Entering Link 1 = C:\G09W\l1.exe PID= 4140. 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 15-Dec-2017 ****************************************** %chk=H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt .chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00009 1.23926 1.13746 C 0.68417 1.93471 0.03195 C -0.23702 1.23529 -0.93957 C -1.5055 0.80512 -0.17194 C -1.12231 -0.01018 1.11101 C 0.39389 -0.12361 1.25867 H 1.06027 2.9156 -0.21856 H 1.67926 1.57723 1.91117 H 0.69013 -0.66644 2.17263 C -2.44841 -0.02377 -1.35723 C -1.74548 -1.62438 1.21493 H -2.35092 -1.10459 -1.18382 H -2.58286 0.13587 -2.43146 H -2.14611 -1.94779 0.25004 H -1.32112 -2.51351 1.69673 S 1.03578 -1.02184 -0.25095 O 0.42953 0.05001 -1.42393 O 2.49232 -0.95235 -0.18103 H -0.45334 1.79864 -1.86827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3437 estimate D2E/DX2 ! ! R2 R(1,6) 1.4965 estimate D2E/DX2 ! ! R3 R(1,8) 1.0836 estimate D2E/DX2 ! ! R4 R(2,3) 1.5105 estimate D2E/DX2 ! ! R5 R(2,7) 1.08 estimate D2E/DX2 ! ! R6 R(3,4) 1.5438 estimate D2E/DX2 ! ! R7 R(3,17) 1.4435 estimate D2E/DX2 ! ! R8 R(3,19) 1.1075 estimate D2E/DX2 ! ! R9 R(4,5) 1.5676 estimate D2E/DX2 ! ! R10 R(4,10) 1.7266 estimate D2E/DX2 ! ! R11 R(5,6) 1.5276 estimate D2E/DX2 ! ! R12 R(5,11) 1.7334 estimate D2E/DX2 ! ! R13 R(6,9) 1.1035 estimate D2E/DX2 ! ! R14 R(6,16) 1.8702 estimate D2E/DX2 ! ! R15 R(10,12) 1.099 estimate D2E/DX2 ! ! R16 R(10,13) 1.0943 estimate D2E/DX2 ! ! R17 R(11,14) 1.0937 estimate D2E/DX2 ! ! R18 R(11,15) 1.0967 estimate D2E/DX2 ! ! R19 R(16,17) 1.7007 estimate D2E/DX2 ! ! R20 R(16,18) 1.4599 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.2781 estimate D2E/DX2 ! ! A2 A(2,1,8) 124.9872 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.6923 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.6509 estimate D2E/DX2 ! ! A5 A(1,2,7) 125.3823 estimate D2E/DX2 ! ! A6 A(3,2,7) 118.9301 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.0778 estimate D2E/DX2 ! ! A8 A(2,3,17) 108.3249 estimate D2E/DX2 ! ! A9 A(2,3,19) 115.0183 estimate D2E/DX2 ! ! A10 A(4,3,17) 108.5091 estimate D2E/DX2 ! ! A11 A(4,3,19) 113.465 estimate D2E/DX2 ! ! A12 A(17,3,19) 103.0898 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.5488 estimate D2E/DX2 ! ! A14 A(3,4,10) 103.9539 estimate D2E/DX2 ! ! A15 A(5,4,10) 116.4638 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.1208 estimate D2E/DX2 ! ! A17 A(4,5,11) 116.4554 estimate D2E/DX2 ! ! A18 A(6,5,11) 106.3722 estimate D2E/DX2 ! ! A19 A(1,6,5) 109.0625 estimate D2E/DX2 ! ! A20 A(1,6,9) 113.9736 estimate D2E/DX2 ! ! A21 A(1,6,16) 103.4725 estimate D2E/DX2 ! ! A22 A(5,6,9) 112.5217 estimate D2E/DX2 ! ! A23 A(5,6,16) 107.3553 estimate D2E/DX2 ! ! A24 A(9,6,16) 109.8854 estimate D2E/DX2 ! ! A25 A(4,10,12) 108.3839 estimate D2E/DX2 ! ! A26 A(4,10,13) 132.1414 estimate D2E/DX2 ! ! A27 A(12,10,13) 108.0147 estimate D2E/DX2 ! ! A28 A(5,11,14) 110.7424 estimate D2E/DX2 ! ! A29 A(5,11,15) 129.9561 estimate D2E/DX2 ! ! A30 A(14,11,15) 106.8332 estimate D2E/DX2 ! ! A31 A(6,16,17) 97.5668 estimate D2E/DX2 ! ! A32 A(6,16,18) 106.3147 estimate D2E/DX2 ! ! A33 A(17,16,18) 111.0203 estimate D2E/DX2 ! ! A34 A(3,17,16) 116.7869 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3056 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -178.0687 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 177.2851 estimate D2E/DX2 ! ! D4 D(8,1,2,7) -0.478 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -54.1866 estimate D2E/DX2 ! ! D6 D(2,1,6,9) 179.1455 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 59.8498 estimate D2E/DX2 ! ! D8 D(8,1,6,5) 128.0635 estimate D2E/DX2 ! ! D9 D(8,1,6,9) 1.3957 estimate D2E/DX2 ! ! D10 D(8,1,6,16) -117.9001 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 54.7617 estimate D2E/DX2 ! ! D12 D(1,2,3,17) -62.6183 estimate D2E/DX2 ! ! D13 D(1,2,3,19) -177.3172 estimate D2E/DX2 ! ! D14 D(7,2,3,4) -127.322 estimate D2E/DX2 ! ! D15 D(7,2,3,17) 115.298 estimate D2E/DX2 ! ! D16 D(7,2,3,19) 0.5991 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -52.3661 estimate D2E/DX2 ! ! D18 D(2,3,4,10) -178.065 estimate D2E/DX2 ! ! D19 D(17,3,4,5) 64.8953 estimate D2E/DX2 ! ! D20 D(17,3,4,10) -60.8037 estimate D2E/DX2 ! ! D21 D(19,3,4,5) 178.8292 estimate D2E/DX2 ! ! D22 D(19,3,4,10) 53.1302 estimate D2E/DX2 ! ! D23 D(2,3,17,16) 52.9254 estimate D2E/DX2 ! ! D24 D(4,3,17,16) -64.1777 estimate D2E/DX2 ! ! D25 D(19,3,17,16) 175.2283 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 1.2642 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -120.7237 estimate D2E/DX2 ! ! D28 D(10,4,5,6) 119.5761 estimate D2E/DX2 ! ! D29 D(10,4,5,11) -2.4118 estimate D2E/DX2 ! ! D30 D(3,4,10,12) 102.7693 estimate D2E/DX2 ! ! D31 D(3,4,10,13) -34.9828 estimate D2E/DX2 ! ! D32 D(5,4,10,12) -19.081 estimate D2E/DX2 ! ! D33 D(5,4,10,13) -156.833 estimate D2E/DX2 ! ! D34 D(4,5,6,1) 50.6866 estimate D2E/DX2 ! ! D35 D(4,5,6,9) 178.1798 estimate D2E/DX2 ! ! D36 D(4,5,6,16) -60.7976 estimate D2E/DX2 ! ! D37 D(11,5,6,1) 178.3669 estimate D2E/DX2 ! ! D38 D(11,5,6,9) -54.14 estimate D2E/DX2 ! ! D39 D(11,5,6,16) 66.8826 estimate D2E/DX2 ! ! D40 D(4,5,11,14) 13.0715 estimate D2E/DX2 ! ! D41 D(4,5,11,15) 149.2296 estimate D2E/DX2 ! ! D42 D(6,5,11,14) -111.3784 estimate D2E/DX2 ! ! D43 D(6,5,11,15) 24.7798 estimate D2E/DX2 ! ! D44 D(1,6,16,17) -57.6308 estimate D2E/DX2 ! ! D45 D(1,6,16,18) 56.946 estimate D2E/DX2 ! ! D46 D(5,6,16,17) 57.6296 estimate D2E/DX2 ! ! D47 D(5,6,16,18) 172.2064 estimate D2E/DX2 ! ! D48 D(9,6,16,17) -179.7011 estimate D2E/DX2 ! ! D49 D(9,6,16,18) -65.1242 estimate D2E/DX2 ! ! D50 D(6,16,17,3) 3.7519 estimate D2E/DX2 ! ! D51 D(18,16,17,3) -107.0189 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000090 1.239264 1.137458 2 6 0 0.684170 1.934709 0.031951 3 6 0 -0.237022 1.235287 -0.939566 4 6 0 -1.505498 0.805124 -0.171941 5 6 0 -1.122313 -0.010182 1.111010 6 6 0 0.393889 -0.123611 1.258668 7 1 0 1.060266 2.915602 -0.218562 8 1 0 1.679262 1.577230 1.911173 9 1 0 0.690132 -0.666443 2.172634 10 6 0 -2.448408 -0.023770 -1.357232 11 6 0 -1.745478 -1.624383 1.214932 12 1 0 -2.350922 -1.104588 -1.183824 13 1 0 -2.582863 0.135866 -2.431461 14 1 0 -2.146106 -1.947791 0.250041 15 1 0 -1.321123 -2.513508 1.696726 16 16 0 1.035783 -1.021838 -0.250949 17 8 0 0.429532 0.050012 -1.423928 18 8 0 2.492316 -0.952352 -0.181031 19 1 0 -0.453341 1.798637 -1.868266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343724 0.000000 3 C 2.417538 1.510507 0.000000 4 C 2.860240 2.472282 1.543800 0.000000 5 C 2.463008 2.865371 2.557302 1.567647 0.000000 6 C 1.496529 2.413665 2.660242 2.552814 1.527592 7 H 2.156970 1.079980 2.241933 3.322565 3.884794 8 H 1.083573 2.156264 3.451924 3.883067 3.317975 9 H 2.190749 3.368761 3.763241 3.533176 2.200609 10 C 4.439693 3.946963 2.578740 1.726575 2.801952 11 C 3.967949 4.468754 3.885230 2.807759 1.733429 12 H 4.702263 4.463991 3.162791 2.320700 2.823733 13 H 5.176120 4.469646 2.989556 2.591149 3.834532 14 H 4.565454 4.809556 3.897659 2.857794 2.354516 15 H 4.447933 5.155513 4.709435 3.813034 2.578610 16 S 2.653588 2.990792 2.681201 3.130837 2.745134 17 O 2.881068 2.395101 1.443530 2.425285 2.972837 18 O 2.961137 3.413191 3.579165 4.367072 3.952543 19 H 3.385223 2.218845 1.107538 2.229713 3.549005 6 7 8 9 10 6 C 0.000000 7 H 3.444283 0.000000 8 H 2.229531 2.590399 0.000000 9 H 1.103522 4.322715 2.465930 0.000000 10 C 3.864137 4.716702 5.503030 4.766909 0.000000 11 C 2.613641 5.526171 4.739611 2.786940 3.110000 12 H 3.802903 5.360024 5.745741 4.550362 1.098973 13 H 4.748203 5.088835 6.253136 5.705601 1.094317 14 H 3.285808 5.844057 5.460638 3.658204 2.525187 15 H 2.974016 6.230135 5.077641 2.771874 4.098320 16 S 1.870236 3.937649 3.441510 2.473769 3.789405 17 O 2.688445 3.172119 3.875193 3.676476 2.879659 18 O 2.676367 4.124711 3.381887 2.978145 5.162990 19 H 3.767035 2.502027 4.345247 4.869602 2.750022 11 12 13 14 15 11 C 0.000000 12 H 2.527999 0.000000 13 H 4.134715 1.774576 0.000000 14 H 1.093668 1.675980 3.423863 0.000000 15 H 1.096698 3.367954 5.064889 1.758843 0.000000 16 S 3.201137 3.513812 4.380583 3.351536 3.401988 17 O 3.807604 3.020211 3.177580 3.664328 4.401694 18 O 4.512121 4.948305 5.657393 4.763578 4.528300 19 H 4.784641 3.535249 2.759866 4.624759 5.661873 16 17 18 19 16 S 0.000000 17 O 1.700671 0.000000 18 O 1.459865 2.608564 0.000000 19 H 3.576071 2.008629 4.369393 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 -1.098145 -0.713873 1.471259 2 6 0 -0.645814 -1.789794 0.805387 3 6 0 0.397434 -1.513728 -0.251519 4 6 0 1.558341 -0.741624 0.411407 5 6 0 1.017037 0.513659 1.178721 6 6 0 -0.504838 0.603794 1.082232 7 1 0 -0.992002 -2.803125 0.945638 8 1 0 -1.873711 -0.732155 2.227760 9 1 0 -0.913748 1.462416 1.641982 10 6 0 2.651549 -0.435863 -0.889542 11 6 0 1.630861 2.053177 0.670900 12 1 0 2.538708 0.612921 -1.197859 13 1 0 2.923004 -1.021131 -1.773455 14 1 0 2.154895 1.965059 -0.284995 15 1 0 1.152875 3.040177 0.681239 16 16 0 -0.940685 0.759932 -0.729794 17 8 0 -0.193921 -0.671622 -1.263910 18 8 0 -2.394392 0.654555 -0.812484 19 1 0 0.728882 -2.401028 -0.825525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4409152 1.0532297 0.9469548 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6206434446 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) = 0.292813765629 A.U. after 25 cycles NFock= 24 Conv=0.65D-08 -V/T= 1.0087 ********************************************************************** 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 -- -1.17629 -1.10508 -1.02647 -0.95763 -0.93678 Alpha occ. eigenvalues -- -0.84678 -0.82545 -0.80464 -0.77606 -0.70827 Alpha occ. eigenvalues -- -0.64196 -0.62655 -0.59135 -0.57488 -0.54971 Alpha occ. eigenvalues -- -0.53349 -0.52791 -0.51279 -0.50057 -0.48567 Alpha occ. eigenvalues -- -0.47390 -0.45673 -0.45030 -0.42386 -0.40255 Alpha occ. eigenvalues -- -0.38894 -0.35337 -0.33596 -0.29847 Alpha virt. eigenvalues -- -0.06699 -0.03322 -0.00473 0.01143 0.02601 Alpha virt. eigenvalues -- 0.04031 0.07958 0.10106 0.11183 0.12123 Alpha virt. eigenvalues -- 0.12818 0.13017 0.13790 0.15076 0.18159 Alpha virt. eigenvalues -- 0.18241 0.18859 0.19519 0.19840 0.19908 Alpha virt. eigenvalues -- 0.20440 0.20713 0.21019 0.21606 0.21909 Alpha virt. eigenvalues -- 0.22351 0.22372 0.25803 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.086478 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.252827 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.837904 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.094313 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.910860 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.404592 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 H 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 O 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 0.830179 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842328 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.814106 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.220771 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.377894 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862533 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 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 0.844350 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861485 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.846879 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.829500 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.584305 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652101 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 H 0.000000 16 S 0.000000 17 O 0.000000 18 O 0.000000 19 H 0.846595 Mulliken charges: 1 1 C -0.086478 2 C -0.252827 3 C 0.162096 4 C -0.094313 5 C 0.089140 6 C -0.404592 7 H 0.169821 8 H 0.157672 9 H 0.185894 10 C -0.220771 11 C -0.377894 12 H 0.137467 13 H 0.155650 14 H 0.138515 15 H 0.153121 16 S 1.170500 17 O -0.584305 18 O -0.652101 19 H 0.153405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071195 2 C -0.083006 3 C 0.315501 4 C -0.094313 5 C 0.089140 6 C -0.218698 10 C 0.072345 11 C -0.086258 16 S 1.170500 17 O -0.584305 18 O -0.652101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1937 Y= 0.9068 Z= -0.0113 Tot= 2.3737 N-N= 3.496206434446D+02 E-N=-6.282198497622D+02 KE=-3.385101414207D+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 0.002286278 0.002119895 -0.001159265 2 6 0.002045498 -0.001672031 0.001107219 3 6 -0.021750735 0.025299593 0.016890971 4 6 -0.040811140 -0.141786785 -0.077898061 5 6 -0.039914615 -0.150702505 -0.079405009 6 6 -0.032579736 0.023526385 0.020785658 7 1 -0.000342776 0.000587287 0.000031570 8 1 -0.000194146 0.000408747 0.000443964 9 1 0.000167413 -0.000388917 0.000990141 10 6 0.113000240 0.044506061 0.092178654 11 6 0.078530187 0.124406173 -0.042739298 12 1 -0.023738516 0.012511986 0.012232263 13 1 -0.002138562 0.020867594 0.024575189 14 1 -0.018708987 0.013730021 0.018093786 15 1 -0.007274953 0.031859227 0.011751727 16 16 0.002011117 -0.002186265 -0.001396572 17 8 -0.006695485 -0.003299947 0.003989011 18 8 -0.003493850 -0.000816505 -0.000298490 19 1 -0.000397234 0.001029985 -0.000173458 ------------------------------------------------------------------- Cartesian Forces: Max 0.150702505 RMS 0.044468201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.177966071 RMS 0.027351652 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00528 0.01288 0.01338 Eigenvalues --- 0.01730 0.01777 0.01925 0.01991 0.02543 Eigenvalues --- 0.03271 0.04986 0.05138 0.05387 0.06830 Eigenvalues --- 0.07963 0.08024 0.10473 0.11082 0.12253 Eigenvalues --- 0.12465 0.14124 0.15969 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16493 0.16789 Eigenvalues --- 0.17156 0.17999 0.20060 0.22080 0.24374 Eigenvalues --- 0.25983 0.28653 0.29286 0.30900 0.32862 Eigenvalues --- 0.33296 0.33397 0.33796 0.34050 0.34319 Eigenvalues --- 0.34392 0.35566 0.35997 0.37527 0.51420 Eigenvalues --- 0.91666 RFO step: Lambda=-2.11166638D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.04308893 RMS(Int)= 0.00047887 Iteration 2 RMS(Cart)= 0.00081547 RMS(Int)= 0.00009619 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00009619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53927 -0.00810 0.00000 -0.00392 -0.00400 2.53527 R2 2.82803 -0.00019 0.00000 0.00002 -0.00001 2.82802 R3 2.04766 0.00032 0.00000 0.00024 0.00024 2.04790 R4 2.85444 -0.00243 0.00000 -0.00147 -0.00151 2.85294 R5 2.04087 0.00041 0.00000 0.00030 0.00030 2.04117 R6 2.91736 -0.02186 0.00000 -0.02000 -0.01995 2.89741 R7 2.72788 -0.00168 0.00000 -0.00016 -0.00017 2.72770 R8 2.09294 0.00075 0.00000 0.00059 0.00059 2.09353 R9 2.96242 -0.07414 0.00000 -0.07087 -0.07072 2.89171 R10 3.26275 -0.17352 0.00000 -0.19428 -0.19428 3.06847 R11 2.88673 -0.02798 0.00000 -0.02514 -0.02508 2.86165 R12 3.27571 -0.17797 0.00000 -0.20083 -0.20083 3.07488 R13 2.08535 0.00106 0.00000 0.00082 0.00082 2.08618 R14 3.53423 -0.00010 0.00000 0.00077 0.00075 3.53499 R15 2.07676 -0.01248 0.00000 -0.00965 -0.00965 2.06711 R16 2.06796 -0.02082 0.00000 -0.01594 -0.01594 2.05202 R17 2.06673 -0.01317 0.00000 -0.01007 -0.01007 2.05666 R18 2.07246 -0.02348 0.00000 -0.01806 -0.01806 2.05439 R19 3.21380 -0.00360 0.00000 0.00025 0.00018 3.21399 R20 2.75874 -0.00354 0.00000 -0.00133 -0.00133 2.75741 A1 2.02944 -0.00465 0.00000 -0.00393 -0.00396 2.02547 A2 2.18144 0.00242 0.00000 0.00205 0.00206 2.18350 A3 2.07157 0.00240 0.00000 0.00210 0.00211 2.07368 A4 2.01849 -0.00475 0.00000 -0.00367 -0.00371 2.01478 A5 2.18833 0.00272 0.00000 0.00221 0.00222 2.19056 A6 2.07572 0.00219 0.00000 0.00169 0.00170 2.07742 A7 1.88631 -0.00031 0.00000 0.00165 0.00165 1.88796 A8 1.89063 0.00903 0.00000 0.00634 0.00640 1.89702 A9 2.00745 -0.00377 0.00000 -0.00353 -0.00358 2.00386 A10 1.89384 -0.01256 0.00000 -0.01481 -0.01483 1.87901 A11 1.98034 0.00654 0.00000 0.00606 0.00609 1.98643 A12 1.79926 0.00055 0.00000 0.00338 0.00337 1.80263 A13 1.92944 0.01043 0.00000 0.01153 0.01157 1.94101 A14 1.81434 0.01546 0.00000 0.02283 0.02266 1.83699 A15 2.03268 -0.00625 0.00000 -0.00303 -0.00343 2.02924 A16 1.93942 0.01117 0.00000 0.01166 0.01166 1.95109 A17 2.03253 -0.00528 0.00000 -0.00139 -0.00180 2.03073 A18 1.85655 0.01368 0.00000 0.02113 0.02093 1.87748 A19 1.90350 0.00046 0.00000 0.00297 0.00297 1.90647 A20 1.98921 -0.00432 0.00000 -0.00420 -0.00425 1.98497 A21 1.80594 0.00894 0.00000 0.00638 0.00644 1.81238 A22 1.96387 0.00588 0.00000 0.00550 0.00553 1.96940 A23 1.87370 -0.01065 0.00000 -0.01346 -0.01346 1.86024 A24 1.91786 -0.00069 0.00000 0.00207 0.00206 1.91992 A25 1.89166 0.01894 0.00000 0.02600 0.02582 1.91747 A26 2.30630 -0.02104 0.00000 -0.02028 -0.02045 2.28586 A27 1.88521 0.01583 0.00000 0.02320 0.02298 1.90820 A28 1.93282 0.01421 0.00000 0.02067 0.02045 1.95327 A29 2.26816 -0.01728 0.00000 -0.01585 -0.01605 2.25211 A30 1.86459 0.01790 0.00000 0.02579 0.02553 1.89012 A31 1.70286 -0.00729 0.00000 -0.00578 -0.00583 1.69703 A32 1.85554 0.00263 0.00000 0.00221 0.00222 1.85777 A33 1.93767 0.00409 0.00000 0.00332 0.00337 1.94104 A34 2.03832 -0.00197 0.00000 -0.00203 -0.00205 2.03627 D1 -0.00533 0.00008 0.00000 0.00032 0.00032 -0.00502 D2 -3.10789 -0.00515 0.00000 -0.00673 -0.00676 -3.11465 D3 3.09421 0.00508 0.00000 0.00683 0.00685 3.10106 D4 -0.00834 -0.00015 0.00000 -0.00022 -0.00023 -0.00857 D5 -0.94573 0.01032 0.00000 0.01393 0.01395 -0.93178 D6 3.12668 0.00540 0.00000 0.00738 