 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 -1 1 1 0 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00752 0.00904 0.01593 0.01731 0.01962 Eigenvalues --- 0.01981 0.02096 0.02102 0.02125 0.02191 Eigenvalues --- 0.03375 0.04700 0.05363 0.07011 0.09978 Eigenvalues --- 0.10657 0.12074 0.15732 0.15990 0.16000 Eigenvalues --- 0.16000 0.16034 0.16262 0.19248 0.22000 Eigenvalues --- 0.22579 0.23222 0.24639 0.25030 0.29284 Eigenvalues --- 0.34028 0.34318 0.34723 0.34809 0.34837 Eigenvalues --- 0.34901 0.34997 0.35061 0.35196 0.37820 Eigenvalues --- 0.39059 0.40561 0.41509 0.42053 0.46866 Eigenvalues --- 0.47554 0.48364 0.70998 0.95363 1.01860 Eigenvalues --- 7.21301 RFO step: Lambda=-1.40501471D-04 EMin= 7.52340360D-03 Quartic linear search produced a step of 0.10547. Iteration 1 RMS(Cart)= 0.02189502 RMS(Int)= 0.00036887 Iteration 2 RMS(Cart)= 0.00041744 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63993 -0.00015 0.00009 -0.00009 0.00000 2.63993 R2 2.64316 0.00032 -0.00011 -0.00008 -0.00019 2.64297 R3 2.05848 0.00003 0.00000 0.00006 0.00006 2.05853 R4 2.65269 -0.00032 0.00008 -0.00091 -0.00083 2.65185 R5 2.05646 0.00001 -0.00002 -0.00006 -0.00008 2.05637 R6 2.66636 -0.00204 0.00050 -0.00186 -0.00137 2.66499 R7 2.79895 0.00072 0.00073 0.00326 0.00399 2.80294 R8 2.64404 -0.00009 -0.00004 -0.00037 -0.00040 2.64363 R9 2.83856 -0.00088 0.00021 -0.00081 -0.00059 2.83796 R10 2.64060 0.00007 0.00003 0.00041 0.00044 2.64104 R11 2.05865 0.00000 -0.00002 -0.00011 -0.00013 2.05852 R12 2.05701 0.00001 0.00000 0.00003 0.00003 2.05704 R13 2.10030 0.00007 -0.00005 0.00012 0.00006 2.10037 R14 2.08728 0.00027 0.00032 0.00190 0.00222 2.08950 R15 2.09356 0.00061 0.00002 0.00215 0.00217 2.09572 R16 2.70513 -0.00008 -0.00115 0.00279 0.00164 2.70678 R17 2.09102 0.00035 -0.00007 0.00111 0.00105 2.09207 R18 3.18394 0.00041 0.00108 0.00398 0.00505 3.18900 R19 2.76553 -0.00023 0.00027 0.00072 0.00098 2.76651 A1 2.09974 -0.00010 0.00006 -0.00010 -0.00005 2.09969 A2 2.09037 0.00008 -0.00012 -0.00012 -0.00024 2.09013 A3 2.09307 0.00001 0.00006 0.00022 0.00029 2.09335 A4 2.09692 -0.00027 0.00020 0.00003 0.00023 2.09715 A5 2.09014 0.00023 -0.00022 0.00000 -0.00023 2.08992 A6 2.09611 0.00004 0.00004 -0.00005 -0.00002 2.09610 A7 2.08320 0.00044 -0.00043 0.00001 -0.00042 2.08278 A8 2.11400 0.00093 -0.00041 -0.00173 -0.00214 2.11186 A9 2.08570 -0.00135 0.00083 0.00171 0.00254 2.08824 A10 2.09693 0.00045 0.00023 0.00082 0.00105 2.09798 A11 2.07157 -0.00287 0.00058 -0.00411 -0.00354 2.06803 A12 2.11435 0.00241 -0.00080 0.00339 0.00259 2.11695 A13 2.09548 -0.00040 -0.00004 -0.00067 -0.00071 2.09477 A14 2.09659 0.00009 0.00013 0.00007 0.00019 2.09678 A15 2.09111 0.00032 -0.00009 0.00061 0.00052 2.09163 A16 2.09403 -0.00012 -0.00001 -0.00016 -0.00018 2.09385 A17 2.09564 0.00001 0.00011 0.00010 0.00020 2.09585 A18 2.09350 0.00011 -0.00009 0.00007 -0.00002 2.09348 A19 1.93408 -0.00073 -0.00045 -0.00497 -0.00544 1.92865 A20 1.97090 0.00034 -0.00121 -0.00174 -0.00296 1.96794 A21 1.82064 0.00039 -0.00020 0.00300 0.00278 1.82342 A22 1.98059 0.00069 0.00049 0.00291 0.00341 1.98399 A23 1.90923 -0.00287 0.00144 -0.00301 -0.00157 1.90766 A24 1.96276 0.00030 -0.00021 -0.00249 -0.00270 1.96006 A25 1.79207 0.00179 -0.00149 0.00046 -0.00103 1.79103 A26 1.89884 -0.00005 -0.00004 0.00091 0.00087 1.89971 A27 1.91224 0.00024 -0.00030 0.00150 0.00120 1.91344 A28 2.09263 -0.00238 0.00023 -0.00530 -0.00507 2.08755 A29 1.90659 0.00041 -0.00099 -0.00208 -0.00307 1.90352 D1 0.00022 -0.00023 0.00004 -0.00360 -0.00356 -0.00334 D2 -3.13779 -0.00017 -0.00132 0.00172 0.00040 -3.13739 D3 -3.14136 -0.00014 0.00031 -0.00659 -0.00629 3.13554 D4 0.00382 -0.00008 -0.00106 -0.00127 -0.00233 0.00149 D5 -0.00830 0.00006 0.00006 -0.00130 -0.00124 -0.00953 D6 3.13963 0.00009 0.00013 -0.00294 -0.00281 3.13682 D7 3.13328 -0.00003 -0.00020 0.00169 0.00150 3.13478 D8 -0.00198 -0.00001 -0.00013 0.00006 -0.00007 -0.00205 D9 0.00881 0.00012 -0.00035 0.00709 0.00674 0.01555 D10 -3.10679 -0.00041 -0.00002 0.00749 0.00746 -3.09933 D11 -3.13638 0.00006 0.00102 0.00175 0.00277 -3.13361 D12 0.03120 -0.00047 0.00135 0.00215 0.00349 0.03469 D13 -0.00987 0.00016 0.00055 -0.00577 -0.00522 -0.01508 D14 3.10428 -0.00022 0.00089 -0.00121 -0.00033 3.10396 D15 3.10616 0.00072 0.00021 -0.00620 -0.00600 3.10016 D16 -0.06287 0.00034 0.00055 -0.00165 -0.00111 -0.06398 D17 1.79467 0.00008 -0.00335 -0.01689 -0.02023 1.77444 D18 -0.24063 -0.00015 -0.00200 -0.01626 -0.01827 -0.25889 D19 -1.32090 -0.00048 -0.00300 -0.01647 -0.01946 -1.34036 D20 2.92699 -0.00071 -0.00165 -0.01584 -0.01750 2.90949 D21 0.00189 -0.00034 -0.00044 0.00092 0.00048 0.00237 D22 3.13946 -0.00019 -0.00114 0.00115 0.00001 3.13947 D23 -3.11158 0.00014 -0.00081 -0.00363 -0.00445 -3.11603 D24 0.02599 0.00029 -0.00151 -0.00340 -0.00492 0.02107 D25 -2.87855 0.00092 0.00363 -0.00177 0.00185 -2.87669 D26 -0.88906 0.00171 0.00297 -0.00142 0.00155 -0.88751 D27 1.23987 0.00019 0.00346 -0.00331 0.00016 1.24003 D28 0.23532 0.00050 0.00399 0.00279 0.00677 0.24209 D29 2.22480 0.00129 0.00334 0.00314 0.00647 2.23127 D30 -1.92945 -0.00023 0.00383 0.00125 0.00508 -1.92437 D31 0.00722 0.00022 0.00013 0.00263 0.00277 0.00998 D32 -3.14070 0.00020 0.00007 0.00426 0.00434 -3.13637 D33 -3.13037 0.00007 0.00083 0.00241 0.00323 -3.12714 D34 0.00490 0.00005 0.00077 0.00404 0.00480 0.00970 D35 1.02551 -0.00081 0.00007 0.03486 0.03494 1.06045 D36 3.13395 -0.00039 0.00052 0.03707 0.03759 -3.11165 D37 -1.13349 0.00055 -0.00042 0.03898 0.03856 -1.09493 D38 1.61193 -0.00171 -0.00241 -0.05527 -0.05769 1.55424 Item Value Threshold Converged? Maximum Force 0.002874 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.126100 0.001800 NO RMS Displacement 0.021791 0.001200 NO Predicted change in Energy=-7.465737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.882931 -1.100922 -0.273724 2 6 0 1.605690 -1.558177 0.059688 3 6 0 0.571979 -0.642560 0.309365 4 6 0 0.832018 0.739312 0.201543 5 6 0 2.113224 1.190358 -0.133316 6 6 0 3.139877 0.270837 -0.365030 7 1 0 -0.917731 -0.979391 1.811890 8 1 0 3.681944 -1.817350 -0.460668 9 1 0 1.416883 -2.627413 0.132037 10 6 0 -0.776970 -1.105707 0.716632 11 6 0 -0.299865 1.700778 0.424668 12 1 0 2.312355 2.257951 -0.218236 13 1 0 4.137541 0.623255 -0.620733 14 1 0 -0.087732 2.728994 0.067357 15 8 0 -1.416902 1.312834 -0.383661 16 16 0 -2.126014 -0.201247 -0.154484 17 8 0 -3.176088 -0.088924 0.859395 18 1 0 -0.607961 1.747799 1.486967 19 1 0 -0.928972 -2.186806 0.541322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396993 0.000000 3 C 2.427053 1.403301 0.000000 4 C 2.796173 2.428404 1.410254 0.000000 5 C 2.421183 2.801658 2.435363 1.398950 0.000000 6 C 1.398599 2.424749 2.807705 2.422124 1.397579 7 H 4.337001 3.126157 2.142491 2.934072 4.204560 8 H 1.089330 2.156100 3.412472 3.885501 3.407983 9 H 2.155020 1.088185 2.164474 3.417855 3.889817 10 C 3.791531 2.512643 1.483251 2.501651 3.787816 11 C 4.297378 3.792775 2.502926 1.501786 2.528808 12 H 3.407441 3.890944 3.423483 2.161914 1.089320 13 H 2.160381 3.410555 3.896230 3.408238 2.158018 14 H 4.858954 4.609509 3.444004 2.196083 2.692931 15 O 4.932227 4.192294 2.873935 2.393540 3.541111 16 S 5.090497 3.976524 2.772919 3.124318 4.461855 17 O 6.246583 5.065929 3.828452 4.145317 5.531623 18 H 4.837517 4.226920 2.914244 2.177820 3.215728 19 H 4.046486 2.655496 2.165953 3.432011 4.595142 6 7 8 9 10 6 C 0.000000 7 H 4.771397 0.000000 8 H 2.159516 5.198432 0.000000 9 H 3.408172 3.314861 2.477499 0.000000 10 C 4.290287 1.111467 4.666303 2.733190 0.000000 11 C 3.807910 3.080495 5.386636 4.665414 2.861684 12 H 2.157536 5.003523 4.306114 4.979090 4.661770 13 H 1.088538 5.834543 2.487920 4.305285 5.378687 14 H 4.080068 4.181437 5.929461 5.564094 3.949879 15 O 4.674435 3.213084 5.983495 4.880761 2.733039 16 S 5.291200 2.435587 6.036382 4.303544 1.843044 17 O 6.443606 2.607749 7.194624 5.297958 2.609597 18 H 4.433689 2.763891 5.908202 5.007824 2.960486 19 H 4.839113 1.752804 4.732972 2.421711 1.105718 11 12 13 14 15 11 C 0.000000 12 H 2.747264 0.000000 13 H 4.684494 2.483050 0.000000 14 H 1.109008 2.462491 4.770800 0.000000 15 O 1.432365 3.850710 5.602103 1.993896 0.000000 16 S 2.699618 5.074528 6.334770 3.576328 1.687544 17 O 3.415359 6.065650 7.495808 4.255106 2.569989 18 H 1.107075 3.419974 5.312889 1.802409 2.083946 19 H 3.939885 5.553286 5.909007 5.009732 3.652554 16 17 18 19 16 S 0.000000 17 O 1.463975 0.000000 18 H 2.966080 3.219110 0.000000 19 H 2.420640 3.090600 4.059360 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 2.985524 -0.945826 -0.185693 2 6 0 1.712570 -1.497375 -0.021463 3 6 0 0.605907 -0.663190 0.199181 4 6 0 0.790349 0.734515 0.234121 5 6 0 2.067759 1.280226 0.068332 6 6 0 3.165935 0.440181 -0.135536 7 1 0 -0.996901 -1.210563 1.511300 8 1 0 3.840879 -1.599805 -0.350975 9 1 0 1.583234 -2.577221 -0.058239 10 6 0 -0.744974 -1.230958 0.428953 11 6 0 -0.414119 1.611528 0.422440 12 1 0 2.208651 2.360101 0.093543 13 1 0 4.160089 0.865857 -0.259528 14 1 0 -0.231952 2.677260 0.175598 15 8 0 -1.423318 1.239332 -0.523422 16 16 0 -2.057459 -0.324257 -0.494133 17 8 0 -3.204256 -0.358183 0.415222 18 1 0 -0.824336 1.547225 1.448697 19 1 0 -0.813418 -2.298544 0.149334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4236986 0.6887357 0.5672871 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9916163808 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 -0.000347 -0.000246 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) = -0.788069270648E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165096 -0.000264742 0.000138320 2 6 0.000165015 -0.000205015 -0.000236097 3 6 -0.000432819 0.000754439 0.000082496 4 6 -0.000552683 -0.000208185 0.001040257 5 6 0.000283110 -0.000454486 -0.000497461 6 6 -0.000077932 0.000335835 0.000020925 7 1 0.000498976 -0.000056197 0.000447396 8 1 0.000034508 0.000037264 -0.000044017 9 1 -0.000050674 -0.000038338 0.000054126 10 6 -0.000290541 -0.000618766 -0.000570828 11 6 -0.000880879 0.001087559 -0.000221111 12 1 -0.000090971 0.000016104 0.000064651 13 1 0.000001085 -0.000052305 0.000004282 14 1 0.000394385 -0.000219603 -0.000105298 15 8 0.000081049 -0.001911825 -0.000223585 16 16 0.000895334 0.001851919 0.000176423 17 8 0.000225320 -0.000394279 0.000064433 18 1 -0.000059858 0.000130065 0.000117291 19 1 0.000022673 0.000210558 -0.000312203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911825 RMS 0.000512048 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 0.002426032 RMS 0.000526260 Search for a local minimum. Step number 14 out of a maximum of 96 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 12 13 14 DE= -9.03D-05 DEPred=-7.47D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.77D-02 DXNew= 8.4853D-01 2.9322D-01 Trust test= 1.21D+00 RLast= 9.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 -1 1 1 0 -1 1 0 0 -1 0 Eigenvalues --- 0.00672 0.00768 0.01609 0.01730 0.01962 Eigenvalues --- 0.01991 0.02087 0.02098 0.02128 0.02180 Eigenvalues --- 0.02654 0.04767 0.05385 0.07021 0.10080 Eigenvalues --- 0.10785 0.11604 0.15773 0.15985 0.15998 Eigenvalues --- 0.16000 0.16021 0.16168 0.19680 0.21999 Eigenvalues --- 0.22584 0.23213 0.24882 0.26412 0.29972 Eigenvalues --- 0.33919 0.34360 0.34604 0.34808 0.34867 Eigenvalues --- 0.34996 0.35060 0.35097 0.35982 0.38877 Eigenvalues --- 0.40150 0.40511 0.41440 0.42496 0.46938 Eigenvalues --- 0.48095 0.49075 0.82586 0.96426 1.02058 Eigenvalues --- 6.98632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.17321005D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29135 -0.29135 Iteration 1 RMS(Cart)= 0.02394963 RMS(Int)= 0.00029844 Iteration 2 RMS(Cart)= 0.00034028 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63993 -0.00020 0.00000 -0.00055 -0.00055 2.63938 R2 2.64297 0.00009 -0.00005 -0.00017 -0.00022 2.64275 R3 2.05853 0.00001 0.00002 0.00006 0.00008 2.05861 R4 2.65185 0.00024 -0.00024 0.00077 0.00053 2.65238 R5 2.05637 0.00005 -0.00002 0.00013 0.00010 2.05648 R6 2.66499 0.00009 -0.00040 0.00008 -0.00032 2.66468 R7 2.80294 -0.00018 0.00116 -0.00001 0.00115 2.80409 R8 2.64363 0.00014 -0.00012 0.00056 0.00045 2.64408 R9 2.83796 -0.00017 -0.00017 0.00085 0.00068 2.83864 R10 2.64104 -0.00017 0.00013 -0.00030 -0.00017 2.64087 R11 2.05852 -0.00001 -0.00004 -0.00010 -0.00014 2.05838 R12 2.05704 -0.00002 0.00001 -0.00004 -0.00004 2.05700 R13 2.10037 0.00037 0.00002 0.00036 0.00038 2.10075 R14 2.08950 -0.00016 0.00065 0.00081 0.00145 2.09096 R15 2.09572 -0.00009 0.00063 0.00007 0.00070 2.09643 R16 2.70678 -0.00082 0.00048 -0.00186 -0.00138 2.70540 R17 2.09207 0.00013 0.00031 0.00048 0.00078 2.09285 R18 3.18900 -0.00175 0.00147 -0.00081 0.00066 3.18966 R19 2.76651 -0.00015 0.00029 0.00081 0.00109 2.76760 A1 2.09969 -0.00006 -0.00001 -0.00072 -0.00074 2.09895 A2 2.09013 0.00009 -0.00007 0.00057 0.00050 2.09064 A3 2.09335 -0.00003 0.00008 0.00015 0.00024 2.09359 A4 2.09715 0.00006 0.00007 0.00090 0.00096 2.09811 A5 2.08992 0.00003 -0.00007 -0.00029 -0.00035 2.08956 A6 2.09610 -0.00009 0.00000 -0.00061 -0.00061 2.09548 A7 2.08278 0.00005 -0.00012 0.00017 0.00004 2.08283 A8 2.11186 -0.00087 -0.00062 -0.00641 -0.00703 2.10482 A9 2.08824 0.00082 0.00074 0.00633 0.00707 2.09530 A10 2.09798 -0.00026 0.00031 -0.00173 -0.00143 2.09655 A11 2.06803 0.00015 -0.00103 0.00493 0.00390 2.07193 A12 2.11695 0.00010 0.00076 -0.00332 -0.00257 2.11438 A13 2.09477 0.00021 -0.00021 0.00161 0.00140 2.09617 A14 2.09678 -0.00021 0.00006 -0.00146 -0.00140 2.09538 A15 2.09163 0.00000 0.00015 -0.00015 0.00000 2.09163 A16 2.09385 0.00000 -0.00005 -0.00027 -0.00032 2.09353 A17 2.09585 -0.00005 0.00006 -0.00006 0.00000 2.09585 A18 2.09348 0.00005 -0.00001 0.00032 0.00032 2.09380 A19 1.92865 -0.00084 -0.00158 -0.00547 -0.00706 1.92159 A20 1.96794 -0.00010 -0.00086 -0.00371 -0.00458 1.96336 A21 1.82342 0.00030 0.00081 0.00317 0.00396 1.82738 A22 1.98399 0.00021 0.00099 -0.00274 -0.00175 1.98225 A23 1.90766 -0.00243 -0.00046 -0.00064 -0.00110 1.90656 A24 1.96006 0.00055 -0.00079 0.00460 0.00381 1.96387 A25 1.79103 0.00123 -0.00030 -0.00232 -0.00263 1.78841 A26 1.89971 -0.00007 0.00025 0.00077 0.00102 1.90073 A27 1.91344 0.00056 0.00035 -0.00028 0.00007 1.91351 A28 2.08755 -0.00222 -0.00148 -0.00274 -0.00422 2.08333 A29 1.90352 0.00092 -0.00089 0.00160 0.00070 1.90422 D1 -0.00334 -0.00010 -0.00104 -0.00378 -0.00481 -0.00815 D2 -3.13739 -0.00006 0.00012 -0.00374 -0.00362 -3.14101 D3 3.13554 -0.00002 -0.00183 -0.00171 -0.00354 3.13200 D4 0.00149 0.00002 -0.00068 -0.00167 -0.00235 -0.00086 D5 -0.00953 0.00001 -0.00036 0.00018 -0.00018 -0.00971 D6 3.13682 0.00007 -0.00082 0.00028 -0.00054 3.13628 D7 3.13478 -0.00007 0.00044 -0.00189 -0.00145 3.13333 D8 -0.00205 0.00000 -0.00002 -0.00180 -0.00182 -0.00387 D9 0.01555 0.00007 0.00196 0.00336 0.00532 0.02087 D10 -3.09933 -0.00009 0.00217 -0.00060 0.00158 -3.09775 D11 -3.13361 0.00003 0.00081 0.00333 0.00413 -3.12948 D12 0.03469 -0.00013 0.00102 -0.00063 0.00039 0.03509 D13 -0.01508 0.00006 -0.00152 0.00064 -0.00088 -0.01596 D14 3.10396 -0.00039 -0.00009 -0.00539 -0.00550 3.09846 D15 3.10016 0.00019 -0.00175 0.00435 0.00262 3.10278 D16 -0.06398 -0.00026 -0.00032 -0.00168 -0.00200 -0.06598 D17 1.77444 -0.00034 -0.00589 -0.02234 -0.02822 1.74621 D18 -0.25889 -0.00011 -0.00532 -0.02041 -0.02574 -0.28464 D19 -1.34036 -0.00049 -0.00567 -0.02622 -0.03188 -1.37224 D20 2.90949 -0.00026 -0.00510 -0.02429 -0.02940 2.88010 D21 0.00237 -0.00015 0.00014 -0.00422 -0.00407 -0.00170 D22 3.13947 -0.00013 0.00000 -0.00279 -0.00278 3.13669 D23 -3.11603 0.00031 -0.00130 0.00188 0.00058 -3.11545 D24 0.02107 0.00033 -0.00143 0.00331 0.00187 0.02294 D25 -2.87669 0.00060 0.00054 0.01516 0.01570 -2.86099 D26 -0.88751 0.00070 0.00045 0.01031 0.01076 -0.87675 D27 1.24003 0.00008 0.00005 0.01258 0.01263 1.25266 D28 0.24209 0.00014 0.00197 0.00908 0.01105 0.25314 D29 2.23127 0.00024 0.00189 0.00423 0.00611 2.23738 D30 -1.92437 -0.00038 0.00148 0.00650 0.00798 -1.91639 D31 0.00998 0.00012 0.00081 0.00381 0.00462 0.01460 D32 -3.13637 0.00005 0.00126 0.00372 0.00498 -3.13138 D33 -3.12714 0.00010 0.00094 0.00239 0.00333 -3.12380 D34 0.00970 0.00003 0.00140 0.00230 0.00370 0.01340 D35 1.06045 -0.00046 0.01018 0.01111 0.02129 1.08174 D36 -3.11165 -0.00069 0.01095 0.00638 0.01733 -3.09432 D37 -1.09493 0.00009 0.01124 0.00598 0.01721 -1.07772 D38 1.55424 -0.00073 -0.01681 -0.02964 -0.04644 1.50779 Item Value Threshold Converged? Maximum Force 0.002426 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.119013 0.001800 NO RMS Displacement 0.023929 0.001200 NO Predicted change in Energy=-5.318401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884879 -1.099938 -0.264452 2 6 0 1.605404 -1.557391 0.058741 3 6 0 0.569743 -0.642779 0.305575 4 6 0 0.828528 0.739250 0.198950 5 6 0 2.111350 1.190046 -0.131010 6 6 0 3.141082 0.271954 -0.354031 7 1 0 -0.907802 -1.022037 1.803697 8 1 0 3.685715 -1.815811 -0.445877 9 1 0 1.415923 -2.626858 0.126619 10 6 0 -0.778464 -1.117793 0.703739 11 6 0 -0.303307 1.703850 0.410922 12 1 0 2.308933 2.257718 -0.217570 13 1 0 4.140508 0.625370 -0.601251 14 1 0 -0.089907 2.726951 0.038832 15 8 0 -1.417881 1.307855 -0.395605 16 16 0 -2.142415 -0.192741 -0.126819 17 8 0 -3.154917 -0.055090 0.922374 18 