0.00741 3.13409 D7 1.04458 0.00274 0.00000 0.00296 0.00300 1.04758 D8 2.23513 0.00564 0.00000 0.00784 0.00784 2.24297 D9 0.02436 0.00072 0.00000 0.00129 0.00130 0.02565 D10 -2.05774 -0.00195 0.00000 -0.00313 -0.00311 -2.06086 D11 0.95577 -0.01177 0.00000 -0.01544 -0.01548 0.94030 D12 -1.09289 -0.00161 0.00000 -0.00223 -0.00226 -1.09516 D13 -3.09477 -0.00614 0.00000 -0.00862 -0.00864 -3.10341 D14 -2.22219 -0.00687 0.00000 -0.00885 -0.00886 -2.23105 D15 2.01233 0.00328 0.00000 0.00437 0.00435 2.01668 D16 0.01046 -0.00124 0.00000 -0.00202 -0.00203 0.00843 D17 -0.91396 0.00143 0.00000 0.00436 0.00444 -0.90952 D18 -3.10782 -0.00689 0.00000 -0.01321 -0.01335 -3.12117 D19 1.13264 0.00518 0.00000 0.00477 0.00492 1.13755 D20 -1.06123 -0.00314 0.00000 -0.01280 -0.01287 -1.07409 D21 3.12116 0.00168 0.00000 0.00306 0.00316 3.12432 D22 0.92730 -0.00664 0.00000 -0.01450 -0.01463 0.91267 D23 0.92372 0.00229 0.00000 0.00209 0.00213 0.92585 D24 -1.12011 0.00456 0.00000 0.00472 0.00478 -1.11533 D25 3.05831 0.00260 0.00000 0.00288 0.00293 3.06124 D26 0.02206 0.00051 0.00000 0.00148 0.00149 0.02355 D27 -2.10703 -0.02322 0.00000 -0.03573 -0.03563 -2.14266 D28 2.08700 0.02451 0.00000 0.03824 0.03814 2.12514 D29 -0.04209 0.00078 0.00000 0.00103 0.00103 -0.04107 D30 1.79366 0.03272 0.00000 0.05691 0.05701 1.85067 D31 -0.61056 -0.00014 0.00000 -0.00401 -0.00401 -0.61458 D32 -0.33303 0.01181 0.00000 0.02721 0.02721 -0.30582 D33 -2.73725 -0.02106 0.00000 -0.03371 -0.03381 -2.77107 D34 0.88465 -0.00232 0.00000 -0.00627 -0.00635 0.87830 D35 3.10982 -0.00323 0.00000 -0.00532 -0.00542 3.10440 D36 -1.06112 -0.00763 0.00000 -0.00841 -0.00854 -1.06966 D37 3.11309 0.00826 0.00000 0.01489 0.01501 3.12810 D38 -0.94492 0.00735 0.00000 0.01583 0.01595 -0.92897 D39 1.16732 0.00295 0.00000 0.01275 0.01283 1.18015 D40 0.22814 -0.00976 0.00000 -0.02323 -0.02324 0.20490 D41 2.60455 0.02301 0.00000 0.03714 0.03726 2.64181 D42 -1.94392 -0.03180 0.00000 -0.05462 -0.05474 -1.99866 D43 0.43249 0.00097 0.00000 0.00574 0.00575 0.43824 D44 -1.00585 -0.00333 0.00000 -0.00362 -0.00366 -1.00951 D45 0.99390 -0.00097 0.00000 -0.00163 -0.00164 0.99226 D46 1.00583 -0.00311 0.00000 -0.00290 -0.00297 1.00286 D47 3.00557 -0.00075 0.00000 -0.00091 -0.00094 3.00463 D48 -3.13638 -0.00304 0.00000 -0.00341 -0.00344 -3.13982 D49 -1.13663 -0.00069 0.00000 -0.00142 -0.00142 -1.13805 D50 0.06548 0.00107 0.00000 0.00117 0.00117 0.06665 D51 -1.86783 0.00033 0.00000 0.00043 0.00043 -1.86740 Item Value Threshold Converged? Maximum Force 0.177966 0.000450 NO RMS Force 0.027352 0.000300 NO Maximum Displacement 0.164793 0.001800 NO RMS Displacement 0.043450 0.001200 NO Predicted change in Energy=-8.168938D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976075 1.228497 1.136133 2 6 0 0.661909 1.923124 0.032184 3 6 0 -0.242970 1.212683 -0.945410 4 6 0 -1.493133 0.748071 -0.189057 5 6 0 -1.118803 -0.048930 1.062444 6 6 0 0.381987 -0.140949 1.242238 7 1 0 1.022866 2.911705 -0.210957 8 1 0 1.640039 1.572010 1.920708 9 1 0 0.671194 -0.680737 2.160776 10 6 0 -2.395850 -0.029050 -1.292597 11 6 0 -1.719175 -1.557847 1.164213 12 1 0 -2.346553 -1.108080 -1.119936 13 1 0 -2.543680 0.159119 -2.351785 14 1 0 -2.153190 -1.886729 0.221902 15 1 0 -1.306214 -2.426304 1.671280 16 16 0 1.046014 -1.034549 -0.261032 17 8 0 0.436126 0.036131 -1.433334 18 8 0 2.500738 -0.955322 -0.179486 19 1 0 -0.465012 1.780423 -1.870450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341607 0.000000 3 C 2.412290 1.509709 0.000000 4 C 2.843224 2.464529 1.533246 0.000000 5 C 2.454743 2.849801 2.527891 1.530225 0.000000 6 C 1.496523 2.408939 2.647395 2.520920 1.514319 7 H 2.156393 1.080140 2.242418 3.318440 3.869581 8 H 1.083701 2.155584 3.448111 3.866103 3.312894 9 H 2.188155 3.363195 3.750884 3.499646 2.193081 10 C 4.341661 3.862112 2.509448 1.623765 2.679078 11 C 3.876709 4.366716 3.782265 2.683224 1.627155 12 H 4.646428 4.423394 3.137110 2.245029 2.718814 13 H 5.069301 4.367015 2.895022 2.475461 3.705472 14 H 4.509185 4.740860 3.823338 2.747132 2.270237 15 H 4.341980 5.047540 4.606493 3.684080 2.461241 16 S 2.660514 2.996888 2.679535 3.103254 2.722034 17 O 2.883650 2.399888 1.443439 2.403565 2.941759 18 O 2.970609 3.422214 3.579779 4.341964 3.932559 19 H 3.379481 2.215927 1.107849 2.224829 3.517932 6 7 8 9 10 6 C 0.000000 7 H 3.441105 0.000000 8 H 2.230974 2.592235 0.000000 9 H 1.103958 4.319078 2.463973 0.000000 10 C 3.762218 4.637413 5.401584 4.664465 0.000000 11 C 2.535462 5.420957 4.653236 2.734286 2.971704 12 H 3.736327 5.323335 5.685183 4.478000 1.093868 13 H 4.643982 4.987998 6.144425 5.603925 1.085883 14 H 3.242832 5.770587 5.407162 3.631914 2.409058 15 H 2.873490 6.120602 4.972839 2.682676 3.964681 16 S 1.870634 3.946640 3.450652 2.476050 3.731164 17 O 2.681972 3.179213 3.880454 3.672435 2.836219 18 O 2.678360 4.139927 3.396914 2.983195 5.106228 19 H 3.754718 2.499499 4.341377 4.857886 2.708549 11 12 13 14 15 11 C 0.000000 12 H 2.411064 0.000000 13 H 3.998753 1.778230 0.000000 14 H 1.088340 1.563398 3.310867 0.000000 15 H 1.087138 3.257438 4.939715 1.763294 0.000000 16 S 3.154589 3.500377 4.322268 3.345795 3.347206 17 O 3.732739 3.025019 3.120564 3.625156 4.328736 18 O 4.469478 4.940042 5.604196 4.763159 4.481296 19 H 4.682537 3.528019 2.679771 4.547075 5.563094 16 17 18 19 16 S 0.000000 17 O 1.700768 0.000000 18 O 1.459160 2.611080 0.000000 19 H 3.577359 2.011386 4.374852 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 -1.035009 -0.759634 1.478594 2 6 0 -0.580366 -1.811239 0.780500 3 6 0 0.425253 -1.487788 -0.298079 4 6 0 1.568536 -0.688508 0.338237 5 6 0 1.034949 0.511295 1.123951 6 6 0 -0.477736 0.574990 1.094134 7 1 0 -0.895211 -2.835906 0.913280 8 1 0 -1.783538 -0.807415 2.260789 9 1 0 -0.883074 1.413247 1.687217 10 6 0 2.586203 -0.353415 -0.881878 11 6 0 1.596978 1.972601 0.680846 12 1 0 2.500997 0.701644 -1.157808 13 1 0 2.863076 -0.932763 -1.757572 14 1 0 2.136440 1.931066 -0.263474 15 1 0 1.113581 2.943503 0.755317 16 16 0 -0.968853 0.764796 -0.700873 17 8 0 -0.207040 -0.640771 -1.281076 18 8 0 -2.421532 0.635573 -0.747495 19 1 0 0.765104 -2.358338 -0.893036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4852065 1.0717267 0.9677905 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1593643184 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.011693 -0.009392 -0.007902 Ang= -1.94 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) = 0.207062425404 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0061 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 0.003770161 0.001311349 0.001119065 2 6 0.002652361 0.000342005 -0.000915423 3 6 -0.014191454 0.030272219 0.013245599 4 6 -0.050374568 -0.128785092 -0.087335218 5 6 -0.041779336 -0.153425775 -0.060893011 6 6 -0.020708061 0.024228168 0.023392216 7 1 -0.000251732 0.000441694 -0.000047148 8 1 -0.000156271 0.000224201 0.000335605 9 1 0.000664107 -0.000525727 0.001076584 10 6 0.104991121 0.049478619 0.087969359 11 6 0.075030150 0.122337124 -0.033877975 12 1 -0.025313668 0.008220689 0.008838497 13 1 -0.001804297 0.017814073 0.018848426 14 1 -0.020718234 0.007728954 0.016035996 15 1 -0.006081233 0.024729763 0.011110020 16 16 0.002625503 -0.001967551 -0.001163320 17 8 -0.005084844 -0.002662170 0.003136739 18 8 -0.003183588 -0.000690712 -0.000364521 19 1 -0.000086116 0.000928167 -0.000511491 ------------------------------------------------------------------- Cartesian Forces: Max 0.153425775 RMS 0.042843671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.161764250 RMS 0.024434380 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.58D-02 DEPred=-8.17D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7186D-01 Trust test= 1.05D+00 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05632145 RMS(Int)= 0.02721273 Iteration 2 RMS(Cart)= 0.04070770 RMS(Int)= 0.00070897 Iteration 3 RMS(Cart)= 0.00048430 RMS(Int)= 0.00061106 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00061106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53527 -0.00520 -0.00800 0.00000 -0.00851 2.52676 R2 2.82802 0.00052 -0.00002 0.00000 -0.00023 2.82779 R3 2.04790 0.00022 0.00048 0.00000 0.00048 2.04838 R4 2.85294 -0.00111 -0.00301 0.00000 -0.00324 2.84970 R5 2.04117 0.00033 0.00060 0.00000 0.00060 2.04177 R6 2.89741 -0.00964 -0.03989 0.00000 -0.03954 2.85788 R7 2.72770 -0.00025 -0.00034 0.00000 -0.00045 2.72725 R8 2.09353 0.00092 0.00117 0.00000 0.00117 2.09471 R9 2.89171 -0.04485 -0.14143 0.00000 -0.14053 2.75118 R10 3.06847 -0.15803 -0.38856 0.00000 -0.38856 2.67991 R11 2.86165 -0.01389 -0.05016 0.00000 -0.04981 2.81184 R12 3.07488 -0.16176 -0.40166 0.00000 -0.40166 2.67322 R13 2.08618 0.00133 0.00165 0.00000 0.00165 2.08783 R14 3.53499 0.00106 0.00151 0.00000 0.00138 3.53637 R15 2.06711 -0.00785 -0.01929 0.00000 -0.01929 2.04782 R16 2.05202 -0.01505 -0.03188 0.00000 -0.03188 2.02015 R17 2.05666 -0.00796 -0.02014 0.00000 -0.02014 2.03652 R18 2.05439 -0.01688 -0.03613 0.00000 -0.03613 2.01826 R19 3.21399 -0.00008 0.00037 0.00000 -0.00002 3.21397 R20 2.75741 -0.00323 -0.00266 0.00000 -0.00266 2.75475 A1 2.02547 -0.00286 -0.00792 0.00000 -0.00813 2.01734 A2 2.18350 0.00157 0.00413 0.00000 0.00418 2.18768 A3 2.07368 0.00141 0.00422 0.00000 0.00427 2.07795 A4 2.01478 -0.00279 -0.00742 0.00000 -0.00765 2.00713 A5 2.19056 0.00170 0.00445 0.00000 0.00450 2.19506 A6 2.07742 0.00121 0.00339 0.00000 0.00345 2.08086 A7 1.88796 0.00350 0.00330 0.00000 0.00331 1.89127 A8 1.89702 0.00554 0.01279 0.00000 0.01315 1.91017 A9 2.00386 -0.00459 -0.00717 0.00000 -0.00747 1.99639 A10 1.87901 -0.01133 -0.02965 0.00000 -0.02974 1.84928 A11 1.98643 0.00406 0.01219 0.00000 0.01241 1.99884 A12 1.80263 0.00216 0.00674 0.00000 0.00668 1.80931 A13 1.94101 0.00595 0.02314 0.00000 0.02338 1.96440 A14 1.83699 0.01476 0.04531 0.00000 0.04429 1.88129 A15 2.02924 0.00104 -0.00687 0.00000 -0.00927 2.01997 A16 1.95109 0.00658 0.02333 0.00000 0.02335 1.97443 A17 2.03073 0.00149 -0.00361 0.00000 -0.00607 2.02465 A18 1.87748 0.01291 0.04187 0.00000 0.04068 1.91816 A19 1.90647 0.00395 0.00594 0.00000 0.00597 1.91244 A20 1.98497 -0.00480 -0.00849 0.00000 -0.00878 1.97619 A21 1.81238 0.00551 0.01289 0.00000 0.01327 1.82565 A22 1.96940 0.00358 0.01105 0.00000 0.01120 1.98060 A23 1.86024 -0.00981 -0.02693 0.00000 -0.02694 1.83330 A24 1.91992 0.00126 0.00411 0.00000 0.00400 1.92392 A25 1.91747 0.02400 0.05163 0.00000 0.05023 1.96770 A26 2.28586 -0.02026 -0.04089 0.00000 -0.04222 2.24363 A27 1.90820 0.01046 0.04597 0.00000 0.04441 1.95260 A28 1.95327 0.01984 0.04090 0.00000 0.03936 1.99263 A29 2.25211 -0.01566 -0.03211 0.00000 -0.03358 2.21853 A30 1.89012 0.01176 0.05105 0.00000 0.04931 1.93943 A31 1.69703 -0.00489 -0.01167 0.00000 -0.01198 1.68505 A32 1.85777 0.00195 0.00445 0.00000 0.00453 1.86230 A33 1.94104 0.00169 0.00675 0.00000 0.00706 1.94811 A34 2.03627 -0.00149 -0.00410 0.00000 -0.00421 2.03206 D1 -0.00502 0.00015 0.00064 0.00000 0.00063 -0.00439 D2 -3.11465 -0.00428 -0.01352 0.00000 -0.01369 -3.12834 D3 3.10106 0.00432 0.01371 0.00000 0.01385 3.11491 D4 -0.00857 -0.00011 -0.00045 0.00000 -0.00047 -0.00904 D5 -0.93178 0.00892 0.02790 0.00000 0.02801 -0.90377 D6 3.13409 0.00460 0.01482 0.00000 0.01496 -3.13414 D7 1.04758 0.00208 0.00600 0.00000 0.00627 1.05385 D8 2.24297 0.00501 0.01567 0.00000 0.01566 2.25862 D9 0.02565 0.00070 0.00259 0.00000 0.00260 0.02826 D10 -2.06086 -0.00183 -0.00622 0.00000 -0.00609 -2.06694 D11 0.94030 -0.00999 -0.03095 0.00000 -0.03116 0.90914 D12 -1.09516 -0.00144 -0.00452 0.00000 -0.00473 -1.09989 D13 -3.10341 -0.00513 -0.01729 0.00000 -0.01744 -3.12086 D14 -2.23105 -0.00585 -0.01772 0.00000 -0.01781 -2.24886 D15 2.01668 0.00270 0.00871 0.00000 0.00862 2.02530 D16 0.00843 -0.00099 -0.00406 0.00000 -0.00409 0.00433 D17 -0.90952 0.00363 0.00887 0.00000 0.00936 -0.90016 D18 -3.12117 -0.01155 -0.02669 0.00000 -0.02753 3.13449 D19 1.13755 0.00595 0.00984 0.00000 0.01074 1.14830 D20 -1.07409 -0.00924 -0.02573 0.00000 -0.02614 -1.10023 D21 3.12432 0.00372 0.00632 0.00000 0.00689 3.13120 D22 0.91267 -0.01146 -0.02925 0.00000 -0.03000 0.88267 D23 0.92585 0.00150 0.00426 0.00000 0.00452 0.93037 D24 -1.11533 0.00058 0.00956 0.00000 0.00994 -1.10539 D25 3.06124 0.00007 0.00586 0.00000 0.00613 3.06737 D26 0.02355 0.00030 0.00298 0.00000 0.00304 0.02660 D27 -2.14266 -0.02450 -0.07126 0.00000 -0.07055 -2.21320 D28 2.12514 0.02557 0.07629 0.00000 0.07563 2.20077 D29 -0.04107 0.00078 0.00205 0.00000 0.00204 -0.03903 D30 1.85067 0.03263 0.11402 0.00000 0.11457 1.96524 D31 -0.61458 -0.00007 -0.00802 0.00000 -0.00812 -0.62269 D32 -0.30582 0.01285 0.05442 0.00000 0.05451 -0.25131 D33 -2.77107 -0.01985 -0.06763 0.00000 -0.06817 -2.83924 D34 0.87830 -0.00417 -0.01271 0.00000 -0.01322 0.86507 D35 3.10440 -0.00464 -0.01084 0.00000 -0.01143 3.09298 D36 -1.06966 -0.00750 -0.01708 0.00000 -0.01788 -1.08754 D37 3.12810 0.01249 0.03003 0.00000 0.03079 -3.12429 D38 -0.92897 0.01202 0.03190 0.00000 0.03258 -0.89639 D39 1.18015 0.00916 0.02566 0.00000 0.02613 1.20628 D40 0.20490 -0.01116 -0.04648 0.00000 -0.04659 0.15831 D41 2.64181 0.02232 0.07452 0.00000 0.07515 2.71696 D42 -1.99866 -0.03207 -0.10948 0.00000 -0.11012 -2.10878 D43 0.43824 0.00140 0.01151 0.00000 0.01162 0.44986 D44 -1.00951 -0.00222 -0.00732 0.00000 -0.00759 -1.01710 D45 0.99226 -0.00174 -0.00328 0.00000 -0.00335 0.98891 D46 1.00286 0.00062 -0.00593 0.00000 -0.00633 0.99653 D47 3.00463 0.00110 -0.00189 0.00000 -0.00209 3.00254 D48 -3.13982 -0.00041 -0.00689 0.00000 -0.00711 3.13626 D49 -1.13805 0.00008 -0.00284 0.00000 -0.00287 -1.14092 D50 0.06665 0.00071 0.00233 0.00000 0.00228 0.06893 D51 -1.86740 0.00034 0.00086 0.00000 0.00087 -1.86653 Item Value Threshold Converged? Maximum Force 0.161764 0.000450 NO RMS Force 0.024434 0.000300 NO Maximum Displacement 0.334176 0.001800 NO RMS Displacement 0.088591 0.001200 NO Predicted change in Energy=-1.424085D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925489 1.205392 1.132855 2 6 0 0.614782 1.898293 0.032314 3 6 0 -0.257773 1.166621 -0.956297 4 6 0 -1.468749 0.636411 -0.221766 5 6 0 -1.111852 -0.123919 0.967375 6 6 0 0.355402 -0.176054 1.209177 7 1 0 0.945275 2.901103 -0.196900 8 1 0 1.558949 1.558761 1.938349 9 1 0 0.630009 -0.710124 2.136543 10 6 0 -2.284741 -0.040526 -1.163600 11 6 0 -1.661752 -1.423937 1.060515 12 1 0 -2.327571 -1.109194 -0.989155 13 1 0 -2.460309 0.202929 -2.189611 14 1 0 -2.158690 -1.758064 0.164518 15 1 0 -1.273790 -2.249465 1.616081 16 16 0 1.061961 -1.060979 -0.280688 17 8 0 0.444948 0.007355 -1.451388 18 8 0 2.512743 -0.963936 -0.176526 19 1 0 -0.491963 1.742600 -1.873962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337102 0.000000 3 C 2.401284 1.507995 0.000000 4 C 2.809113 2.449083 1.512324 0.000000 5 C 2.438280 2.818678 2.468898 1.455861 0.000000 6 C 1.496401 2.398999 2.620693 2.456669 1.487959 7 H 2.155012 1.080459 2.243309 3.310130 3.839019 8 H 1.083957 2.153997 3.439946 3.831943 3.302633 9 H 2.182636 3.351396 3.725049 3.432137 2.178227 10 C 4.139033 3.687338 2.368286 1.418146 2.433860 11 C 3.689501 4.156563 3.570669 2.434446 1.414606 12 H 4.521353 4.329644 3.076439 2.091314 2.505344 13 H 4.848437 4.155405 2.702023 2.245776 3.448438 14 H 4.385420 4.591140 3.663808 2.521654 2.100209 15 H 4.123878 4.824823 4.395345 3.426947 2.228226 16 S 2.674540 3.009191 2.675882 3.047802 2.676043 17 O 2.888689 2.409536 1.443201 2.360067 2.879457 18 O 2.989956 3.440673 3.580932 4.291321 3.892535 19 H 3.367300 2.209754 1.108471 2.215292 3.455626 6 7 8 9 10 6 C 0.000000 7 H 3.434224 0.000000 8 H 2.233786 2.595721 0.000000 9 H 1.104830 4.311069 2.459686 0.000000 10 C 3.552294 4.474449 5.191701 4.453658 0.000000 11 C 2.376599 5.204195 4.476605 2.630500 2.692328 12 H 3.591902 5.236570 5.549171 4.321635 1.083659 13 H 4.429855 4.780067 5.918849 5.394381 1.069015 14 H 3.148766 5.610085 5.288539 3.572660 2.174792 15 H 2.668122 5.894022 4.757190 2.502979 3.691620 16 S 1.871367 3.964685 3.469029 2.480461 3.608499 17 O 2.668381 3.193406 3.890781 3.663642 2.745234 18 O 2.682359 4.170839 3.427305 2.993225 4.984260 19 H 3.728942 2.494057 4.332869 4.833098 2.626443 11 12 13 14 15 11 C 0.000000 12 H 2.177964 0.000000 13 H 3.721251 1.783362 0.000000 14 H 1.077683 1.334359 3.078700 0.000000 15 H 1.068019 3.032808 4.680316 1.769621 0.000000 16 S 3.057642 3.463116 4.200932 3.325165 3.235114 17 O 3.577210 3.024434 3.003954 3.536493 4.178116 18 O 4.378159 4.910204 5.490477 4.750708 4.382220 19 H 4.472865 3.505006 2.518850 4.380414 5.359873 16 17 18 19 16 S 0.000000 17 O 1.700758 0.000000 18 O 1.457751 2.616191 0.000000 19 H 3.579561 2.016792 4.385760 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901987 -0.862376 1.478051 2 6 0 -0.440319 -1.855139 0.710507 3 6 0 0.484832 -1.424787 -0.399872 4 6 0 1.581221 -0.571360 0.197386 5 6 0 1.060680 0.510338 1.021096 6 6 0 -0.424161 0.509051 1.117375 7 1 0 -0.686611 -2.901846 0.816046 8 1 0 -1.592982 -0.978564 2.305087 9 1 0 -0.822984 1.297786 1.780313 10 6 0 2.448598 -0.181591 -0.854695 11 6 0 1.521479 1.809325 0.702652 12 1 0 2.411007 0.882518 -1.056125 13 1 0 2.742252 -0.740184 -1.717560 14 1 0 2.087297 1.864685 -0.212872 15 1 0 1.031210 2.735531 0.908673 16 16 0 -1.024683 0.772084 -0.635394 17 8 0 -0.229787 -0.568653 -1.315942 18 8 0 -2.470373 0.586042 -0.615292 19 1 0 0.844967 -2.253147 -1.042389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5784298 1.1117817 1.0121895 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 357.8106120531 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999298 -0.027042 -0.018439 -0.018229 Ang= -4.29 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) = 0.928984477969E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0027 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 0.006825101 -0.000451146 0.006227190 2 6 0.003620274 0.004879346 -0.005190230 3 6 0.005306907 0.042737598 0.003983494 4 6 -0.033036970 -0.053127646 -0.071406623 5 6 -0.012012898 -0.095831108 -0.010889623 6 6 0.010291197 0.027272698 0.030438474 7 1 -0.000055928 0.000162349 -0.000240335 8 1 -0.000035548 -0.000154548 0.000127540 9 1 0.001867454 -0.000684556 0.001421987 10 6 0.045921155 0.032030406 0.024450488 11 6 0.040480141 0.043996035 -0.002385366 12 1 -0.032928190 -0.002397523 -0.005996659 13 1 -0.004925455 0.011019907 0.002875905 14 1 -0.027928902 -0.012432086 0.015511542 15 1 -0.004969776 0.005501436 0.012653060 16 16 0.004327743 -0.001598221 -0.000757868 17 8 -0.001016281 -0.001379712 0.000911198 18 8 -0.002357081 -0.000440811 -0.000489136 19 1 0.000627056 0.000897583 -0.001245037 ------------------------------------------------------------------- Cartesian Forces: Max 0.095831108 RMS 0.023796920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053161191 RMS 0.015550566 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00495 0.01187 0.01285 Eigenvalues --- 0.01289 0.01313 0.01707 0.01846 0.01992 Eigenvalues --- 0.02754 0.04903 0.05121 0.05327 0.06868 Eigenvalues --- 0.07831 0.08002 0.10479 0.11065 0.12248 Eigenvalues --- 0.13453 0.13849 0.14389 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16011 0.16645 0.17392 Eigenvalues --- 0.18271 0.20232 0.21598 0.22104 0.25988 Eigenvalues --- 0.28517 0.29219 0.30992 0.32859 0.32957 Eigenvalues --- 0.33295 0.33737 0.33935 0.34250 0.34375 Eigenvalues --- 0.35566 0.35997 0.37498 0.49887 0.52184 Eigenvalues --- 0.91659 RFO step: Lambda=-1.12268367D-01 EMin= 2.29705828D-03 Quartic linear search produced a step of 0.20437. Iteration 1 RMS(Cart)= 0.17138196 RMS(Int)= 0.02208818 Iteration 2 RMS(Cart)= 0.02403682 RMS(Int)= 0.00417187 Iteration 3 RMS(Cart)= 0.00071178 RMS(Int)= 0.00412619 Iteration 4 RMS(Cart)= 0.00000370 RMS(Int)= 0.00412619 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00412619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52676 0.00017 -0.00174 -0.00321 -0.00657 2.52019 R2 2.82779 0.00147 -0.00005 0.00151 0.00082 2.82860 R3 2.04838 0.00002 0.00010 0.00010 0.00019 2.04858 R4 2.84970 0.00133 -0.00066 0.00139 -0.00004 2.84966 R5 2.04177 0.00018 0.00012 0.00044 0.00057 2.04234 R6 2.85788 0.01949 -0.00808 0.04793 0.04136 2.89924 R7 2.72725 0.00461 -0.00009 0.00944 0.00848 2.73574 R8 2.09471 0.00136 0.00024 0.00315 0.00339 2.09810 R9 2.75118 0.05316 -0.02872 0.13288 0.10853 2.85971 R10 2.67991 -0.03821 -0.07941 -0.13524 -0.21465 2.46525 R11 2.81184 0.02171 -0.01018 0.04806 0.03959 2.85142 R12 2.67322 -0.03531 -0.08209 -0.12542 -0.20751 2.46571 R13 2.08783 0.00199 0.00034 0.00455 0.00488 2.09271 R14 3.53637 0.00487 0.00028 0.01547 0.01505 3.55143 R15 2.04782 0.00270 -0.00394 0.00416 0.00022 2.04803 R16 2.02015 0.00056 -0.00651 -0.00180 -0.00832 2.01183 R17 2.03652 0.00384 -0.00412 0.00642 0.00230 2.03883 R18 2.01826 0.00052 -0.00738 -0.00223 -0.00961 2.00865 R19 3.21397 0.01127 0.00000 0.02550 0.02277 3.23674 R20 2.75475 -0.00241 -0.00054 -0.00279 -0.00333 2.75141 A1 2.01734 0.00324 -0.00166 0.00838 0.00573 2.02307 A2 2.18768 -0.00138 0.00085 -0.00332 -0.00200 2.18568 A3 2.07795 -0.00184 0.00087 -0.00494 -0.00360 2.07435 A4 2.00713 0.00386 -0.00156 0.01066 0.00797 2.01510 A5 2.19506 -0.00166 0.00092 -0.00437 -0.00292 2.19215 A6 2.08086 -0.00217 0.00070 -0.00618 -0.00494 2.07592 A7 1.89127 0.01649 0.00068 0.04968 0.05089 1.94216 A8 1.91017 -0.00452 0.00269 -0.00838 -0.00452 1.90564 A9 1.99639 -0.00777 -0.00153 -0.03332 -0.03509 1.96130 A10 1.84928 -0.00865 -0.00608 -0.03669 -0.04148 1.80780 A11 1.99884 -0.00468 0.00254 -0.00502 -0.00292 1.99592 A12 1.80931 0.00789 0.00137 0.03010 0.03020 1.83951 A13 1.96440 -0.00917 0.00478 -0.02186 -0.01919 1.94521 A14 1.88129 0.00018 0.00905 0.03683 0.03274 1.91402 A15 2.01997 0.03522 -0.00190 0.15865 0.15070 2.17067 A16 1.97443 -0.00979 0.00477 -0.02534 -0.02260 1.95183 A17 2.02465 0.03469 -0.00124 0.15417 0.14629 2.17094 A18 1.91816 -0.00040 0.00831 0.03656 0.03116 1.94932 A19 1.91244 0.01631 0.00122 0.05197 0.05367 1.96611 A20 1.97619 -0.00687 -0.00179 -0.03191 -0.03392 1.94227 A21 1.82565 -0.00451 0.00271 -0.01022 -0.00622 1.81943 A22 1.98060 -0.00471 0.00229 -0.00657 -0.00469 1.97592 A23 1.83330 -0.00823 -0.00551 -0.03426 -0.03823 1.79507 A24 1.92392 0.00795 0.00082 0.03070 0.03001 1.95392 A25 1.96770 0.04335 0.01027 0.17097 0.17255 2.14025 A26 2.24363 -0.01951 -0.00863 -0.05551 -0.07281 2.17082 A27 1.95260 -0.00869 0.00908 -0.01487 -0.01480 1.93780 A28 1.99263 0.04105 0.00804 0.16634 0.16235 2.15498 A29 2.21853 -0.01372 -0.00686 -0.03122 -0.05011 2.16842 A30 1.93943 -0.00845 0.01008 -0.00983 -0.01222 1.92721 A31 1.68505 0.00214 -0.00245 0.00503 0.00133 1.68637 A32 1.86230 0.00004 0.00093 0.00064 0.00184 1.86413 A33 1.94811 -0.00681 0.00144 -0.01397 -0.01206 1.93605 A34 2.03206 -0.00045 -0.00086 -0.00085 -0.00188 2.03019 D1 -0.00439 0.00037 0.00013 0.00100 0.00119 -0.00320 D2 -3.12834 -0.00154 -0.00280 -0.00685 -0.00937 -3.13771 D3 3.11491 0.00193 0.00283 0.00724 0.00987 3.12478 D4 -0.00904 0.00002 -0.00010 -0.00060 -0.00069 -0.00973 D5 -0.90377 0.00424 0.00572 0.01872 0.02304 -0.88073 D6 -3.13414 0.00257 0.00306 0.00995 0.01274 -3.12140 D7 1.05385 -0.00043 0.00128 -0.00333 -0.00133 1.05252 D8 2.25862 0.00278 0.00320 0.01288 0.01493 2.27355 D9 0.02826 0.00111 0.00053 0.00412 0.00463 0.03288 D10 -2.06694 -0.00189 -0.00124 -0.00916 -0.00943 -2.07638 D11 0.90914 -0.00405 -0.00637 -0.02042 -0.02540 0.88373 D12 -1.09989 -0.00038 -0.00097 0.00047 -0.00119 -1.10108 D13 -3.12086 -0.00250 -0.00357 -0.01134 -0.01468 -3.13553 D14 -2.24886 -0.00228 -0.00364 -0.01312 -0.01558 -2.26444 D15 2.02530 0.00139 0.00176 0.00777 0.00863 2.03394 D16 0.00433 -0.00072 -0.00084 -0.00404 -0.00485 -0.00052 D17 -0.90016 0.01089 0.00191 0.03597 0.03604 -0.86412 D18 3.13449 -0.02872 -0.00563 -0.18550 -0.18820 2.94629 D19 1.14830 0.00926 0.00220 0.03161 0.03286 1.18115 D20 -1.10023 -0.03035 -0.00534 -0.18986 -0.19139 -1.29162 D21 3.13120 0.01105 0.00141 0.04267 0.04229 -3.10969 D22 0.88267 -0.02857 -0.00613 -0.17880 -0.18195 0.70072 D23 0.93037 -0.00193 0.00092 -0.00837 -0.00644 0.92393 D24 -1.10539 -0.01434 0.00203 -0.04263 -0.04136 -1.14675 D25 3.06737 -0.00888 0.00125 -0.03467 -0.03297 3.03440 D26 0.02660 -0.00008 0.00062 0.00106 0.00153 0.02813 D27 -2.21320 -0.02236 -0.01442 -0.17104 -0.18749 -2.40070 D28 2.20077 0.02164 0.01546 0.16592 0.18314 2.38391 D29 -0.03903 -0.00065 0.00042 -0.00618 -0.00588 -0.04491 D30 1.96524 0.03015 0.02341 0.21779 0.24996 2.21520 D31 -0.62269 -0.00298 -0.00166 -0.00508 0.00001 -0.62268 D32 -0.25131 0.01542 0.01114 0.09476 0.09915 -0.15216 D33 -2.83924 -0.01771 -0.01393 -0.12811 -0.15080 -2.99004 D34 0.86507 -0.01080 -0.00270 -0.03641 -0.03717 0.82790 D35 3.09298 -0.01030 -0.00234 -0.04165 -0.04210 3.05087 D36 -1.08754 -0.00864 -0.00365 -0.03034 -0.03295 -1.12049 D37 -3.12429 0.02851 0.00629 0.18802 0.19093 -2.93337 D38 -0.89639 0.02901 0.00666 0.18277 0.18599 -0.71040 D39 1.20628 0.03067 0.00534 0.19408 0.19515 1.40143 D40 0.15831 -0.01631 -0.00952 -0.10309 -0.10614 0.05217 D41 2.71696 0.02144 0.01536 0.15456 0.17908 2.89604 D42 -2.10878 -0.03256 -0.02250 -0.23708 -0.26874 -2.37752 D43 0.44986 0.00519 0.00238 0.02058 0.01648 0.46635 D44 -1.01710 0.00223 -0.00155 0.00622 0.00373 -1.01337 D45 0.98891 -0.00428 -0.00068 -0.00673 -0.00827 0.98064 D46 0.99653 0.01511 -0.00129 0.04566 0.04502 1.04155 D47 3.00254 0.00860 -0.00043 0.03272 0.03303 3.03557 D48 3.13626 0.00885 -0.00145 0.03391 0.03209 -3.11484 D49 -1.14092 0.00234 -0.00059 0.02097 0.02010 -1.12082 D50 0.06893 -0.00028 0.00047 0.00125 0.00169 0.07062 D51 -1.86653 0.00055 0.00018 0.00201 0.00233 -1.86420 Item Value Threshold Converged? Maximum Force 0.053161 0.000450 NO RMS Force 0.015551 0.000300 NO Maximum Displacement 0.697485 0.001800 NO RMS Displacement 0.172075 0.001200 NO Predicted change in Energy=-1.097431D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891168 1.185953 1.131051 2 6 0 0.584847 1.876456 0.031990 3 6 0 -0.233617 1.133082 -0.993435 4 6 0 -1.467701 0.482200 -0.355316 5 6 0 -1.099370 -0.308151 0.881507 6 6 0 0.375706 -0.218240 1.186249 7 1 0 0.877705 2.896553 -0.172161 8 1 0 1.482716 1.558982 1.959366 9 1 0 0.655881 -0.712216 2.136961 10 6 0 -2.271530 0.055210 -1.289877 11 6 0 -1.581538 -1.484536 1.174986 12 1 0 -2.638205 -0.964062 -1.324483 13 1 0 -2.428900 0.549567 -2.219527 14 1 0 -2.258562 -2.027035 0.533611 15 1 0 -1.175296 -2.129635 1.915691 16 16 0 1.161502 -1.058103 -0.300038 17 8 0 0.529682 0.005353 -1.484766 18 8 0 2.601559 -0.890508 -0.165716 19 1 0 -0.453680 1.752396 -1.888260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333627 0.000000 3 C 2.404450 1.507974 0.000000 4 C 2.875555 2.511356 1.534212 0.000000 5 C 2.501373 2.886308 2.518351 1.513292 0.000000 6 C 1.496832 2.400792 2.635976 2.503035 1.508907 7 H 2.150510 1.080760 2.240392 3.370990 3.910137 8 H 1.084060 2.149822 3.441835 3.901560 3.363798 9 H 2.161079 3.337240 3.741085 3.485351 2.195527 10 C 4.140306 3.636366 2.324387 1.304557 2.494173 11 C 3.639742 4.158838 3.656620 2.494561 1.304798 12 H 4.807150 4.505178 3.207749 2.097866 2.768506 13 H 4.759644 3.989064 2.581290 2.098506 3.481342 14 H 4.538835 4.855289 4.051989 2.777033 2.102217 15 H 3.984854 4.763947 4.471587 3.473420 2.095973 16 S 2.675236 3.009055 2.688578 3.047670 2.658951 17 O 2.892575 2.409278 1.447690 2.343625 2.889869 18 O 2.986424 3.429622 3.580259 4.298738 3.890076 19 H 3.353463 2.186616 1.110265 2.234179 3.512033 6 7 8 9 10 6 C 0.000000 7 H 3.434998 0.000000 8 H 2.231972 2.588154 0.000000 9 H 1.107413 4.290042 2.423538 0.000000 10 C 3.635084 4.386365 5.187801 4.571859 0.000000 11 C 2.331188 5.201598 4.389523 2.554979 2.987049 12 H 3.992954 5.347319 5.842209 4.784979 1.083773 13 H 4.478242 4.542432 5.812298 5.485158 1.064614 14 H 3.261448 5.880136 5.374891 3.576794 2.767855 15 H 2.567318 5.816915 4.546739 2.326208 4.031245 16 S 1.879333 3.966888 3.472351 2.512818 3.742320 17 O 2.684776 3.194228 3.896676 3.694285 2.808426 18 O 2.689642 4.160954 3.430420 3.019896 5.089707 19 H 3.744848 2.454929 4.311759 4.848488 2.557944 11 12 13 14 15 11 C 0.000000 12 H 2.763111 0.000000 13 H 4.047014 1.770872 0.000000 14 H 1.078901 2.174064 3.774608 0.000000 15 H 1.062933 3.741308 5.084257 1.759015 0.000000 16 S 3.143534 3.936509 4.377217 3.651114 3.393856 17 O 3.708275 3.316770 3.096651 3.997343 4.362136 18 O 4.432680 5.366868 5.621163 5.039993 4.486906 19 H 4.597093 3.531167 2.336242 4.838094 5.482785 16 17 18 19 16 S 0.000000 17 O 1.712810 0.000000 18 O 1.455986 2.614409 0.000000 19 H 3.609732 2.044986 4.391649 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836775 -0.542993 1.635415 2 6 0 -0.349687 -1.658274 1.090022 3 6 0 0.531076 -1.458159 -0.117535 4 6 0 1.627771 -0.421507 0.158909 5 6 0 1.055286 0.841845 0.764099 6 6 0 -0.435412 0.738158 0.973549 7 1 0 -0.540538 -2.663768 1.437299 8 1 0 -1.495902 -0.503506 2.495170 9 1 0 -0.864281 1.613598 1.498944 10 6 0 2.506026 -0.443722 -0.805478 11 6 0 1.411303 2.049662 0.422152 12 1 0 2.799032 0.446580 -1.349604 13 1 0 2.810797 -1.324019 -1.320838 14 1 0 2.119986 2.261188 -0.363376 15 1 0 0.872171 2.928178 0.681717 16 16 0 -1.093723 0.579063 -0.779508 17 8 0 -0.246865 -0.855114 -1.179115 18 8 0 -2.523385 0.325724 -0.670969 19 1 0 0.902767 -2.418198 -0.533296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5513377 1.0864095 0.9815915 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.6117659581 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994138 0.106561 -0.004526 -0.017712 Ang= 12.41 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) = 0.306083337599E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0009 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 0.001022906 -0.004607810 0.008250170 2 6 -0.002474443 0.004990965 -0.006873641 3 6 0.008123424 0.029550219 0.011788532 4 6 0.051290717 -0.015096476 0.030143967 5 6 0.033970926 0.028303554 -0.046632887 6 6 0.007393946 0.026884866 0.017712321 7 1 0.000398737 0.000109226 -0.000586818 8 1 0.000448431 -0.000483381 0.000087866 9 1 0.001115138 -0.001831504 -0.001401306 10 6 -0.034266889 -0.029152853 -0.030693726 11 6 -0.025592790 -0.047740684 -0.000971134 12 1 -0.020041704 0.003826857 0.007837690 13 1 -0.003498175 0.006097797 -0.009231977 14 1 -0.017621859 0.003811356 0.007919284 15 1 0.000277395 -0.005677357 0.011635851 16 16 -0.000337766 0.002879487 -0.000801034 17 8 -0.000493354 0.001257488 0.003293717 18 8 -0.000467406 -0.000436521 -0.000042730 19 1 0.000752765 -0.002685231 -0.001434145 ------------------------------------------------------------------- Cartesian Forces: Max 0.051290717 RMS 0.017443495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064899648 RMS 0.011976618 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.23D-02 DEPred=-1.10D-01 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 8.61D-01 DXNew= 8.4853D-01 2.5843D+00 Trust test= 5.68D-01 RLast= 8.61D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00486 0.00491 0.00550 Eigenvalues --- 0.01149 0.01288 0.01656 0.01924 0.02006 Eigenvalues --- 0.02145 0.04814 0.05051 0.05395 0.06953 Eigenvalues --- 0.07268 0.08186 0.10488 0.11376 0.12504 Eigenvalues --- 0.13937 0.14981 0.15308 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16078 0.16646 0.19470 Eigenvalues --- 0.20465 0.21717 0.22110 0.26323 0.27966 Eigenvalues --- 0.29246 0.30929 0.32179 0.32863 0.33294 Eigenvalues --- 0.33600 0.33818 0.34215 0.34369 0.35566 Eigenvalues --- 0.35993 0.36360 0.37696 0.48745 0.51926 Eigenvalues --- 0.91650 RFO step: Lambda=-7.46582276D-02 EMin= 2.27660771D-03 Quartic linear search produced a step of 0.11677. Iteration 1 RMS(Cart)= 0.11141748 RMS(Int)= 0.02036624 Iteration 2 RMS(Cart)= 0.02884259 RMS(Int)= 0.00451004 Iteration 3 RMS(Cart)= 0.00113737 RMS(Int)= 0.00440221 Iteration 4 RMS(Cart)= 0.00000463 RMS(Int)= 0.00440221 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00440221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52019 0.00584 -0.00077 0.00977 0.00659 2.52678 R2 2.82860 -0.00196 0.00010 -0.00363 -0.00461 2.82399 R3 2.04858 0.00015 0.00002 0.00035 0.00037 2.04895 R4 2.84966 -0.00124 0.00000 -0.00189 -0.00291 2.84675 R5 2.04234 0.00032 0.00007 0.00066 0.00073 2.04307 R6 2.89924 0.01455 0.00483 0.01496 0.02055 2.91979 R7 2.73574 -0.00259 0.00099 -0.00494 -0.00383 2.73190 R8 2.09810 -0.00049 0.00040 -0.00150 -0.00110 2.09699 R9 2.85971 -0.00892 0.01267 -0.09558 -0.08072 2.77899 R10 2.46525 0.06490 -0.02507 0.14314 0.11807 2.58333 R11 2.85142 0.01351 0.00462 0.00855 0.01409 2.86551 R12 2.46571 0.06477 -0.02423 0.13815 0.11392 2.57963 R13 2.09271 -0.00010 0.00057 -0.00084 -0.00027 2.09244 R14 3.55143 -0.00104 0.00176 -0.00245 -0.00067 3.55075 R15 2.04803 0.00293 0.00003 0.00225 0.00228 2.05031 R16 2.01183 0.01141 -0.00097 0.01875 0.01778 2.02961 R17 2.03883 0.00443 0.00027 0.00480 0.00506 2.04389 R18 2.00865 0.01166 -0.00112 0.01881 0.01769 2.02634 R19 3.23674 -0.00089 0.00266 0.00089 0.00378 3.24052 R20 2.75141 -0.00052 -0.00039 -0.00017 -0.00056 2.75085 A1 2.02307 -0.00086 0.00067 -0.00161 -0.00102 2.02205 A2 2.18568 0.00087 -0.00023 0.00234 0.00214 2.18783 A3 2.07435 -0.00001 -0.00042 -0.00068 -0.00107 2.07328 A4 2.01510 -0.00105 0.00093 -0.00159 -0.00072 2.01438 A5 2.19215 0.00086 -0.00034 0.00204 0.00172 2.19386 A6 2.07592 0.00019 -0.00058 -0.00041 -0.00098 2.07494 A7 1.94216 0.00238 0.00594 -0.00199 0.00586 1.94802 A8 1.90564 0.00006 -0.00053 -0.00152 -0.00172 1.90392 A9 1.96130 -0.00100 -0.00410 0.00096 -0.00452 1.95678 A10 1.80780 -0.00145 -0.00484 -0.01321 -0.01877 1.78903 A11 1.99592 -0.00027 -0.00034 0.00905 0.00815 2.00407 A12 1.83951 0.00011 0.00353 0.00547 0.00952 1.84903 A13 1.94521 -0.00099 -0.00224 0.01533 0.01174 1.95696 A14 1.91402 0.02843 0.00382 0.14684 0.14382 2.05784 A15 2.17067 -0.01544 0.01760 -0.04305 -0.03959 2.13108 A16 1.95183 0.00030 -0.00264 0.01680 0.01307 1.96491 A17 2.17094 -0.01583 0.01708 -0.04207 -0.03892 2.13202 A18 1.94932 0.02638 0.00364 0.13437 0.13049 2.07981 A19 1.96611 0.00222 0.00627 0.00059 0.00863 1.97474 A20 1.94227 -0.00138 -0.00396 -0.00197 -0.00713 1.93514 A21 1.81943 0.00009 -0.00073 -0.00235 -0.00272 1.81671 A22 1.97592 0.00017 -0.00055 0.01051 0.00945 1.98537 A23 1.79507 -0.00160 -0.00446 -0.01589 -0.02104 1.77403 A24 1.95392 0.00054 0.00350 0.00739 0.01144 1.96537 A25 2.14025 0.00767 0.02015 0.02697 0.03341 2.17366 A26 2.17082 -0.00101 -0.00850 0.01309 -0.00912 2.16170 A27 1.93780 -0.00188 -0.00173 0.02541 0.00997 1.94777 A28 2.15498 0.00465 0.01896 0.01444 0.01892 2.17390 A29 2.16842 0.00136 -0.00585 0.02111 0.00078 2.16920 A30 1.92721 -0.00129 -0.00143 0.02852 0.01262 1.93983 A31 1.68637 -0.00004 0.00016 0.00080 0.00033 1.68670 A32 1.86413 0.00027 0.00021 0.00169 0.00197 1.86610 A33 1.93605 0.00008 -0.00141 0.00484 0.00302 1.93907 A34 2.03019 0.00058 -0.00022 -0.00096 -0.00187 2.02832 D1 -0.00320 0.00011 0.00014 0.00170 0.00187 -0.00133 D2 -3.13771 0.00005 -0.00109 -0.00506 -0.00663 3.13885 D3 3.12478 0.00005 0.00115 0.00598 0.00763 3.13241 D4 -0.00973 -0.00001 -0.00008 -0.00078 -0.00087 -0.01060 D5 -0.88073 0.00085 0.00269 0.02005 0.02323 -0.85750 D6 -3.12140 -0.00005 0.00149 0.00689 0.00916 -3.11224 D7 1.05252 -0.00002 -0.00015 0.00052 0.00089 1.05342 D8 2.27355 0.00090 0.00174 0.01604 0.01784 2.29140 D9 0.03288 0.00000 0.00054 0.00288 0.00378 0.03666 D10 -2.07638 0.00003 -0.00110 -0.00350 -0.00449 -2.08087 D11 0.88373 -0.00079 -0.00297 -0.02212 -0.02548 0.85825 D12 -1.10108 -0.00038 -0.00014 -0.00421 -0.00508 -1.10615 D13 -3.13553 0.00004 -0.00171 -0.01057 -0.01304 3.13461 D14 -2.26444 -0.00073 -0.00182 -0.01583 -0.01759 -2.28202 D15 2.03394 -0.00032 0.00101 0.00209 0.00282 2.03676 D16 -0.00052 0.00010 -0.00057 -0.00428 -0.00515 -0.00566 D17 -0.86412 0.00032 0.00421 0.00816 0.01334 -0.85078 D18 2.94629 -0.00603 -0.02198 -0.10236 -0.12878 2.81751 D19 1.18115 0.00070 0.00384 -0.00198 0.00355 1.18470 D20 -1.29162 -0.00565 -0.02235 -0.11251 -0.13858 -1.43020 D21 -3.10969 -0.00017 0.00494 0.00080 0.00727 -3.10242 D22 0.70072 -0.00652 -0.02125 -0.10973 -0.13485 0.56587 D23 0.92393 0.00089 -0.00075 0.00186 0.00149 0.92542 D24 -1.14675 -0.00112 -0.00483 0.01185 0.00530 -1.14145 D25 3.03440 -0.00020 -0.00385 0.00532 0.00067 3.03507 D26 0.02813 0.00007 0.00018 0.00535 0.00549 0.03362 D27 -2.40070 -0.02706 -0.02189 -0.21017 -0.22264 -2.62334 D28 2.38391 0.02885 0.02139 0.22730 0.23928 2.62320 D29 -0.04491 0.00172 -0.00069 0.01177 0.01115 -0.03376 D30 2.21520 0.02736 0.02919 0.33773 0.36844 2.58364 D31 -0.62268 0.00697 0.00000 0.05025 0.05190 -0.57078 D32 -0.15216 0.00956 0.01158 0.16629 0.17622 0.02406 D33 -2.99004 -0.01083 -0.01761 -0.12119 -0.14032 -3.13036 D34 0.82790 -0.00050 -0.00434 -0.01491 -0.02024 0.80766 D35 3.05087 -0.00036 -0.00492 -0.00816 -0.01445 3.03642 D36 -1.12049 -0.00064 -0.00385 -0.00386 -0.00920 -1.12969 D37 -2.93337 0.00669 0.02229 0.10432 0.13079 -2.80258 D38 -0.71040 0.00683 0.02172 0.11106 0.13658 -0.57382 D39 1.40143 0.00654 0.02279 0.11536 0.14182 1.54325 D40 0.05217 -0.00720 -0.01239 -0.13389 -0.14466 -0.09249 D41 2.89604 0.01376 0.02091 0.15729 0.17954 3.07558 D42 -2.37752 -0.02534 -0.03138 -0.30874 -0.34146 -2.71899 D43 0.46635 -0.00438 0.00192 -0.01756 -0.01726 0.44909 D44 -1.01337 -0.00096 0.00044 -0.00391 -0.00364 -1.01702 D45 0.98064 -0.00081 -0.00097 0.00206 0.00026 0.98090 D46 1.04155 0.00087 0.00526 -0.01064 -0.00360 1.03795 D47 3.03557 0.00102 0.00386 -0.00467 0.00030 3.03587 D48 -3.11484 0.00037 0.00375 -0.00401 0.00055 -3.11428 D49 -1.12082 0.00051 0.00235 0.00195 0.00445 -1.11637 D50 0.07062 0.00004 0.00020 0.00155 0.00159 0.07222 D51 -1.86420 -0.00026 0.00027 -0.00198 -0.00155 -1.86576 Item Value Threshold Converged? Maximum Force 0.064900 0.000450 NO RMS Force 0.011977 0.000300 NO Maximum Displacement 0.547650 0.001800 NO RMS Displacement 0.130755 0.001200 NO Predicted change in Energy=-5.681078D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905997 1.199411 1.143441 2 6 0 0.604600 1.894964 0.041970 3 6 0 -0.139467 1.130769 -1.021849 4 6 0 -1.351594 0.372933 -0.435570 5 6 0 -0.994455 -0.399903 0.763501 6 6 0 0.459972 -0.226812 1.155974 7 1 0 0.847403 2.933619 -0.134425 8 1 0 1.443329 1.586061 2.002156 9 1 0 0.724436 -0.714518 2.114228 10 6 0 -2.328964 -0.036407 -1.299272 11 6 0 -1.643412 -1.551017 1.105902 12 1 0 -2.928009 -0.931836 -1.170705 13 1 0 -2.605610 0.500173 -2.187568 14 1 0 -2.508577 -1.944357 0.589577 15 1 0 -1.374409 -2.171473 1.938059 16 16 0 1.343388 -0.995286 -0.313579 17 8 0 0.697946 0.055868 -1.504820 18 8 0 2.767124 -0.759597 -0.122640 19 1 0 -0.367330 1.760675 -1.906547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337114 0.000000 3 C 2.405450 1.506433 0.000000 4 C 2.876293 2.524147 1.545086 0.000000 5 C 2.512743 2.888598 2.502287 1.470577 0.000000 6 C 1.494393 2.400803 2.635388 2.484850 1.516361 7 H 2.154960 1.081145 2.238683 3.388715 3.912938 8 H 1.084257 2.154348 3.443420 3.902023 3.379513 9 H 2.153721 3.334368 3.739839 3.463224 2.208626 10 C 4.237814 3.759643 2.496630 1.367037 2.483561 11 C 3.750434 4.249740 3.739138 2.482515 1.365082 12 H 4.959546 4.684090 3.471666 2.174380 2.786169 13 H 4.890393 4.149907 2.799717 2.158296 3.480628 14 H 4.674330 4.973140 4.203068 2.785564 2.169828 15 H 4.146629 4.903829 4.603362 3.479747 2.159262 16 S 2.670376 3.004291 2.687120 3.024869 2.641986 17 O 2.892104 2.404901 1.445661 2.333333 2.866571 18 O 2.984035 3.427871 3.581945 4.283034 3.881250 19 H 3.352433 2.181605 1.109681 2.249083 3.491495 6 7 8 9 10 6 C 0.000000 7 H 3.435631 0.000000 8 H 2.229243 2.595384 0.000000 9 H 1.107271 4.287245 2.412889 0.000000 10 C 3.720571 4.501914 5.268968 4.629801 0.000000 11 C 2.486010 5.277739 4.491381 2.706132 2.923848 12 H 4.170001 5.501759 5.959484 4.917150 1.084978 13 H 4.594080 4.696845 5.926791 5.574058 1.074021 14 H 3.476067 5.965017 5.484231 3.780136 2.690778 15 H 2.785375 5.940842 4.697108 2.561035 3.993744 16 S 1.878979 3.964138 3.469289 2.521146 3.921378 17 O 2.686330 3.190890 3.898201 3.700230 3.035283 18 O 2.691034 4.162369 3.430642 3.029552 5.279921 19 H 3.743470 2.447814 4.311257 4.846149 2.728789 11 12 13 14 15 11 C 0.000000 12 H 2.686357 0.000000 13 H 3.997519 1.785666 0.000000 14 H 1.081581 2.073576 3.701038 0.000000 15 H 1.072293 3.689822 5.066986 1.776604 0.000000 16 S 3.353317 4.357008 4.619828 4.068668 3.720176 17 O 3.857448 3.772895 3.402504 4.320785 4.594466 18 O 4.646341 5.793327 5.892131 5.453799 4.836545 19 H 4.655162 3.787895 2.584131 4.954072 5.590795 16 17 18 19 16 S 0.000000 17 O 1.714811 0.000000 18 O 1.455689 2.618568 0.000000 19 H 3.613782 2.050016 4.399874 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861832 -0.418814 1.659272 2 6 0 -0.472790 -1.590442 1.145648 3 6 0 0.378918 -1.502145 -0.093761 4 6 0 1.545139 -0.504869 0.086965 5 6 0 1.092988 0.782665 0.635064 6 6 0 -0.394102 0.799460 0.931093 7 1 0 -0.716412 -2.565745 1.543526 8 1 0 -1.482325 -0.294856 2.539747 9 1 0 -0.736846 1.720242 1.441715 10 6 0 2.604599 -0.596903 -0.772026 11 6 0 1.727714 1.956970 0.349444 12 1 0 3.204803 0.244954 -1.100979 13 1 0 2.952203 -1.520166 -1.196617 14 1 0 2.643311 2.036523 -0.220795 15 1 0 1.394329 2.920278 0.682168 16 16 0 -1.125465 0.612856 -0.789618 17 8 0 -0.391831 -0.893505 -1.154628 18 8 0 -2.564597 0.468623 -0.624915 19 1 0 0.676000 -2.503417 -0.468711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5737311 1.0317001 0.9304361 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5860309033 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999149 0.015562 -0.004565 0.037934 Ang= 4.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.836437089072E-02 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9998 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 -0.002408078 -0.001789669 0.004468379 2 6 -0.003962943 0.003298488 -0.002207143 3 6 -0.008779913 0.011312920 0.007322195 4 6 -0.009259696 -0.023656330 -0.041854100 5 6 0.004807357 -0.045395698 -0.004639550 6 6 -0.007322448 0.009302682 0.012117681 7 1 0.000861114 -0.000369746 -0.000506142 8 1 0.000771829 -0.000532733 -0.000418040 9 1 -0.000635662 -0.003094596 -0.002591495 10 6 0.014506725 0.015313016 0.022787330 11 6 0.008043953 0.026290715 0.000280273 12 1 -0.002533426 0.005970643 0.006211221 13 1 0.004054513 0.000904692 -0.003728804 14 1 -0.002468498 0.006164654 0.002657639 15 1 0.003895385 -0.000961954 0.001419402 16 16 -0.000514704 0.001702946 -0.002065073 17 8 0.001782717 0.000230838 0.002172904 18 8 -0.000368071 -0.000075109 -0.000048468 19 1 -0.000470154 -0.004615758 -0.001378210 ------------------------------------------------------------------- Cartesian Forces: Max 0.045395698 RMS 0.011135323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034068712 RMS 0.005477794 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.90D-02 DEPred=-5.68D-02 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 8.11D-01 DXNew= 1.4270D+00 2.4344D+00 Trust test= 6.86D-01 RLast= 8.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00230 0.00231 0.00315 0.00437 Eigenvalues --- 0.00900 0.01289 0.01611 0.01836 0.02019 Eigenvalues --- 0.02284 0.04797 0.05032 0.05425 0.06972 Eigenvalues --- 0.07309 0.08258 0.10539 0.11551 0.12428 Eigenvalues --- 0.13908 0.15208 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16149 0.16655 0.16862 0.20054 Eigenvalues --- 0.21235 0.21786 0.22220 0.26633 0.28071 Eigenvalues --- 0.29238 0.30936 0.32550 0.32862 0.33294 Eigenvalues --- 0.33680 0.33853 0.34226 0.34373 0.35566 Eigenvalues --- 0.35994 0.36551 0.37685 0.51548 0.59482 Eigenvalues --- 0.91649 RFO step: Lambda=-2.86989517D-02 EMin= 2.24000839D-03 Quartic linear search produced a step of 0.21289. Iteration 1 RMS(Cart)= 0.08567156 RMS(Int)= 0.01570910 Iteration 2 RMS(Cart)= 0.01966931 RMS(Int)= 0.00268555 Iteration 3 RMS(Cart)= 0.00064306 RMS(Int)= 0.00261549 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00261549 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00261549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52678 0.00291 0.00140 0.00931 0.00861 2.53539 R2 2.82399 -0.00144 -0.00098 -0.00059 -0.00260 2.82140 R3 2.04895 -0.00014 0.00008 -0.00038 -0.00030 2.04865 R4 2.84675 -0.00074 -0.00062 0.00003 -0.00139 2.84535 R5 2.04307 -0.00008 0.00015 -0.00032 -0.00016 2.04290 R6 2.91979 -0.00725 0.00437 -0.04329 -0.03801 2.88178 R7 2.73190 0.00005 -0.00082 -0.00258 -0.00347 2.72844 R8 2.09699 -0.00142 -0.00023 -0.00484 -0.00507 2.09192 R9 2.77899 0.01119 -0.01718 -0.00184 -0.01678 2.76221 R10 2.58333 -0.03407 0.02514 -0.11650 -0.09136 2.49196 R11 2.86551 -0.00719 0.00300 -0.04078 -0.03695 2.82856 R12 2.57963 -0.02997 0.02425 -0.09688 -0.07263 2.50700 R13 2.09244 -0.00103 -0.00006 -0.00402 -0.00408 2.08836 R14 3.55075 0.00088 -0.00014 0.00056 0.00041 3.55116 R15 2.05031 -0.00279 0.00048 -0.01041 -0.00992 2.04039 R16 2.02961 0.00249 0.00378 0.00464 0.00843 2.03804 R17 2.04389 -0.00154 0.00108 -0.00759 -0.00651 2.03738 R18 2.02634 0.00264 0.00377 0.00495 0.00872 2.03506 R19 3.24052 0.00029 0.00081 -0.00606 -0.00539 3.23513 R20 2.75085 -0.00038 -0.00012 -0.00004 -0.00016 2.75070 A1 2.02205 0.00041 -0.00022 0.00461 0.00418 2.02623 A2 2.18783 0.00003 0.00046 -0.00128 -0.00076 2.18707 A3 2.07328 -0.00045 -0.00023 -0.00344 -0.00362 2.06966 A4 2.01438 0.00027 -0.00015 0.00186 0.00169 2.01607 A5 2.19386 -0.00004 0.00037 -0.00067 -0.00035 2.19351 A6 2.07494 -0.00023 -0.00021 -0.00117 -0.00142 2.07352 A7 1.94802 0.00017 0.00125 -0.02478 -0.02185 1.92617 A8 1.90392 -0.00018 -0.00037 0.00075 0.00060 1.90452 A9 1.95678 0.00099 -0.00096 0.02530 0.02319 1.97997 A10 1.78903 0.00004 -0.00400 0.01099 0.00665 1.79568 A11 2.00407 -0.00117 0.00174 -0.00291 -0.00175 2.00232 A12 1.84903 0.00008 0.00203 -0.00985 -0.00758 1.84145 A13 1.95696 -0.00086 0.00250 0.01014 0.01120 1.96816 A14 2.05784 0.00412 0.03062 0.05007 0.07206 2.12990 A15 2.13108 0.00073 -0.00843 0.01693 -0.00407 2.12701 A16 1.96491 0.00012 0.00278 0.01198 0.01417 1.97908 A17 2.13202 0.00114 -0.00829 0.01543 -0.00428 2.12774 A18 2.07981 0.00213 0.02778 0.03664 0.05559 2.13540 A19 1.97474 -0.00001 0.00184 -0.02494 -0.02154 1.95320 A20 1.93514 0.00067 -0.00152 0.02338 0.02093 1.95607 A21 1.81671 -0.00028 -0.00058 0.00056 0.00022 1.81693 A22 1.98537 -0.00046 0.00201 0.00120 0.00277 1.98814 A23 1.77403 -0.00076 -0.00448 0.00232 -0.00277 1.77126 A24 1.96537 0.00078 0.00244 -0.00510 -0.00246 1.96291 A25 2.17366 -0.00206 0.00711 -0.05014 -0.04665 2.12701 A26 2.16170 -0.00168 -0.00194 0.01733 0.01178 2.17348 A27 1.94777 0.00371 0.00212 0.03262 0.03111 1.97888 A28 2.17390 -0.00237 0.00403 -0.04777 -0.04741 2.12649 A29 2.16920 -0.00151 0.00017 0.01315 0.00965 2.17885 A30 1.93983 0.00381 0.00269 0.03428 0.03327 1.97310 A31 1.68670 0.00081 0.00007 0.00682 0.00639 1.69309 A32 1.86610 -0.00031 0.00042 -0.00103 -0.00059 1.86551 A33 1.93907 -0.00034 0.00064 0.00245 0.00281 1.94188 A34 2.02832 0.00017 -0.00040 0.00360 0.00259 2.03090 D1 -0.00133 0.00000 0.00040 0.00032 0.00078 -0.00055 D2 3.13885 0.00063 -0.00141 0.01765 0.01594 -3.12840 D3 3.13241 -0.00062 0.00162 -0.01674 -0.01477 3.11764 D4 -0.01060 0.00002 -0.00018 0.00059 0.00039 -0.01021 D5 -0.85750 0.00014 0.00495 -0.00334 0.00181 -0.85569 D6 -3.11224 0.00020 0.00195 -0.00419 -0.00169 -3.11393 D7 1.05342 -0.00091 0.00019 -0.01074 -0.01011 1.04331 D8 2.29140 0.00070 0.00380 0.01253 0.01625 2.30765 D9 0.03666 0.00077 0.00080 0.01168 0.01275 0.04941 D10 -2.08087 -0.00034 -0.00096 0.00513 0.00434 -2.07653 D11 0.85825 0.00041 -0.00542 0.00699 0.00154 0.85979 D12 -1.10615 0.00037 -0.00108 0.00670 0.00491 -1.10125 D13 3.13461 -0.00021 -0.00278 0.00330 -0.00009 3.13452 D14 -2.28202 -0.00018 -0.00374 -0.00909 -0.01251 -2.29454 D15 2.03676 -0.00022 0.00060 -0.00938 -0.00915 2.02761 D16 -0.00566 -0.00079 -0.00110 -0.01277 -0.01415 -0.01981 D17 -0.85078 0.00011 0.00284 -0.01321 -0.00997 -0.86075 D18 2.81751 -0.00696 -0.02742 -0.15192 -0.18279 2.63472 D19 1.18470 0.00000 0.00075 -0.01731 -0.01536 1.16934 D20 -1.43020 -0.00707 -0.02950 -0.15603 -0.18817 -1.61837 D21 -3.10242 -0.00041 0.00155 -0.02368 -0.02114 -3.12356 D22 0.56587 -0.00747 -0.02871 -0.16240 -0.19396 0.37191 D23 0.92542 -0.00027 0.00032 -0.00269 -0.00202 0.92340 D24 -1.14145 -0.00040 0.00113 0.01973 0.01935 -1.12210 D25 3.03507 0.00086 0.00014 0.02211 0.02150 3.05656 D26 0.03362 0.00018 0.00117 0.00613 0.00750 0.04112 D27 -2.62334 -0.00756 -0.04740 -0.13954 -0.18000 -2.80334 D28 2.62320 0.00873 0.05094 0.16285 0.20631 2.82950 D29 -0.03376 0.00098 0.00237 0.01717 0.01881 -0.01496 D30 2.58364 0.01056 0.07844 0.27199 0.35161 2.93525 D31 -0.57078 0.00728 0.01105 0.25186 0.26437 -0.30642 D32 0.02406 0.00309 0.03752 0.11928 0.15534 0.17941 D33 -3.13036 -0.00018 -0.02987 0.09915 0.06810 -3.06226 D34 0.80766 -0.00034 -0.00431 0.00310 -0.00168 0.80598 D35 3.03642 0.00018 -0.00308 0.01484 0.01094 3.04736 D36 -1.12969 0.00040 -0.00196 0.01080 0.00760 -1.12209 D37 -2.80258 0.00687 0.02784 0.13773 0.16836 -2.63422 D38 -0.57382 0.00739 0.02908 0.14947 0.18098 -0.39285 D39 1.54325 0.00761 0.03019 0.14543 0.17764 1.72090 D40 -0.09249 -0.00150 -0.03080 -0.05475 -0.08457 -0.17706 D41 3.07558 0.00215 0.03822 -0.03796 0.00092 3.07650 D42 -2.71899 -0.00918 -0.07269 -0.20261 -0.27597 -2.99495 D43 0.44909 -0.00554 -0.00367 -0.18583 -0.19048 0.25861 D44 -1.01702 0.00072 -0.00078 0.01049 0.00945 -1.00757 D45 0.98090 0.00058 0.00005 0.01549 0.01481 0.99571 D46 1.03795 0.00031 -0.00077 -0.01568 -0.01505 1.02291 D47 3.03587 0.00017 0.00006 -0.01067 -0.00969 3.02618 D48 -3.11428 -0.00032 0.00012 -0.01537 -0.01469 -3.12897 D49 -1.11637 -0.00046 0.00095 -0.01037 -0.00933 -1.12570 D50 0.07222 -0.00030 0.00034 -0.00370 -0.00353 0.06869 D51 -1.86576 -0.00023 -0.00033 -0.00636 -0.00660 -1.87236 Item Value Threshold Converged? Maximum Force 0.034069 0.000450 NO RMS Force 0.005478 0.000300 NO Maximum Displacement 0.432302 0.001800 NO RMS Displacement 0.100547 0.001200 NO Predicted change in Energy=-2.132666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842934 1.173421 1.149457 2 6 0 0.543736 1.873438 0.044681 3 6 0 -0.109448 1.089640 -1.062626 4 6 0 -1.277325 0.274176 -0.517991 5 6 0 -0.922287 -0.497747 0.671395 6 6 0 0.486909 -0.276318 1.124802 7 1 0 0.742606 2.924926 -0.108646 8 1 0 1.332737 1.572300 2.030511 9 1 0 0.736144 -0.781411 2.075610 10 6 0 -2.322704 -0.032878 -1.260853 11 6 0 -1.642664 -1.536422 1.074140 12 1 0 -3.055054 -0.759356 -0.941941 13 1 0 -2.583783 0.461587 -2.183059 14 1 0 -2.604946 -1.762387 0.643641 15 1 0 -1.393815 -2.171708 1.907334 16 16 0 1.459967 -0.962105 -0.329235 17 8 0 0.805128 0.072799 -1.525462 18 8 0 2.861895 -0.660042 -0.079949 19 1 0 -0.347665 1.701352 -1.953976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341668 0.000000 3 C 2.409847 1.505695 0.000000 4 C 2.843330 2.488072 1.524974 0.000000 5 C 2.477368 2.857361 2.487435 1.461697 0.000000 6 C 1.493019 2.406521 2.646947 2.472718 1.496810 7 H 2.158856 1.081057 2.237040 3.357701 3.885231 8 H 1.084097 2.157945 3.446789 3.872004 3.349242 9 H 2.165764 3.348122 3.750251 3.448926 2.191501 10 C 4.157645 3.681703 2.489547 1.318690 2.431224 11 C 3.677924 4.179387 3.716547 2.438569 1.326647 12 H 4.827410 4.566872 3.479935 2.099581 2.687004 13 H 4.832676 4.091152 2.787858 2.124713 3.439302 14 H 4.556610 4.846873 4.156070 2.694356 2.105095 15 H 4.094791 4.856624 4.594198 3.446465 2.133549 16 S 2.669780 3.003264 2.685253 3.009450 2.625266 17 O 2.892748 2.403327 1.443826 2.322102 2.852309 18 O 2.991526 3.436265 3.585516 4.265886 3.861462 19 H 3.365640 2.195186 1.106997 2.227813 3.472578 6 7 8 9 10 6 C 0.000000 7 H 3.440166 0.000000 8 H 2.225561 2.598817 0.000000 9 H 1.105112 4.302087 2.428562 0.000000 10 C 3.693851 4.412744 5.174159 4.587901 0.000000 11 C 2.474977 5.195394 4.408152 2.689184 2.859246 12 H 4.129195 5.356354 5.790060 4.845542 1.079727 13 H 4.573357 4.629912 5.858923 5.541049 1.078482 14 H 3.464027 5.808867 5.343116 3.765067 2.588041 15 H 2.782442 5.882529 4.633234 2.549111 3.933806 16 S 1.879194 3.958823 3.465226 2.517905 4.004994 17 O 2.692034 3.185264 3.895102 3.701642 3.140783 18 O 2.690582 4.164638 3.431576 3.029848 5.354244 19 H 3.753207 2.468008 4.326262 4.855545 2.718226 11 12 13 14 15 11 C 0.000000 12 H 2.581329 0.000000 13 H 3.935364 1.803655 0.000000 14 H 1.078135 1.929439 3.596768 0.000000 15 H 1.076906 3.587871 5.008151 1.797582 0.000000 16 S 3.453349 4.560914 4.670705 4.255638 3.822232 17 O 3.916530 3.991739 3.473947 4.438639 4.653735 18 O 4.731915 5.980233 5.944454 5.623620 4.934116 19 H 4.618407 3.795952 2.567045 4.882665 5.568190 16 17 18 19 16 S 0.000000 17 O 1.711958 0.000000 18 O 1.455605 2.618560 0.000000 19 H 3.605734 2.040770 4.403343 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736960 -0.277215 1.703761 2 6 0 -0.367739 -1.486639 1.255384 3 6 0 0.378266 -1.493437 -0.052496 4 6 0 1.515315 -0.477754 -0.020063 5 6 0 1.085278 0.837971 0.449504 6 6 0 -0.357043 0.884941 0.846930 7 1 0 -0.571394 -2.429342 1.743771 8 1 0 -1.297123 -0.090149 2.612876 9 1 0 -0.668117 1.847788 1.291262 10 6 0 2.617726 -0.639162 -0.725455 11 6 0 1.790211 1.934831 0.204633 12 1 0 3.335851 0.157281 -0.851099 13 1 0 2.938655 -1.576110 -1.152370 14 1 0 2.785279 1.891088 -0.208042 15 1 0 1.490329 2.932533 0.477377 16 16 0 -1.208399 0.542438 -0.792965 17 8 0 -0.483107 -0.979385 -1.090967 18 8 0 -2.629600 0.403603 -0.510652 19 1 0 0.672240 -2.507049 -0.386581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6258171 1.0182884 0.9183646 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.3434718201 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999257 0.033522 -0.019011 -0.000905 Ang= 4.