1 0 -0.614941 1.765637 1.471865 19 1 0 -0.926227 -2.194573 0.496312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396701 0.000000 3 C 2.427710 1.403579 0.000000 4 C 2.797487 2.428529 1.410086 0.000000 5 C 2.420781 2.800071 2.434421 1.399187 0.000000 6 C 1.398482 2.423880 2.807775 2.423234 1.397491 7 H 4.320618 3.106071 2.138071 2.948251 4.213274 8 H 1.089370 2.156181 3.413204 3.886857 3.407777 9 H 2.154589 1.088241 2.164397 3.417739 3.888283 10 C 3.789169 2.508405 1.483859 2.507158 3.791300 11 C 4.299057 3.795116 2.505990 1.502144 2.527499 12 H 3.407017 3.889262 3.422184 2.161212 1.089245 13 H 2.160261 3.409809 3.896267 3.409180 2.158117 14 H 4.856585 4.607609 3.444034 2.195476 2.690066 15 O 4.932385 4.190026 2.871808 2.392313 3.541097 16 S 5.110346 3.992849 2.783038 3.130692 4.472877 17 O 6.243348 5.065908 3.820853 4.125791 5.513035 18 H 4.845107 4.239029 2.926462 2.181143 3.214526 19 H 4.037514 2.647003 2.163879 3.431458 4.590867 6 7 8 9 10 6 C 0.000000 7 H 4.766935 0.000000 8 H 2.159589 5.176008 0.000000 9 H 3.407390 3.284469 2.477399 0.000000 10 C 4.291051 1.111668 4.662375 2.725010 0.000000 11 C 3.807795 3.120208 5.388360 4.668149 2.876315 12 H 2.157395 5.018934 4.305960 4.977450 4.666360 13 H 1.088519 5.829508 2.488040 4.304665 5.379397 14 H 4.076843 4.223578 5.926800 5.562238 3.962104 15 O 4.675358 3.244304 5.983855 4.877000 2.738829 16 S 5.308758 2.436985 6.058321 4.318672 1.845511 17 O 6.432400 2.600239 7.194894 5.304695 2.612406 18 H 4.435391 2.822589 5.916092 5.022759 2.988466 19 H 4.832168 1.756257 4.722414 2.410231 1.106488 11 12 13 14 15 11 C 0.000000 12 H 2.743278 0.000000 13 H 4.683493 2.483231 0.000000 14 H 1.109380 2.457714 4.766840 0.000000 15 O 1.431634 3.850076 5.603907 1.991503 0.000000 16 S 2.696023 5.082075 6.353701 3.572790 1.687893 17 O 3.389268 6.041707 7.483828 4.232574 2.571377 18 H 1.107490 3.412532 5.311526 1.803709 2.083680 19 H 3.948801 5.549666 5.901571 5.012995 3.647498 16 17 18 19 16 S 0.000000 17 O 1.464553 0.000000 18 H 2.953678 3.173085 0.000000 19 H 2.423786 3.118649 4.090461 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 2.992902 -0.938147 -0.175411 2 6 0 1.719736 -1.493672 -0.029761 3 6 0 0.607967 -0.664718 0.186662 4 6 0 0.786595 0.733339 0.229901 5 6 0 2.064186 1.283069 0.077312 6 6 0 3.167925 0.448086 -0.116451 7 1 0 -0.983725 -1.264084 1.482280 8 1 0 3.852208 -1.588622 -0.334171 9 1 0 1.593662 -2.573571 -0.076585 10 6 0 -0.739772 -1.248541 0.397821 11 6 0 -0.420422 1.609979 0.406104 12 1 0 2.200279 2.363389 0.106321 13 1 0 4.162154 0.877639 -0.225383 14 1 0 -0.237368 2.673760 0.150009 15 8 0 -1.421481 1.231031 -0.544609 16 16 0 -2.071073 -0.325772 -0.486511 17 8 0 -3.189624 -0.343452 0.458712 18 1 0 -0.839323 1.554320 1.429802 19 1 0 -0.796579 -2.307482 0.082018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4243479 0.6878674 0.5666224 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9531068547 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000358 -0.000322 -0.000747 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788739986435E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123426 -0.000329583 0.000022568 2 6 0.000379586 -0.000261676 -0.000016787 3 6 -0.000927140 0.000704546 -0.000616569 4 6 -0.000816539 -0.000431197 0.001029028 5 6 0.000379335 -0.000340458 -0.000243438 6 6 -0.000088042 0.000521571 0.000051869 7 1 0.000097699 -0.000190830 0.000397939 8 1 0.000003682 0.000052868 -0.000042263 9 1 -0.000013494 -0.000045307 0.000083774 10 6 -0.000466670 0.000297753 -0.000442209 11 6 -0.000445346 0.001233073 -0.000216533 12 1 0.000008310 0.000076753 0.000069653 13 1 -0.000026267 -0.000025284 -0.000068677 14 1 0.000557150 -0.000174625 0.000195979 15 8 -0.000757289 -0.002871190 -0.000015030 16 16 0.001618829 0.001470451 0.000230710 17 8 0.000668207 -0.000436152 -0.000127609 18 1 0.000261957 0.000002485 -0.000094526 19 1 -0.000310541 0.000746802 -0.000197880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002871190 RMS 0.000628921 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 0.006123883 RMS 0.001270675 Search for a local minimum. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -6.71D-05 DEPred=-5.32D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 8.4853D-01 2.6515D-01 Trust test= 1.26D+00 RLast= 8.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 -1 1 1 0 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.00786 0.01613 0.01755 0.01959 Eigenvalues --- 0.01991 0.02095 0.02098 0.02129 0.02221 Eigenvalues --- 0.02411 0.04740 0.05466 0.07040 0.09961 Eigenvalues --- 0.10713 0.11263 0.15832 0.15990 0.15999 Eigenvalues --- 0.16002 0.16045 0.16893 0.19481 0.22001 Eigenvalues --- 0.22571 0.23364 0.24725 0.26130 0.30213 Eigenvalues --- 0.34130 0.34402 0.34551 0.34809 0.34870 Eigenvalues --- 0.34996 0.35060 0.35260 0.35656 0.39418 Eigenvalues --- 0.39576 0.40828 0.41428 0.43083 0.46998 Eigenvalues --- 0.47862 0.49169 0.79998 0.98669 1.05716 Eigenvalues --- 7.68397 RFO step: Lambda=-5.84225357D-05 EMin= 5.06132028D-03 Quartic linear search produced a step of 0.28345. Iteration 1 RMS(Cart)= 0.01595573 RMS(Int)= 0.00015419 Iteration 2 RMS(Cart)= 0.00018187 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63938 0.00024 -0.00016 -0.00046 -0.00062 2.63876 R2 2.64275 0.00069 -0.00006 0.00072 0.00065 2.64340 R3 2.05861 -0.00002 0.00002 -0.00003 -0.00001 2.05861 R4 2.65238 0.00030 0.00015 0.00135 0.00150 2.65388 R5 2.05648 0.00005 0.00003 0.00014 0.00017 2.05665 R6 2.66468 -0.00146 -0.00009 -0.00104 -0.00113 2.66355 R7 2.80409 0.00028 0.00033 0.00045 0.00078 2.80487 R8 2.64408 -0.00006 0.00013 0.00071 0.00083 2.64491 R9 2.83864 -0.00194 0.00019 -0.00080 -0.00060 2.83804 R10 2.64087 -0.00014 -0.00005 -0.00083 -0.00088 2.64000 R11 2.05838 0.00007 -0.00004 0.00013 0.00009 2.05846 R12 2.05700 -0.00002 -0.00001 -0.00006 -0.00007 2.05693 R13 2.10075 0.00037 0.00011 0.00065 0.00076 2.10151 R14 2.09096 -0.00065 0.00041 -0.00018 0.00024 2.09120 R15 2.09643 -0.00012 0.00020 -0.00018 0.00001 2.09644 R16 2.70540 -0.00073 -0.00039 0.00256 0.00217 2.70757 R17 2.09285 -0.00016 0.00022 -0.00052 -0.00029 2.09256 R18 3.18966 -0.00188 0.00019 -0.00342 -0.00324 3.18642 R19 2.76760 -0.00059 0.00031 0.00014 0.00045 2.76806 A1 2.09895 0.00012 -0.00021 -0.00019 -0.00040 2.09856 A2 2.09064 -0.00001 0.00014 0.00049 0.00064 2.09128 A3 2.09359 -0.00011 0.00007 -0.00031 -0.00024 2.09335 A4 2.09811 -0.00047 0.00027 0.00012 0.00039 2.09850 A5 2.08956 0.00026 -0.00010 0.00021 0.00011 2.08967 A6 2.09548 0.00021 -0.00017 -0.00032 -0.00049 2.09499 A7 2.08283 0.00002 0.00001 -0.00001 0.00000 2.08283 A8 2.10482 0.00163 -0.00199 -0.00171 -0.00370 2.10112 A9 2.09530 -0.00165 0.00200 0.00165 0.00365 2.09896 A10 2.09655 0.00098 -0.00040 -0.00028 -0.00069 2.09586 A11 2.07193 -0.00404 0.00111 0.00136 0.00246 2.07439 A12 2.11438 0.00305 -0.00073 -0.00115 -0.00188 2.11249 A13 2.09617 -0.00063 0.00040 0.00056 0.00096 2.09713 A14 2.09538 0.00029 -0.00040 -0.00077 -0.00116 2.09422 A15 2.09163 0.00034 0.00000 0.00020 0.00020 2.09183 A16 2.09353 -0.00003 -0.00009 -0.00016 -0.00025 2.09329 A17 2.09585 -0.00001 0.00000 -0.00014 -0.00014 2.09571 A18 2.09380 0.00003 0.00009 0.00030 0.00039 2.09419 A19 1.92159 -0.00012 -0.00200 -0.00032 -0.00233 1.91926 A20 1.96336 0.00052 -0.00130 0.00026 -0.00104 1.96232 A21 1.82738 -0.00003 0.00112 0.00212 0.00324 1.83062 A22 1.98225 0.00168 -0.00050 -0.00110 -0.00160 1.98065 A23 1.90656 -0.00612 -0.00031 -0.00361 -0.00392 1.90264 A24 1.96387 0.00040 0.00108 0.00120 0.00227 1.96614 A25 1.78841 0.00308 -0.00074 0.00303 0.00228 1.79068 A26 1.90073 -0.00034 0.00029 0.00103 0.00132 1.90205 A27 1.91351 0.00153 0.00002 -0.00044 -0.00041 1.91310 A28 2.08333 -0.00476 -0.00120 -0.00056 -0.00176 2.08157 A29 1.90422 0.00081 0.00020 0.00324 0.00344 1.90766 D1 -0.00815 -0.00005 -0.00136 0.00185 0.00049 -0.00766 D2 -3.14101 -0.00009 -0.00103 0.00078 -0.00025 -3.14127 D3 3.13200 0.00005 -0.00100 0.00120 0.00020 3.13220 D4 -0.00086 0.00000 -0.00067 0.00013 -0.00054 -0.00140 D5 -0.00971 0.00004 -0.00005 0.00026 0.00021 -0.00950 D6 3.13628 0.00012 -0.00015 -0.00010 -0.00026 3.13602 D7 3.13333 -0.00005 -0.00041 0.00091 0.00050 3.13382 D8 -0.00387 0.00002 -0.00052 0.00055 0.00003 -0.00385 D9 0.02087 -0.00007 0.00151 -0.00297 -0.00146 0.01941 D10 -3.09775 -0.00025 0.00045 0.00020 0.00064 -3.09710 D11 -3.12948 -0.00003 0.00117 -0.00189 -0.00072 -3.13020 D12 0.03509 -0.00020 0.00011 0.00127 0.00138 0.03647 D13 -0.01596 0.00019 -0.00025 0.00203 0.00178 -0.01418 D14 3.09846 -0.00028 -0.00156 -0.00103 -0.00259 3.09587 D15 3.10278 0.00041 0.00074 -0.00117 -0.00042 3.10236 D16 -0.06598 -0.00006 -0.00057 -0.00422 -0.00479 -0.07078 D17 1.74621 -0.00015 -0.00800 -0.01285 -0.02084 1.72537 D18 -0.28464 -0.00035 -0.00730 -0.01544 -0.02273 -0.30737 D19 -1.37224 -0.00034 -0.00904 -0.00964 -0.01867 -1.39091 D20 2.88010 -0.00055 -0.00833 -0.01223 -0.02056 2.85954 D21 -0.00170 -0.00021 -0.00115 0.00005 -0.00110 -0.00281 D22 3.13669 -0.00020 -0.00079 -0.00123 -0.00201 3.13468 D23 -3.11545 0.00039 0.00016 0.00314 0.00330 -3.11216 D24 0.02294 0.00040 0.00053 0.00186 0.00239 0.02532 D25 -2.86099 0.00094 0.00445 0.00588 0.01033 -2.85066 D26 -0.87675 0.00184 0.00305 0.00671 0.00976 -0.86699 D27 1.25266 -0.00028 0.00358 0.00440 0.00798 1.26064 D28 0.25314 0.00043 0.00313 0.00281 0.00594 0.25908 D29 2.23738 0.00133 0.00173 0.00363 0.00537 2.24275 D30 -1.91639 -0.00079 0.00226 0.00133 0.00359 -1.91280 D31 0.01460 0.00009 0.00131 -0.00120 0.00011 0.01471 D32 -3.13138 0.00001 0.00141 -0.00084 0.00058 -3.13081 D33 -3.12380 0.00008 0.00094 0.00008 0.00102 -3.12278 D34 0.01340 0.00000 0.00105 0.00044 0.00149 0.01489 D35 1.08174 -0.00240 0.00603 0.01111 0.01715 1.09888 D36 -3.09432 -0.00165 0.00491 0.00979 0.01470 -3.07962 D37 -1.07772 0.00015 0.00488 0.01229 0.01717 -1.06055 D38 1.50779 -0.00121 -0.01316 -0.02561 -0.03878 1.46902 Item Value Threshold Converged? Maximum Force 0.006124 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.083025 0.001800 NO RMS Displacement 0.015909 0.001200 NO Predicted change in Energy=-3.441953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885652 -1.099179 -0.259241 2 6 0 1.605341 -1.556809 0.058939 3 6 0 0.567551 -0.642328 0.301796 4 6 0 0.826201 0.739324 0.197875 5 6 0 2.110644 1.190118 -0.127626 6 6 0 3.141518 0.273223 -0.347362 7 1 0 -0.903432 -1.047908 1.798017 8 1 0 3.687774 -1.814349 -0.437714 9 1 0 1.415585 -2.626394 0.125601 10 6 0 -0.780285 -1.123470 0.695373 11 6 0 -0.305190 1.705775 0.401347 12 1 0 2.307291 2.258035 -0.213873 13 1 0 4.141745 0.627114 -0.590464 14 1 0 -0.089459 2.725346 0.020984 15 8 0 -1.416900 1.299701 -0.406161 16 16 0 -2.151837 -0.188427 -0.108592 17 8 0 -3.135249 -0.036411 0.966309 18 1 0 -0.620993 1.775820 1.460380 19 1 0 -0.929753 -2.195559 0.465423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.428388 1.404373 0.000000 4 C 2.798282 2.428701 1.409490 0.000000 5 C 2.420505 2.799241 2.433804 1.399629 0.000000 6 C 1.398828 2.423620 2.808014 2.423886 1.397026 7 H 4.311855 3.094724 2.137045 2.957412 4.219184 8 H 1.089367 2.156274 3.414133 3.887649 3.407392 9 H 2.154434 1.088330 2.164885 3.417697 3.887544 10 C 3.788267 2.506799 1.484271 2.509642 3.793084 11 C 4.299491 3.796292 2.507026 1.501825 2.526256 12 H 3.406970 3.888469 3.421215 2.160936 1.089290 13 H 2.160455 3.409486 3.896470 3.409824 2.157907 14 H 4.853535 4.605501 3.442637 2.194085 2.686906 15 O 4.928302 4.184484 2.865436 2.389641 3.540220 16 S 5.121373 4.002114 2.787385 3.134223 4.479899 17 O 6.235599 5.060447 3.810438 4.109178 5.497314 18 H 4.849668 4.245824 2.932984 2.182342 3.213511 19 H 4.035406 2.645738 2.163613 3.430524 4.588958 6 7 8 9 10 6 C 0.000000 7 H 4.765465 0.000000 8 H 2.159749 5.163826 0.000000 9 H 3.407391 3.265951 2.477818 0.000000 10 C 4.291687 1.112069 4.660981 2.721262 0.000000 11 C 3.806911 3.145051 5.388791 4.669561 2.883886 12 H 2.157135 5.028489 4.305827 4.976749 4.668450 13 H 1.088482 5.827894 2.488004 4.304650 5.379990 14 H 4.072812 4.249452 5.923405 5.560326 3.968051 15 O 4.672931 3.260876 5.979632 4.870315 2.736862 16 S 5.318809 2.435647 6.070667 4.327243 1.844403 17 O 6.420234 2.587638 7.189297 5.303291 2.607865 18 H 4.436465 2.857833 5.920942 5.030783 3.002748 19 H 4.830191 1.758864 4.720438 2.408674 1.106613 11 12 13 14 15 11 C 0.000000 12 H 2.740172 0.000000 13 H 4.682140 2.483334 0.000000 14 H 1.109388 2.453150 4.762303 0.000000 15 O 1.432782 3.850321 5.602220 1.994246 0.000000 16 S 2.694094 5.087247 6.364470 3.572152 1.686180 17 O 3.370998 6.023167 7.471174 4.218741 2.573245 18 H 1.107334 3.407418 5.311230 1.804437 2.084258 19 H 3.951531 5.547467 5.899362 5.011879 3.635081 16 17 18 19 16 S 0.000000 17 O 1.464793 0.000000 18 H 2.943369 3.138434 0.000000 19 H 2.419000 3.126823 4.105743 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 2.995733 -0.934928 -0.169041 2 6 0 1.722466 -1.492051 -0.033888 3 6 0 0.607394 -0.664844 0.177311 4 6 0 0.783897 0.732645 0.227652 5 6 0 2.062463 1.283917 0.085078 6 6 0 3.168463 0.451679 -0.104198 7 1 0 -0.979089 -1.295279 1.462841 8 1 0 3.857192 -1.583487 -0.323895 9 1 0 1.597637 -2.571972 -0.085376 10 6 0 -0.739064 -1.256422 0.377679 11 6 0 -0.423470 1.610095 0.394458 12 1 0 2.196246 2.364466 0.117771 13 1 0 4.162866 0.882789 -0.204695 14 1 0 -0.237471 2.672228 0.133653 15 8 0 -1.417597 1.222922 -0.561927 16 16 0 -2.079662 -0.325766 -0.481680 17 8 0 -3.175753 -0.333983 0.489987 18 1 0 -0.849894 1.559233 1.415126 19 1 0 -0.793391 -2.307780 0.036670 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4249937 0.6879210 0.5668467 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0057813182 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000196 -0.000224 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789227471242E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136241 -0.000235468 0.000068412 2 6 0.000210581 -0.000062433 -0.000064708 3 6 -0.000830094 0.000122823 -0.000449535 4 6 -0.000528115 -0.000497882 0.000844384 5 6 0.000312889 -0.000163822 -0.000251033 6 6 -0.000042593 0.000368566 0.000111052 7 1 0.000069240 -0.000289596 0.000287003 8 1 -0.000026262 0.000047343 -0.000047915 9 1 -0.000001474 0.000013313 0.000087808 10 6 -0.000178279 0.000243867 -0.000492018 11 6 -0.000748027 0.000885453 -0.000557175 12 1 0.000072260 0.000077342 0.000106115 13 1 -0.000022064 -0.000021692 -0.000092083 14 1 0.000299355 -0.000227358 0.000215009 15 8 -0.000710157 -0.002172016 0.000322609 16 16 0.001628682 0.001462056 0.000100669 17 8 0.000399023 -0.000212016 -0.000183130 18 1 0.000337993 0.000028001 -0.000074306 19 1 -0.000106717 0.000633520 0.000068842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172016 RMS 0.000528286 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 0.004097136 RMS 0.000855666 Search for a local minimum. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -4.87D-05 DEPred=-3.44D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 8.4853D-01 2.0267D-01 Trust test= 1.42D+00 RLast= 6.