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.236874653941E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628091 0.001352556 0.001041982 2 6 -0.000886807 0.002295301 0.000886737 3 6 -0.000422007 0.008267760 0.003664159 4 6 0.017313030 0.002409840 -0.010352908 5 6 0.016086544 -0.009362100 0.000971709 6 6 0.003345187 0.007191197 0.007442791 7 1 0.000581607 -0.000327529 0.000064265 8 1 0.000398499 -0.000009937 -0.000346669 9 1 0.000816639 -0.002178015 -0.001321297 10 6 -0.026134310 0.007938311 -0.010870770 11 6 -0.012138144 -0.007025947 0.017379082 12 1 -0.004588461 -0.001761193 -0.001671624 13 1 0.000983146 -0.000856443 -0.002870215 14 1 -0.003561405 -0.003192117 0.000354512 15 1 0.001632987 -0.001935091 -0.000188508 16 16 0.001409123 0.000580157 -0.002698765 17 8 0.005337314 -0.001377478 0.000523698 18 8 -0.000169233 0.000063521 -0.000138794 19 1 0.000624382 -0.002072794 -0.001869385 ------------------------------------------------------------------- Cartesian Forces: Max 0.026134310 RMS 0.006564324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031019332 RMS 0.005488981 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.53D-02 DEPred=-2.13D-02 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 8.10D-01 DXNew= 2.4000D+00 2.4285D+00 Trust test= 7.18D-01 RLast= 8.10D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.00267 0.00295 0.00365 Eigenvalues --- 0.00732 0.01291 0.01578 0.01783 0.02002 Eigenvalues --- 0.02726 0.04810 0.05037 0.05411 0.06931 Eigenvalues --- 0.07563 0.08190 0.10508 0.11588 0.12280 Eigenvalues --- 0.13931 0.15112 0.15993 0.15999 0.16000 Eigenvalues --- 0.16003 0.16193 0.16840 0.17826 0.20459 Eigenvalues --- 0.21167 0.21945 0.23125 0.26919 0.28150 Eigenvalues --- 0.29201 0.30916 0.32543 0.32866 0.33291 Eigenvalues --- 0.33506 0.33780 0.34205 0.34365 0.35566 Eigenvalues --- 0.35995 0.36855 0.38014 0.51478 0.77090 Eigenvalues --- 0.91648 RFO step: Lambda=-1.31509525D-02 EMin= 2.30061766D-03 Quartic linear search produced a step of 0.08624. Iteration 1 RMS(Cart)= 0.05162763 RMS(Int)= 0.01277444 Iteration 2 RMS(Cart)= 0.01262512 RMS(Int)= 0.00287058 Iteration 3 RMS(Cart)= 0.00041146 RMS(Int)= 0.00284822 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00284822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53539 -0.00046 0.00074 0.00134 0.00145 2.53684 R2 2.82140 0.00091 -0.00022 0.00089 0.00028 2.82168 R3 2.04865 -0.00011 -0.00003 -0.00020 -0.00022 2.04842 R4 2.84535 0.00154 -0.00012 0.00175 0.00147 2.84682 R5 2.04290 -0.00022 -0.00001 -0.00034 -0.00035 2.04255 R6 2.88178 0.00604 -0.00328 0.01200 0.00938 2.89117 R7 2.72844 0.00400 -0.00030 0.00655 0.00606 2.73450 R8 2.09192 0.00023 -0.00044 -0.00065 -0.00109 2.09083 R9 2.76221 0.02761 -0.00145 0.05334 0.05311 2.81532 R10 2.49196 0.03102 -0.00788 0.06120 0.05332 2.54528 R11 2.82856 0.00745 -0.00319 0.01420 0.01128 2.83984 R12 2.50700 0.02248 -0.00626 0.01723 0.01097 2.51797 R13 2.08836 0.00004 -0.00035 -0.00062 -0.00097 2.08739 R14 3.55116 0.00313 0.00004 0.01031 0.01019 3.56135 R15 2.04039 0.00380 -0.00086 0.00615 0.00529 2.04568 R16 2.03804 0.00182 0.00073 0.00696 0.00768 2.04572 R17 2.03738 0.00371 -0.00056 0.00723 0.00667 2.04405 R18 2.03506 0.00137 0.00075 0.00536 0.00611 2.04117 R19 3.23513 0.00045 -0.00046 -0.00309 -0.00413 3.23100 R20 2.75070 -0.00017 -0.00001 -0.00070 -0.00072 2.74998 A1 2.02623 0.00142 0.00036 0.00122 0.00135 2.02758 A2 2.18707 -0.00089 -0.00007 -0.00094 -0.00094 2.18613 A3 2.06966 -0.00056 -0.00031 -0.00053 -0.00078 2.06888 A4 2.01607 0.00162 0.00015 -0.00026 -0.00016 2.01591 A5 2.19351 -0.00111 -0.00003 -0.00099 -0.00106 2.19245 A6 2.07352 -0.00053 -0.00012 0.00106 0.00090 2.07442 A7 1.92617 0.00304 -0.00188 0.00461 0.00322 1.92939 A8 1.90452 -0.00299 0.00005 -0.00171 -0.00168 1.90284 A9 1.97997 -0.00006 0.00200 0.00236 0.00412 1.98409 A10 1.79568 0.00271 0.00057 0.01157 0.01260 1.80828 A11 2.00232 -0.00312 -0.00015 -0.00827 -0.00890 1.99342 A12 1.84145 0.00040 -0.00065 -0.00816 -0.00899 1.83246 A13 1.96816 -0.00536 0.00097 -0.01407 -0.01418 1.95398 A14 2.12990 -0.00466 0.00621 0.03485 0.03494 2.16484 A15 2.12701 0.01134 -0.00035 0.02655 0.01970 2.14671 A16 1.97908 -0.00397 0.00122 -0.00844 -0.00722 1.97186 A17 2.12774 0.01033 -0.00037 0.01905 0.01380 2.14154 A18 2.13540 -0.00537 0.00479 0.02190 0.02183 2.15723 A19 1.95320 0.00246 -0.00186 0.00609 0.00468 1.95788 A20 1.95607 0.00041 0.00181 0.00507 0.00671 1.96279 A21 1.81693 -0.00247 0.00002 0.00032 0.00053 1.81747 A22 1.98814 -0.00253 0.00024 -0.00648 -0.00652 1.98162 A23 1.77126 0.00185 -0.00024 0.00188 0.00169 1.77295 A24 1.96291 0.00043 -0.00021 -0.00691 -0.00738 1.95553 A25 2.12701 0.00483 -0.00402 0.02585 0.01313 2.14014 A26 2.17348 -0.00232 0.00102 -0.01587 -0.02355 2.14992 A27 1.97888 -0.00234 0.00268 0.01051 0.00439 1.98327 A28 2.12649 0.00437 -0.00409 0.02048 0.00409 2.13058 A29 2.17885 -0.00236 0.00083 -0.01079 -0.02225 2.15660 A30 1.97310 -0.00184 0.00287 0.01740 0.00777 1.98087 A31 1.69309 0.00152 0.00055 0.00028 0.00057 1.69365 A32 1.86551 -0.00060 -0.00005 -0.00054 -0.00058 1.86493 A33 1.94188 -0.00198 0.00024 -0.00419 -0.00392 1.93796 A34 2.03090 0.00035 0.00022 0.00105 0.00124 2.03214 D1 -0.00055 0.00017 0.00007 -0.00135 -0.00114 -0.00169 D2 -3.12840 0.00148 0.00137 0.01477 0.01632 -3.11207 D3 3.11764 -0.00112 -0.00127 -0.01424 -0.01549 3.10214 D4 -0.01021 0.00018 0.00003 0.00188 0.00197 -0.00824 D5 -0.85569 -0.00221 0.00016 -0.00585 -0.00595 -0.86164 D6 -3.11393 -0.00118 -0.00015 -0.00647 -0.00675 -3.12068 D7 1.04331 -0.00036 -0.00087 -0.00108 -0.00184 1.04147 D8 2.30765 -0.00101 0.00140 0.00613 0.00740 2.31505 D9 0.04941 0.00003 0.00110 0.00552 0.00660 0.05601 D10 -2.07653 0.00085 0.00037 0.01091 0.01151 -2.06502 D11 0.85979 0.00310 0.00013 0.01486 0.01555 0.87534 D12 -1.10125 -0.00010 0.00042 -0.00041 -0.00027 -1.10151 D13 3.13452 0.00142 -0.00001 0.00950 0.00958 -3.13909 D14 -2.29454 0.00189 -0.00108 -0.00011 -0.00067 -2.29521 D15 2.02761 -0.00132 -0.00079 -0.01538 -0.01649 2.01112 D16 -0.01981 0.00021 -0.00122 -0.00547 -0.00664 -0.02646 D17 -0.86075 0.00038 -0.00086 -0.01253 -0.01376 -0.87451 D18 2.63472 -0.00586 -0.01576 -0.15559 -0.17163 2.46309 D19 1.16934 -0.00030 -0.00132 -0.00638 -0.00753 1.16181 D20 -1.61837 -0.00654 -0.01623 -0.14944 -0.16540 -1.78377 D21 -3.12356 0.00040 -0.00182 -0.01286 -0.01473 -3.13830 D22 0.37191 -0.00584 -0.01673 -0.15592 -0.17261 0.19930 D23 0.92340 -0.00031 -0.00017 0.00544 0.00546 0.92887 D24 -1.12210 -0.00387 0.00167 -0.00496 -0.00393 -1.12603 D25 3.05656 -0.00178 0.00185 0.00254 0.00423 3.06080 D26 0.04112 0.00004 0.00065 0.00962 0.01050 0.05162 D27 -2.80334 -0.00231 -0.01552 -0.10851 -0.12248 -2.92582 D28 2.82950 0.00260 0.01779 0.15435 0.17007 2.99958 D29 -0.01496 0.00024 0.00162 0.03621 0.03709 0.02213 D30 2.93525 0.00180 0.03032 0.03241 0.06507 3.00031 D31 -0.30642 0.00379 0.02280 0.30106 0.32512 0.01870 D32 0.17941 -0.00128 0.01340 -0.11575 -0.10361 0.07579 D33 -3.06226 0.00071 0.00587 0.15291 0.15644 -2.90581 D34 0.80598 -0.00059 -0.00014 -0.00392 -0.00406 0.80192 D35 3.04736 -0.00003 0.00094 0.00293 0.00379 3.05115 D36 -1.12209 0.00039 0.00066 -0.00747 -0.00726 -1.12934 D37 -2.63422 0.00480 0.01452 0.11422 0.12869 -2.50553 D38 -0.39285 0.00536 0.01561 0.12107 0.13654 -0.25630 D39 1.72090 0.00578 0.01532 0.11067 0.12550 1.84639 D40 -0.17706 0.00166 -0.00729 0.17133 0.16410 -0.01297 D41 3.07650 -0.00028 0.00008 -0.14820 -0.14616 2.93034 D42 -2.99495 -0.00148 -0.02380 0.04777 0.02201 -2.97294 D43 0.25861 -0.00342 -0.01643 -0.27175 -0.28824 -0.02963 D44 -1.00757 0.00106 0.00082 0.00501 0.00562 -1.00195 D45 0.99571 -0.00065 0.00128 0.00044 0.00145 0.99715 D46 1.02291 0.00357 -0.00130 0.01247 0.01155 1.03446 D47 3.02618 0.00186 -0.00084 0.00790 0.00738 3.03356 D48 -3.12897 0.00190 -0.00127 0.00245 0.00119 -3.12779 D49 -1.12570 0.00019 -0.00080 -0.00212 -0.00298 -1.12869 D50 0.06869 -0.00073 -0.00030 -0.00672 -0.00711 0.06158 D51 -1.87236 -0.00022 -0.00057 -0.00506 -0.00562 -1.87798 Item Value Threshold Converged? Maximum Force 0.031019 0.000450 NO RMS Force 0.005489 0.000300 NO Maximum Displacement 0.219762 0.001800 NO RMS Displacement 0.051797 0.001200 NO Predicted change in Energy=-9.441233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824073 1.171242 1.152397 2 6 0 0.527748 1.866498 0.042916 3 6 0 -0.086891 1.068880 -1.077568 4 6 0 -1.262824 0.236871 -0.562150 5 6 0 -0.900235 -0.548406 0.650853 6 6 0 0.502718 -0.286608 1.121522 7 1 0 0.718313 2.919419 -0.109818 8 1 0 1.300696 1.577859 2.036989 9 1 0 0.751416 -0.793743 2.070786 10 6 0 -2.406607 0.043187 -1.246551 11 6 0 -1.671498 -1.520526 1.136199 12 1 0 -3.171347 -0.650263 -0.920724 13 1 0 -2.582464 0.450641 -2.233953 14 1 0 -2.615294 -1.786867 0.679793 15 1 0 -1.345428 -2.220820 1.891162 16 16 0 1.516207 -0.950761 -0.321879 17 8 0 0.863814 0.073976 -1.525047 18 8 0 2.906446 -0.617781 -0.049774 19 1 0 -0.316475 1.670468 -1.977318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342436 0.000000 3 C 2.411032 1.506474 0.000000 4 C 2.857947 2.495584 1.529939 0.000000 5 C 2.486358 2.870625 2.502915 1.489801 0.000000 6 C 1.493168 2.408295 2.649714 2.495180 1.502779 7 H 2.158817 1.080872 2.238166 3.365348 3.901811 8 H 1.083979 2.158028 3.447452 3.889140 3.359536 9 H 2.170227 3.352487 3.752900 3.471553 2.191884 10 C 4.179085 3.687497 2.541984 1.346906 2.493848 11 C 3.670661 4.183764 3.757228 2.477871 1.332450 12 H 4.855830 4.576680 3.534674 2.134957 2.763725 13 H 4.857070 4.106362 2.819101 2.140578 3.485699 14 H 4.561032 4.861215 4.199575 2.732602 2.115667 15 H 4.093727 4.861170 4.606452 3.473588 2.129210 16 S 2.674965 3.007836 2.686994 3.031702 2.635771 17 O 2.893835 2.405117 1.447035 2.340149 2.869455 18 O 2.997015 3.440703 3.586259 4.286697 3.871242 19 H 3.368262 2.198292 1.106421 2.225641 3.488762 6 7 8 9 10 6 C 0.000000 7 H 3.441117 0.000000 8 H 2.225104 2.597640 0.000000 9 H 1.104599 4.306240 2.434615 0.000000 10 C 3.765728 4.396589 5.184684 4.655995 0.000000 11 C 2.499996 5.193925 4.386952 2.696698 2.943311 12 H 4.219214 5.341315 5.806183 4.935361 1.082526 13 H 4.617478 4.637019 5.881369 5.585162 1.082547 14 H 3.488251 5.821129 5.338384 3.775698 2.665230 15 H 2.783732 5.889398 4.631761 2.542749 4.012116 16 S 1.884587 3.957259 3.464769 2.516825 4.151074 17 O 2.695318 3.181287 3.891096 3.700755 3.282402 18 O 2.694349 4.159725 3.428388 3.028513 5.486136 19 H 3.755534 2.473503 4.328796 4.857970 2.747857 11 12 13 14 15 11 C 0.000000 12 H 2.690322 0.000000 13 H 4.009150 1.812000 0.000000 14 H 1.081663 2.040274 3.673886 0.000000 15 H 1.080141 3.702341 5.067893 1.807841 0.000000 16 S 3.551350 4.735195 4.734877 4.332634 3.834000 17 O 4.006554 4.143942 3.538539 4.519763 4.670902 18 O 4.814462 6.139965 6.003357 5.691102 4.941194 19 H 4.659669 3.827856 2.586223 4.929298 5.582653 16 17 18 19 16 S 0.000000 17 O 1.709771 0.000000 18 O 1.455226 2.612911 0.000000 19 H 3.601395 2.036276 4.397582 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690087 -0.201535 1.717977 2 6 0 -0.321204 -1.426895 1.312326 3 6 0 0.377387 -1.485771 -0.021078 4 6 0 1.520166 -0.469903 -0.073843 5 6 0 1.078539 0.887860 0.351538 6 6 0 -0.356207 0.925361 0.797010 7 1 0 -0.508515 -2.348994 1.844239 8 1 0 -1.231304 0.018782 2.630970 9 1 0 -0.667670 1.905731 1.199506 10 6 0 2.711027 -0.704476 -0.657781 11 6 0 1.820879 1.978209 0.163141 12 1 0 3.456034 0.068805 -0.795125 13 1 0 2.953299 -1.634059 -1.156869 14 1 0 2.796659 1.935463 -0.301639 15 1 0 1.447490 2.983925 0.288920 16 16 0 -1.259737 0.497227 -0.800489 17 8 0 -0.531572 -1.029419 -1.050372 18 8 0 -2.668272 0.355281 -0.463499 19 1 0 0.665553 -2.509278 -0.326956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6280429 0.9938880 0.8910712 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.7054246242 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.020914 -0.006725 -0.002999 Ang= 2.54 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) = -0.286318889960E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9992 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 -0.001135486 0.000064216 -0.000311591 2 6 -0.001205990 0.000008463 0.000672603 3 6 -0.004582598 0.000342061 0.001671672 4 6 -0.011748743 -0.005771723 -0.006912598 5 6 0.002249788 0.004160079 -0.006387196 6 6 -0.000785933 0.002651644 0.001889304 7 1 0.000037799 -0.000194097 0.000060842 8 1 0.000036626 0.000061797 -0.000066870 9 1 0.000816901 -0.001531435 -0.001006447 10 6 0.019069634 -0.000803552 0.001519485 11 6 0.004391691 -0.011931370 -0.003571826 12 1 -0.001848251 0.003611722 0.000903010 13 1 -0.002288238 0.004254551 0.003711096 14 1 -0.003456339 0.001658510 0.004908933 15 1 -0.003375089 0.003578597 0.004410814 16 16 -0.000363220 0.001995854 -0.001465516 17 8 0.003191407 -0.000712175 0.001677896 18 8 0.000366671 -0.000062802 0.000115351 19 1 0.000629371 -0.001380341 -0.001818962 ------------------------------------------------------------------- Cartesian Forces: Max 0.019069634 RMS 0.004247130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016813377 RMS 0.002837796 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.94D-03 DEPred=-9.44D-03 R= 5.24D-01 TightC=F SS= 1.41D+00 RLast= 6.88D-01 DXNew= 4.0363D+00 2.0635D+00 Trust test= 5.24D-01 RLast= 6.88D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00262 0.00311 0.00328 0.00687 Eigenvalues --- 0.01271 0.01523 0.01583 0.01724 0.01768 Eigenvalues --- 0.02003 0.04821 0.05013 0.05451 0.06954 Eigenvalues --- 0.07647 0.08221 0.10297 0.11658 0.12301 Eigenvalues --- 0.13843 0.14694 0.15977 0.15988 0.15997 Eigenvalues --- 0.16002 0.16229 0.18039 0.18255 0.20715 Eigenvalues --- 0.21990 0.22709 0.24274 0.25392 0.27139 Eigenvalues --- 0.28468 0.29164 0.30939 0.32862 0.33292 Eigenvalues --- 0.33403 0.33736 0.34081 0.34245 0.34375 Eigenvalues --- 0.35566 0.35996 0.37424 0.51489 0.68392 Eigenvalues --- 0.91649 RFO step: Lambda=-1.05228628D-02 EMin= 2.30014832D-03 Quartic linear search produced a step of -0.18845. Iteration 1 RMS(Cart)= 0.09255612 RMS(Int)= 0.00873839 Iteration 2 RMS(Cart)= 0.00986574 RMS(Int)= 0.00291122 Iteration 3 RMS(Cart)= 0.00014304 RMS(Int)= 0.00290816 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00290816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53684 -0.00196 -0.00027 0.00044 0.00061 2.53745 R2 2.82168 -0.00103 -0.00005 0.00043 0.00069 2.82237 R3 2.04842 -0.00002 0.00004 -0.00063 -0.00059 2.04784 R4 2.84682 -0.00083 -0.00028 0.00230 0.00209 2.84892 R5 2.04255 -0.00019 0.00007 -0.00140 -0.00133 2.04122 R6 2.89117 -0.00215 -0.00177 -0.00843 -0.01017 2.88100 R7 2.73450 0.00117 -0.00114 0.01236 0.01107 2.74557 R8 2.09083 0.00060 0.00021 -0.00110 -0.00090 2.08993 R9 2.81532 0.00175 -0.01001 0.10805 0.09826 2.91358 R10 2.54528 -0.01681 -0.01005 -0.00084 -0.01089 2.53439 R11 2.83984 0.00089 -0.00213 0.00611 0.00412 2.84396 R12 2.51797 0.00839 -0.00207 0.04751 0.04545 2.56341 R13 2.08739 0.00002 0.00018 -0.00269 -0.00251 2.08488 R14 3.56135 0.00030 -0.00192 0.01498 0.01282 3.57417 R15 2.04568 -0.00074 -0.00100 0.00528 0.00428 2.04996 R16 2.04572 -0.00141 -0.00145 0.00541 0.00396 2.04968 R17 2.04405 0.00054 -0.00126 0.00962 0.00836 2.05241 R18 2.04117 -0.00026 -0.00115 0.00569 0.00454 2.04571 R19 3.23100 -0.00171 0.00078 -0.01763 -0.01750 3.21350 R20 2.74998 0.00036 0.00014 -0.00028 -0.00014 2.74983 A1 2.02758 0.00015 -0.00025 0.00174 0.00135 2.02893 A2 2.18613 -0.00017 0.00018 -0.00236 -0.00223 2.18390 A3 2.06888 0.00001 0.00015 -0.00018 -0.00008 2.06881 A4 2.01591 0.00025 0.00003 -0.00144 -0.00180 2.01410 A5 2.19245 -0.00019 0.00020 -0.00218 -0.00195 2.19050 A6 2.07442 -0.00006 -0.00017 0.00280 0.00268 2.07710 A7 1.92939 -0.00053 -0.00061 -0.01272 -0.01424 1.91514 A8 1.90284 -0.00066 0.00032 -0.00341 -0.00293 1.89991 A9 1.98409 0.00022 -0.00078 0.01890 0.01844 2.00253 A10 1.80828 0.00189 -0.00237 0.04807 0.04635 1.85463 A11 1.99342 -0.00033 0.00168 -0.01869 -0.01663 1.97679 A12 1.83246 -0.00046 0.00169 -0.02954 -0.02811 1.80435 A13 1.95398 0.00039 0.00267 -0.02497 -0.02240 1.93158 A14 2.16484 -0.00709 -0.00658 -0.01172 -0.01858 2.14626 A15 2.14671 0.00702 -0.00371 0.05523 0.05176 2.19847 A16 1.97186 -0.00155 0.00136 -0.01509 -0.01404 1.95781 A17 2.14154 0.00679 -0.00260 0.04868 0.04609 2.18763 A18 2.15723 -0.00494 -0.00411 -0.01919 -0.02363 2.13360 A19 1.95788 -0.00027 -0.00088 -0.01096 -0.01228 1.94560 A20 1.96279 0.00030 -0.00127 0.02397 0.02294 1.98572 A21 