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 -1 1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00454 0.00834 0.01626 0.01756 0.01875 Eigenvalues --- 0.01992 0.02090 0.02100 0.02130 0.02225 Eigenvalues --- 0.02296 0.04961 0.05572 0.07066 0.10123 Eigenvalues --- 0.10546 0.10980 0.15734 0.15994 0.16002 Eigenvalues --- 0.16012 0.16043 0.17045 0.18800 0.22002 Eigenvalues --- 0.22555 0.23232 0.24731 0.25739 0.29610 Eigenvalues --- 0.34140 0.34400 0.34665 0.34810 0.34894 Eigenvalues --- 0.34998 0.35061 0.35286 0.35512 0.38904 Eigenvalues --- 0.39689 0.41045 0.41530 0.42463 0.47010 Eigenvalues --- 0.47522 0.48931 0.74569 0.98983 1.04020 Eigenvalues --- 5.95342 RFO step: Lambda=-2.85171423D-05 EMin= 4.53698872D-03 Quartic linear search produced a step of 1.01119. Iteration 1 RMS(Cart)= 0.01934386 RMS(Int)= 0.00019730 Iteration 2 RMS(Cart)= 0.00022829 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63876 0.00009 -0.00063 -0.00048 -0.00111 2.63766 R2 2.64340 0.00043 0.00066 0.00007 0.00073 2.64414 R3 2.05861 -0.00004 -0.00001 -0.00013 -0.00014 2.05847 R4 2.65388 0.00005 0.00152 -0.00044 0.00108 2.65496 R5 2.05665 -0.00001 0.00017 -0.00015 0.00002 2.05667 R6 2.66355 -0.00076 -0.00114 -0.00051 -0.00164 2.66191 R7 2.80487 -0.00003 0.00079 -0.00109 -0.00030 2.80457 R8 2.64491 0.00011 0.00084 0.00086 0.00171 2.64662 R9 2.83804 -0.00108 -0.00061 0.00147 0.00086 2.83889 R10 2.64000 -0.00015 -0.00089 -0.00035 -0.00124 2.63876 R11 2.05846 0.00008 0.00009 0.00025 0.00033 2.05879 R12 2.05693 -0.00001 -0.00007 0.00002 -0.00005 2.05688 R13 2.10151 0.00026 0.00077 0.00045 0.00121 2.10272 R14 2.09120 -0.00061 0.00024 -0.00084 -0.00060 2.09060 R15 2.09644 -0.00022 0.00001 -0.00045 -0.00043 2.09601 R16 2.70757 -0.00090 0.00219 -0.00249 -0.00029 2.70727 R17 2.09256 -0.00017 -0.00030 -0.00018 -0.00048 2.09208 R18 3.18642 -0.00200 -0.00327 -0.00325 -0.00653 3.17989 R19 2.76806 -0.00042 0.00046 0.00004 0.00050 2.76856 A1 2.09856 0.00013 -0.00040 -0.00004 -0.00044 2.09811 A2 2.09128 -0.00004 0.00065 0.00013 0.00078 2.09206 A3 2.09335 -0.00009 -0.00025 -0.00009 -0.00034 2.09301 A4 2.09850 -0.00023 0.00039 0.00036 0.00076 2.09925 A5 2.08967 0.00014 0.00011 0.00011 0.00021 2.08988 A6 2.09499 0.00009 -0.00050 -0.00048 -0.00098 2.09401 A7 2.08283 -0.00007 0.00000 0.00010 0.00011 2.08294 A8 2.10112 0.00095 -0.00374 -0.00086 -0.00461 2.09652 A9 2.09896 -0.00088 0.00369 0.00071 0.00440 2.10336 A10 2.09586 0.00063 -0.00070 -0.00044 -0.00114 2.09473 A11 2.07439 -0.00247 0.00249 0.00212 0.00459 2.07898 A12 2.11249 0.00183 -0.00190 -0.00172 -0.00363 2.10886 A13 2.09713 -0.00043 0.00097 0.00028 0.00125 2.09839 A14 2.09422 0.00025 -0.00118 0.00011 -0.00107 2.09315 A15 2.09183 0.00019 0.00020 -0.00038 -0.00018 2.09165 A16 2.09329 -0.00004 -0.00025 -0.00027 -0.00052 2.09276 A17 2.09571 0.00000 -0.00014 -0.00006 -0.00020 2.09551 A18 2.09419 0.00004 0.00040 0.00032 0.00072 2.09490 A19 1.91926 -0.00004 -0.00236 -0.00058 -0.00293 1.91632 A20 1.96232 0.00025 -0.00105 -0.00096 -0.00201 1.96031 A21 1.83062 -0.00016 0.00327 -0.00227 0.00100 1.83161 A22 1.98065 0.00122 -0.00162 -0.00138 -0.00299 1.97765 A23 1.90264 -0.00410 -0.00396 0.00105 -0.00292 1.89972 A24 1.96614 0.00012 0.00230 -0.00191 0.00039 1.96654 A25 1.79068 0.00199 0.00230 0.00156 0.00386 1.79455 A26 1.90205 -0.00025 0.00133 -0.00098 0.00035 1.90240 A27 1.91310 0.00118 -0.00042 0.00214 0.00172 1.91481 A28 2.08157 -0.00345 -0.00178 0.00034 -0.00143 2.08014 A29 1.90766 0.00036 0.00348 -0.00119 0.00229 1.90996 D1 -0.00766 -0.00002 0.00049 0.00013 0.00062 -0.00704 D2 -3.14127 -0.00003 -0.00025 0.00253 0.00227 -3.13900 D3 3.13220 0.00004 0.00020 0.00026 0.00046 3.13266 D4 -0.00140 0.00003 -0.00054 0.00266 0.00211 0.00071 D5 -0.00950 0.00001 0.00021 -0.00049 -0.00028 -0.00977 D6 3.13602 0.00009 -0.00026 0.00089 0.00063 3.13665 D7 3.13382 -0.00005 0.00050 -0.00062 -0.00011 3.13371 D8 -0.00385 0.00003 0.00003 0.00077 0.00079 -0.00305 D9 0.01941 -0.00004 -0.00148 0.00022 -0.00126 0.01815 D10 -3.09710 -0.00012 0.00065 0.00210 0.00273 -3.09437 D11 -3.13020 -0.00004 -0.00073 -0.00218 -0.00290 -3.13310 D12 0.03647 -0.00011 0.00140 -0.00030 0.00108 0.03756 D13 -0.01418 0.00011 0.00180 -0.00022 0.00158 -0.01260 D14 3.09587 -0.00021 -0.00262 -0.00170 -0.00434 3.09153 D15 3.10236 0.00021 -0.00043 -0.00212 -0.00256 3.09980 D16 -0.07078 -0.00011 -0.00485 -0.00360 -0.00847 -0.07925 D17 1.72537 -0.00021 -0.02108 -0.00881 -0.02989 1.69549 D18 -0.30737 -0.00014 -0.02299 -0.00504 -0.02803 -0.33539 D19 -1.39091 -0.00030 -0.01888 -0.00691 -0.02579 -1.41669 D20 2.85954 -0.00023 -0.02079 -0.00313 -0.02393 2.83561 D21 -0.00281 -0.00012 -0.00112 -0.00014 -0.00125 -0.00406 D22 3.13468 -0.00010 -0.00203 0.00270 0.00067 3.13534 D23 -3.11216 0.00028 0.00333 0.00131 0.00461 -3.10754 D24 0.02532 0.00031 0.00241 0.00414 0.00653 0.03186 D25 -2.85066 0.00059 0.01044 0.00468 0.01513 -2.83554 D26 -0.86699 0.00117 0.00987 0.00648 0.01636 -0.85063 D27 1.26064 -0.00014 0.00807 0.00867 0.01674 1.27738 D28 0.25908 0.00025 0.00600 0.00321 0.00921 0.26829 D29 2.24275 0.00082 0.00543 0.00501 0.01044 2.25319 D30 -1.91280 -0.00048 0.00363 0.00720 0.01082 -1.90198 D31 0.01471 0.00006 0.00011 0.00049 0.00060 0.01531 D32 -3.13081 -0.00002 0.00058 -0.00089 -0.00031 -3.13112 D33 -3.12278 0.00003 0.00103 -0.00234 -0.00132 -3.12410 D34 0.01489 -0.00004 0.00150 -0.00372 -0.00222 0.01267 D35 1.09888 -0.00169 0.01734 -0.00538 0.01196 1.11085 D36 -3.07962 -0.00113 0.01486 -0.00565 0.00920 -3.07042 D37 -1.06055 0.00008 0.01736 -0.00509 0.01228 -1.04827 D38 1.46902 -0.00053 -0.03921 0.00194 -0.03727 1.43174 Item Value Threshold Converged? Maximum Force 0.004097 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.092364 0.001800 NO RMS Displacement 0.019318 0.001200 NO Predicted change in Energy=-2.762794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885556 -1.098254 -0.253185 2 6 0 1.604294 -1.556102 0.058211 3 6 0 0.564015 -0.642384 0.296542 4 6 0 0.821956 0.738794 0.196404 5 6 0 2.108797 1.189903 -0.123022 6 6 0 3.141228 0.274755 -0.338531 7 1 0 -0.894653 -1.084027 1.792061 8 1 0 3.689099 -1.812495 -0.428510 9 1 0 1.414560 -2.625697 0.124985 10 6 0 -0.782027 -1.131288 0.686073 11 6 0 -0.308555 1.709353 0.388238 12 1 0 2.305287 2.258299 -0.205830 13 1 0 4.142346 0.629195 -0.576994 14 1 0 -0.088285 2.722954 -0.004611 15 8 0 -1.418667 1.291385 -0.415114 16 16 0 -2.160495 -0.182765 -0.086261 17 8 0 -3.111795 -0.014718 1.015186 18 1 0 -0.623917 1.793499 1.446110 19 1 0 -0.932541 -2.196784 0.429261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395788 0.000000 3 C 2.428903 1.404942 0.000000 4 C 2.799164 2.428518 1.408621 0.000000 5 C 2.419909 2.797840 2.433034 1.400532 0.000000 6 C 1.399217 2.423141 2.808289 2.424976 1.396371 7 H 4.298048 3.077958 2.135261 2.969098 4.225992 8 H 1.089294 2.156165 3.414822 3.888458 3.406622 9 H 2.154049 1.088343 2.164807 3.417028 3.886164 10 C 3.786088 2.503839 1.484113 2.511920 3.794657 11 C 4.300747 3.798830 2.510070 1.502278 2.524837 12 H 3.406671 3.887257 3.420288 2.161240 1.089466 13 H 2.160660 3.408917 3.896720 3.411033 2.157732 14 H 4.848417 4.602075 3.441175 2.192222 2.681685 15 O 4.925742 4.179774 2.859536 2.387405 3.540991 16 S 5.131141 4.010057 2.789398 3.134355 4.484687 17 O 6.225033 5.053035 3.797630 4.088102 5.477336 18 H 4.854507 4.255704 2.943843 2.182823 3.208462 19 H 4.031174 2.642666 2.161818 3.427842 4.585237 6 7 8 9 10 6 C 0.000000 7 H 4.761728 0.000000 8 H 2.159832 5.145132 0.000000 9 H 3.407177 3.238573 2.478141 0.000000 10 C 4.291702 1.112712 4.658037 2.715341 0.000000 11 C 3.806214 3.180755 5.389966 4.672375 2.895190 12 H 2.156583 5.040073 4.305333 4.975566 4.670792 13 H 1.088453 5.823995 2.487837 4.304407 5.379971 14 H 4.066317 4.286183 5.917653 5.557284 3.976619 15 O 4.672477 3.284629 5.976916 4.864403 2.736287 16 S 5.327404 2.437770 6.082014 4.335154 1.842924 17 O 6.404424 2.581216 7.181115 5.300713 2.604392 18 H 4.434844 2.910865 5.926171 5.042822 3.026058 19 H 4.826345 1.759798 4.716249 2.405293 1.106295 11 12 13 14 15 11 C 0.000000 12 H 2.736134 0.000000 13 H 4.680698 2.483250 0.000000 14 H 1.109160 2.446545 4.754965 0.000000 15 O 1.432627 3.853124 5.602640 1.996953 0.000000 16 S 2.689785 5.090805 6.373845 3.569863 1.682727 17 O 3.350170 6.000189 7.454678 4.204337 2.572614 18 H 1.107080 3.394876 5.307148 1.804267 2.085162 19 H 3.955876 5.543883 5.895183 5.010473 3.621686 16 17 18 19 16 S 0.000000 17 O 1.465059 0.000000 18 H 2.935106 3.105621 0.000000 19 H 2.414520 3.139087 4.129357 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 2.998558 -0.930298 -0.161685 2 6 0 1.725560 -1.489556 -0.039501 3 6 0 0.606415 -0.665309 0.165427 4 6 0 0.779301 0.731427 0.224177 5 6 0 2.059139 1.285115 0.094042 6 6 0 3.168185 0.456712 -0.089317 7 1 0 -0.968754 -1.337304 1.440810 8 1 0 3.862666 -1.576251 -0.312092 9 1 0 1.602751 -2.569547 -0.094537 10 6 0 -0.737000 -1.266952 0.354777 11 6 0 -0.428302 1.611637 0.378333 12 1 0 2.190426 2.365909 0.133859 13 1 0 4.162558 0.889925 -0.180299 14 1 0 -0.236964 2.670438 0.108951 15 8 0 -1.416465 1.213514 -0.579505 16 16 0 -2.087269 -0.326164 -0.474716 17 8 0 -3.158774 -0.324034 0.524419 18 1 0 -0.858608 1.571154 1.397561 19 1 0 -0.786998 -2.308194 -0.015632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4249137 0.6884925 0.5673319 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0866871643 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 -0.000264 -0.000454 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) = -0.789578980275E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008820 -0.000138090 0.000020722 2 6 0.000255277 -0.000109706 0.000023623 3 6 -0.000577829 -0.000044424 -0.000150752 4 6 -0.000042780 -0.000080229 0.000294303 5 6 0.000055321 0.000063533 0.000031414 6 6 -0.000011610 0.000194354 0.000026392 7 1 -0.000182884 -0.000146337 -0.000004975 8 1 -0.000019553 0.000010185 -0.000046958 9 1 0.000012840 -0.000015635 -0.000002225 10 6 0.000003087 0.000238023 -0.000342225 11 6 0.000011457 0.000324658 -0.000394268 12 1 0.000055691 0.000013937 0.000051007 13 1 -0.000015016 -0.000007062 -0.000059049 14 1 -0.000022000 -0.000142353 0.000112484 15 8 -0.000636479 -0.001083356 0.000273730 16 16 0.000884551 0.000710344 0.000150817 17 8 0.000153488 -0.000057260 -0.000158471 18 1 0.000193232 0.000004378 -0.000009834 19 1 -0.000107973 0.000265039 0.000184264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083356 RMS 0.000274726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001783235 RMS 0.000439072 Search for a local minimum. Step number 17 out of a maximum of 96 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 12 13 14 15 16 17 DE= -3.52D-05 DEPred=-2.76D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 8.4853D-01 2.3563D-01 Trust test= 1.27D+00 RLast= 7.85D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 0 -1 1 0 0 -1 0 Eigenvalues --- 0.00421 0.00869 0.01631 0.01736 0.01777 Eigenvalues --- 0.01993 0.02086 0.02104 0.02132 0.02187 Eigenvalues --- 0.02292 0.04867 0.05540 0.07054 0.09972 Eigenvalues --- 0.10508 0.11137 0.15466 0.15994 0.16001 Eigenvalues --- 0.16010 0.16057 0.16496 0.18879 0.22001 Eigenvalues --- 0.22550 0.22976 0.25189 0.25518 0.29622 Eigenvalues --- 0.34243 0.34405 0.34804 0.34815 0.34927 Eigenvalues --- 0.34997 0.35043 0.35062 0.35744 0.37916 Eigenvalues --- 0.40032 0.40823 0.41653 0.41799 0.46297 Eigenvalues --- 0.47029 0.48430 0.71079 0.98931 1.07737 Eigenvalues --- 4.97885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.04600103D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23489 -0.23489 Iteration 1 RMS(Cart)= 0.00296669 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63766 0.00012 -0.00026 -0.00017 -0.00043 2.63723 R2 2.64414 0.00030 0.00017 0.00038 0.00056 2.64469 R3 2.05847 -0.00001 -0.00003 0.00000 -0.00003 2.05844 R4 2.65496 0.00023 0.00025 0.00072 0.00098 2.65593 R5 2.05667 0.00001 0.00001 0.00006 0.00006 2.05673 R6 2.66191 -0.00027 -0.00039 0.00015 -0.00024 2.66167 R7 2.80457 0.00010 -0.00007 -0.00065 -0.00072 2.80385 R8 2.64662 -0.00003 0.00040 0.00011 0.00051 2.64713 R9 2.83889 -0.00060 0.00020 -0.00033 -0.00012 2.83877 R10 2.63876 -0.00002 -0.00029 -0.00025 -0.00054 2.63822 R11 2.05879 0.00002 0.00008 0.00000 0.00008 2.05887 R12 2.05688 0.00000 -0.00001 -0.00001 -0.00003 2.05685 R13 2.10272 0.00001 0.00029 -0.00007 0.00022 2.10294 R14 2.09060 -0.00028 -0.00014 -0.00047 -0.00061 2.08998 R15 2.09601 -0.00017 -0.00010 -0.00063 -0.00073 2.09527 R16 2.70727 -0.00033 -0.00007 0.00150 0.00143 2.70870 R17 2.09208 -0.00006 -0.00011 -0.00021 -0.00033 2.09175 R18 3.17989 -0.00103 -0.00153 -0.00271 -0.00425 3.17565 R19 2.76856 -0.00023 0.00012 -0.00034 -0.00022 2.76834 A1 2.09811 0.00008 -0.00010 0.00004 -0.00007 2.09805 A2 2.09206 -0.00004 0.00018 0.00009 0.00027 2.09233 A3 2.09301 -0.00005 -0.00008 -0.00013 -0.00021 2.09280 A4 2.09925 -0.00015 0.00018 -0.00001 0.00017 2.09943 A5 2.08988 0.00006 0.00005 0.00004 0.00009 2.08997 A6 2.09401 0.00009 -0.00023 -0.00002 -0.00025 2.09375 A7 2.08294 -0.00013 0.00003 -0.00025 -0.00022 2.08271 A8 2.09652 0.00077 -0.00108 0.00087 -0.00022 2.09630 A9 2.10336 -0.00064 0.00103 -0.00058 0.00046 2.10382 A10 2.09473 0.00046 -0.00027 0.00018 -0.00009 2.09464 A11 2.07898 -0.00145 0.00108 0.00047 0.00155 2.08053 A12 2.10886 0.00099 -0.00085 -0.00067 -0.00153 2.10733 A13 2.09839 -0.00028 0.00029 0.00000 0.00029 2.09868 A14 2.09315 0.00018 -0.00025 0.00003 -0.00022 2.09293 A15 2.09165 0.00010 -0.00004 -0.00003 -0.00007 2.09158 A16 2.09276 0.00002 -0.00012 0.00006 -0.00006 2.09270 A17 2.09551 -0.00001 -0.00005 -0.00018 -0.00023 2.09528 A18 2.09490 0.00000 0.00017 0.00012 0.00028 2.09519 A19 1.91632 0.00034 -0.00069 0.00212 0.00143 1.91775 A20 1.96031 0.00026 -0.00047 0.00160 0.00113 1.96145 A21 1.83161 -0.00024 0.00023 -0.00126 -0.00103 1.83058 A22 1.97765 0.00069 -0.00070 0.00052 -0.00018 1.97747 A23 1.89972 -0.00175 -0.00069 0.00068 0.00000 1.89972 A24 1.96654 -0.00004 0.00009 -0.00019 -0.00010 1.96643 A25 1.79455 0.00090 0.00091 -0.00052 0.00038 1.79493 A26 1.90240 -0.00013 0.00008 0.00021 0.00029 1.90268 A27 1.91481 0.00040 0.00040 -0.00076 -0.00036 1.91446 A28 2.08014 -0.00178 -0.00034 0.00252 0.00218 2.08232 A29 1.90996 0.00008 0.00054 0.00168 0.00222 1.91218 D1 -0.00704 0.00000 0.00015 0.00145 0.00159 -0.00545 D2 -3.13900 -0.00008 0.00053 0.00022 0.00075 -3.13825 D3 3.13266 0.00006 0.00011 0.00192 0.00203 3.13469 D4 0.00071 -0.00002 0.00049 0.00069 0.00118 0.00189 D5 -0.00977 0.00003 -0.00006 -0.00021 -0.00027 -0.01005 D6 3.13665 0.00005 0.00015 0.00040 0.00054 3.13719 D7 3.13371 -0.00003 -0.00003 -0.00068 -0.00071 3.13300 D8 -0.00305 -0.00001 0.00019 -0.00008 0.00011 -0.00295 D9 0.01815 -0.00007 -0.00030 -0.00102 -0.00132 0.01683 D10 -3.09437 -0.00019 0.00064 -0.00254 -0.00190 -3.09627 D11 -3.13310 0.00001 -0.00068 0.00021 -0.00047 -3.13357 D12 0.03756 -0.00010 0.00025 -0.00130 -0.00105 0.03650 D13 -0.01260 0.00010 0.00037 -0.00063 -0.00026 -0.01286 D14 3.09153 0.00000 -0.00102 -0.00119 -0.00221 3.08932 D15 3.09980 0.00024 -0.00060 0.00092 0.00031 3.10012 D16 -0.07925 0.00014 -0.00199 0.00036 -0.00163 -0.08088 D17 1.69549 0.00009 -0.00702 0.00522 -0.00179 1.69369 D18 -0.33539 0.00002 -0.00658 0.00447 -0.00212 -0.33751 D19 -1.41669 -0.00003 -0.00606 0.00368 -0.00237 -1.41907 D20 2.83561 -0.00011 -0.00562 0.00293 -0.00269 2.83292 D21 -0.00406 -0.00007 -0.00029 0.00187 0.00157 -0.00249 D22 3.13534 -0.00005 0.00016 0.00136 0.00152 3.13686 D23 -3.10754 0.00009 0.00108 0.00241 0.00349 -3.10406 D24 0.03186 0.00011 0.00153 0.00190 0.00343 0.03529 D25 -2.83554 0.00034 0.00355 0.00213 0.00569 -2.82985 D26 -0.85063 0.00075 0.00384 0.00221 0.00605 -0.84458 D27 1.27738 0.00000 0.00393 0.00160 0.00553 1.28291 D28 0.26829 0.00023 0.00216 0.00159 0.00376 0.27204 D29 2.25319 0.00063 0.00245 0.00167 0.00412 2.25731 D30 -1.90198 -0.00011 0.00254 0.00105 0.00360 -1.89838 D31 0.01531 0.00000 0.00014 -0.00145 -0.00131 0.01400 D32 -3.13112 -0.00002 -0.00007 -0.00205 -0.00213 -3.13324 D33 -3.12410 -0.00001 -0.00031 -0.00094 -0.00125 -3.12535 D34 0.01267 -0.00004 -0.00052 -0.00155 -0.00207 0.01060 D35 1.11085 -0.00083 0.00281 -0.00754 -0.00473 1.10612 D36 -3.07042 -0.00037 0.00216 -0.00690 -0.00474 -3.07516 D37 -1.04827 0.00011 0.00288 -0.00725 -0.00437 -1.05264 D38 1.43174 -0.00005 -0.00876 0.00883 0.00008 1.43182 Item Value Threshold Converged? Maximum Force 0.001783 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.012531 0.001800 NO RMS Displacement 0.002965 0.001200 NO Predicted change in Energy=-6.838085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885176 -1.098276 -0.253362 2 6 0 1.604344 -1.556063 0.058876 3 6 0 0.563516 -0.642211 0.297348 4 6 0 0.821647 0.738852 0.197875 5 6 0 2.109022 1.189904 -0.120664 6 6 0 3.141017 0.275063 -0.337719 7 1 0 -0.896614 -1.087765 1.791418 8 1 0 3.688472 -1.812298 -0.430603 9 1 0 1.414517 -2.625679 0.125584 10 6 0 -0.782367 -1.131629 0.685339 11 6 0 -0.307856 1.711110 0.386497 12 1 0 2.305879 2.258423 -0.201544 13 1 0 4.141894 0.629330 -0.577389 14 1 0 -0.087131 2.722314 -0.011147 15 8 0 -1.419926 1.289833 -0.413760 16 16 0 -2.159391 -0.182813 -0.084342 17 8 0 -3.109660 -0.018635 1.018425 18 1 0 -0.621970 1.800130 1.444161 19 1 0 -0.934364 -2.195969 0.426017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395562 0.000000 3 C 2.429276 1.405460 0.000000 4 C 2.799429 2.428697 1.408496 0.000000 5 C 2.419874 2.797726 2.433098 1.400803 0.000000 6 C 1.399510 2.423154 2.808597 2.425168 1.396088 7 H 4.299206 3.078277 2.136057 2.971250 4.228200 8 H 1.089278 2.156116 3.415314 3.888706 3.406456 9 H 2.153927 1.088376 2.165145 3.417132 3.886084 10 C 3.785914 2.503795 1.483734 2.511808 3.794639 11 C 4.300875 3.799772 2.511047 1.502213 2.523919 12 H 3.406713 3.887194 3.420293 2.161383 1.089508 13 H 2.160776 3.408803 3.897021 3.411314 2.157639 14 H 4.846668 4.601142 3.440718 2.191733 2.680180 15 O 4.925717 4.179559 2.858760 2.387955 3.542508 16 S 5.129746 4.008993 2.787643 3.133002 4.483862 17 O 6.222630 5.050371 3.794867 4.086840 5.476562 18 H 4.856173 4.259051 2.947132 2.182561 3.206146 19 H 4.031796 2.643730 2.162028 3.427652 4.585324 6 7 8 9 10 6 C 0.000000 7 H 4.763716 0.000000 8 H 2.159956 5.146391 0.000000 9 H 3.407309 3.237515 2.478267 0.000000 10 C 4.291664 1.112828 4.658009 2.715108 0.000000 11 C 3.805450 3.186556 5.390055 4.673584 2.897522 12 H 2.156320 5.042304 4.305206 4.975540 4.670790 13 H 1.088439 5.826338 2.487707 4.304398 5.379944 14 H 4.064066 4.291993 5.915559 5.556499 3.977603 15 O 4.673087 3.284758 5.976557 4.863763 2.734589 16 S 5.326179 2.435574 6.080512 4.334107 1.840884 17 O 6.402839 2.576457 7.178545 5.297360 2.601152 18 H 4.434073 2.921635 5.928262 5.047149 3.032614 19 H 4.826803 1.758937 4.717162 2.406689 1.105971 11 12 13 14 15 11 C 0.000000 12 H 2.734402 0.000000 13 H 4.679700 2.483174 0.000000 14 H 1.108771 2.444984 4.752459 0.000000 15 O 1.433382 3.855493 5.603291 1.997609 0.000000 16 S 2.690134 5.090384 6.372508 3.569227 1.680480 17 O 3.352828 6.000115 7.453288 4.208147 2.572633 18 H 1.106907 3.389790 5.305830 1.803995 2.085426 19 H 3.957189 5.543881 5.895552 5.009833 3.618261 16 17 18 19 16 S 0.000000 17 O 1.464944 0.000000 18 H 2.938035 3.110909 0.000000 19 H 2.411214 3.134269 4.135579 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 2.997656 -0.931339 -0.162089 2 6 0 1.724701 -1.489991 -0.039265 3 6 0 0.605333 -0.665119 0.165474 4 6 0 0.778992 0.731369 0.224865 5 6 0 2.059558 1.284332 0.095910 6 6 0 3.167962 0.455832 -0.088721 7 1 0 -0.971461 -1.340134 1.438587 8 1 0 3.861435 -1.577311 -0.314182 9 1 0 1.601312 -2.569946 -0.094355 10 6 0 -0.738051 -1.266466 0.353009 11 6 0 -0.427005 1.614222 0.375813 12 1 0 2.191497 2.365015 0.137664 13 1 0 4.162459 0.888508 -0.180747 14 1 0 -0.233990 2.671045 0.101506 15 8 0 -1.417196 1.212812 -0.579685 16 16 0 -2.086567 -0.324974 -0.474005 17 8 0 -3.157141 -0.326208 0.525960 18 1 0 -0.856616 1.578923 1.395338 19 1 0 -0.789744 -2.306387 -0.019904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4243376 0.6888464 0.5674983 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1080490979 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000014 0.000110 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) = -0.789651599194E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005220 -0.000006724 0.000016911 2 6 0.000017474 0.000046218 0.000033577 3 6 -0.000132746 -0.000120942 -0.000153488 4 6 0.000057536 -0.000072743 0.000113163 5 6 0.000017366 0.000092087 0.000050674 6 6 0.000007103 0.000013634 0.000007144 7 1 -0.000022006 -0.000122532 0.000052047 8 1 -0.000013778 0.000003679 -0.000015675 9 1 0.000001624 0.000011104 0.000001432 10 6 0.000222053 0.000011778 -0.000061821 11 6 -0.000278532 -0.000096419 -0.000397026 12 1 0.000041340 0.000004294 0.000019937 13 1 -0.000002578 -0.000000660 -0.000017436 14 1 -0.000057134 -0.000010927 0.000029417 15 8 -0.000014213 -0.000302748 0.000324851 16 16 0.000063677 0.000508394 -0.000188841 17 8 -0.000076053 0.000083521 -0.000008254 18 1 0.000114439 -0.000007817 0.000038966 19 1 0.000049209 -0.000033197 0.000154422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508394 RMS 0.000130213 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 0.000949669 RMS 0.000224966 Search for a local minimum. Step number 18 out of a maximum of 96 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 12 13 14 15 16 17 18 DE= -7.26D-06 DEPred=-6.84D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.5028D-02 Trust test= 1.06D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 -1 1 0 0 -1 0 Eigenvalues --- 0.00329 0.00847 0.01451 0.01773 0.01807 Eigenvalues --- 0.01993 0.02092 0.02107 0.02131 0.02170 Eigenvalues --- 0.02309 0.04907 0.05731 0.06873 0.10096 Eigenvalues --- 0.10477 0.11353 0.14377 0.15893 0.15996 Eigenvalues --- 0.16002 0.16023 0.16196 0.19052 0.22002 Eigenvalues --- 0.22563 0.23018 0.24989 0.25776 0.30269 Eigenvalues --- 0.33751 0.34427 0.34480 0.34808 0.34844 Eigenvalues --- 0.34969 0.35011 0.35062 0.36034 0.36627 Eigenvalues --- 0.40249 0.40353 0.41274 0.41680 0.45789 Eigenvalues --- 0.47029 0.48254 0.71146 0.98854 1.09474 Eigenvalues --- 6.25994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-2.62960042D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95280 0.17844 -0.13124 Iteration 1 RMS(Cart)= 0.00267189 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63723 -0.00004 -0.00013 0.00004 -0.00008 2.63715 R2 2.64469 -0.00007 0.00007 0.00008 0.00015 2.64484 R3 2.05844 -0.00001 -0.00002 -0.00002 -0.00004 2.05840 R4 2.65593 0.00000 0.00010 0.00012 0.00022 2.65615 R5 2.05673 -0.00001 0.00000 0.00000 0.00000 2.05674 R6 2.66167 0.00026 -0.00020 0.00006 -0.00015 2.66152 R7 2.80385 -0.00014 -0.00001 -0.00021 -0.00021 2.80364 R8 2.64713 0.00011 0.00020 0.00009 0.00029 2.64743 R9 2.83877 0.00027 0.00012 -0.00003 0.00009 2.83886 R10 2.63822 -0.00004 -0.00014 -0.00002 -0.00016 2.63806 R11 2.05887 0.00001 0.00004 0.00002 0.00006 2.05894 R12 2.05685 0.00000 -0.00001 0.00000 0.00000 2.05685 R13 2.10294 0.00005 0.00015 0.00013 0.00028 2.10322 R14 2.08998 -0.00001 -0.00005 -0.00022 -0.00027 2.08972 R15 2.09527 -0.00003 -0.00002 -0.00013 -0.00015 2.09512 R16 2.70870 -0.00014 -0.00011 -0.00081 -0.00092 2.70778 R17 2.09175 0.00000 -0.00005 0.00005 0.00001 2.09176 R18 3.17565 -0.00055 -0.00066 -0.00126 -0.00192 3.17373 R19 2.76834 0.00005 0.00008 -0.00008 0.00000 2.76834 A1 2.09805 0.00000 -0.00006 0.00006 0.00001 2.09806 A2 2.09233 0.00000 0.00009 -0.00004 0.00005 2.09238 A3 2.09280 0.00001 -0.00003 -0.00002 -0.00006 2.09275 A4 2.09943 0.00011 0.00009 0.00009 0.00018 2.09961 A5 2.08997 -0.00006 0.00002 -0.00005 -0.00003 2.08994 A6 2.09375 -0.00006 -0.00012 -0.00003 -0.00015 2.09360 A7 2.08271 -0.00008 0.00002 -0.00028 -0.00026 2.08246 A8 2.09630 -0.00031 -0.00059 0.00030 -0.00029 2.09601 A9 2.10382 0.00039 0.00056 -0.00007 0.00048 2.10430 A10 2.09464 -0.00013 -0.00015 0.00029 0.00014 2.09478 A11 2.08053 0.00078 0.00053 0.00006 0.00059 2.08112 A12 2.10733 -0.00065 -0.00040 -0.00036 -0.00077 2.10657 A13 2.09868 0.00010 0.00015 -0.00012 0.00003 2.09871 A14 2.09293 -0.00002 -0.00013 0.00027 0.00014 2.09307 A15 2.09158 -0.00009 -0.00002 -0.00015 -0.00017 2.09141 A16 2.09270 -0.00001 -0.00007 -0.00003 -0.00009 2.09261 A17 2.09528 0.00000 -0.00002 -0.00001 -0.00003 2.09526 A18 2.09519 0.00001 0.00008 0.00004 0.00012 2.09531 A19 1.91775 0.00006 -0.00045 0.00061 0.00015 1.91790 A20 1.96145 -0.00004 -0.00032 0.00037 0.00006 1.96150 A21 1.83058 -0.00014 0.00018 -0.00153 -0.00135 1.82923 A22 1.97747 -0.00028 -0.00038 0.00026 -0.00012 1.97734 A23 1.89972 0.00095 -0.00038 0.00091 0.00052 1.90024 A24 1.96643 -0.00018 0.00006 -0.00134 -0.00129 1.96515 A25 1.79493 -0.00042 0.00049 0.00013 0.00062 1.79555 A26 1.90268 0.00006 0.00003 -0.00036 -0.00033 1.90235 A27 1.91446 -0.00013 0.00024 0.00058 0.00083 1.91528 A28 2.08232 0.00083 -0.00029 0.00088 0.00059 2.08291 A29 1.91218 -0.00017 0.00020 -0.00040 -0.00020 1.91198 D1 -0.00545 0.00003 0.00001 0.00111 0.00112 -0.00433 D2 -3.13825 0.00004 0.00026 0.00064 0.00090 -3.13735 D3 3.13469 0.00001 -0.00004 0.00115 0.00111 3.13580 D4 0.00189 0.00002 0.00022 0.00067 0.00089 0.00278 D5 -0.01005 -0.00001 -0.00002 -0.00018 -0.00020 -0.01025 D6 3.13719 -0.00001 0.00006 -0.00004 0.00002 3.13721 D7 3.13300 0.00000 0.00002 -0.00022 -0.00020 3.13280 D8 -0.00295 0.00000 0.00010 -0.00007 0.00002 -0.00292 D9 0.01683 -0.00001 -0.00010 -0.00084 -0.00095 0.01589 D10 -3.09627 0.00008 0.00045 0.00108 0.00153 -3.09475 D11 -3.13357 -0.00001 -0.00036 -0.00037 -0.00073 -3.13430 D12 0.03650 0.00007 0.00019 0.00156 0.00175 0.03825 D13 -0.01286 -0.00004 0.00022 -0.00035 -0.00013 -0.01299 D14 3.08932 -0.00001 -0.00046 -0.00068 -0.00114 3.08818 D15 3.10012 -0.00014 -0.00035 -0.00228 -0.00263 3.09749 D16 -0.08088 -0.00011 -0.00103 -0.00261 -0.00364 -0.08453 D17 1.69369 -0.00010 -0.00384 -0.00028 -0.00412 1.68957 D18 -0.33751 0.00006 -0.00358 0.00100 -0.00258 -0.34009 D19 -1.41907 -0.00001 -0.00327 0.00167 -0.00160 -1.42067 D20 2.83292 0.00015 -0.00301 0.00296 -0.00006 2.83286 D21 -0.00249 0.00006 -0.00024 0.00128 0.00104 -0.00145 D22 3.13686 0.00004 0.00002 0.00097 0.00099 3.13785 D23 -3.10406 0.00000 0.00044 0.00160 0.00204 -3.10202 D24 0.03529 -0.00002 0.00070 0.00129 0.00199 0.03727 D25 -2.82985 -0.00016 0.00172 0.00155 0.00326 -2.82658 D26 -0.84458 -0.00024 0.00186 0.00242 0.00428 -0.84030 D27 1.28291 0.00014 0.00194 0.00291 0.00485 1.28776 D28 0.27204 -0.00012 0.00103 0.00123 0.00226 0.27431 D29 2.25731 -0.00021 0.00118 0.00211 0.00328 2.26059 D30 -1.89838 0.00018 0.00125 0.00260 0.00385 -1.89454 D31 0.01400 -0.00003 0.00014 -0.00102 -0.00088 0.01312 D32 -3.13324 -0.00003 0.00006 -0.00116 -0.00110 -3.13434 D33 -3.12535 -0.00001 -0.00011 -0.00071 -0.00082 -3.12617 D34 0.01060 -0.00001 -0.00019 -0.00085 -0.00105 0.00955 D35 1.10612 0.00037 0.00179 -0.00154 0.00026 1.10637 D36 -3.07516 0.00026 0.00143 -0.00074 0.00069 -3.07447 D37 -1.05264 0.00005 0.00182 -0.00084 0.00098 -1.05166 D38 1.43182 0.00020 -0.00490 0.00170 -0.00320 1.42862 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.010495 0.001800 NO RMS Displacement 0.002673 0.001200 NO Predicted change in Energy=-2.200886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885164 -1.098026 -0.253212 2 6 0 1.604244 -1.556089 0.058066 3 6 0 0.562776 -0.642594 0.295782 4 6 0 0.821023 0.738457 0.197560 5 6 0 2.108948 1.189959 -0.118792 6 6 0 3.141082 0.275468 -0.336118 7 1 0 -0.895067 -1.092004 1.791109 8 1 0 3.688540 -1.811830 -0.430850 9 1 0 1.414603 -2.625760 0.124461 10 6 0 -0.782440 -1.132852 0.684602 11 6 0 -0.308508 1.711244 0.383662 12 1 0 2.306131 2.258592 -0.197806 13 1 0 4.142062 0.629922 -0.575070 14 1 0 -0.087427 2.721464 -0.016059 15 8 0 -1.420787 1.288339 -0.414574 16 16 0 -2.161026 -0.181927 -0.081460 17 8 0 -3.107666 -0.014775 1.023978 18 1 0 -0.620983 1.802794 1.441599 19 1 0 -0.934465 -2.196762 0.424135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395518 0.000000 3 C 2.429465 1.405574 0.000000 4 C 2.799382 2.428546 1.408417 0.000000 5 C 2.419804 2.797639 2.433263 1.400958 0.000000 6 C 1.399590 2.423191 2.808879 2.425252 1.396004 7 H 4.297607 3.076584 2.136183 2.972363 4.228378 8 H 1.089259 2.156092 3.415481 3.888639 3.406351 9 H 2.153870 1.088378 2.165157 3.416962 3.885999 10 C 3.785766 2.503585 1.483623 2.511990 3.794866 11 C 4.300831 3.800013 2.511456 1.502261 2.523547 12 H 3.406646 3.887147 3.420497 2.161637 1.089542 13 H 2.160831 3.408816 3.897303 3.411457 2.157634 14 H 4.845724 4.600512 3.440479 2.191628 2.679576 15 O 4.925646 4.179111 2.857906 2.388052 3.543472 16 S 5.131547 4.010617 2.788122 3.133301 4.485102 17 O 6.222432 5.050816 3.794281 4.084718 5.474520 18 H 4.855945 4.260034 2.948576 2.181702 3.203577 19 H 4.031821 2.643768 2.161861 3.427620 4.585521 6 7 8 9 10 6 C 0.000000 7 H 4.762938 0.000000 8 H 2.159976 5.144385 0.000000 9 H 3.407343 3.234919 2.478233 0.000000 10 C 4.291766 1.112974 4.657779 2.714688 0.000000 11 C 3.805156 3.191106 5.389979 4.673960 2.898975 12 H 2.156167 5.042811 4.305078 4.975497 4.671168 13 H 1.088437 5.825504 2.487696 4.304398 5.380043 14 H 4.063079 4.296588 5.914451 5.555955 3.978657 15 O 4.673619 3.287469 5.976331 4.863143 2.734563 16 S 5.327891 2.436680 6.082440 4.335879 1.841632 17 O 6.401638 2.577694 7.178743 5.298801 2.602297 18 H 4.432396 2.928674 5.928200 5.048816 3.035972 19 H 4.827006 1.758028 4.717133 2.406650 1.105830 11 12 13 14 15 11 C 0.000000 12 H 2.733868 0.000000 13 H 4.679316 2.483050 0.000000 14 H 1.108691 2.444669 4.751381 0.000000 15 O 1.432898 3.857240 5.603977 1.997627 0.000000 16 S 2.689287 5.091677 6.374298 3.568441 1.679464 17 O 3.350289 5.997513 7.451923 4.206011 2.571595 18 H 1.106911 3.385764 5.303694 1.803719 2.085601 19 H 3.958027 5.544227 5.895734 5.010009 3.617440 16 17 18 19 16 S 0.000000 17 O 1.464944 0.000000 18 H 2.937781 3.108305 0.000000 19 H 2.412393 3.137465 4.138835 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 2.998353 -0.930374 -0.161652 2 6 0 1.725550 -1.489606 -0.040395 3 6 0 0.605330 -0.665416 0.163214 4 6 0 0.778538 0.730981 0.224172 5 6 0 2.059273 1.284604 0.098068 6 6 0 3.168135 0.456846 -0.086512 7 1 0 -0.969350 -1.344950 1.436750 8 1 0 3.862487 -1.575804 -0.313898 9 1 0 1.602721 -2.569599 -0.096020 10 6 0 -0.737316 -1.268072 0.350950 11 6 0 -0.427571 1.614229 0.372375 12 1 0 2.190995 2.365263 0.141960 13 1 0 4.162552 0.889951 -0.177344 14 1 0 -0.234123 2.670409 0.096225 15 8 0 -1.417594 1.210867 -0.581746 16 16 0 -2.087874 -0.325186 -0.472803 17 8 0 -3.155710 -0.324023 0.530085 18 1 0 -0.856132 1.581199 1.392423 19 1 0 -0.788496 -2.307401 -0.023265 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4248845 0.6887368 0.5674496 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1100939089 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 -0.000050 -0.000080 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) = -0.789671527010E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012134 0.000019241 0.000010506 2 6 -0.000000760 0.000050751 -0.000015920 3 6 0.000010547 -0.000092725 0.000045850 4 6 0.000132216 -0.000005567 -0.000097956 5 6 -0.000033179 0.000063070 0.000034551 6 6 0.000002114 -0.000039683 0.000012850 7 1 -0.000031780 -0.000019066 -0.000041542 8 1 -0.000006878 -0.000002269 -0.000003734 9 1 0.000001373 0.000009263 -0.000008715 10 6 -0.000018981 0.000113277 -0.000046008 11 6 0.000022835 -0.000090965 -0.000079130 12 1 0.000009252 -0.000013553 0.000008707 13 1 -0.000001028 -0.000000930 0.000003175 14 1 -0.000074870 0.000021162 -0.000025783 15 8 -0.000036424 -0.000056638 0.000103599 16 16 0.000087344 0.000052208 -0.000022923 17 8 -0.000042794 0.000023749 0.000017181 18 1 0.000000059 0.000013587 0.000056902 19 1 -0.000006911 -0.000044913 0.000048389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132216 RMS 0.000047171 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 0.000161057 RMS 0.000040885 Search for a local minimum. Step number 19 out of a maximum of 96 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 12 13 14 15 16 17 18 19 DE= -1.99D-06 DEPred=-2.20D-06 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 8.4853D-01 4.0169D-02 Trust test= 9.05D-01 RLast= 1.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 -1 1 0 0 -1 0 Eigenvalues --- 0.00357 0.00747 0.01417 0.01812 0.01869 Eigenvalues --- 0.01994 0.02093 0.02106 0.02131 0.02201 Eigenvalues --- 0.02312 0.05092 0.05834 0.06715 0.10312 Eigenvalues --- 0.10684 0.11038 0.14228 0.15843 0.15997 Eigenvalues --- 0.16003 0.16028 0.16276 0.19000 0.22005 Eigenvalues --- 0.22568 0.23165 0.24639 0.25817 0.30272 Eigenvalues --- 0.32785 0.34401 0.34538 0.34809 0.34881 Eigenvalues --- 0.35003 0.35061 0.35281 0.35688 0.36773 Eigenvalues --- 0.39828 0.40580 0.41256 0.42227 0.45850 Eigenvalues --- 0.47058 0.48218 0.72645 0.99343 1.08108 Eigenvalues --- 5.89363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.71621736D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22189 -0.07650 -0.25527 0.10989 Iteration 1 RMS(Cart)= 0.00124193 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63715 -0.00001 0.00004 -0.00008 -0.00004 2.63711 R2 2.64484 -0.00001 0.00003 -0.00009 -0.00005 2.64479 R3 2.05840 0.00000 0.00000 -0.00002 -0.00001 2.05839 R4 2.65615 -0.00005 0.00007 -0.00023 -0.00016 2.65599 R5 2.05674 -0.00001 0.00001 -0.00004 -0.00003 2.05671 R6 2.66152 -0.00001 0.00011 -0.00001 0.00010 2.66163 R7 2.80364 0.00003 -0.00012 0.00003 -0.00009 2.80356 R8 2.64743 -0.00003 -0.00005 -0.00003 -0.00008 2.64735 R9 2.83886 0.00002 -0.00009 0.00020 0.00010 2.83897 R10 2.63806 0.00002 0.00002 0.00001 0.00003 2.63810 R11 2.05894 -0.00001 -0.00001 -0.00003 -0.00004 2.05890 R12 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05684 R13 2.10322 -0.00004 -0.00004 0.00000 -0.00004 2.10317 R14 2.08972 0.00003 -0.00008 0.00013 0.00004 2.08976 R15 2.09512 0.00001 -0.00009 0.00011 0.00001 2.09514 R16 2.70778 -0.00007 0.00004 -0.00028 -0.00024 2.70754 R17 2.09176 0.00006 0.00001 0.00019 0.00020 2.09196 R18 3.17373 -0.00009 -0.00033 -0.00014 -0.00046 3.17326 R19 2.76834 0.00004 -0.00009 0.00008 0.00000 2.76834 A1 2.09806 0.00002 0.00004 0.00004 0.00008 2.09814 A2 2.09238 -0.00001 -0.00003 -0.00005 -0.00008 2.09230 A3 2.09275 0.00000 -0.00001 0.00001 0.00000 2.09274 A4 2.09961 0.00000 -0.00002 0.00004 0.00002 2.09963 A5 2.08994 0.00000 -0.00002 0.00000 -0.00002 2.08992 A6 2.09360 0.00000 0.00004 -0.00004 0.00000 2.09360 A7 2.08246 -0.00002 -0.00010 -0.00008 -0.00018 2.08228 A8 2.09601 0.00011 0.00041 0.00001 0.00042 2.09643 A9 2.10430 -0.00009 -0.00031 0.00006 -0.00025 2.10405 A10 2.09478 0.00007 0.00014 0.00011 0.00026 2.09504 A11 2.08112 -0.00016 -0.00015 -0.00013 -0.00028 2.08084 A12 2.10657 0.00010 0.00001 0.00005 0.00006 2.10663 A13 2.09871 -0.00006 -0.00009 -0.00013 -0.00022 2.09849 A14 2.09307 0.00004 0.00012 0.00009 0.00021 2.09327 A15 2.09141 0.00002 -0.00003 0.00004 0.00001 2.09142 A16 2.09261 0.00000 0.00003 -0.00001 0.00002 2.09263 A17 2.09526 0.00000 -0.00002 0.00000 -0.00002 2.09524 A18 2.09531 0.00000 -0.00001 0.00001 0.00000 2.09530 A19 1.91790 0.00006 0.00056 -0.00038 0.00018 1.91809 A20 1.96150 0.00002 0.00040 -0.00025 0.00015 1.96165 A21 1.82923 -0.00005 -0.00056 -0.00039 -0.00095 1.82829 A22 1.97734 0.00006 0.00028 0.00016 0.00043 1.97778 A23 1.90024 0.00003 0.00044 0.00023 0.00067 1.90091 A24 1.96515 -0.00002 -0.00034 -0.00004 -0.00039 1.96476 A25 1.79555 -0.00003 -0.00023 -0.00040 -0.00063 1.79493 A26 1.90235 -0.00001 -0.00007 -0.00009 -0.00016 1.90219 A27 1.91528 -0.00004 -0.00006 0.00012 0.00006 1.91534 A28 2.08291 -0.00002 0.00061 0.00032 0.00092 2.08383 A29 1.91198 -0.00004 0.00003 -0.00015 -0.00012 1.91186 D1 -0.00433 -0.00001 0.00041 -0.00031 0.00010 -0.00423 D2 -3.13735 -0.00001 0.00006 0.00032 0.00038 -3.13697 D3 3.13580 0.00000 0.00049 -0.00046 0.00003 3.13584 D4 0.00278 -0.00001 0.00014 0.00017 0.00030 0.00309 D5 -0.01025 0.00000 -0.00005 -0.00042 -0.00048 -0.01073 D6 3.13721 0.00000 0.00001 -0.00029 -0.00027 3.13694 D7 3.13280 -0.00001 -0.00013 -0.00027 -0.00040 3.13239 D8 -0.00292 -0.00001 -0.00007 -0.00014 -0.00020 -0.00312 D9 0.01589 0.00000 -0.00026 0.00093 0.00066 0.01655 D10 -3.09475 -0.00002 -0.00024 0.00114 0.00091 -3.09384 D11 -3.13430 0.00001 0.00009 0.00030 0.00039 -3.13391 D12 0.03825 -0.00001 0.00012 0.00052 0.00063 0.03889 D13 -0.01299 0.00000 -0.00024 -0.00083 -0.00107 -0.01407 D14 3.08818 0.00003 -0.00010 0.00016 0.00007 3.08824 D15 3.09749 0.00003 -0.00026 -0.00105 -0.00130 3.09619 D16 -0.08453 0.00005 -0.00012 -0.00005 -0.00016 -0.08469 D17 1.68957 0.00003 0.00211 -0.00093 0.00117 1.69075 D18 -0.34009 0.00004 0.00220 -0.00006 0.00214 -0.33794 D19 -1.42067 0.00000 0.00213 -0.00072 