1.81747 -0.00057 -0.00010 0.00135 0.00141 1.81887 A22 1.98162 -0.00041 0.00123 -0.01378 -0.01232 1.96930 A23 1.77295 0.00151 -0.00032 0.02636 0.02645 1.79940 A24 1.95553 -0.00048 0.00139 -0.02706 -0.02599 1.92954 A25 2.14014 0.00178 -0.00247 0.00467 -0.00693 2.13321 A26 2.14992 -0.00009 0.00444 -0.00176 -0.00645 2.14347 A27 1.98327 -0.00063 -0.00083 0.02670 0.01668 1.99996 A28 2.13058 0.00337 -0.00077 0.01164 -0.00330 2.12728 A29 2.15660 0.00051 0.00419 0.00299 -0.00698 2.14961 A30 1.98087 -0.00220 -0.00146 0.03127 0.01548 1.99636 A31 1.69365 0.00012 -0.00011 0.00103 0.00069 1.69435 A32 1.86493 -0.00008 0.00011 -0.00195 -0.00170 1.86323 A33 1.93796 0.00009 0.00074 -0.00525 -0.00425 1.93371 A34 2.03214 -0.00032 -0.00023 0.00354 0.00355 2.03570 D1 -0.00169 -0.00003 0.00021 -0.00206 -0.00170 -0.00339 D2 -3.11207 0.00026 -0.00308 0.02938 0.02650 -3.08558 D3 3.10214 -0.00028 0.00292 -0.02784 -0.02492 3.07722 D4 -0.00824 0.00001 -0.00037 0.00360 0.00328 -0.00496 D5 -0.86164 -0.00093 0.00112 -0.02947 -0.02861 -0.89025 D6 -3.12068 -0.00038 0.00127 -0.02162 -0.02057 -3.14125 D7 1.04147 0.00041 0.00035 -0.00281 -0.00244 1.03903 D8 2.31505 -0.00070 -0.00139 -0.00546 -0.00695 2.30810 D9 0.05601 -0.00015 -0.00124 0.00239 0.00110 0.05711 D10 -2.06502 0.00064 -0.00217 0.02120 0.01923 -2.04579 D11 0.87534 0.00112 -0.00293 0.04941 0.04682 0.92216 D12 -1.10151 -0.00049 0.00005 0.00068 0.00077 -1.10074 D13 -3.13909 0.00038 -0.00180 0.02838 0.02679 -3.11229 D14 -2.29521 0.00085 0.00013 0.02014 0.02049 -2.27472 D15 2.01112 -0.00076 0.00311 -0.02859 -0.02556 1.98556 D16 -0.02646 0.00011 0.00125 -0.00089 0.00047 -0.02599 D17 -0.87451 -0.00088 0.00259 -0.04535 -0.04268 -0.91719 D18 2.46309 -0.00357 0.03234 -0.15343 -0.11971 2.34339 D19 1.16181 -0.00087 0.00142 -0.02915 -0.02762 1.13419 D20 -1.78377 -0.00355 0.03117 -0.13723 -0.10465 -1.88842 D21 -3.13830 -0.00044 0.00278 -0.04422 -0.04164 3.10324 D22 0.19930 -0.00312 0.03253 -0.15229 -0.11867 0.08063 D23 0.92887 0.00024 -0.00103 0.00998 0.00907 0.93794 D24 -1.12603 0.00017 0.00074 0.00133 0.00249 -1.12354 D25 3.06080 -0.00011 -0.00080 0.01354 0.01336 3.07415 D26 0.05162 0.00041 -0.00198 0.02060 0.01862 0.07025 D27 -2.92582 -0.00099 0.02308 -0.07022 -0.04925 -2.97507 D28 2.99958 0.00123 -0.03205 0.11876 0.08892 3.08849 D29 0.02213 -0.00018 -0.00699 0.02793 0.02104 0.04318 D30 3.00031 0.00442 -0.01226 0.14457 0.13250 3.13281 D31 0.01870 -0.00410 -0.06127 -0.09674 -0.15690 -0.13819 D32 0.07579 0.00241 0.01953 0.03466 0.05307 0.12887 D33 -2.90581 -0.00611 -0.02948 -0.20666 -0.23632 3.14105 D34 0.80192 0.00035 0.00076 0.01025 0.01100 0.81292 D35 3.05115 0.00016 -0.00071 0.02198 0.02143 3.07258 D36 -1.12934 0.00033 0.00137 -0.00072 0.00058 -1.12876 D37 -2.50553 0.00305 -0.02425 0.10941 0.08401 -2.42152 D38 -0.25630 0.00287 -0.02573 0.12114 0.09444 -0.16186 D39 1.84639 0.00303 -0.02365 0.09843 0.07359 1.91999 D40 -0.01297 -0.00398 -0.03092 -0.08011 -0.10960 -0.12257 D41 2.93034 0.00669 0.02754 0.22101 0.24821 -3.10463 D42 -2.97294 -0.00602 -0.00415 -0.18197 -0.18578 3.12447 D43 -0.02963 0.00465 0.05432 0.11915 0.17203 0.14241 D44 -1.00195 -0.00015 -0.00106 0.00902 0.00774 -0.99421 D45 0.99715 -0.00003 -0.00027 0.00321 0.00295 1.00010 D46 1.03446 -0.00006 -0.00218 0.00769 0.00517 1.03963 D47 3.03356 0.00006 -0.00139 0.00188 0.00038 3.03394 D48 -3.12779 0.00012 -0.00022 -0.00602 -0.00660 -3.13438 D49 -1.12869 0.00024 0.00056 -0.01183 -0.01139 -1.14007 D50 0.06158 -0.00017 0.00134 -0.01232 -0.01078 0.05080 D51 -1.87798 -0.00017 0.00106 -0.00915 -0.00802 -1.88600 Item Value Threshold Converged? Maximum Force 0.016813 0.000450 NO RMS Force 0.002838 0.000300 NO Maximum Displacement 0.448974 0.001800 NO RMS Displacement 0.093879 0.001200 NO Predicted change in Energy=-7.508816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764942 1.144397 1.146606 2 6 0 0.467024 1.836991 0.035500 3 6 0 -0.070966 1.019514 -1.111279 4 6 0 -1.253360 0.182403 -0.636440 5 6 0 -0.873278 -0.636875 0.613144 6 6 0 0.519223 -0.327812 1.093068 7 1 0 0.630717 2.895135 -0.106959 8 1 0 1.212591 1.562313 2.040639 9 1 0 0.777409 -0.856049 2.026617 10 6 0 -2.400799 0.084002 -1.323728 11 6 0 -1.631080 -1.613723 1.171351 12 1 0 -3.231802 -0.521750 -0.978370 13 1 0 -2.615625 0.688228 -2.198494 14 1 0 -2.641229 -1.821403 0.830676 15 1 0 -1.344450 -2.144892 2.070019 16 16 0 1.607184 -0.928687 -0.332612 17 8 0 0.950169 0.077277 -1.535985 18 8 0 2.970884 -0.532069 -0.015631 19 1 0 -0.285187 1.596265 -2.030291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342758 0.000000 3 C 2.410888 1.507582 0.000000 4 C 2.859761 2.479695 1.524560 0.000000 5 C 2.478160 2.872298 2.522095 1.541798 0.000000 6 C 1.493534 2.409886 2.650049 2.528551 1.504961 7 H 2.157435 1.080166 2.240306 3.344998 3.905847 8 H 1.083669 2.156827 3.446264 3.892534 3.350376 9 H 2.185488 3.363532 3.752847 3.506320 2.184195 10 C 4.153180 3.625587 2.519611 1.341142 2.569914 11 C 3.653596 4.195191 3.818153 2.576209 1.356500 12 H 4.823436 4.502544 3.519097 2.127670 2.847597 13 H 4.777658 3.976570 2.786947 2.133456 3.563282 14 H 4.527447 4.865941 4.295142 2.844969 2.139176 15 H 4.015177 4.824531 4.664320 3.570647 2.149093 16 S 2.682375 3.014042 2.686634 3.083756 2.670637 17 O 2.892983 2.408234 1.452895 2.382388 2.907529 18 O 3.004583 3.447373 3.586183 4.328985 3.896656 19 H 3.376334 2.211620 1.105946 2.208887 3.510059 6 7 8 9 10 6 C 0.000000 7 H 3.440914 0.000000 8 H 2.225134 2.593679 0.000000 9 H 1.103271 4.317991 2.457245 0.000000 10 C 3.812745 4.309650 5.153732 4.712697 0.000000 11 C 2.506691 5.203807 4.350786 2.665777 3.114508 12 H 4.289366 5.230059 5.762843 5.021501 1.084792 13 H 4.657681 4.447886 5.778366 5.634627 1.084644 14 H 3.505441 5.816400 5.269295 3.748234 2.886145 15 H 2.780195 5.834585 4.503630 2.482999 4.195398 16 S 1.891368 3.952977 3.463106 2.501952 4.251092 17 O 2.694760 3.175609 3.881551 3.686878 3.357690 18 O 2.698440 4.150958 3.421444 3.014478 5.562881 19 H 3.755599 2.495025 4.337852 4.858133 2.694807 11 12 13 14 15 11 C 0.000000 12 H 2.894135 0.000000 13 H 4.198114 1.825493 0.000000 14 H 1.086089 2.304457 3.933798 0.000000 15 H 1.082544 3.935653 5.278509 1.822704 0.000000 16 S 3.635593 4.898816 4.891630 4.494351 3.995489 17 O 4.105118 4.261297 3.677915 4.701511 4.817320 18 O 4.874113 6.276965 6.120710 5.820174 5.056999 19 H 4.729267 3.778236 2.506743 5.041480 5.650737 16 17 18 19 16 S 0.000000 17 O 1.700511 0.000000 18 O 1.455149 2.601167 0.000000 19 H 3.583095 2.019349 4.380715 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595421 -0.074650 1.728120 2 6 0 -0.218994 -1.319945 1.395642 3 6 0 0.399344 -1.465254 0.028401 4 6 0 1.544820 -0.471216 -0.126694 5 6 0 1.076557 0.956845 0.217563 6 6 0 -0.346601 0.985666 0.706130 7 1 0 -0.372048 -2.203462 1.997913 8 1 0 -1.105651 0.198897 2.644186 9 1 0 -0.670725 1.992034 1.021364 10 6 0 2.738337 -0.806924 -0.638045 11 6 0 1.792569 2.089568 0.006949 12 1 0 3.542564 -0.087620 -0.750277 13 1 0 3.015026 -1.831717 -0.860974 14 1 0 2.824424 2.061529 -0.330805 15 1 0 1.442559 3.073196 0.293076 16 16 0 -1.330176 0.414197 -0.804921 17 8 0 -0.588968 -1.106859 -0.974443 18 8 0 -2.712982 0.270001 -0.375369 19 1 0 0.678582 -2.499680 -0.245652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6138508 0.9804067 0.8651699 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1579389736 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999294 0.034550 -0.013174 -0.006717 Ang= 4.31 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) = -0.294742980115E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722486 -0.001620842 -0.000502531 2 6 0.000741093 -0.001050936 -0.000947496 3 6 -0.000374426 0.000437156 0.000466349 4 6 0.002469734 -0.025467391 0.016711136 5 6 -0.017904955 -0.006939805 -0.017012870 6 6 -0.003904704 0.000881252 -0.003222452 7 1 -0.000795489 0.000230090 0.000099290 8 1 -0.000588846 0.000181142 0.000460625 9 1 0.001347417 0.000167869 0.000362244 10 6 0.007759606 0.007393688 0.016506084 11 6 0.007564103 0.030037176 -0.008265797 12 1 0.001478898 -0.000386586 -0.003420604 13 1 0.000638984 -0.004000634 0.000140824 14 1 0.004440462 -0.002482093 0.000118410 15 1 0.000233754 -0.001216614 -0.004568512 16 16 -0.002470485 0.001712926 0.000719342 17 8 -0.003067106 0.001038365 0.003295452 18 8 0.000623232 -0.000066017 0.000640875 19 1 0.001086241 0.001151254 -0.001580368 ------------------------------------------------------------------- Cartesian Forces: Max 0.030037176 RMS 0.007444394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033727235 RMS 0.005127307 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.42D-04 DEPred=-7.51D-03 R= 1.12D-01 Trust test= 1.12D-01 RLast= 5.91D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00240 0.00291 0.00295 0.00706 Eigenvalues --- 0.01289 0.01520 0.01611 0.01761 0.02009 Eigenvalues --- 0.03410 0.04899 0.05031 0.05469 0.06943 Eigenvalues --- 0.07993 0.08197 0.10188 0.11546 0.12192 Eigenvalues --- 0.13947 0.14631 0.15931 0.15977 0.16001 Eigenvalues --- 0.16003 0.16127 0.18064 0.19584 0.20610 Eigenvalues --- 0.21993 0.22127 0.24710 0.26247 0.27830 Eigenvalues --- 0.29104 0.30767 0.31773 0.32883 0.33295 Eigenvalues --- 0.33592 0.33905 0.34188 0.34356 0.35360 Eigenvalues --- 0.35570 0.35996 0.37568 0.51390 0.70705 Eigenvalues --- 0.91647 RFO step: Lambda=-4.63504533D-03 EMin= 2.30116172D-03 Quartic linear search produced a step of -0.46294. Iteration 1 RMS(Cart)= 0.05442380 RMS(Int)= 0.00542279 Iteration 2 RMS(Cart)= 0.00610344 RMS(Int)= 0.00100134 Iteration 3 RMS(Cart)= 0.00010100 RMS(Int)= 0.00099704 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00099704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53745 -0.00224 -0.00028 -0.00120 -0.00225 2.53520 R2 2.82237 -0.00212 -0.00032 -0.00268 -0.00350 2.81887 R3 2.04784 0.00021 0.00027 0.00018 0.00045 2.04829 R4 2.84892 -0.00234 -0.00097 -0.00346 -0.00460 2.84432 R5 2.04122 0.00009 0.00062 -0.00046 0.00016 2.04138 R6 2.88100 0.00041 0.00471 -0.01322 -0.00816 2.87284 R7 2.74557 -0.00438 -0.00513 -0.00217 -0.00718 2.73840 R8 2.08993 0.00170 0.00042 0.00300 0.00342 2.09335 R9 2.91358 -0.03373 -0.04549 -0.07369 -0.11883 2.79475 R10 2.53439 -0.01545 0.00504 -0.03335 -0.02830 2.50609 R11 2.84396 -0.00220 -0.00191 -0.01067 -0.01266 2.83130 R12 2.56341 -0.03104 -0.02104 0.00094 -0.02010 2.54331 R13 2.08488 0.00054 0.00116 -0.00028 0.00089 2.08577 R14 3.57417 -0.00365 -0.00593 -0.00755 -0.01336 3.56081 R15 2.04996 -0.00201 -0.00198 -0.00356 -0.00554 2.04442 R16 2.04968 -0.00247 -0.00183 -0.00506 -0.00689 2.04279 R17 2.05241 -0.00369 -0.00387 -0.00375 -0.00763 2.04478 R18 2.04571 -0.00313 -0.00210 -0.00447 -0.00657 2.03914 R19 3.21350 -0.00270 0.00810 -0.01302 -0.00451 3.20899 R20 2.74983 0.00071 0.00007 0.00086 0.00093 2.75076 A1 2.02893 -0.00156 -0.00062 -0.00359 -0.00426 2.02467 A2 2.18390 0.00086 0.00103 0.00141 0.00246 2.18636 A3 2.06881 0.00078 0.00004 0.00256 0.00260 2.07140 A4 2.01410 -0.00195 0.00084 -0.00632 -0.00521 2.00889 A5 2.19050 0.00124 0.00090 0.00309 0.00386 2.19436 A6 2.07710 0.00079 -0.00124 0.00359 0.00220 2.07930 A7 1.91514 -0.00202 0.00659 -0.01931 -0.01171 1.90344 A8 1.89991 0.00237 0.00136 -0.00145 -0.00021 1.89971 A9 2.00253 -0.00105 -0.00854 0.00921 0.00016 2.00269 A10 1.85463 -0.00219 -0.02146 0.01798 -0.00402 1.85061 A11 1.97679 0.00350 0.00770 0.00891 0.01624 1.99303 A12 1.80435 -0.00058 0.01301 -0.01397 -0.00067 1.80368 A13 1.93158 0.00454 0.01037 0.01345 0.02339 1.95498 A14 2.14626 0.00154 0.00860 0.00174 0.00796 2.15422 A15 2.19847 -0.00592 -0.02396 0.00189 -0.02449 2.17398 A16 1.95781 0.00342 0.00650 0.00613 0.01300 1.97082 A17 2.18763 -0.00634 -0.02134 -0.00192 -0.02452 2.16311 A18 2.13360 0.00300 0.01094 0.00585 0.01558 2.14918 A19 1.94560 -0.00124 0.00568 -0.01435 -0.00818 1.93742 A20 1.98572 -0.00117 -0.01062 0.00639 -0.00459 1.98114 A21 1.81887 0.00208 -0.00065 0.00144 0.00085 1.81973 A22 1.96930 0.00228 0.00570 0.00686 0.01247 1.98178 A23 1.79940 -0.00101 -0.01224 0.01465 0.00190 1.80130 A24 1.92954 -0.00097 0.01203 -0.01509 -0.00280 1.92674 A25 2.13321 0.00192 0.00321 -0.00953 -0.00552 2.12769 A26 2.14347 0.00054 0.00299 0.01321 0.01700 2.16047 A27 1.99996 -0.00194 -0.00772 0.00099 -0.00592 1.99403 A28 2.12728 0.00189 0.00153 -0.00523 0.00029 2.12757 A29 2.14961 0.00015 0.00323 0.00902 0.01624 2.16585 A30 1.99636 -0.00128 -0.00717 -0.00345 -0.00663 1.98973 A31 1.69435 -0.00210 -0.00032 -0.00462 -0.00500 1.68935 A32 1.86323 0.00021 0.00079 -0.00073 -0.00004 1.86319 A33 1.93371 0.00214 0.00197 0.00611 0.00794 1.94164 A34 2.03570 -0.00045 -0.00164 0.00087 -0.00104 2.03465 D1 -0.00339 -0.00030 0.00079 -0.00030 0.00049 -0.00290 D2 -3.08558 -0.00180 -0.01227 -0.00756 -0.02000 -3.10558 D3 3.07722 0.00126 0.01154 0.00711 0.01884 3.09606 D4 -0.00496 -0.00024 -0.00152 -0.00015 -0.00165 -0.00662 D5 -0.89025 0.00196 0.01325 -0.00522 0.00842 -0.88184 D6 -3.14125 0.00089 0.00952 -0.00759 0.00224 -3.13901 D7 1.03903 0.00135 0.00113 0.00641 0.00763 1.04667 D8 2.30810 0.00050 0.00322 -0.01210 -0.00867 2.29943 D9 0.05711 -0.00057 -0.00051 -0.01446 -0.01485 0.04226 D10 -2.04579 -0.00011 -0.00890 -0.00046 -0.00946 -2.05526 D11 0.92216 -0.00321 -0.02168 0.00555 -0.01635 0.90581 D12 -1.10074 -0.00080 -0.00036 -0.00447 -0.00503 -1.10578 D13 -3.11229 -0.00103 -0.01240 0.00851 -0.00415 -3.11644 D14 -2.27472 -0.00179 -0.00949 0.01232 0.00278 -2.27194 D15 1.98556 0.00061 0.01183 0.00229 0.01409 1.99965 D16 -0.02599 0.00038 -0.00022 0.01528 0.01498 -0.01101 D17 -0.91719 -0.00034 0.01976 -0.01933 0.00061 -0.91658 D18 2.34339 -0.00120 0.05542 -0.16665 -0.11318 2.23020 D19 1.13419 0.00020 0.01279 -0.02100 -0.00777 1.12642 D20 -1.88842 -0.00067 0.04845 -0.16832 -0.12156 -2.00999 D21 3.10324 -0.00005 0.01928 -0.02270 -0.00286 3.10038 D22 0.08063 -0.00092 0.05494 -0.17001 -0.11666 -0.03603 D23 0.93794 0.00129 -0.00420 0.00922 0.00508 0.94302 D24 -1.12354 0.00364 -0.00115 0.02288 0.02106 -1.10248 D25 3.07415 0.00092 -0.00618 0.01150 0.00479 3.07894 D26 0.07025 -0.00009 -0.00862 0.00933 0.00058 0.07083 D27 -2.97507 -0.00133 0.02280 -0.10768 -0.08277 -3.05784 D28 3.08849 0.00146 -0.04116 0.16207 0.11867 -3.07602 D29 0.04318 0.00023 -0.00974 0.04506 0.03533 0.07850 D30 3.13281 -0.00139 -0.06134 -0.06206 -0.12473 3.00809 D31 -0.13819 0.00358 0.07263 -0.01606 0.05528 -0.08292 D32 0.12887 -0.00323 -0.02457 -0.23327 -0.25654 -0.12767 D33 3.14105 0.00175 0.10940 -0.18727 -0.07654 3.06451 D34 0.81292 0.00061 -0.00509 0.00566 0.00050 0.81341 D35 3.07258 -0.00013 -0.00992 0.00789 -0.00233 3.07024 D36 -1.12876 -0.00076 -0.00027 0.00227 0.00184 -1.12692 D37 -2.42152 0.00121 -0.03889 0.11800 0.08053 -2.34099 D38 -0.16186 0.00047 -0.04372 0.12023 0.07770 -0.08416 D39 1.91999 -0.00016 -0.03407 0.11462 0.08188 2.00186 D40 -0.12257 0.00347 0.05074 0.13622 0.18616 0.06359 D41 -3.10463 -0.00241 -0.11491 0.13379 0.01807 -3.08657 D42 3.12447 0.00217 0.08600 0.00811 0.09494 -3.06378 D43 0.14241 -0.00371 -0.07964 0.00569 -0.07316 0.06925 D44 -0.99421 -0.00167 -0.00358 -0.00505 -0.00855 -1.00276 D45 1.00010 -0.00012 -0.00136 -0.00044 -0.00193 0.99818 D46 1.03963 -0.00264 -0.00239 -0.01446 -0.01647 1.02315 D47 3.03394 -0.00108 -0.00018 -0.00984 -0.00985 3.02409 D48 -3.13438 -0.00101 0.00305 -0.00541 -0.00207 -3.13646 D49 -1.14007 0.00054 0.00527 -0.00080 0.00455 -1.13552 D50 0.05080 0.00040 0.00499 -0.00244 0.00229 0.05309 D51 -1.88600 0.00053 0.00371 -0.00123 0.00242 -1.88358 Item Value Threshold Converged? Maximum Force 0.033727 0.000450 NO RMS Force 0.005127 0.000300 NO Maximum Displacement 0.253803 0.001800 NO RMS Displacement 0.055013 0.001200 NO Predicted change in Energy=-5.177671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756176 1.136291 1.133463 2 6 0 0.461770 1.824568 0.020178 3 6 0 -0.056720 0.995979 -1.124412 4 6 0 -1.213518 0.140293 -0.633746 5 6 0 -0.853320 -0.642054 0.568496 6 6 0 0.523900 -0.335948 1.072822 7 1 0 0.598509 2.887016 -0.119269 8 1 0 1.176601 1.559790 2.038307 9 1 0 0.776901 -0.860601 2.010357 10 6 0 -2.398872 0.104452 -1.227348 11 6 0 -1.664219 -1.547347 1.146623 12 1 0 -3.164674 -0.600784 -0.933049 13 1 0 -2.671323 0.732167 -2.064187 14 1 0 -2.627080 -1.804218 0.725013 15 1 0 -1.423918 -2.084054 2.051379 16 16 0 1.636514 -0.924080 -0.329592 17 8 0 0.978310 0.070223 -1.538625 18 8 0 2.991545 -0.514958 0.010111 19 1 0 -0.274217 1.566531 -2.048688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341568 0.000000 3 C 2.403848 1.505150 0.000000 4 C 2.827496 2.463937 1.520240 0.000000 5 C 2.464178 2.848567 2.486696 1.478917 0.000000 6 C 1.491682 2.404111 2.634195 2.481492 1.498259 7 H 2.158525 1.080249 2.239567 3.330557 3.877520 8 H 1.083906 2.157298 3.441184 3.855841 3.336021 9 H 2.181044 3.357120 3.737457 3.457577 2.187314 10 C 4.073383 3.563480 2.508205 1.326165 2.484162 11 C 3.613917 4.142284 3.769636 2.494189 1.345862 12 H 4.760353 4.465653 3.499378 2.108503 2.756573 13 H 4.704894 3.918442 2.790864 2.126422 3.482045 14 H 4.501094 4.817248 4.227082 2.761433 2.126346 15 H 3.995748 4.791547 4.630495 3.493120 2.145668 16 S 2.675939 3.009556 2.680560 3.057463 2.661836 17 O 2.885463 2.403000 1.449098 2.372304 2.881348 18 O 2.997568 3.445758 3.586362 4.304237 3.887278 19 H 3.372373 2.210987 1.107755 2.217769 3.473162 6 7 8 9 10 6 C 0.000000 7 H 3.437170 0.000000 8 H 2.225309 2.598239 0.000000 9 H 1.103740 4.314135 2.453332 0.000000 10 C 3.745308 4.237310 5.056334 4.636766 0.000000 11 C 2.502158 5.136730 4.303447 2.678940 2.983940 12 H 4.207045 