0.00142 -1.41925 D20 2.83286 0.00002 0.00223 0.00016 0.00238 2.83524 D21 -0.00145 -0.00001 0.00060 0.00012 0.00071 -0.00073 D22 3.13785 0.00001 0.00037 0.00072 0.00108 3.13893 D23 -3.10202 -0.00003 0.00045 -0.00089 -0.00043 -3.10245 D24 0.03727 -0.00001 0.00022 -0.00029 -0.00007 0.03721 D25 -2.82658 0.00004 -0.00011 0.00092 0.00081 -2.82578 D26 -0.84030 0.00006 0.00003 0.00066 0.00070 -0.83960 D27 1.28776 0.00002 0.00004 0.00094 0.00098 1.28874 D28 0.27431 0.00006 0.00004 0.00192 0.00196 0.27626 D29 2.26059 0.00008 0.00018 0.00167 0.00185 2.26244 D30 -1.89454 0.00004 0.00019 0.00195 0.00213 -1.89240 D31 0.01312 0.00001 -0.00045 0.00051 0.00006 0.01319 D32 -3.13434 0.00001 -0.00052 0.00038 -0.00014 -3.13448 D33 -3.12617 -0.00001 -0.00022 -0.00009 -0.00030 -3.12648 D34 0.00955 -0.00001 -0.00029 -0.00022 -0.00051 0.00904 D35 1.10637 -0.00001 -0.00194 -0.00039 -0.00233 1.10404 D36 -3.07447 0.00006 -0.00155 -0.00031 -0.00185 -3.07633 D37 -1.05166 0.00002 -0.00177 -0.00056 -0.00233 -1.05399 D38 1.42862 0.00007 0.00340 0.00011 0.00350 1.43213 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005244 0.001800 NO RMS Displacement 0.001242 0.001200 NO Predicted change in Energy=-4.850462D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885052 -1.098062 -0.253705 2 6 0 1.604059 -1.556073 0.057263 3 6 0 0.562759 -0.642608 0.295337 4 6 0 0.821247 0.738442 0.196947 5 6 0 2.109288 1.190041 -0.118601 6 6 0 3.141319 0.275384 -0.335837 7 1 0 -0.895094 -1.089924 1.791391 8 1 0 3.688263 -1.811966 -0.431647 9 1 0 1.414332 -2.625729 0.123377 10 6 0 -0.782410 -1.132213 0.684967 11 6 0 -0.308320 1.711174 0.383559 12 1 0 2.306830 2.258652 -0.196736 13 1 0 4.142459 0.629700 -0.574307 14 1 0 -0.088234 2.721352 -0.016835 15 8 0 -1.421640 1.288466 -0.413097 16 16 0 -2.160726 -0.182557 -0.082010 17 8 0 -3.109217 -0.016864 1.022059 18 1 0 -0.619411 1.803154 1.441977 19 1 0 -0.934352 -2.196747 0.426910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395499 0.000000 3 C 2.429389 1.405491 0.000000 4 C 2.799130 2.428396 1.408473 0.000000 5 C 2.419810 2.797737 2.433455 1.400915 0.000000 6 C 1.399562 2.423207 2.808926 2.425081 1.396022 7 H 4.297906 3.077379 2.136260 2.971700 4.227602 8 H 1.089252 2.156019 3.415360 3.888379 3.406348 9 H 2.153828 1.088361 2.165067 3.416842 3.886080 10 C 3.785835 2.503778 1.483578 2.511818 3.794800 11 C 4.300644 3.799812 2.511344 1.502316 2.523603 12 H 3.406628 3.887227 3.420706 2.161708 1.089521 13 H 2.160791 3.408806 3.897345 3.411321 2.157646 14 H 4.846077 4.600622 3.440563 2.191984 2.680368 15 O 4.926309 4.179414 2.858105 2.388561 3.544555 16 S 5.131033 4.009932 2.787724 3.133403 4.485352 17 O 6.223169 5.051235 3.795140 4.086544 5.476361 18 H 4.855271 4.259773 2.948569 2.181561 3.202672 19 H 4.032145 2.643981 2.161943 3.427877 4.586029 6 7 8 9 10 6 C 0.000000 7 H 4.762541 0.000000 8 H 2.159944 5.144940 0.000000 9 H 3.407318 3.236421 2.478109 0.000000 10 C 4.291739 1.112951 4.657876 2.715078 0.000000 11 C 3.805132 3.189427 5.389782 4.673752 2.898354 12 H 2.156171 5.041619 4.305052 4.975560 4.671056 13 H 1.088434 5.824996 2.487645 4.304330 5.380004 14 H 4.063808 4.294942 5.914810 5.555956 3.977986 15 O 4.674709 3.285385 5.976967 4.863277 2.733870 16 S 5.327834 2.436137 6.081767 4.335010 1.841156 17 O 6.403007 2.577919 7.179233 5.298708 2.602243 18 H 4.431455 2.927113 5.927530 5.048745 3.035789 19 H 4.827454 1.757386 4.717388 2.406756 1.105854 11 12 13 14 15 11 C 0.000000 12 H 2.734132 0.000000 13 H 4.679372 2.483059 0.000000 14 H 1.108699 2.445973 4.752320 0.000000 15 O 1.432769 3.858699 5.605280 1.997038 0.000000 16 S 2.689680 5.092319 6.374343 3.568215 1.679218 17 O 3.352436 5.999750 7.453405 4.207550 2.571279 18 H 1.107017 3.384633 5.302622 1.803710 2.085612 19 H 3.957984 5.544796 5.896206 5.010043 3.617978 16 17 18 19 16 S 0.000000 17 O 1.464943 0.000000 18 H 2.939598 3.112544 0.000000 19 H 2.412458 3.136261 4.138690 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 2.998108 -0.930944 -0.161957 2 6 0 1.725138 -1.489744 -0.040675 3 6 0 0.605277 -0.665266 0.163168 4 6 0 0.779093 0.731137 0.223508 5 6 0 2.059974 1.284426 0.097889 6 6 0 3.168508 0.456154 -0.086491 7 1 0 -0.969648 -1.341987 1.438027 8 1 0 3.861939 -1.576715 -0.314422 9 1 0 1.601980 -2.569687 -0.096218 10 6 0 -0.737579 -1.266959 0.352129 11 6 0 -0.426866 1.614623 0.372062 12 1 0 2.192231 2.364976 0.142318 13 1 0 4.163138 0.888807 -0.177102 14 1 0 -0.234103 2.670635 0.094760 15 8 0 -1.418317 1.211172 -0.580345 16 16 0 -2.087551 -0.325163 -0.472765 17 8 0 -3.156861 -0.324825 0.528551 18 1 0 -0.854021 1.582492 1.392842 19 1 0 -0.789192 -2.307253 -0.019404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253668 0.6886441 0.5673570 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1062296108 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000003 0.000060 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) = -0.789677112470E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026901 0.000018277 -0.000003853 2 6 -0.000020923 -0.000003578 0.000009264 3 6 0.000022475 -0.000001268 0.000019676 4 6 0.000041178 0.000051364 -0.000040036 5 6 -0.000038132 0.000028054 0.000038561 6 6 0.000012696 -0.000033563 -0.000018325 7 1 0.000000374 0.000002047 0.000006977 8 1 0.000002981 -0.000005055 -0.000001806 9 1 -0.000000637 -0.000006029 -0.000011509 10 6 0.000048404 -0.000018971 0.000044252 11 6 0.000026816 -0.000057624 0.000001363 12 1 -0.000005612 -0.000008589 -0.000009303 13 1 0.000003563 0.000001980 0.000008285 14 1 -0.000011639 0.000020251 -0.000018540 15 8 0.000001428 -0.000007615 0.000016576 16 16 -0.000066023 0.000057651 -0.000080773 17 8 -0.000027544 0.000002265 0.000028457 18 1 -0.000005894 -0.000000238 0.000013572 19 1 -0.000010413 -0.000039358 -0.000002837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080773 RMS 0.000027119 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 0.000347707 RMS 0.000068358 Search for a local minimum. Step number 20 out of a maximum of 96 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 12 13 14 15 16 17 18 19 20 DE= -5.59D-07 DEPred=-4.85D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.11D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 1 0 -1 1 0 0 -1 0 Eigenvalues --- 0.00415 0.00732 0.01302 0.01791 0.01826 Eigenvalues --- 0.01993 0.02099 0.02110 0.02133 0.02223 Eigenvalues --- 0.02410 0.05107 0.06108 0.06829 0.10320 Eigenvalues --- 0.10421 0.10754 0.13947 0.15789 0.15997 Eigenvalues --- 0.16003 0.16047 0.16272 0.18975 0.21998 Eigenvalues --- 0.22503 0.22970 0.24567 0.25733 0.28656 Eigenvalues --- 0.33188 0.34329 0.34577 0.34812 0.34900 Eigenvalues --- 0.35000 0.35062 0.35268 0.35324 0.36692 Eigenvalues --- 0.39319 0.40882 0.41285 0.42061 0.46199 Eigenvalues --- 0.47111 0.48419 0.72162 0.99155 1.09731 Eigenvalues --- 6.24327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.91738713D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92316 0.19833 -0.11466 -0.05893 0.05210 Iteration 1 RMS(Cart)= 0.00054802 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63711 0.00001 0.00005 0.00001 0.00005 2.63716 R2 2.64479 -0.00003 -0.00001 -0.00001 -0.00002 2.64477 R3 2.05839 0.00001 0.00000 0.00001 0.00001 2.05840 R4 2.65599 0.00001 -0.00001 0.00000 -0.00001 2.65598 R5 2.05671 0.00001 0.00000 0.00001 0.00001 2.05671 R6 2.66163 0.00007 0.00006 0.00004 0.00009 2.66172 R7 2.80356 0.00000 -0.00001 0.00001 0.00000 2.80355 R8 2.64735 -0.00001 -0.00004 -0.00003 -0.00007 2.64727 R9 2.83897 0.00007 -0.00004 -0.00002 -0.00006 2.83890 R10 2.63810 0.00003 0.00004 0.00003 0.00007 2.63817 R11 2.05890 -0.00001 -0.00001 -0.00002 -0.00003 2.05887 R12 2.05684 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10317 0.00001 -0.00002 0.00000 -0.00003 2.10315 R14 2.08976 0.00004 -0.00001 0.00006 0.00005 2.08981 R15 2.09514 0.00002 0.00000 0.00005 0.00004 2.09518 R16 2.70754 0.00008 -0.00007 0.00008 0.00002 2.70756 R17 2.09196 0.00001 0.00001 0.00004 0.00005 2.09201 R18 3.17326 -0.00002 0.00011 -0.00024 -0.00013 3.17314 R19 2.76834 0.00004 -0.00003 0.00002 -0.00001 2.76833 A1 2.09814 -0.00001 0.00002 -0.00001 0.00001 2.09815 A2 2.09230 0.00000 -0.00003 0.00000 -0.00002 2.09228 A3 2.09274 0.00001 0.00001 0.00000 0.00001 2.09276 A4 2.09963 0.00002 -0.00002 0.00001 -0.00001 2.09962 A5 2.08992 -0.00001 -0.00001 0.00000 -0.00002 2.08991 A6 2.09360 -0.00001 0.00003 0.00000 0.00003 2.09363 A7 2.08228 0.00000 -0.00002 -0.00002 -0.00004 2.08224 A8 2.09643 -0.00008 0.00017 -0.00004 0.00013 2.09656 A9 2.10405 0.00008 -0.00015 0.00006 -0.00009 2.10397 A10 2.09504 -0.00004 0.00006 0.00001 0.00006 2.09510 A11 2.08084 0.00020 -0.00014 -0.00002 -0.00015 2.08069 A12 2.10663 -0.00015 0.00008 0.00002 0.00010 2.10673 A13 2.09849 0.00003 -0.00004 -0.00001 -0.00005 2.09844 A14 2.09327 -0.00002 0.00006 -0.00001 0.00004 2.09332 A15 2.09142 -0.00002 -0.00001 0.00002 0.00001 2.09143 A16 2.09263 0.00000 0.00001 0.00001 0.00002 2.09265 A17 2.09524 0.00000 0.00001 -0.00001 0.00000 2.09524 A18 2.09530 0.00000 -0.00002 0.00000 -0.00002 2.09528 A19 1.91809 -0.00001 0.00017 -0.00002 0.00015 1.91824 A20 1.96165 0.00001 0.00011 0.00013 0.00024 1.96189 A21 1.82829 0.00000 -0.00015 0.00004 -0.00011 1.82818 A22 1.97778 -0.00009 0.00011 0.00004 0.00014 1.97792 A23 1.90091 0.00031 0.00016 0.00003 0.00019 1.90110 A24 1.96476 -0.00003 -0.00015 0.00011 -0.00004 1.96473 A25 1.79493 -0.00016 -0.00007 -0.00020 -0.00028 1.79465 A26 1.90219 0.00002 -0.00004 0.00006 0.00001 1.90221 A27 1.91534 -0.00005 0.00000 -0.00006 -0.00006 1.91528 A28 2.08383 0.00035 0.00009 0.00017 0.00026 2.08410 A29 1.91186 0.00001 -0.00012 0.00025 0.00013 1.91199 D1 -0.00423 0.00000 0.00011 -0.00012 -0.00001 -0.00424 D2 -3.13697 0.00001 -0.00003 -0.00011 -0.00014 -3.13711 D3 3.13584 0.00000 0.00012 -0.00008 0.00004 3.13588 D4 0.00309 0.00000 -0.00002 -0.00007 -0.00008 0.00301 D5 -0.01073 -0.00001 0.00002 -0.00014 -0.00012 -0.01085 D6 3.13694 -0.00001 -0.00001 -0.00015 -0.00016 3.13678 D7 3.13239 0.00000 0.00001 -0.00018 -0.00017 3.13222 D8 -0.00312 0.00000 -0.00002 -0.00019 -0.00021 -0.00334 D9 0.01655 0.00001 -0.00011 0.00041 0.00030 0.01685 D10 -3.09384 0.00003 -0.00004 0.00013 0.00010 -3.09374 D11 -3.13391 0.00001 0.00003 0.00039 0.00042 -3.13349 D12 0.03889 0.00002 0.00010 0.00012 0.00022 0.03911 D13 -0.01407 -0.00002 -0.00002 -0.00044 -0.00045 -0.01452 D14 3.08824 -0.00001 0.00007 -0.00029 -0.00022 3.08803 D15 3.09619 -0.00004 -0.00008 -0.00016 -0.00025 3.09594 D16 -0.08469 -0.00003 0.00000 -0.00001 -0.00001 -0.08470 D17 1.69075 -0.00001 0.00095 0.00010 0.00105 1.69180 D18 -0.33794 -0.00001 0.00097 -0.00002 0.00095 -0.33700 D19 -1.41925 0.00001 0.00102 -0.00018 0.00085 -1.41840 D20 2.83524 0.00001 0.00104 -0.00030 0.00074 2.83598 D21 -0.00073 0.00002 0.00015 0.00018 0.00033 -0.00040 D22 3.13893 0.00001 0.00001 0.00011 0.00012 3.13905 D23 -3.10245 0.00000 0.00006 0.00003 0.00010 -3.10236 D24 0.03721 -0.00001 -0.00007 -0.00005 -0.00011 0.03709 D25 -2.82578 -0.00006 -0.00041 0.00040 -0.00002 -2.82580 D26 -0.83960 -0.00011 -0.00034 0.00019 -0.00016 -0.83976 D27 1.28874 0.00001 -0.00032 0.00020 -0.00012 1.28862 D28 0.27626 -0.00004 -0.00033 0.00055 0.00022 0.27648 D29 2.26244 -0.00009 -0.00026 0.00034 0.00008 2.26252 D30 -1.89240 0.00003 -0.00024 0.00035 0.00012 -1.89228 D31 0.01319 -0.00001 -0.00015 0.00011 -0.00004 0.01314 D32 -3.13448 0.00000 -0.00012 0.00012 0.00000 -3.13448 D33 -3.12648 0.00001 -0.00002 0.00018 0.00017 -3.12631 D34 0.00904 0.00001 0.00001 0.00020 0.00021 0.00925 D35 1.10404 0.00010 -0.00045 0.00004 -0.00041 1.10364 D36 -3.07633 0.00006 -0.00029 -0.00001 -0.00030 -3.07662 D37 -1.05399 -0.00002 -0.00037 -0.00008 -0.00045 -1.05444 D38 1.43213 0.00000 0.00128 -0.00037 0.00092 1.43304 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.002472 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-8.822342D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885073 -1.098081 -0.253984 2 6 0 1.604078 -1.556093 0.057098 3 6 0 0.562879 -0.642613 0.295515 4 6 0 0.821414 0.738470 0.196990 5 6 0 2.109431 1.190079 -0.118470 6 6 0 3.141412 0.275353 -0.335897 7 1 0 -0.895284 -1.088849 1.791727 8 1 0 3.688196 -1.812018 -0.432229 9 1 0 1.414291 -2.625761 0.122907 10 6 0 -0.782292 -1.132019 0.685383 11 6 0 -0.308212 1.711060 0.383715 12 1 0 2.307001 2.258670 -0.196590 13 1 0 4.142575 0.629652 -0.574307 14 1 0 -0.088430 2.721322 -0.016697 15 8 0 -1.421674 1.288518 -0.412849 16 16 0 -2.160673 -0.182657 -0.082587 17 8 0 -3.109972 -0.017571 1.020874 18 1 0 -0.619229 1.802932 1.442193 19 1 0 -0.934379 -2.196774 0.428218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395527 0.000000 3 C 2.429401 1.405484 0.000000 4 C 2.799104 2.428405 1.408523 0.000000 5 C 2.419848 2.797797 2.433510 1.400876 0.000000 6 C 1.399550 2.423229 2.808946 2.425044 1.396060 7 H 4.298386 3.077997 2.136356 2.971420 4.227373 8 H 1.089259 2.156036 3.415367 3.888360 3.406396 9 H 2.153846 1.088366 2.165081 3.416876 3.886145 10 C 3.785912 2.503865 1.483576 2.511798 3.794783 11 C 4.300582 3.799713 2.511245 1.502283 2.523611 12 H 3.406646 3.887271 3.420756 2.161685 1.089505 13 H 2.160782 3.408830 3.897367 3.411282 2.157670 14 H 4.846222 4.600686 3.440602 2.192073 2.680608 15 O 4.926374 4.179454 2.858233 2.388703 3.544722 16 S 5.130978 4.009886 2.787876 3.133605 4.485475 17 O 6.223611 5.051552 3.795610 4.087320 5.477107 18 H 4.855206 4.259651 2.948379 2.181528 3.202630 19 H 4.032461 2.644233 2.162131 3.428110 4.586331 6 7 8 9 10 6 C 0.000000 7 H 4.762641 0.000000 8 H 2.159947 5.145605 0.000000 9 H 3.407332 3.237468 2.478104 0.000000 10 C 4.291755 1.112937 4.657974 2.715257 0.000000 11 C 3.805129 3.188517 5.389724 4.673655 2.898077 12 H 2.156199 5.041222 4.305081 4.975608 4.671014 13 H 1.088436 5.825065 2.487649 4.304341 5.380020 14 H 4.064054 4.294044 5.914960 5.555985 3.977763 15 O 4.674845 3.284679 5.976995 4.863262 2.733847 16 S 5.327856 2.436277 6.081640 4.334900 1.841467 17 O 6.403627 2.578118 7.179599 5.298864 2.602430 18 H 4.431424 2.925881 5.927498 5.048667 3.035340 19 H 4.827770 1.757323 4.717692 2.406969 1.105879 11 12 13 14 15 11 C 0.000000 12 H 2.734223 0.000000 13 H 4.679397 2.483082 0.000000 14 H 1.108722 2.446324 4.752622 0.000000 15 O 1.432777 3.858883 5.605447 1.996848 0.000000 16 S 2.689835 5.092464 6.374368 3.568141 1.679152 17 O 3.353207 6.000591 7.454055 4.208065 2.571339 18 H 1.107045 3.384691 5.302606 1.803760 2.085599 19 H 3.957933 5.545080 5.896542 5.010115 3.618303 16 17 18 19 16 S 0.000000 17 O 1.464940 0.000000 18 H 2.939994 3.113767 0.000000 19 H 2.412755 3.135821 4.138250 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 2.998068 -0.931107 -0.162285 2 6 0 1.725057 -1.489819 -0.040711 3 6 0 0.605336 -0.665258 0.163516 4 6 0 0.779314 0.731188 0.223578 5 6 0 2.060187 1.284375 0.097864 6 6 0 3.168620 0.455956 -0.086746 7 1 0 -0.969906 -1.340708 1.438819 8 1 0 3.861786 -1.576961 -0.315087 9 1 0 1.601792 -2.569745 -0.096447 10 6 0 -0.737583 -1.266665 0.352921 11 6 0 -0.426630 1.614616 0.372258 12 1 0 2.192552 2.364901 0.142191 13 1 0 4.163289 0.888510 -0.177437 14 1 0 -0.234127 2.670656 0.094791 15 8 0 -1.418364 1.211290 -0.579920 16 16 0 -2.087512 -0.325052 -0.472946 17 8 0 -3.157418 -0.325132 0.527728 18 1 0 -0.853611 1.582504 1.393142 19 1 0 -0.789530 -2.307310 -0.017660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254140 0.6885791 0.5673145 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1007736864 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000003 0.000021 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) = -0.789677925749E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015619 0.000018854 -0.000004178 2 6 -0.000025305 0.000004501 0.000006944 3 6 0.000014042 -0.000001856 -0.000003044 4 6 0.000012442 0.000018437 -0.000012754 5 6 -0.000020513 0.000004299 0.000010935 6 6 0.000005064 -0.000024534 -0.000007389 7 1 0.000008094 0.000006404 0.000001833 8 1 0.000000837 -0.000001905 0.000001422 9 1 0.000000080 -0.000001869 -0.000003405 10 6 -0.000018364 0.000004666 0.000010786 11 6 -0.000004861 -0.000023821 0.000013403 12 1 -0.000002694 -0.000003040 -0.000005584 13 1 0.000001050 0.000002156 0.000006138 14 1 0.000007643 0.000013942 -0.000007967 15 8 0.000007516 -0.000007591 0.000000730 16 16 0.000014542 0.000001045 -0.000017771 17 8 -0.000017126 0.000000172 0.000016607 18 1 -0.000001527 -0.000000801 0.000002283 19 1 0.000003464 -0.000009060 -0.000008991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025305 RMS 0.000010772 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 0.000023627 RMS 0.000006833 Search for a local minimum. Step number 21 out of a maximum of 96 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 12 13 14 15 16 17 18 19 20 21 DE= -8.13D-08 DEPred=-8.82D-08 R= 9.22D-01 Trust test= 9.22D-01 RLast= 2.47D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 0 -1 1 0 0 -1 ITU= 0 Eigenvalues --- 0.00376 0.00731 0.01335 0.01649 0.01865 Eigenvalues --- 0.01992 0.02096 0.02115 0.02136 0.02222 Eigenvalues --- 0.02450 0.05071 0.06185 0.06798 0.10376 Eigenvalues --- 0.10614 0.10754 0.14236 0.15943 0.15999 Eigenvalues --- 0.16003 0.16102 0.16455 0.19149 0.21970 Eigenvalues --- 0.22359 0.22766 0.24780 0.26585 0.28538 Eigenvalues --- 0.33293 0.34137 0.34546 0.34704 0.34814 Eigenvalues --- 0.34954 0.35021 0.35065 0.35471 0.36926 Eigenvalues --- 0.39282 0.40778 0.41283 0.42200 0.46423 Eigenvalues --- 0.47182 0.48465 0.71943 0.98746 1.09638 Eigenvalues --- 7.05800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01310 0.02534 -0.06402 0.00653 0.01904 Iteration 1 RMS(Cart)= 0.00024030 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 0.00001 0.00001 0.00004 0.00005 2.63721 R2 2.64477 -0.00001 -0.00002 -0.00002 -0.00004 2.64473 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65598 -0.00001 -0.00003 -0.00001 -0.00004 2.65594 R5 2.05671 0.00000 0.00000 0.00001 0.00000 2.05672 R6 2.66172 -0.00001 0.00001 0.00000 0.00002 2.66174 R7 2.80355 0.00001 0.00002 0.00001 0.00003 2.80358 R8 2.64727 -0.00002 -0.00002 -0.00004 -0.00006 2.64721 R9 2.83890 -0.00001 0.00000 -0.00004 -0.00004 2.83887 R10 2.63817 0.00001 0.00002 0.00003 0.00004 2.63822 R11 2.05887 0.00000 -0.00001 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10315 0.00000 -0.00001 0.00000 -0.00001 2.10314 R14 2.08981 0.00001 0.00002 0.00002 0.00004 2.08985 R15 2.09518 0.00002 0.00002 0.00004 0.00006 2.09524 R16 2.70756 0.00000 -0.00001 0.00000 -0.00002 2.70754 R17 2.09201 0.00000 0.00001 0.00000 0.00001 2.09203 R18 3.17314 0.00000 0.00011 -0.00005 0.00006 3.17320 R19 2.76833 0.00002 0.00000 0.00002 0.00002 2.76835 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09228 0.00000 -0.00001 0.00000 -0.00001 2.09226 A3 2.09276 0.00000 0.00001 0.00001 0.00001 2.09277 A4 2.09962 0.00000 -0.00001 0.00000 -0.00001 2.09961 A5 2.08991 0.00000 0.00000 -0.00001 -0.00001 2.08990 A6 2.09363 0.00000 0.00001 0.00001 0.00002 2.09365 A7 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A8 2.09656 0.00000 0.00003 0.00001 0.00004 2.09660 A9 2.10397 0.00000 -0.00003 -0.00001 -0.00004 2.10392 A10 2.09510 0.00000 0.00001 0.00001 0.00002 2.09512 A11 2.08069 -0.00002 -0.00006 -0.00005 -0.00010 2.08058 A12 2.10673 0.00001 0.00005 0.00004 0.00009 2.10682 A13 2.09844 0.00000 -0.00002 0.00000 -0.00002 2.09842 A14 2.09332 0.00000 0.00001 0.00000 0.00001 2.09332 A15 2.09143 0.00000 0.00001 0.00000 0.00001 2.09143 A16 2.09265 0.00000 0.00000 0.00000 0.00001 2.09265 A17 2.09524 0.00000 0.00000 0.00001 0.00002 2.09525 A18 2.09528 0.00000 -0.00001 -0.00001 -0.00002 2.09526 A19 1.91824 -0.00002 -0.00002 -0.00003 -0.00005 1.91818 A20 1.96189 -0.00001 -0.00001 -0.00002 -0.00004 1.96185 A21 1.82818 0.00001 0.00002 0.00004 0.00005 1.82823 A22 1.97792 0.00000 0.00003 -0.00004 -0.00001 1.97791 A23 1.90110 -0.00001 0.00001 -0.00004 -0.00002 1.90108 A24 1.96473 0.00000 0.00002 -0.00001 0.00001 1.96474 A25 1.79465 0.00000 -0.00005 0.00004 -0.00001 1.79464 A26 1.90221 0.00000 0.00000 0.00002 0.00002 1.90222 A27 1.91528 0.00001 -0.00001 0.00003 0.00002 1.91530 A28 2.08410 0.00001 -0.00002 0.00005 0.00003 2.08413 A29 1.91199 0.00001 -0.00004 0.00005 0.00001 1.91200 D1 -0.00424 0.00000 -0.00006 -0.00002 -0.00008 -0.00432 D2 -3.13711 0.00000 -0.00002 -0.00007 -0.00009 -3.13720 D3 3.13588 0.00000 -0.00007 -0.00002 -0.00008 3.13579 D4 0.00301 0.00000 -0.00003 -0.00006 -0.00010 0.00291 D5 -0.01085 0.00000 -0.00001 0.00001 0.00000 -0.01085 D6 3.13678 0.00000 -0.00002 -0.00008 -0.00010 3.13668 D7 3.13222 0.00000 0.00000 0.00000 0.00001 3.13223 D8 -0.00334 0.00000 -0.00001 -0.00008 -0.00009 -0.00343 D9 0.01685 0.00000 0.00008 0.00002 0.00010 0.01694 D10 -3.09374 0.00000 0.00003 0.00009 0.00012 -3.09362 D11 -3.13349 0.00000 0.00005 0.00006 0.00011 -3.13337 D12 0.03911 0.00000 0.00000 0.00014 0.00014 0.03925 D13 -0.01452 0.00000 -0.00004 0.00000 -0.00004 -0.01456 D14 3.08803 0.00000 0.00007 -0.00001 0.00007 3.08809 D15 3.09594 0.00000 0.00001 -0.00007 -0.00007 3.09587 D16 -0.08470 0.00000 0.00012 -0.00008 0.00004 -0.08466 D17 1.69180 0.00000 0.00020 0.00013 0.00033 1.69213 D18 -0.33700 0.00000 0.00020 0.00012 0.00032 -0.33668 D19 -1.41840 0.00000 0.00015 0.00020 0.00035 -1.41805 D20 2.83598 0.00000 0.00015 0.00019 0.00035 2.83633 D21 -0.00040 0.00000 -0.00002 -0.00001 -0.00003 -0.00044 D22 3.13905 0.00000 -0.00001 -0.00010 -0.00011 3.13894 D23 -3.10236 0.00000 -0.00013 0.00000 -0.00014 -3.10249 D24 0.03709 0.00000 -0.00012 -0.00009 -0.00021 0.03688 D25 -2.82580 0.00000 -0.00016 -0.00002 -0.00019 -2.82598 D26 -0.83976 0.00000 -0.00020 -0.00002 -0.00022 -0.83998 D27 1.28862 0.00000 -0.00019 -0.00001 -0.00021 1.28842 D28 0.27648 0.00000 -0.00005 -0.00003 -0.00008 0.27640 D29 2.26252 0.00000 -0.00009 -0.00002 -0.00011 2.26241 D30 -1.89228 0.00000 -0.00008 -0.00002 -0.00010 -1.89239 D31 0.01314 0.00000 0.00005 0.00001 0.00006 0.01320 D32 -3.13448 0.00000 0.00006 0.00009 0.00016 -3.13433 D33 -3.12631 0.00000 0.00004 0.00009 0.00013 -3.12618 D34 0.00925 0.00000 0.00005 0.00018 0.00023 0.00948 D35 1.10364 0.00000 -0.00001 0.00002 0.00001 1.10365 D36 -3.07662 0.00000 0.00000 -0.00002 -0.00002 -3.07664 D37 -1.05444 0.00000 -0.00004 0.00004 0.00000 -1.05443 D38 1.43304 0.00000 0.00023 0.00012 0.00035 1.43339 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001007 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.025774D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1087 -DE/DX = 0.0 ! ! R16 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R17 R(11,18) 1.107 -DE/DX = 0.0 ! ! R18 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2152 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8786 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9061 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2992 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7428 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9561 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3035 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1241 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5483 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2146 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7066 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2319 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9381 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8299 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8998 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0483 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.051 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9068 -DE/DX = 0.0 ! ! A20 A(3,10,19) 112.4081 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.7469 -DE/DX = 0.0 ! ! A22 A(4,11,14) 113.3265 -DE/DX = 0.0 ! ! A23 A(4,11,15) 108.9249 -DE/DX = 0.0 ! ! A24 A(4,11,18) 112.5706 -DE/DX = 0.0 ! ! A25 A(14,11,15) 102.8259 -DE/DX = 0.0 ! ! A26 A(14,11,18) 108.9884 -DE/DX = 0.0 ! ! A27 A(15,11,18) 109.7375 -DE/DX = 0.0 ! ! A28 A(11,15,16) 119.4099 -DE/DX = 0.0 ! ! A29 A(15,16,17) 109.5489 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2431 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7433 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6725 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1723 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6214 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7243 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4631 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1912 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9653 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2585 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5355 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2407 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8319 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9308 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3841 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8531 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.933 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -19.3086 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -81.2685 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 162.49 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.023 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.8542 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -177.7519 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 2.1253 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -161.9062 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -48.1145 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 73.8326 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 15.8413 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 129.633 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -108.4199 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.7531 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.5926 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.1243 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.53 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 63.2338 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -176.2775 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) -60.4147 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) 82.1073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885073 -1.098081 -0.253984 2 6 0 1.604078 -1.556093 0.057098 3 6 0 0.562879 -0.642613 0.295515 4 6 0 0.821414 0.738470 0.196990 5 6 0 2.109431 1.190079 -0.118470 6 6 0 3.141412 0.275353 -0.335897 7 1 0 -0.895284 -1.088849 1.791727 8 1 0 3.688196 -1.812018 -0.432229 9 1 0 1.414291 -2.625761 0.122907 10 6 0 -0.782292 -1.132019 0.685383 11 6 0 -0.308212 1.711060 0.383715 12 1 0 2.307001 2.258670 -0.196590 13 1 0 4.142575 0.629652 -0.574307 14 1 0 -0.088430 2.721322 -0.016697 15 8 0 -1.421674 1.288518 -0.412849 16 16 0 -2.160673 -0.182657 -0.082587 17 8 0 -3.109972 -0.017571 1.020874 18 1 0 -0.619229 1.802932 1.442193 19 1 0 -0.934379 -2.196774 0.428218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395527 0.000000 3 C 2.429401 1.405484 0.000000 4 C 2.799104 2.428405 1.408523 0.000000 5 C 2.419848 2.797797 2.433510 1.400876 0.000000 6 C 1.399550 2.423229 2.808946 2.425044 1.396060 7 H 4.298386 3.077997 2.136356 2.971420 4.227373 8 H 1.089259 2.156036 3.415367 3.888360 3.406396 9 H 2.153846 1.088366 2.165081 3.416876 3.886145 10 C 3.785912 2.503865 1.483576 2.511798 3.794783 11 C 4.300582 3.799713 2.511245 1.502283 2.523611 12 H 3.406646 3.887271 3.420756 2.161685 1.089505 13 H 2.160782 3.408830 3.897367 3.411282 2.157670 14 H 4.846222 4.600686 3.440602 2.192073 2.680608 15 O 4.926374 4.179454 2.858233 2.388703 3.544722 16 S 5.130978 4.009886 2.787876 3.133605 4.485475 17 O 6.223611 5.051552 3.795610 4.087320 5.477107 18 H 4.855206 4.259651 2.948379 2.181528 3.202630 19 H 4.032461 2.644233 2.162131 3.428110 4.586331 6 7 8 9 10 6 C 0.000000 7 H 4.762641 0.000000 8 H 2.159947 5.145605 0.000000 9 H 3.407332 3.237468 2.478104 0.000000 10 C 4.291755 1.112937 4.657974 2.715257 0.000000 11 C 3.805129 3.188517 5.389724 4.673655 2.898077 12 H 2.156199 5.041222 4.305081 4.975608 4.671014 13 H 1.088436 5.825065 2.487649 4.304341 5.380020 14 H 4.064054 4.294044 5.914960 5.555985 3.977763 15 O 4.674845 3.284679 5.976995 4.863262 2.733847 16 S 5.327856 2.436277 6.081640 4.334900 1.841467 17 O 6.403627 2.578118 7.179599 5.298864 2.602430 18 H 4.431424 2.925881 5.927498 5.048667 3.035340 19 H 4.827770 1.757323 4.717692 2.406969 1.105879 11 12 13 14 15 11 C 0.000000 12 H 2.734223 0.000000 13 H 4.679397 2.483082 0.000000 14 H 1.108722 2.446324 4.752622 0.000000 15 O 1.432777 3.858883 5.605447 1.996848 0.000000 16 S 2.689835 5.092464 6.374368 3.568141 1.679152 17 O 3.353207 6.000591 7.454055 4.208065 2.571339 18 H 1.107045 3.384691 5.302606 1.803760 2.085599 19 H 3.957933 5.545080 5.896542 5.010115 3.618303 16 17 18 19 16 S 0.000000 17 O 1.464940 0.000000 18 H 2.939994 3.113767 0.000000 19 H 2.412755 3.135821 4.138250 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 2.998068 -0.931107 -0.162285 2 6 0 1.725057 -1.489819 -0.040711 3 6 0 0.605336 -0.665258 0.163516 4 6 0 0.779314 0.731188 0.223578 5 6 0 2.060187 1.284375 0.097864 6 6 0 3.168620 0.455956 -0.086746 7 1 0 -0.969906 -1.340708 1.438819 8 1 0 3.861786 -1.576961 -0.315087 9 1 0 1.601792 -2.569745 -0.096447 10 6 0 -0.737583 -1.266665 0.352921 11 6 0 -0.426630 1.614616 0.372258 12 1 0 2.192552 2.364901 0.142191 13 1 0 4.163289 0.888510 -0.177437 14 1 0 -0.234127 2.670656 0.094791 15 8 0 -1.418364 1.211290 -0.579920 16 16 0 -2.087512 -0.325052 -0.472946 17 8 0 -3.157418 -0.325132 0.527728 18 1 0 -0.853611 1.582504 1.393142 19 1 0 -0.789530 -2.307310 -0.017660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254140 0.6885791 0.5673145 ********************************************************************** 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 -- -1.16077 -1.11125 -1.07100 -1.00381 -0.98287 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80694 -0.78787 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62092 -0.60931 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19572 0.19954 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904272 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125088 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166736 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 0.790840 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854126 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611943 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020732 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 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 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845421 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558786 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779655 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703596 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861595 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 0.811367 Mulliken charges: 1 1 C -0.111163 2 C -0.207563 3 C 0.095728 4 C -0.100467 5 C -0.125088 6 C -0.166736 7 H 0.209160 8 H 0.145874 9 H 0.153588 10 C -0.611943 11 C -0.020732 12 H 0.148904 13 H 0.150859 14 H 0.154579 15 O -0.558786 16 S 1.220345 17 O -0.703596 18 H 0.138405 19 H 0.188633 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034711 2 C -0.053975 3 C 0.095728 4 C -0.100467 5 C 0.023816 6 C -0.015877 10 C -0.214150 11 C 0.272252 15 O -0.558786 16 S 1.220345 17 O -0.703596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9701 Y= -0.9228 Z= -0.8336 Tot= 4.1604 N-N= 3.411007736864D+02 E-N=-6.104191061046D+02 KE=-3.436853194188D+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,2.8850730107,-1.0980808679,-0.2539835621|C,1.6040 777537,-1.5560929976,0.0570982086|C,0.5628785097,-0.6426128526,0.29551 49082|C,0.8214142298,0.7384696897,0.1969897456|C,2.1094311008,1.190079 4206,-0.1184695276|C,3.1414124071,0.2753532184,-0.3358965844|H,-0.8952 841849,-1.0888488989,1.7917274717|H,3.6881964597,-1.8120177944,-0.4322 29327|H,1.4142910544,-2.6257612772,0.1229068939|C,-0.7822918878,-1.132 0185967,0.6853827126|C,-0.3082124713,1.7110595988,0.3837149048|H,2.307 0011178,2.2586697467,-0.1965903028|H,4.1425747882,0.6296521988,-0.5743 066406|H,-0.0884303617,2.7213224092,-0.0166971399|O,-1.4216737224,1.28 85184258,-0.4128490619|S,-2.1606733317,-0.1826567549,-0.082586515|O,-3 .1099723203,-0.0175711057,1.0208744678|H,-0.6192287388,1.8029319044,1. 4421933282|H,-0.9343794131,-2.1967744665,0.4282180199||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.890e-009|RMSF=1.077e-005|Dipo le=1.492259,-0.4963335,-0.4538348|PG=C01 [X(C8H8O2S1)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 3 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 15:55:47 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO IRC Product 21.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8850730107,-1.0980808679,-0.2539835621 C,0,1.6040777537,-1.5560929976,0.0570982086 C,0,0.5628785097,-0.6426128526,0.2955149082 C,0,0.8214142298,0.7384696897,0.1969897456 C,0,2.1094311008,1.1900794206,-0.1184695276 C,0,3.1414124071,0.2753532184,-0.3358965844 H,0,-0.8952841849,-1.0888488989,1.7917274717 H,0,3.6881964597,-1.8120177944,-0.432229327 H,0,1.4142910544,-2.6257612772,0.1229068939 C,0,-0.7822918878,-1.1320185967,0.6853827126 C,0,-0.3082124713,1.7110595988,0.3837149048 H,0,2.3070011178,2.2586697467,-0.1965903028 H,0,4.1425747882,0.6296521988,-0.5743066406 H,0,-0.0884303617,2.7213224092,-0.0166971399 O,0,-1.4216737224,1.2885184258,-0.4128490619 S,0,-2.1606733317,-0.1826567549,-0.082586515 O,0,-3.1099723203,-0.0175711057,1.0208744678 H,0,-0.6192287388,1.8029319044,1.4421933282 H,0,-0.9343794131,-2.1967744665,0.4282180199 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3996 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4055 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4009 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.1059 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.1087 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.4328 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.107 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2152 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8786 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9061 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2992 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7428 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9561 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3035 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1241 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5483 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2146 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7066 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2319 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9381 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8299 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8998 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0483 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.051 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.9068 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 112.4081 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 104.7469 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 113.3265 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 108.9249 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 112.5706 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 102.8259 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 108.9884 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 109.7375 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 119.4099 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 109.5489 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2431 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7433 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6725 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1723 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6214 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7243 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4631 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1912 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9653 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2585 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5355 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2407 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8319 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9308 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3841 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8531 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.933 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -19.3086 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -81.2685 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 162.49 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.023 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.8542 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -177.7519 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 2.1253 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -161.9062 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -48.1145 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 73.8326 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 15.8413 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 129.633 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -108.4199 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.7531 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.5926 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.1243 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.53 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 63.2338 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -176.2775 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) -60.4147 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) 82.1073 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 2.885073 -1.098081 -0.253984 2 6 0 1.604078 -1.556093 0.057098 3 6 0 0.562879 -0.642613 0.295515 4 6 0 0.821414 0.738470 0.196990 5 6 0 2.109431 1.190079 -0.118470 6 6 0 3.141412 0.275353 -0.335897 7 1 0 -0.895284 -1.088849 1.791727 8 1 0 3.688196 -1.812018 -0.432229 9 1 0 1.414291 -2.625761 0.122907 10 6 0 -0.782292 -1.132019 0.685383 11 6 0 -0.308212 1.711060 0.383715 12 1 0 2.307001 2.258670 -0.196590 13 1 0 4.142575 0.629652 -0.574307 14 1 0 -0.088430 2.721322 -0.016697 15 8 0 -1.421674 1.288518 -0.412849 16 16 0 -2.160673 -0.182657 -0.082587 17 8 0 -3.109972 -0.017571 1.020874 18 1 0 -0.619229 1.802932 1.442193 19 1 0 -0.934379 -2.196774 0.428218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395527 0.000000 3 C 2.429401 1.405484 0.000000 4 C 2.799104 2.428405 1.408523 0.000000 5 C 2.419848 2.797797 2.433510 1.400876 0.000000 6 C 1.399550 2.423229 2.808946 2.425044 1.396060 7 H 4.298386 3.077997 2.136356 2.971420 4.227373 8 H 1.089259 2.156036 3.415367 3.888360 3.406396 9 H 2.153846 1.088366 2.165081 3.416876 3.886145 10 C 3.785912 2.503865 1.483576 2.511798 3.794783 11 C 4.300582 3.799713 2.511245 1.502283 2.523611 12 H 3.406646 3.887271 3.420756 2.161685 1.089505 13 H 2.160782 3.408830 3.897367 3.411282 2.157670 14 H 4.846222 4.600686 3.440602 2.192073 2.680608 15 O 4.926374 4.179454 2.858233 2.388703 3.544722 16 S 5.130978 4.009886 2.787876 3.133605 4.485475 17 O 6.223611 5.051552 3.795610 4.087320 5.477107 18 H 4.855206 4.259651 2.948379 2.181528 3.202630 19 H 4.032461 2.644233 2.162131 3.428110 4.586331 6 7 8 9 10 6 C 0.000000 7 H 4.762641 0.000000 8 H 2.159947 5.145605 0.000000 9 H 3.407332 3.237468 2.478104 0.000000 10 C 4.291755 1.112937 4.657974 2.715257 0.000000 11 C 3.805129 3.188517 5.389724 4.673655 2.898077 12 H 2.156199 5.041222 4.305081 4.975608 4.671014 13 H 1.088436 5.825065 2.487649 4.304341 5.380020 14 H 4.064054 4.294044 5.914960 5.555985 3.977763 15 O 4.674845 3.284679 5.976995 4.863262 2.733847 16 S 5.327856 2.436277 6.081640 4.334900 1.841467 17 O 6.403627 2.578118 7.179599 5.298864 2.602430 18 H 4.431424 2.925881 5.927498 5.048667 3.035340 19 H 4.827770 1.757323 4.717692 2.406969 1.105879 11 12 13 14 15 11 C 0.000000 12 H 2.734223 0.000000 13 H 4.679397 2.483082 0.000000 14 H 1.108722 2.446324 4.752622 0.000000 15 O 1.432777 3.858883 5.605447 1.996848 0.000000 16 S 2.689835 5.092464 6.374368 3.568141 1.679152 17 O 3.353207 6.000591 7.454055 4.208065 2.571339 18 H 1.107045 3.384691 5.302606 1.803760 2.085599 19 H 3.957933 5.545080 5.896542 5.010115 3.618303 16 17 18 19 16 S 0.000000 17 O 1.464940 0.000000 18 H 2.939994 3.113767 0.000000 19 H 2.412755 3.135821 4.138250 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 2.998068 -0.931107 -0.162285 2 6 0 1.725057 -1.489819 -0.040711 3 6 0 0.605336 -0.665258 0.163516 4 6 0 0.779314 0.731188 0.223578 5 6 0 2.060187 1.284375 0.097864 6 6 0 3.168620 0.455956 -0.086746 7 1 0 -0.969906 -1.340708 1.438819 8 1 0 3.861786 -1.576961 -0.315087 9 1 0 1.601792 -2.569745 -0.096447 10 6 0 -0.737583 -1.266665 0.352921 11 6 0 -0.426630 1.614616 0.372258 12 1 0 2.192552 2.364901 0.142191 13 1 0 4.163289 0.888510 -0.177437 14 1 0 -0.234127 2.670656 0.094791 15 8 0 -1.418364 1.211290 -0.579920 16 16 0 -2.087512 -0.325052 -0.472946 17 8 0 -3.157418 -0.325132 0.527728 18 1 0 -0.853611 1.582504 1.393142 19 1 0 -0.789530 -2.307310 -0.017660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254140 0.6885791 0.5673145 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1007736864 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\Exo Diels Alder\Xylylene-SO2 Diels Alder EXO 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) = -0.789677925716E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16077 -1.11125 -1.07100 -1.00381 -0.98287 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80694 -0.78787 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62092 -0.60931 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19572 0.19954 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904272 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125088 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166736 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 0.790840 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854126 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611943 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020732 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 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 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845421 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558786 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779655 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703596 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861595 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 0.811367 Mulliken charges: 1 1 C -0.111163 2 C -0.207563 3 C 0.095728 4 C -0.100467 5 C -0.125088 6 C -0.166736 7 H 0.209160 8 H 0.145874 9 H 0.153588 10 C -0.611943 11 C -0.020732 12 H 0.148904 13 H 0.150859 14 H 0.154579 15 O -0.558786 16 S 1.220345 17 O -0.703596 18 H 0.138405 19 H 0.188633 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034711 2 C -0.053975 3 C 0.095728 4 C -0.100467 5 C 0.023816 6 C -0.015877 10 C -0.214150 11 C 0.272252 15 O -0.558786 16 S 1.220345 17 O -0.703596 APT charges: 1 1 C -0.104373 2 C -0.271599 3 C 0.210388 4 C -0.146060 5 C -0.105624 6 C -0.263765 7 H 0.207819 8 H 0.181974 9 H 0.180913 10 C -0.821043 11 C 0.101572 12 H 0.173430 13 H 0.194149 14 H 0.129594 15 O -0.760356 16 S 1.587617 17 O -0.817121 18 H 0.108391 19 H 0.214070 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077601 2 C -0.090686 3 C 0.210388 4 C -0.146060 5 C 0.067806 6 C -0.069616 10 C -0.399153 11 C 0.339557 15 O -0.760356 16 S 1.587617 17 O -0.817121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9701 Y= -0.9228 Z= -0.8336 Tot= 4.1604 N-N= 3.411007736864D+02 E-N=-6.104191061085D+02 KE=-3.436853194289D+01 Exact polarizability: 142.007 3.481 102.856 -8.205 -0.303 38.575 Approx polarizability: 106.379 5.822 95.496 -10.285 -0.279 30.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1608 -1.0375 -0.1118 0.3010 0.8976 1.2057 Low frequencies --- 45.9817 115.6687 147.1021 Diagonal vibrational polarizability: 36.9492927 35.4695460 54.4422471 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 -- 45.9816 115.6687 147.1021 Red. masses -- 5.4240 4.9253 3.6099 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5141 3.4784 5.3344 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.11 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 16 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 17 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 18 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 19 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6488 270.7846 296.5218 Red. masses -- 3.8948 4.8840 5.1661 Frc consts -- 0.1285 0.2110 0.2676 IR Inten -- 13.4435 3.2034 19.9558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 0.09 0.06 -0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 0.12 0.03 0.10 -0.02 0.04 -0.01 3 6 -0.04 0.05 0.15 0.05 -0.03 0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 0.08 -0.03 0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 0.08 0.00 0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 0.09 0.06 -0.09 0.08 -0.02 -0.03 7 1 -0.14 -0.24 -0.12 0.04 -0.37 -0.13 -0.03 0.29 0.00 8 1 -0.13 -0.05 -0.31 0.08 0.07 -0.20 -0.01 -0.07 0.13 9 1 -0.10 0.00 0.24 0.17 0.02 0.20 -0.07 0.05 -0.03 10 6 -0.02 -0.02 -0.08 0.01 -0.06 -0.10 -0.03 0.17 -0.01 11 6 0.02 0.13 -0.09 0.09 0.00 -0.07 -0.03 -0.12 0.13 12 1 0.07 -0.03 0.23 0.05 0.00 0.21 0.15 0.04 -0.10 13 1 -0.05 -0.06 -0.29 0.06 0.09 -0.22 0.10 -0.07 -0.06 14 1 0.11 0.06 -0.31 0.12 -0.06 -0.29 -0.19 -0.02 0.46 15 8 0.04 0.02 -0.07 0.03 -0.10 0.04 0.21 -0.13 -0.16 16 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 -0.15 0.06 -0.01 17 8 0.11 -0.21 0.07 -0.29 0.10 -0.12 -0.07 -0.19 0.08 18 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 -0.17 -0.49 0.05 19 1 0.05 0.04 -0.27 0.07 0.04 -0.41 -0.04 0.14 0.10 7 8 9 A A A Frequencies -- 341.1017 351.3996 431.1150 Red. masses -- 3.8801 4.5255 3.4628 Frc consts -- 0.2660 0.3292 0.3792 IR Inten -- 7.6091 13.0959 39.3729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.07 0.01 -0.07 -0.08 0.01 0.06 0.07 2 6 -0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 -0.06 0.18 0.01 0.04 0.11 -0.04 -0.04 -0.05 0.07 4 6 0.03 0.16 0.05 0.06 0.11 -0.06 0.05 -0.07 0.14 5 6 0.07 0.05 -0.10 0.14 0.00 0.15 0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 0.07 -0.07 -0.07 0.04 0.07 -0.03 7 1 0.06 -0.42 -0.12 0.03 0.30 -0.03 -0.23 0.31 0.00 8 1 -0.15 -0.15 0.19 -0.04 -0.11 -0.19 0.02 0.05 0.17 9 1 -0.29 0.10 -0.20 -0.05 0.01 0.42 0.03 0.04 -0.30 10 6 0.03 -0.08 -0.09 0.03 0.12 -0.05 -0.10 0.02 0.00 11 6 -0.01 0.11 0.07 -0.08 -0.06 0.02 0.13 0.03 -0.01 12 1 0.16 0.05 -0.26 0.26 -0.03 0.40 -0.08 0.03 -0.21 13 1 0.04 -0.17 0.02 0.08 -0.12 -0.16 0.02 0.07 -0.12 14 1 -0.13 0.10 -0.01 -0.23 -0.01 0.12 0.20 -0.08 -0.41 15 8 0.08 -0.11 0.07 -0.19 0.00 0.09 0.03 -0.10 0.15 16 16 0.05 -0.11 0.03 -0.06 -0.11 -0.11 -0.09 -0.03 -0.13 17 8 -0.02 0.07 -0.05 0.08 0.11 0.05 0.08 0.03 0.06 18 1 -0.01 0.12 0.07 0.01 -0.23 0.06 0.18 0.41 0.01 19 1 0.23 0.00 -0.37 0.11 0.05 0.15 -0.09 -0.06 0.27 10 11 12 A A A Frequencies -- 445.6514 468.6189 558.3179 Red. masses -- 3.0388 3.5953 4.0361 Frc consts -- 0.3556 0.4652 0.7413 IR Inten -- 9.9709 0.2472 5.8626 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 16 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 17 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 18 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 19 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4760 643.4600 692.1814 Red. masses -- 5.4949 7.7057 4.5211 Frc consts -- 1.0834 1.8798 1.2762 IR Inten -- 5.6416 72.1982 23.6783 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 -0.05 0.03 -0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 -0.06 0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 -0.02 -0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 0.05 -0.04 0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 0.03 -0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 0.03 0.05 0.14 0.04 0.05 7 1 -0.04 0.10 0.06 0.12 0.20 -0.01 0.14 0.22 -0.03 8 1 0.11 -0.15 -0.10 -0.04 0.07 -0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 0.05 -0.07 0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 -0.02 0.01 -0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 0.13 0.11 0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 -0.06 0.05 -0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 0.01 -0.01 0.08 0.16 -0.02 0.03 14 1 -0.09 0.17 0.03 0.46 0.12 0.31 0.07 -0.20 -0.21 15 8 0.09 -0.02 0.01 0.13 0.44 -0.12 -0.12 -0.06 -0.03 16 16 -0.02 0.00 -0.02 -0.09 -0.25 0.01 0.10 0.03 0.07 17 8 0.01 -0.01 0.01 -0.07 -0.02 0.05 0.01 0.00 -0.03 18 1 -0.15 0.26 0.07 0.00 0.09 0.00 -0.21 0.08 -0.10 19 1 -0.11 -0.16 0.24 0.03 -0.09 0.17 -0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8241 798.3929 830.9955 Red. masses -- 4.8014 1.2224 5.2332 Frc consts -- 1.5610 0.4591 2.1292 IR Inten -- 26.7561 49.9487 8.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 15 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 16 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 19 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 19 20 21 A A A Frequencies -- 862.7535 881.2845 902.3455 Red. masses -- 1.7938 2.9510 1.4700 Frc consts -- 0.7867 1.3503 0.7052 IR Inten -- 82.8914 5.0147 11.7081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 15 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 16 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 17 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 19 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1215 971.5852 984.8578 Red. masses -- 1.5613 1.7183 1.7034 Frc consts -- 0.8286 0.9557 0.9735 IR Inten -- 8.7882 6.7417 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.10 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.37 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 1 0.20 -0.16 -0.24 0.24 -0.21 -0.33 -0.07 0.06 0.10 15 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 16 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 19 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1868 1068.0327 1084.6859 Red. masses -- 1.8442 6.4793 2.4145 Frc consts -- 1.1938 4.3546 1.6737 IR Inten -- 78.7811 151.1690 78.8501 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 2 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 3 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 4 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 5 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 6 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 7 1 0.65 0.06 0.12 0.09 -0.11 0.03 0.59 0.06 0.11 8 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 0.09 0.02 0.08 0.21 0.00 -0.05 -0.11 0.05 0.07 10 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 11 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.13 12 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 13 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 14 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 15 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 16 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 17 8 0.08 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 18 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 19 1 -0.60 0.03 -0.04 -0.20 0.03 -0.10 -0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1103.9799 1131.3832 1150.5024 Red. masses -- 2.5051 1.3014 1.4230 Frc consts -- 1.7989 0.9815 1.1098 IR Inten -- 7.1129 20.6047 8.4100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 0.08 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 8 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 9 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 10 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 13 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 15 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 16 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 19 1 -0.34 -0.01 0.03 0.00 0.01 -0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8568 1199.9286 1236.7473 Red. masses -- 1.4209 1.1319 1.2287 Frc consts -- 1.1204 0.9602 1.1073 IR Inten -- 9.0864 54.9063 25.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 8 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 9 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 14 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 15 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 19 1 -0.14 -0.06 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9178 1265.1629 1268.5665 Red. masses -- 1.2917 1.2150 1.1298 Frc consts -- 1.1813 1.1458 1.0712 IR Inten -- 29.7803 18.1498 26.1618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 7 1 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 8 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 9 1 0.07 -0.01 -0.01 0.18 0.00 -0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 12 1 0.29 -0.04 -0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.01 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 14 1 0.27 -0.05 0.05 -0.39 -0.03 -0.47 -0.45 0.17 0.48 15 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 16 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.27 -0.11 0.10 -0.50 -0.27 -0.21 -0.06 0.67 -0.03 19 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8790 1294.1270 1354.1177 Red. masses -- 1.8496 1.5701 4.1437 Frc consts -- 1.7657 1.5493 4.4767 IR Inten -- 24.5301 39.6011 5.3461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.09 -0.01 0.17 -0.33 -0.04 -0.23 0.09 0.03 14 1 0.04 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.14 -0.02 -0.27 0.01 -0.13 -0.01 0.09 0.03 19 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.16 -0.05 -0.03 40 41 42 A A A Frequencies -- 1490.1737 1532.3037 1638.7674 Red. masses -- 4.9350 5.0438 10.4073 Frc consts -- 6.4566 6.9774 16.4674 IR Inten -- 14.7466 38.8950 4.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.02 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.05 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 14 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 15 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 19 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.9101 2652.9695 2655.3559 Red. masses -- 10.9550 1.0842 1.0856 Frc consts -- 17.5705 4.4961 4.5100 IR Inten -- 16.7961 67.6705 87.7864 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.36 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.72 0.07 0.03 -0.31 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.02 -0.01 0.04 0.22 -0.04 0.09 0.52 -0.10 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.07 0.02 0.13 -0.01 -0.30 0.28 -0.01 -0.68 19 1 0.00 0.00 0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2720.0631 2734.3353 2747.4201 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5592 4.6266 4.7569 IR Inten -- 60.5272 89.7065 14.1504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 14 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -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 -0.22 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 19 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.0865 2757.7844 2766.7535 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.6796 213.1514 135.9222 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 8 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 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 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.24 -0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -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 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.096142620.964103181.20071 X 0.99998 -0.00026 -0.00617 Y 0.00031 0.99996 0.00942 Z 0.00616 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42541 0.68858 0.56731 Zero-point vibrational energy 356045.7 (Joules/Mol) 85.09696 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.16 166.42 211.65 340.48 389.60 (Kelvin) 426.63 490.77 505.58 620.28 641.19 674.24 803.29 832.30 925.79 995.89 1068.76 1148.71 1195.62 1241.31 1267.97 1298.27 1365.57 1397.89 1416.99 1508.11 1536.66 1560.62 1588.38 1627.81 1655.31 1664.46 1726.43 1779.40 1792.60 1820.28 1825.18 1831.39 1861.96 1948.27 2144.02 2204.64 2357.82 2373.85 3817.03 3820.46 3913.56 3934.09 3952.92 3959.63 3967.83 3980.74 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100418 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.542 95.817 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.345 Vibration 1 0.595 1.979 4.983 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.646954D-46 -46.189127 -106.354394 Total V=0 0.153922D+17 16.187301 37.272639 Vib (Bot) 0.847563D-60 -60.071828 -138.320495 Vib (Bot) 1 0.449746D+01 0.652967 1.503512 Vib (Bot) 2 0.176849D+01 0.247603 0.570126 Vib (Bot) 3 0.137957D+01 0.139742 0.321769 Vib (Bot) 4 0.829831D+00 -0.081010 -0.186533 Vib (Bot) 5 0.713424D+00 -0.146652 -0.337680 Vib (Bot) 6 0.642608D+00 -0.192054 -0.442220 Vib (Bot) 7 0.543989D+00 -0.264410 -0.608826 Vib (Bot) 8 0.524565D+00 -0.280201 -0.645187 Vib (Bot) 9 0.403807D+00 -0.393827 -0.906819 Vib (Bot) 10 0.386156D+00 -0.413237 -0.951513 Vib (Bot) 11 0.360358D+00 -0.443266 -1.020658 Vib (Bot) 12 0.278832D+00 -0.554657 -1.277145 Vib (Bot) 13 0.263822D+00 -0.578689 -1.332481 Vib (V=0) 0.201651D+03 2.304600 5.306538 Vib (V=0) 1 0.502517D+01 0.701150 1.614458 Vib (V=0) 2 0.233781D+01 0.368810 0.849216 Vib (V=0) 3 0.196738D+01 0.293888 0.676702 Vib (V=0) 4 0.146882D+01 0.166970 0.384462 Vib (V=0) 5 0.137119D+01 0.137098 0.315680 Vib (V=0) 6 0.131421D+01 0.118666 0.273239 Vib (V=0) 7 0.123887D+01 0.093025 0.214197 Vib (V=0) 8 0.122468D+01 0.088024 0.202684 Vib (V=0) 9 0.114270D+01 0.057931 0.133392 Vib (V=0) 10 0.113176D+01 0.053753 0.123771 Vib (V=0) 11 0.111633D+01 0.047791 0.110043 Vib (V=0) 12 0.107249D+01 0.030394 0.069985 Vib (V=0) 13 0.106533D+01 0.027486 0.063288 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891635D+06 5.950187 13.700812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015622 0.000018858 -0.000004180 2 6 -0.000025310 0.000004502 0.000006945 3 6 0.000014043 -0.000001862 -0.000003041 4 6 0.000012446 0.000018442 -0.000012754 5 6 -0.000020519 0.000004300 0.000010937 6 6 0.000005067 -0.000024540 -0.000007389 7 1 0.000008093 0.000006404 0.000001832 8 1 0.000000837 -0.000001905 0.000001421 9 1 0.000000080 -0.000001869 -0.000003405 10 6 -0.000018363 0.000004667 0.000010784 11 6 -0.000004862 -0.000023821 0.000013403 12 1 -0.000002694 -0.000003040 -0.000005584 13 1 0.000001050 0.000002156 0.000006138 14 1 0.000007643 0.000013942 -0.000007967 15 8 0.000007515 -0.000007592 0.000000731 16 16 0.000014542 0.000001044 -0.000017768 17 8 -0.000017125 0.000000174 0.000016605 18 1 -0.000001528 -0.000000801 0.000002283 19 1 0.000003464 -0.000009060 -0.000008990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025310 RMS 0.000010773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023625 RMS 0.000006833 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 --- 0.00335 0.00631 0.00836 0.01164 0.01235 Eigenvalues --- 0.01850 0.02210 0.02343 0.02733 0.02787 Eigenvalues --- 0.03009 0.04317 0.05048 0.05491 0.08252 Eigenvalues --- 0.08367 0.09070 0.09924 0.10926 0.11041 Eigenvalues --- 0.11087 0.11638 0.14543 0.15185 0.15337 Eigenvalues --- 0.15766 0.16438 0.16997 0.21074 0.22099 Eigenvalues --- 0.24421 0.25168 0.25524 0.25756 0.26421 Eigenvalues --- 0.26492 0.27163 0.27712 0.28118 0.34238 Eigenvalues --- 0.38040 0.39570 0.46399 0.47894 0.52696 Eigenvalues --- 0.53145 0.53620 0.67717 0.75327 1.06038 Eigenvalues --- 7.47425 Angle between quadratic step and forces= 69.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026224 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 0.00001 0.00000 0.00008 0.00008 2.63724 R2 2.64477 -0.00001 0.00000 -0.00008 -0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65598 -0.00001 0.00000 -0.00008 -0.00008 2.65590 R5 2.05671 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66172 -0.00001 0.00000 0.00005 0.00005 2.66178 R7 2.80355 0.00001 0.00000 0.00004 0.00004 2.80359 R8 2.64727 -0.00002 0.00000 -0.00009 -0.00009 2.64719 R9 2.83890 -0.00001 0.00000 -0.00002 -0.00002 2.83888 R10 2.63817 0.00001 0.00000 0.00008 0.00008 2.63825 R11 2.05887 0.00000 0.00000 -0.00001 -0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 R14 2.08981 0.00001 0.00000 0.00003 0.00003 2.08984 R15 2.09518 0.00002 0.00000 0.00007 0.00007 2.09525 R16 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R17 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R18 3.17314 0.00000 0.00000 0.00000 0.00000 3.17314 R19 2.76833 0.00002 0.00000 0.00004 0.00004 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09228 0.00000 0.00000 -0.00004 -0.00004 2.09224 A3 2.09276 0.00000 0.00000 0.00004 0.00004 2.09280 A4 2.09962 0.00000 0.00000 -0.00001 -0.00001 2.09960 A5 2.08991 0.00000 0.00000 -0.00003 -0.00003 2.08987 A6 2.09363 0.00000 0.00000 0.00005 0.00005 2.09368 A7 2.08224 0.00000 0.00000 0.00002 0.00002 2.08226 A8 2.09656 0.00000 0.00000 0.00004 0.00004 2.09660 A9 2.10397 0.00000 0.00000 -0.00006 -0.00006 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08069 -0.00002 0.00000 -0.00011 -0.00011 2.08057 A12 2.10673 0.00001 0.00000 0.00011 0.00011 2.10684 A13 2.09844 0.00000 0.00000 -0.00001 -0.00001 2.09843 A14 2.09332 0.00000 0.00000 0.00003 0.00003 2.09334 A15 2.09143 0.00000 0.00000 -0.00002 -0.00002 2.09141 A16 2.09265 0.00000 0.00000 0.00001 0.00001 2.09265 A17 2.09524 0.00000 0.00000 0.00005 0.00005 2.09528 A18 2.09528 0.00000 0.00000 -0.00005 -0.00005 2.09523 A19 1.91824 -0.00002 0.00000 -0.00008 -0.00008 1.91816 A20 1.96189 -0.00001 0.00000 -0.00005 -0.00005 1.96184 A21 1.82818 0.00001 0.00000 0.00012 0.00012 1.82830 A22 1.97792 0.00000 0.00000 -0.00005 -0.00005 1.97787 A23 1.90110 -0.00001 0.00000 -0.00005 -0.00005 1.90105 A24 1.96473 0.00000 0.00000 0.00003 0.00003 1.96476 A25 1.79465 0.00000 0.00000 0.00001 0.00001 1.79466 A26 1.90221 0.00000 0.00000 0.00003 0.00003 1.90223 A27 1.91528 0.00001 0.00000 0.00002 0.00002 1.91530 A28 2.08410 0.00001 0.00000 0.00004 0.00004 2.08414 A29 1.91199 0.00001 0.00000 0.00006 0.00006 1.91205 D1 -0.00424 0.00000 0.00000 -0.00012 -0.00012 -0.00436 D2 -3.13711 0.00000 0.00000 -0.00013 -0.00013 -3.13724 D3 3.13588 0.00000 0.00000 -0.00014 -0.00014 3.13574 D4 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D5 -0.01085 0.00000 0.00000 -0.00003 -0.00003 -0.01087 D6 3.13678 0.00000 0.00000 -0.00013 -0.00013 3.13665 D7 3.13222 0.00000 0.00000 -0.00001 -0.00001 3.13221 D8 -0.00334 0.00000 0.00000 -0.00011 -0.00011 -0.00345 D9 0.01685 0.00000 0.00000 0.00015 0.00015 0.01700 D10 -3.09374 0.00000 0.00000 0.00018 0.00018 -3.09356 D11 -3.13349 0.00000 0.00000 0.00016 0.00016 -3.13333 D12 0.03911 0.00000 0.00000 0.00019 0.00019 0.03930 D13 -0.01452 0.00000 0.00000 -0.00004 -0.00004 -0.01456 D14 3.08803 0.00000 0.00000 0.00002 0.00002 3.08805 D15 3.09594 0.00000 0.00000 -0.00007 -0.00007 3.09587 D16 -0.08470 0.00000 0.00000 0.00000 0.00000 -0.08470 D17 1.69180 0.00000 0.00000 0.00038 0.00038 1.69218 D18 -0.33700 0.00000 0.00000 0.00031 0.00031 -0.33669 D19 -1.41840 0.00000 0.00000 0.00041 0.00041 -1.41800 D20 2.83598 0.00000 0.00000 0.00034 0.00034 2.83632 D21 -0.00040 0.00000 0.00000 -0.00011 -0.00011 -0.00051 D22 3.13905 0.00000 0.00000 -0.00019 -0.00019 3.13886 D23 -3.10236 0.00000 0.00000 -0.00017 -0.00017 -3.10252 D24 0.03709 0.00000 0.00000 -0.00024 -0.00024 0.03685 D25 -2.82580 0.00000 0.00000 -0.00017 -0.00017 -2.82597 D26 -0.83976 0.00000 0.00000 -0.00022 -0.00022 -0.83997 D27 1.28862 0.00000 0.00000 -0.00020 -0.00020 1.28842 D28 0.27648 0.00000 0.00000 -0.00011 -0.00011 0.27637 D29 2.26252 0.00000 0.00000 -0.00016 -0.00016 2.26237 D30 -1.89228 0.00000 0.00000 -0.00014 -0.00014 -1.89243 D31 0.01314 0.00000 0.00000 0.00014 0.00014 0.01328 D32 -3.13448 0.00000 0.00000 0.00025 0.00025 -3.13424 D33 -3.12631 0.00000 0.00000 0.00022 0.00022 -3.12609 D34 0.00925 0.00000 0.00000 0.00032 0.00032 0.00957 D35 1.10364 0.00000 0.00000 0.00005 0.00005 1.10369 D36 -3.07662 0.00000 0.00000 -0.00002 -0.00002 -3.07664 D37 -1.05444 0.00000 0.00000 0.00003 0.00003 -1.05441 D38 1.43304 0.00000 0.00000 0.00031 0.00031 1.43336 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001067 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.375399D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1087 -DE/DX = 0.0 ! ! R16 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R17 R(11,18) 1.107 -DE/DX = 0.0 ! ! R18 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2152 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8786 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9061 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2992 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7428 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9561 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3035 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1241 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5483 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2146 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7066 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2319 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9381 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8299 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8998 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0483 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.051 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9068 -DE/DX = 0.0 ! ! A20 A(3,10,19) 112.4081 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.7469 -DE/DX = 0.0 ! ! A22 A(4,11,14) 113.3265 -DE/DX = 0.0 ! ! A23 A(4,11,15) 108.9249 -DE/DX = 0.0 ! ! A24 A(4,11,18) 112.5706 -DE/DX = 0.0 ! ! A25 A(14,11,15) 102.8259 -DE/DX = 0.0 ! ! A26 A(14,11,18) 108.9884 -DE/DX = 0.0 ! ! A27 A(15,11,18) 109.7375 -DE/DX = 0.0 ! ! A28 A(11,15,16) 119.4099 -DE/DX = 0.0 ! ! A29 A(15,16,17) 109.5489 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2431 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7433 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6725 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1723 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6214 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7243 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4631 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1912 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9653 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2585 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5355 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2407 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8319 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9308 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3841 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8531 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.933 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -19.3086 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -81.2685 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 162.49 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.023 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.8542 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -177.7519 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 2.1253 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -161.9062 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -48.1145 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 73.8326 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 15.8413 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 129.633 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -108.4199 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.7531 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.5926 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.1243 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.53 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 63.2338 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -176.2775 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) -60.4147 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 15:56:03 2016.