5.195048 5.687152 4.926170 1.081860 13 H 4.603384 4.372400 5.685238 5.570374 1.080997 14 H 3.493631 5.755425 5.244929 3.758937 2.739857 15 H 2.794180 5.789081 4.476659 2.518357 4.060806 16 S 1.884297 3.955520 3.462380 2.493657 4.260069 17 O 2.681627 3.176971 3.879764 3.674544 3.391670 18 O 2.692707 4.161344 3.422306 3.004180 5.565211 19 H 3.741689 2.495594 4.336870 4.844756 2.706738 11 12 13 14 15 11 C 0.000000 12 H 2.733566 0.000000 13 H 4.064449 1.816487 0.000000 14 H 1.082053 2.118120 3.770258 0.000000 15 H 1.079065 3.759938 5.140526 1.812499 0.000000 16 S 3.669130 4.849751 4.930460 4.479405 4.047321 17 O 4.100006 4.240435 3.746226 4.651497 4.826981 18 O 4.902410 6.228639 6.158417 5.808805 5.111277 19 H 4.673152 3.781090 2.538212 4.958965 5.608844 16 17 18 19 16 S 0.000000 17 O 1.698126 0.000000 18 O 1.455640 2.606556 0.000000 19 H 3.579011 2.016910 4.385938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555013 -0.085761 1.719151 2 6 0 -0.198288 -1.330081 1.366701 3 6 0 0.382487 -1.460414 -0.015757 4 6 0 1.509293 -0.452860 -0.177850 5 6 0 1.081826 0.918292 0.174868 6 6 0 -0.321102 0.975780 0.697617 7 1 0 -0.326031 -2.217478 1.969316 8 1 0 -1.024879 0.188803 2.656537 9 1 0 -0.626524 1.982652 1.031036 10 6 0 2.725892 -0.778042 -0.593609 11 6 0 1.858344 2.007998 0.030283 12 1 0 3.473411 -0.028401 -0.816489 13 1 0 3.045211 -1.793371 -0.782546 14 1 0 2.842991 1.953483 -0.415070 15 1 0 1.567421 3.002386 0.331843 16 16 0 -1.354274 0.432380 -0.781521 17 8 0 -0.628687 -1.089358 -0.985153 18 8 0 -2.725764 0.304136 -0.310930 19 1 0 0.651763 -2.493856 -0.310053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6678180 0.9802815 0.8694350 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.5860654727 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.005693 -0.006606 0.005250 Ang= -1.17 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) = -0.328128722447E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001396059 0.000740906 0.002094480 2 6 0.000802424 0.002534594 -0.000507439 3 6 0.002415891 0.004511807 -0.003329645 4 6 0.005130913 -0.000638637 0.002745709 5 6 -0.007934834 -0.013684821 0.006862112 6 6 0.002513934 -0.000374412 0.002315106 7 1 -0.000166638 0.000069815 0.000057247 8 1 -0.000099519 0.000042520 0.000121248 9 1 0.000634126 -0.000275573 0.000552008 10 6 -0.006810476 -0.001990840 -0.007155454 11 6 0.007533647 0.006813057 -0.005671555 12 1 -0.003927907 0.002863813 0.000682167 13 1 -0.000328867 -0.001071748 -0.000663644 14 1 -0.000601775 0.000139946 0.002583196 15 1 0.000190443 -0.000000659 -0.001114556 16 16 -0.000371254 -0.000111810 -0.000044182 17 8 -0.001116975 0.000081593 0.000912011 18 8 0.000342335 0.000035561 0.000337893 19 1 0.000398474 0.000314890 -0.000776703 ------------------------------------------------------------------- Cartesian Forces: Max 0.013684821 RMS 0.003428714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013092064 RMS 0.002253632 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.34D-03 DEPred=-5.18D-03 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 4.0363D+00 1.4851D+00 Trust test= 6.45D-01 RLast= 4.95D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00263 0.00409 0.00680 Eigenvalues --- 0.01282 0.01469 0.01571 0.01759 0.02014 Eigenvalues --- 0.03944 0.04880 0.05041 0.05454 0.06956 Eigenvalues --- 0.08008 0.08180 0.10238 0.11561 0.12232 Eigenvalues --- 0.13954 0.14619 0.15399 0.15968 0.15990 Eigenvalues --- 0.16002 0.16004 0.17309 0.18146 0.20623 Eigenvalues --- 0.20805 0.22028 0.24982 0.26593 0.27858 Eigenvalues --- 0.29035 0.29951 0.31905 0.32837 0.33284 Eigenvalues --- 0.33536 0.33805 0.34211 0.34372 0.35566 Eigenvalues --- 0.35996 0.36695 0.37418 0.51633 0.69169 Eigenvalues --- 0.91645 RFO step: Lambda=-3.77352873D-03 EMin= 2.29972953D-03 Quartic linear search produced a step of -0.22519. Iteration 1 RMS(Cart)= 0.05585430 RMS(Int)= 0.01149934 Iteration 2 RMS(Cart)= 0.01214829 RMS(Int)= 0.00055837 Iteration 3 RMS(Cart)= 0.00044982 RMS(Int)= 0.00033135 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00033135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53520 0.00296 0.00051 0.00070 0.00122 2.53641 R2 2.81887 0.00242 0.00079 0.00368 0.00448 2.82335 R3 2.04829 0.00008 -0.00010 0.00054 0.00044 2.04873 R4 2.84432 0.00251 0.00103 0.00300 0.00404 2.84836 R5 2.04138 0.00004 -0.00004 0.00023 0.00019 2.04157 R6 2.87284 0.00579 0.00184 0.02152 0.02329 2.89612 R7 2.73840 -0.00057 0.00162 -0.00570 -0.00408 2.73432 R8 2.09335 0.00073 -0.00077 0.00553 0.00476 2.09811 R9 2.79475 0.00701 0.02676 -0.04422 -0.01752 2.77723 R10 2.50609 0.01309 0.00637 0.03659 0.04296 2.54905 R11 2.83130 0.00428 0.00285 0.01208 0.01496 2.84626 R12 2.54331 -0.01077 0.00453 -0.08934 -0.08481 2.45850 R13 2.08577 0.00075 -0.00020 0.00344 0.00324 2.08900 R14 3.56081 -0.00019 0.00301 -0.01161 -0.00859 3.55222 R15 2.04442 0.00110 0.00125 0.00019 0.00144 2.04586 R16 2.04279 -0.00003 0.00155 -0.00663 -0.00507 2.03771 R17 2.04478 -0.00050 0.00172 -0.00595 -0.00423 2.04055 R18 2.03914 -0.00089 0.00148 -0.00879 -0.00731 2.03183 R19 3.20899 0.00101 0.00102 -0.00011 0.00095 3.20994 R20 2.75076 0.00041 -0.00021 0.00084 0.00063 2.75139 A1 2.02467 0.00023 0.00096 -0.00100 -0.00002 2.02465 A2 2.18636 -0.00012 -0.00055 0.00064 0.00007 2.18642 A3 2.07140 -0.00012 -0.00058 0.00089 0.00029 2.07169 A4 2.00889 0.00011 0.00117 -0.00211 -0.00094 2.00796 A5 2.19436 -0.00008 -0.00087 0.00197 0.00108 2.19543 A6 2.07930 -0.00004 -0.00050 0.00079 0.00026 2.07956 A7 1.90344 0.00092 0.00264 -0.00046 0.00213 1.90557 A8 1.89971 -0.00081 0.00005 -0.00307 -0.00301 1.89669 A9 2.00269 -0.00005 -0.00004 -0.00357 -0.00365 1.99904 A10 1.85061 -0.00056 0.00091 -0.00851 -0.00761 1.84299 A11 1.99303 -0.00021 -0.00366 0.01419 0.01057 2.00360 A12 1.80368 0.00056 0.00015 0.00001 0.00019 1.80386 A13 1.95498 -0.00123 -0.00527 0.00822 0.00304 1.95801 A14 2.15422 -0.00290 -0.00179 -0.02144 -0.02289 2.13132 A15 2.17398 0.00413 0.00551 0.01316 0.01900 2.19298 A16 1.97082 -0.00064 -0.00293 0.00167 -0.00140 1.96942 A17 2.16311 0.00336 0.00552 0.01024 0.01568 2.17879 A18 2.14918 -0.00272 -0.00351 -0.01224 -0.01581 2.13337 A19 1.93742 0.00106 0.00184 0.00537 0.00725 1.94467 A20 1.98114 -0.00008 0.00103 -0.00778 -0.00678 1.97436 A21 1.81973 -0.00069 -0.00019 -0.00126 -0.00149 1.81824 A22 1.98178 -0.00043 -0.00281 0.00866 0.00583 1.98760 A23 1.80130 -0.00027 -0.00043 -0.00233 -0.00275 1.79855 A24 1.92674 0.00037 0.00063 -0.00320 -0.00255 1.92419 A25 2.12769 0.00360 0.00124 0.03049 0.02985 2.15754 A26 2.16047 -0.00097 -0.00383 0.00016 -0.00555 2.15492 A27 1.99403 -0.00253 0.00133 -0.02638 -0.02693 1.96710 A28 2.12757 0.00272 -0.00007 0.02719 0.02735 2.15492 A29 2.16585 -0.00147 -0.00366 -0.00497 -0.00841 2.15745 A30 1.98973 -0.00124 0.00149 -0.02293 -0.02121 1.96852 A31 1.68935 0.00074 0.00112 -0.00320 -0.00205 1.68730 A32 1.86319 -0.00033 0.00001 -0.00148 -0.00146 1.86172 A33 1.94164 -0.00041 -0.00179 0.00426 0.00244 1.94409 A34 2.03465 0.00100 0.00023 0.00419 0.00441 2.03906 D1 -0.00290 0.00006 -0.00011 0.00283 0.00270 -0.00020 D2 -3.10558 0.00037 0.00450 -0.01699 -0.01252 -3.11810 D3 3.09606 -0.00029 -0.00424 0.01781 0.01356 3.10963 D4 -0.00662 0.00002 0.00037 -0.00201 -0.00166 -0.00827 D5 -0.88184 -0.00035 -0.00190 0.00454 0.00264 -0.87920 D6 -3.13901 -0.00061 -0.00050 -0.00552 -0.00599 3.13818 D7 1.04667 -0.00056 -0.00172 0.00346 0.00173 1.04840 D8 2.29943 -0.00002 0.00195 -0.00939 -0.00746 2.29197 D9 0.04226 -0.00029 0.00334 -0.01946 -0.01610 0.02616 D10 -2.05526 -0.00024 0.00213 -0.01048 -0.00837 -2.06363 D11 0.90581 0.00017 0.00368 -0.01174 -0.00810 0.89771 D12 -1.10578 0.00078 0.00113 0.00028 0.00142 -1.10436 D13 -3.11644 0.00065 0.00093 0.00446 0.00534 -3.11110 D14 -2.27194 -0.00011 -0.00063 0.00672 0.00606 -2.26589 D15 1.99965 0.00049 -0.00317 0.01874 0.01558 2.01523 D16 -0.01101 0.00037 -0.00337 0.02291 0.01950 0.00849 D17 -0.91658 0.00028 -0.00014 -0.00086 -0.00099 -0.91757 D18 2.23020 0.00014 0.02549 0.01086 0.03632 2.26652 D19 1.12642 -0.00051 0.00175 -0.00923 -0.00751 1.11891 D20 -2.00999 -0.00065 0.02737 0.00248 0.02980 -1.98018 D21 3.10038 -0.00028 0.00064 -0.00727 -0.00667 3.09372 D22 -0.03603 -0.00043 0.02627 0.00445 0.03065 -0.00538 D23 0.94302 -0.00039 -0.00114 -0.00289 -0.00404 0.93897 D24 -1.10248 -0.00077 -0.00474 0.00370 -0.00104 -1.10352 D25 3.07894 -0.00054 -0.00108 -0.00859 -0.00969 3.06925 D26 0.07083 0.00003 -0.00013 0.00803 0.00795 0.07877 D27 -3.05784 -0.00011 0.01864 0.03595 0.05496 -3.00287 D28 -3.07602 0.00015 -0.02672 -0.00396 -0.03110 -3.10712 D29 0.07850 0.00001 -0.00795 0.02396 0.01592 0.09442 D30 3.00809 0.00336 0.02809 0.22767 0.25584 -3.01926 D31 -0.08292 0.00092 -0.01245 0.11947 0.10725 0.02434 D32 -0.12767 0.00321 0.05777 0.24089 0.29844 0.17077 D33 3.06451 0.00077 0.01723 0.13270 0.14985 -3.06883 D34 0.81341 -0.00035 -0.00011 -0.00933 -0.00952 0.80390 D35 3.07024 0.00011 0.00053 -0.00800 -0.00750 3.06274 D36 -1.12692 0.00015 -0.00041 -0.00886 -0.00932 -1.13624 D37 -2.34099 -0.00016 -0.01813 -0.03680 -0.05487 -2.39586 D38 -0.08416 0.00030 -0.01750 -0.03547 -0.05286 -0.13701 D39 2.00186 0.00034 -0.01844 -0.03633 -0.05468 1.94718 D40 0.06359 -0.00143 -0.04192 -0.03710 -0.07899 -0.01540 D41 -3.08657 -0.00049 -0.00407 -0.14447 -0.14852 3.04809 D42 -3.06378 -0.00161 -0.02138 -0.00651 -0.02790 -3.09167 D43 0.06925 -0.00066 0.01647 -0.11388 -0.09743 -0.02818 D44 -1.00276 0.00018 0.00192 -0.00675 -0.00481 -1.00757 D45 0.99818 -0.00006 0.00043 -0.00378 -0.00335 0.99482 D46 1.02315 0.00098 0.00371 -0.00225 0.00151 1.02466 D47 3.02409 0.00073 0.00222 0.00072 0.00296 3.02705 D48 -3.13646 0.00049 0.00047 0.00500 0.00550 -3.13096 D49 -1.13552 0.00025 -0.00102 0.00797 0.00696 -1.12857 D50 0.05309 0.00014 -0.00051 0.00612 0.00563 0.05872 D51 -1.88358 0.00027 -0.00055 0.00806 0.00753 -1.87606 Item Value Threshold Converged? Maximum Force 0.013092 0.000450 NO RMS Force 0.002254 0.000300 NO Maximum Displacement 0.356745 0.001800 NO RMS Displacement 0.064046 0.001200 NO Predicted change in Energy=-2.720769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758082 1.145705 1.138320 2 6 0 0.468794 1.828509 0.019559 3 6 0 -0.062564 0.994252 -1.117799 4 6 0 -1.229944 0.139374 -0.612666 5 6 0 -0.872782 -0.636606 0.583226 6 6 0 0.511752 -0.327076 1.089017 7 1 0 0.604663 2.890429 -0.125443 8 1 0 1.174543 1.573896 2.043069 9 1 0 0.768977 -0.842068 2.032758 10 6 0 -2.415668 0.093895 -1.254164 11 6 0 -1.622351 -1.549979 1.127695 12 1 0 -3.289485 -0.412002 -0.863543 13 1 0 -2.618681 0.630205 -2.167353 14 1 0 -2.599177 -1.819079 0.754345 15 1 0 -1.308170 -2.163868 1.952607 16 16 0 1.618048 -0.932493 -0.304917 17 8 0 0.961468 0.054940 -1.521145 18 8 0 2.975094 -0.527367 0.032960 19 1 0 -0.270233 1.562600 -2.048692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342213 0.000000 3 C 2.405508 1.507286 0.000000 4 C 2.833884 2.477619 1.532563 0.000000 5 C 2.478806 2.862576 2.491914 1.469649 0.000000 6 C 1.494053 2.406685 2.635486 2.479275 1.506177 7 H 2.159791 1.080352 2.241752 3.342375 3.889092 8 H 1.084140 2.158125 3.443473 3.859060 3.347985 9 H 2.179766 3.357835 3.740259 3.457915 2.199711 10 C 4.111323 3.598803 2.523160 1.348900 2.508013 11 C 3.596287 4.124928 3.734741 2.456981 1.300980 12 H 4.776683 4.463678 3.529195 2.146780 2.825604 13 H 4.753498 3.968756 2.787082 2.141625 3.495520 14 H 4.495394 4.822578 4.225418 2.753009 2.099515 15 H 3.985692 4.778426 4.577407 3.448431 2.096974 16 S 2.672336 3.008188 2.682830 3.058539 2.660936 17 O 2.881647 2.400426 1.446941 2.373763 2.875950 18 O 2.989336 3.439748 3.587052 4.306242 3.888557 19 H 3.374652 2.212359 1.110273 2.238032 3.482321 6 7 8 9 10 6 C 0.000000 7 H 3.440333 0.000000 8 H 2.227825 2.600090 0.000000 9 H 1.105453 4.314668 2.449790 0.000000 10 C 3.773262 4.268140 5.094288 4.671386 0.000000 11 C 2.459955 5.123199 4.291750 2.653059 3.000821 12 H 4.274237 5.158995 5.685045 5.004461 1.082623 13 H 4.617353 4.434857 5.745151 5.593277 1.078312 14 H 3.466404 5.763513 5.235843 3.732741 2.779794 15 H 2.726116 5.789918 4.488088 2.463356 4.075221 16 S 1.879753 3.959026 3.462906 2.488739 4.269122 17 O 2.676028 3.180455 3.880239 3.670409 3.387897 18 O 2.687643 4.162375 3.420208 2.994191 5.577004 19 H 3.745343 2.495488 4.339356 4.849806 2.718687 11 12 13 14 15 11 C 0.000000 12 H 2.835376 0.000000 13 H 4.074705 1.798915 0.000000 14 H 1.079813 2.252543 3.812570 0.000000 15 H 1.075198 3.863333 5.147656 1.794829 0.000000 16 S 3.596366 4.966573 4.884727 4.437686 3.895569 17 O 4.033391 4.326786 3.683203 4.622553 4.705457 18 O 4.835357 6.329453 6.121411 5.767271 4.970869 19 H 4.648204 3.797303 2.529555 4.971594 5.565454 16 17 18 19 16 S 0.000000 17 O 1.698626 0.000000 18 O 1.455975 2.609409 0.000000 19 H 3.582156 2.017035 4.385588 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578719 -0.131479 1.717201 2 6 0 -0.197997 -1.363425 1.344516 3 6 0 0.411313 -1.454218 -0.031132 4 6 0 1.528407 -0.412557 -0.156809 5 6 0 1.073219 0.936182 0.208667 6 6 0 -0.343113 0.956468 0.720680 7 1 0 -0.312392 -2.264208 1.929892 8 1 0 -1.059409 0.117940 2.656396 9 1 0 -0.676859 1.949115 1.074648 10 6 0 2.759417 -0.731889 -0.606445 11 6 0 1.770187 2.023538 0.052322 12 1 0 3.595886 -0.044591 -0.602675 13 1 0 3.036966 -1.723582 -0.926238 14 1 0 2.770242 2.036467 -0.354765 15 1 0 1.387858 3.009024 0.249022 16 16 0 -1.344706 0.430550 -0.780551 17 8 0 -0.587459 -1.073102 -1.006244 18 8 0 -2.719845 0.270186 -0.329839 19 1 0 0.695163 -2.481348 -0.342803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6670885 0.9840165 0.8736816 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.7550497654 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.008187 0.004308 -0.008925 Ang= -1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307918599573E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645238 -0.000328658 0.001275095 2 6 -0.001918317 0.000599343 -0.000175005 3 6 -0.000556220 -0.001073996 -0.002384673 4 6 -0.017436685 0.007132956 -0.020505516 5 6 0.029941956 0.029981574 -0.013845333 6 6 0.004596362 0.002359188 0.001702818 7 1 0.000229954 -0.000264413 -0.000135058 8 1 0.000223714 -0.000216609 -0.000232901 9 1 -0.000434471 0.000009270 -0.000188024 10 6 0.013664783 0.006584353 0.013424974 11 6 -0.027169445 -0.038256355 0.017169539 12 1 0.002666343 -0.003291935 -0.001830839 13 1 0.000834634 0.000418912 -0.000881921 14 1 -0.003480856 -0.000539406 0.001313318 15 1 -0.001482492 -0.001558428 0.005489392 16 16 0.000001788 0.000092184 -0.000896899 17 8 0.000881129 -0.000567296 -0.000297147 18 8 0.000476202 -0.000016917 0.000142435 19 1 -0.000393139 -0.001063765 0.000855745 ------------------------------------------------------------------- Cartesian Forces: Max 0.038256355 RMS 0.010077694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056877345 RMS 0.006140392 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 2.02D-03 DEPred=-2.72D-03 R=-7.43D-01 Trust test=-7.43D-01 RLast= 5.10D-01 DXMaxT set to 1.20D+00 ITU= -1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65264. Iteration 1 RMS(Cart)= 0.04167899 RMS(Int)= 0.00270084 Iteration 2 RMS(Cart)= 0.00282276 RMS(Int)= 0.00011566 Iteration 3 RMS(Cart)= 0.00001993 RMS(Int)= 0.00011446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53641 0.00159 -0.00080 0.00000 -0.00077 2.53565 R2 2.82335 -0.00009 -0.00292 0.00000 -0.00291 2.82044 R3 2.04873 -0.00019 -0.00029 0.00000 -0.00029 2.04844 R4 2.84836 0.00024 -0.00263 0.00000 -0.00263 2.84573 R5 2.04157 -0.00021 -0.00013 0.00000 -0.00013 2.04144 R6 2.89612 -0.00274 -0.01520 0.00000 -0.01520 2.88092 R7 2.73432 0.00121 0.00266 0.00000 0.00266 2.73698 R8 2.09811 -0.00119 -0.00311 0.00000 -0.00311 2.09501 R9 2.77723 0.01210 0.01143 0.00000 0.01142 2.78865 R10 2.54905 -0.02031 -0.02804 0.00000 -0.02804 2.52101 R11 2.84626 0.00367 -0.00977 0.00000 -0.00977 2.83649 R12 2.45850 0.05688 0.05535 0.00000 0.05535 2.51385 R13 2.08900 -0.00027 -0.00211 0.00000 -0.00211 2.08689 R14 3.55222 0.00124 0.00560 0.00000 0.00560 3.55782 R15 2.04586 -0.00127 -0.00094 0.00000 -0.00094 2.04492 R16 2.03771 0.00080 0.00331 0.00000 0.00331 2.04103 R17 2.04055 0.00283 0.00276 0.00000 0.00276 2.04331 R18 2.03183 0.00467 0.00477 0.00000 0.00477 2.03660 R19 3.20994 0.00094 -0.00062 0.00000 -0.00063 3.20931 R20 2.75139 0.00047 -0.00041 0.00000 -0.00041 2.75098 A1 2.02465 0.00056 0.00001 0.00000 0.00001 2.02466 A2 2.18642 -0.00020 -0.00004 0.00000 -0.00004 2.18638 A3 2.07169 -0.00038 -0.00019 0.00000 -0.00018 2.07151 A4 2.00796 0.00094 0.00061 0.00000 0.00061 2.00856 A5 2.19543 -0.00042 -0.00070 0.00000 -0.00069 2.19474 A6 2.07956 -0.00054 -0.00017 0.00000 -0.00016 2.07940 A7 1.90557 -0.00033 -0.00139 0.00000 -0.00141 1.90416 A8 1.89669 -0.00053 0.00197 0.00000 0.00197 1.89866 A9 1.99904 0.00065 0.00238 0.00000 0.00241 2.00145 A10 1.84299 0.00102 0.00497 0.00000 0.00498 1.84798 A11 2.00360 -0.00109 -0.00690 0.00000 -0.00689 1.99670 A12 1.80386 0.00038 -0.00012 0.00000 -0.00014 1.80373 A13 1.95801 0.00069 -0.00198 0.00000 -0.00198 1.95604 A14 2.13132 -0.00148 0.01494 0.00000 0.01501 2.14633 A15 2.19298 0.00078 -0.01240 0.00000 -0.01232 2.18066 A16 1.96942 -0.00335 0.00091 0.00000 0.00093 1.97035 A17 2.17879 0.00221 -0.01023 0.00000 -0.01013 2.16866 A18 2.13337 0.00118 0.01032 0.00000 0.01042 2.14379 A19 1.94467 0.00016 -0.00473 0.00000 -0.00475 1.93991 A20 1.97436 0.00032 0.00442 0.00000 0.00445 1.97880 A21 1.81824 -0.00066 0.00097 0.00000 0.00097 1.81921 A22 1.98760 -0.00082 -0.00380 0.00000 -0.00380 1.98381 A23 1.79855 0.00044 0.00180 0.00000 0.00181 1.80036 A24 1.92419 0.00061 0.00166 0.00000 0.00166 1.92585 A25 2.15754 -0.00035 -0.01948 0.00000 -0.01885 2.13869 A26 2.15492 -0.00062 0.00362 0.00000 0.00425 2.15918 A27 1.96710 0.00126 0.01758 0.00000 0.01821 1.98531 A28 2.15492 0.00098 -0.01785 0.00000 -0.01771 2.13721 A29 2.15745 0.00167 0.00549 0.00000 0.00562 2.16307 A30 1.96852 -0.00239 0.01384 0.00000 0.01398 1.98250 A31 1.68730 0.00104 0.00134 0.00000 0.00134 1.68864 A32 1.86172 -0.00015 0.00095 0.00000 0.00095 1.86268 A33 1.94409 -0.00065 -0.00160 0.00000 -0.00159 1.94250 A34 2.03906 0.00014 -0.00288 0.00000 -0.00286 2.03620 D1 -0.00020 -0.00008 -0.00176 0.00000 -0.00176 -0.00196 D2 -3.11810 0.00072 0.00817 0.00000 0.00818 -3.10992 D3 3.10963 -0.00077 -0.00885 0.00000 -0.00886 3.10077 D4 -0.00827 0.00003 0.00108 0.00000 0.00108 -0.00719 D5 -0.87920 -0.00103 -0.00172 0.00000 -0.00173 -0.88093 D6 3.13818 -0.00031 0.00391 0.00000 0.00390 -3.14111 D7 1.04840 -0.00080 -0.00113 0.00000 -0.00113 1.04726 D8 2.29197 -0.00039 0.00487 0.00000 0.00487 2.29683 D9 0.02616 0.00033 0.01050 0.00000 0.01050 0.03666 D10 -2.06363 -0.00016 0.00546 0.00000 0.00547 -2.05816 D11 0.89771 0.00151 0.00529 0.00000 0.00530 0.90301 D12 -1.10436 0.00076 -0.00093 0.00000 -0.00092 -1.10527 D13 -3.11110 0.00025 -0.00349 0.00000 -0.00347 -3.11457 D14 -2.26589 0.00076 -0.00395 0.00000 -0.00395 -2.26984 D15 2.01523 0.00001 -0.01017 0.00000 -0.01016 2.00506 D16 0.00849 -0.00049 -0.01273 0.00000 -0.01272 -0.00423 D17 -0.91757 -0.00058 0.00065 0.00000 0.00064 -0.91693 D18 2.26652 -0.00060 -0.02371 0.00000 -0.02363 2.24289 D19 1.11891 -0.00081 0.00490 0.00000 0.00488 1.12379 D20 -1.98018 -0.00083 -0.01945 0.00000 -0.01939 -1.99957 D21 3.09372 -0.00026 0.00435 0.00000 0.00434 3.09805 D22 -0.00538 -0.00028 -0.02000 0.00000 -0.01993 -0.02531 D23 0.93897 -0.00102 0.00264 0.00000 0.00264 0.94161 D24 -1.10352 -0.00091 0.00068 0.00000 0.00070 -1.10282 D25 3.06925 -0.00031 0.00632 0.00000 0.00634 3.07559 D26 0.07877 0.00063 -0.00519 0.00000 -0.00519 0.07358 D27 -3.00287 -0.00019 -0.03587 0.00000 -0.03602 -3.03889 D28 -3.10712 0.00058 0.02029 0.00000 0.02045 -3.08667 D29 0.09442 -0.00024 -0.01039 0.00000 -0.01037 0.08405 D30 -3.01926 -0.00367 -0.16697 0.00000 -0.16696 3.09697 D31 0.02434 0.00030 -0.07000 0.00000 -0.06999 -0.04565 D32 0.17077 -0.00367 -0.19477 0.00000 -0.19479 -0.02402 D33 -3.06883 0.00030 -0.09780 0.00000 -0.09781 3.11655 D34 0.80390 -0.00012 0.00621 0.00000 0.00623 0.81013 D35 3.06274 -0.00024 0.00489 0.00000 0.00491 3.06766 D36 -1.13624 0.00035 0.00608 0.00000 0.00611 -1.13014 D37 -2.39586 0.00072 0.03581 0.00000 0.03575 -2.36011 D38 -0.13701 0.00060 0.03450 0.00000 0.03443 -0.10258 D39 1.94718 0.00119 0.03569 0.00000 0.03563 1.98281 D40 -0.01540 -0.00127 0.05155 0.00000 0.05158 0.03618 D41 3.04809 0.00298 0.09693 0.00000 0.09695 -3.13814 D42 -3.09167 -0.00202 0.01821 0.00000 0.01819 -3.07349 D43 -0.02818 0.00223 0.06358 0.00000 0.06356 0.03538 D44 -1.00757 0.00074 0.00314 0.00000 0.00313 -1.00443 D45 0.99482 0.00040 0.00219 0.00000 0.00219 0.99702 D46 1.02466 0.00083 -0.00098 0.00000 -0.00101 1.02366 D47 3.02705 0.00049 -0.00193 0.00000 -0.00195 3.02511 D48 -3.13096 0.00042 -0.00359 0.00000 -0.00360 -3.13456 D49 -1.12857 0.00008 -0.00454 0.00000 -0.00454 -1.13311 D50 0.05872 0.00003 -0.00368 0.00000 -0.00367 0.05504 D51 -1.87606 -0.00011 -0.00491 0.00000 -0.00492 -1.88097 Item Value Threshold Converged? Maximum Force 0.056877 0.000450 NO RMS Force 0.006140 0.000300 NO Maximum Displacement 0.239682 0.001800 NO RMS Displacement 0.041776 0.001200 NO Predicted change in Energy=-8.252893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756772 1.139744 1.135152 2 6 0 0.464511 1.826181 0.019880 3 6 0 -0.058160 0.995649 -1.122377 4 6 0 -1.218836 0.140303 -0.627028 5 6 0 -0.860091 -0.639864 0.573098 6 6 0 0.519544 -0.332701 1.078345 7 1 0 0.601058 2.888443 -0.121440 8 1 0 1.175587 1.564815 2.040104 9 1 0 0.773699 -0.854056 2.018106 10 6 0 -2.404379 0.101323 -1.237512 11 6 0 -1.649824 -1.548360 1.139294 12 1 0 -3.210329 -0.538837 -0.903394 13 1 0 -2.653063 0.698188 -2.102641 14 1 0 -2.617913 -1.808874 0.734210 15 1 0 -1.383743 -2.113118 2.017778 16 16 0 1.630345 -0.926885 -0.320830 17 8 0 0.973124 0.065095 -1.532538 18 8 0 2.986005 -0.519247 0.018646 19 1 0 -0.271940 1.565466 -2.049020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341806 0.000000 3 C 2.404437 1.505895 0.000000 4 C 2.829698 2.468671 1.524518 0.000000 5 C 2.469242 2.853419 2.488499 1.475690 0.000000 6 C 1.492514 2.405026 2.634659 2.480725 1.501005 7 H 2.158985 1.080285 2.240337 3.334652 3.881531 8 H 1.083987 2.157601 3.442000 3.856953 3.340165 9 H 2.180626 3.357406 3.738452 3.457698 2.191619 10 C 4.086652 3.575849 2.513527 1.334062 2.492486 11 C 3.607995 4.136548 3.757730 2.481376 1.330272 12 H 4.765626 4.466564 3.512658 2.122181 2.777382 13 H 4.722844 3.936589 2.789789 2.132059 3.487794 14 H 4.499289 4.819256 4.226653 2.758564 2.117187 15 H 3.992737 4.788081 4.613261 3.478520 2.128801 16 S 2.674691 3.009091 2.681355 3.057855 2.661533 17 O 2.884138 2.402106 1.448347 2.372824 2.879470 18 O 2.994715 3.443685 3.586612 4.304949 3.887726 19 H 3.373194 2.211488 1.108630 2.224806 3.476334 6 7 8 9 10 6 C 0.000000 7 H 3.438298 0.000000 8 H 2.226194 2.598912 0.000000 9 H 1.104335 4.314366 2.452129 0.000000 10 C 3.755116 4.248094 5.069588 4.648868 0.000000 11 C 2.487509 5.132362 4.299566 2.669800 2.989986 12 H 4.228680 5.185014 5.685577 4.950454 1.082125 13 H 4.609429 4.394506 5.707183 5.579669 1.080065 14 H 3.484416 5.758359 5.241925 3.750079 2.753568 15 H 2.770365 5.790622 4.480833 2.497958 4.067230 16 S 1.882717 3.956755 3.462569 2.491940 4.263392 17 O 2.679680 3.178195 3.879938 3.673102 3.390557 18 O 2.690945 4.161724 3.421582 3.000705 5.569495 19 H 3.742979 2.495587 4.337772 4.846540 2.711006 11 12 13 14 15 11 C 0.000000 12 H 2.761682 0.000000 13 H 4.069841 1.810792 0.000000 14 H 1.081275 2.155388 3.786069 0.000000 15 H 1.077722 3.787878 5.147083 1.806457 0.000000 16 S 3.643858 4.891020 4.915618 4.465278 3.995117 17 O 4.076982 4.273387 3.724924 4.641708 4.785831 18 O 4.879122 6.264590 6.146633 5.794744 5.062771 19 H 4.664743 3.791395 2.534718 4.963479 5.595260 16 17 18 19 16 S 0.000000 17 O 1.698293 0.000000 18 O 1.455756 2.607550 0.000000 19 H 3.580103 2.016941 4.385826 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563455 -0.101517 1.718603 2 6 0 -0.198668 -1.341737 1.359117 3 6 0 0.392124 -1.458562 -0.021114 4 6 0 1.515944 -0.439331 -0.170624 5 6 0 1.079089 0.924204 0.186577 6 6 0 -0.328593 0.969159 0.705641 7 1 0 -0.322044 -2.233814 1.955767 8 1 0 -1.037095 0.164477 2.656654 9 1 0 -0.643631 1.971310 1.046227 10 6 0 2.737580 -0.762927 -0.597955 11 6 0 1.828032 2.013502 0.037796 12 1 0 3.518388 -0.027274 -0.739901 13 1 0 3.042719 -1.771996 -0.832920 14 1 0 2.818832 1.981877 -0.394028 15 1 0 1.504806 3.006733 0.303319 16 16 0 -1.350855 0.431895 -0.781286 17 8 0 -0.614604 -1.083848 -0.992607 18 8 0 -2.723749 0.292792 -0.317562 19 1 0 0.666219 -2.489936 -0.321445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6674233 0.9816075 0.8708476 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6390729156 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002836 0.001527 -0.003037 Ang= -0.51 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.005355 -0.002781 0.005887 Ang= 0.97 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) = -0.335881297834E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681176 0.000370027 0.001791331 2 6 -0.000136515 0.001838186 -0.000382813 3 6 0.001294963 0.002507377 -0.003019797 4 6 -0.003245564 0.002082842 -0.005546534 5 6 0.004559731 -0.000116927 0.000248547 6 6 0.003165246 0.000540894 0.002100793 7 1 -0.000028414 -0.000048154 -0.000009133 8 1 0.000011802 -0.000047152 -0.000004552 9 1 0.000265625 -0.000173702 0.000289359 10 6 0.000724343 0.000628448 0.000487883 11 6 -0.003791462 -0.007301048 0.001759770 12 1 -0.001381340 0.001058743 -0.000521404 13 1 0.000059725 -0.000550469 -0.000651460 14 1 -0.001546922 -0.000080491 0.002129845 15 1 -0.000481254 -0.000380996 0.001111704 16 16 -0.000250106 -0.000044485 -0.000341902 17 8 -0.000414315 -0.000134449 0.000491964 18 8 0.000386379 0.000019861 0.000271474 19 1 0.000126901 -0.000168506 -0.000205074 ------------------------------------------------------------------- Cartesian Forces: Max 0.007301048 RMS 0.001831941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010884938 RMS 0.001674179 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 ITU= 0 -1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00236 0.00263 0.00603 0.00673 Eigenvalues --- 0.01268 0.01396 0.01568 0.01759 0.02013 Eigenvalues --- 0.04170 0.04862 0.05029 0.05454 0.06968 Eigenvalues --- 0.08020 0.08203 0.10258 0.11504 0.12261 Eigenvalues --- 0.13918 0.14222 0.15727 0.15975 0.15992 Eigenvalues --- 0.16002 0.16004 0.18139 0.20451 0.20768 Eigenvalues --- 0.22017 0.24950 0.25968 0.27667 0.29006 Eigenvalues --- 0.30012 0.31793 0.32822 0.33279 0.33504 Eigenvalues --- 0.33657 0.34172 0.34360 0.35565 0.35996 Eigenvalues --- 0.36261 0.37419 0.49715 0.51530 0.73163 Eigenvalues --- 0.91644 RFO step: Lambda=-1.49939923D-03 EMin= 2.29229863D-03 Quartic linear search produced a step of -0.00033. Iteration 1 RMS(Cart)= 0.04148390 RMS(Int)= 0.00539265 Iteration 2 RMS(Cart)= 0.00540489 RMS(Int)= 0.00114814 Iteration 3 RMS(Cart)= 0.00008529 RMS(Int)= 0.00114494 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00114494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53565 0.00246 0.00000 0.00292 0.00288 2.53853 R2 2.82044 0.00153 0.00000 0.00413 0.00407 2.82452 R3 2.04844 -0.00002 0.00000 0.00013 0.00013 2.04857 R4 2.84573 0.00171 0.00000 0.00361 0.00363 2.84936 R5 2.04144 -0.00005 0.00000 -0.00009 -0.00009 2.04135 R6 2.88092 0.00273 0.00000 0.01566 0.01568 2.89660 R7 2.73698 0.00005 0.00000 -0.00129 -0.00129 2.73569 R8 2.09501 0.00006 0.00000 0.00217 0.00217 2.09718 R9 2.78865 0.00872 0.00000 0.00932 0.00935 2.79800 R10 2.52101 0.00081 0.00000 -0.01177 -0.01177 2.50924 R11 2.83649 0.00399 0.00000 0.01624 0.01623 2.85272 R12 2.51385 0.01088 0.00001 0.01053 0.01054 2.52439 R13 2.08689 0.00039 0.00000 0.00201 0.00201 2.08890 R14 3.55782 0.00030 0.00000 -0.00414 -0.00412 3.55370 R15 2.04492 0.00024 0.00000 0.00038 0.00038 2.04530 R16 2.04103 0.00020 0.00000 -0.00172 -0.00172 2.03930 R17 2.04331 0.00061 0.00000 -0.00014 -0.00013 2.04318 R18 2.03660 0.00099 0.00000 -0.00039 -0.00039 2.03621 R19 3.20931 0.00098 0.00000 -0.00036 -0.00033 3.20898 R20 2.75098 0.00043 0.00000 0.00052 0.00052 2.75150 A1 2.02466 0.00034 0.00000 0.00131 0.00126 2.02592 A2 2.18638 -0.00015 0.00000 -0.00044 -0.00042 2.18596 A3 2.07151 -0.00021 0.00000 -0.00078 -0.00076 2.07075 A4 2.00856 0.00040 0.00000 -0.00026 -0.00024 2.00832 A5 2.19474 -0.00019 0.00000 0.00056 0.00053 2.19528 A6 2.07940 -0.00022 0.00000 -0.00005 -0.00007 2.07933 A7 1.90416 0.00048 0.00000 -0.00246 -0.00248 1.90168 A8 1.89866 -0.00071 0.00000 -0.00102 -0.00100 1.89766 A9 2.00145 0.00019 0.00000 0.00017 0.00013 2.00158 A10 1.84798 -0.00002 0.00000 -0.00040 -0.00041 1.84757 A11 1.99670 -0.00051 0.00000 0.00424 0.00426 2.00097 A12 1.80373 0.00050 0.00000 -0.00071 -0.00069 1.80304 A13 1.95604 -0.00055 0.00000 -0.00019 -0.00031 1.95573 A14 2.14633 -0.00239 0.00000 -0.01362 -0.01367 2.13267 A15 2.18066 0.00294 0.00000 0.01343 0.01335 2.19400 A16 1.97035 -0.00157 0.00000 -0.00554 -0.00559 1.96476 A17 2.16866 0.00298 0.00000 0.01262 0.01264 2.18130 A18 2.14379 -0.00140 0.00000 -0.00722 -0.00720 2.13659 A19 1.93991 0.00073 0.00000 0.00619 0.00621 1.94612 A20 1.97880 0.00006 0.00000 -0.00294 -0.00296 1.97584 A21 1.81921 -0.00067 0.00000 -0.00050 -0.00048 1.81873 A22 1.98381 -0.00056 0.00000 0.00219 0.00222 1.98602 A23 1.80036 -0.00003 0.00000 -0.00323 -0.00331 1.79705 A24 1.92585 0.00045 0.00000 -0.00218 -0.00216 1.92369 A25 2.13869 0.00199 0.00000 0.02283 0.01760 2.15629 A26 2.15918 -0.00081 0.00000 -0.00886 -0.01410 2.14508 A27 1.98531 -0.00118 0.00000 -0.01380 -0.01912 1.96619 A28 2.13721 0.00214 0.00000 0.02396 0.01975 2.15696 A29 2.16307 -0.00047 0.00000 -0.00571 -0.00992 2.15316 A30 1.98250 -0.00162 0.00000 -0.01367 -0.01791 1.96459 A31 1.68864 0.00084 0.00000 -0.00099 -0.00099 1.68765 A32 1.86268 -0.00027 0.00000 -0.00085 -0.00084 1.86183 A33 1.94250 -0.00049 0.00000 0.00179 0.00180 1.94430 A34 2.03620 0.00070 0.00000 0.00509 0.00502 2.04122 D1 -0.00196 0.00001 0.00000 0.00487 0.00488 0.00292 D2 -3.10992 0.00048 0.00000 -0.00402 -0.00405 -3.11397 D3 3.10077 -0.00045 0.00000 0.00733 0.00736 3.10812 D4 -0.00719 0.00002 0.00000 -0.00156 -0.00157 -0.00876 D5 -0.88093 -0.00057 0.00000 -0.00110 -0.00104 -0.88197 D6 -3.14111 -0.00050 0.00000 -0.00707 -0.00705 3.13503 D7 1.04726 -0.00064 0.00000 -0.00250 -0.00251 1.04475 D8 2.29683 -0.00015 0.00000 -0.00340 -0.00335 2.29348 D9 0.03666 -0.00007 0.00000 -0.00936 -0.00936 0.02730 D10 -2.05816 -0.00021 0.00000 -0.00479 -0.00482 -2.06298 D11 0.90301 0.00063 0.00000 0.00048 0.00043 0.90344 D12 -1.10527 0.00077 0.00000 0.00282 0.00278 -1.10249 D13 -3.11457 0.00051 0.00000 0.00429 0.00423 -3.11034 D14 -2.26984 0.00018 0.00000 0.00876 0.00874 -2.26110 D15 2.00506 0.00033 0.00000 0.01110 0.01109 2.01615 D16 -0.00423 0.00007 0.00000 0.01256 0.01254 0.00831 D17 -0.91693 0.00000 0.00000 -0.01614 -0.01616 -0.93309 D18 2.24289 -0.00013 0.00000 0.00619 0.00599 2.24888 D19 1.12379 -0.00060 0.00000 -0.01876 -0.01876 1.10503 D20 -1.99957 -0.00073 0.00000 0.00357 0.00338 -1.99619 D21 3.09805 -0.00026 0.00000 -0.01773 -0.01769 3.08036 D22 -0.02531 -0.00039 0.00000 0.00460 0.00445 -0.02086 D23 0.94161 -0.00061 0.00000 -0.00817 -0.00818 0.93343 D24 -1.10282 -0.00081 0.00000 -0.00459 -0.00458 -1.10740 D25 3.07559 -0.00046 0.00000 -0.00887 -0.00890 3.06670 D26 0.07358 0.00022 0.00000 0.02330 0.02328 0.09686 D27 -3.03889 -0.00011 -0.00001 0.02866 0.02872 -3.01017 D28 -3.08667 0.00029 0.00000 0.00011 -0.00015 -3.08681 D29 0.08405 -0.00005 0.00000 0.00547 0.00530 0.08934 D30 3.09697 0.00084 -0.00003 0.00774 0.00809 3.10506 D31 -0.04565 0.00074 -0.00001 0.21259 0.21214 0.16649 D32 -0.02402 0.00074 -0.00003 0.03318 0.03357 0.00956 D33 3.11655 0.00064 -0.00002 0.23802 0.23762 -2.92901 D34 0.81013 -0.00026 0.00000 -0.01738 -0.01740 0.79273 D35 3.06766 -0.00001 0.00000 -0.01411 -0.01408 3.05358 D36 -1.13014 0.00023 0.00000 -0.01766 -0.01765 -1.14779 D37 -2.36011 0.00015 0.00001 -0.02228 -0.02230 -2.38241 D38 -0.10258 0.00041 0.00001 -0.01900 -0.01898 -0.12156 D39 1.98281 0.00064 0.00001 -0.02255 -0.02256 1.96025 D40 0.03618 -0.00137 0.00001 -0.17820 -0.17800 -0.14182 D41 -3.13814 0.00069 0.00002 0.00503 0.00476 -3.13337 D42 -3.07349 -0.00174 0.00000 -0.17240 -0.17212 3.03758 D43 0.03538 0.00031 0.00001 0.01083 0.01065 0.04603 D44 -1.00443 0.00038 0.00000 -0.00337 -0.00338 -1.00781 D45 0.99702 0.00010 0.00000 -0.00205 -0.00205 0.99497 D46 1.02366 0.00092 0.00000 0.00197 0.00196 1.02561 D47 3.02511 0.00064 0.00000 0.00329 0.00329 3.02839 D48 -3.13456 0.00047 0.00000 0.00159 0.00157 -3.13299 D49 -1.13311 0.00019 0.00000 0.00291 0.00290 -1.13021 D50 0.05504 0.00009 0.00000 0.00807 0.00807 0.06312 D51 -1.88097 0.00014 0.00000 0.00897 0.00897 -1.87200 Item Value Threshold Converged? Maximum Force 0.010885 0.000450 NO RMS Force 0.001674 0.000300 NO Maximum Displacement 0.207387 0.001800 NO RMS Displacement 0.044006 0.001200 NO Predicted change in Energy=-8.661523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759629 1.138171 1.140235 2 6 0 0.466495 1.833195 0.028681 3 6 0 -0.065796 1.010568 -1.117385 4 6 0 -1.235455 0.156140 -0.616012 5 6 0 -0.866917 -0.649716 0.570182 6 6 0 0.520462 -0.335826 1.075676 7 1 0 0.600880 2.896662 -0.105089 8 1 0 1.178301 1.557445 2.048036 9 1 0 0.783353 -0.861194 2.012042 10 6 0 -2.410782 0.133669 -1.233461 11 6 0 -1.637559 -1.587079 1.128714 12 1 0 -3.240398 -0.485713 -0.917964 13 1 0 -2.574937 0.588443 -2.198242 14 1 0 -2.665365 -1.764249 0.843711 15 1 0 -1.345878 -2.153760 1.997525 16 16 0 1.624073 -0.921294 -0.329917 17 8 0 0.957890 0.075062 -1.532863 18 8 0 2.980755 -0.513517 0.006468 19 1 0 -0.276386 1.586260 -2.042502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343331 0.000000 3 C 2.407168 1.507819 0.000000 4 C 2.833575 2.474829 1.532816 0.000000 5 C 2.483375 2.869853 2.499244 1.480635 0.000000 6 C 1.494670 2.409100 2.639317 2.487385 1.509593 7 H 2.160630 1.080238 2.241997 3.338207 3.897077 8 H 1.084057 2.158819 3.444814 3.858371 3.352391 9 H 2.181300 3.360632 3.744043 3.466586 2.201606 10 C 4.085947 3.572130 2.506269 1.327833 2.500068 11 C 3.629550 4.163579 3.776662 2.498914 1.335851 12 H 4.782614 4.473760 3.515213 2.126722 2.806223 13 H 4.750470 3.969749 2.764458 2.117676 3.480595 14 H 4.499173 4.838846 4.278232 2.804163 2.133405 15 H 4.000614 4.801755 4.621065 3.489757 2.128112 16 S 2.673950 3.009284 2.684745 3.069139 2.662511 17 O 2.883567 2.402274 1.447663 2.378644 2.877154 18 O 2.991138 3.439339 3.587110 4.314203 3.891131 19 H 3.376969 2.214192 1.109779 2.236052 3.489188 6 7 8 9 10 6 C 0.000000 7 H 3.442332 0.000000 8 H 2.227715 2.600550 0.000000 9 H 1.105397 4.317061 2.450937 0.000000 10 C 3.760948 4.239984 5.067235 4.661065 0.000000 11 C 2.495095 5.161086 4.319983 2.677310 3.023031 12 H 4.259241 5.182340 5.700575 4.991642 1.082328 13 H 4.599381 4.449155 5.749490 5.577279 1.079152 14 H 3.499099 5.769980 5.220902 3.751554 2.825163 15 H 2.763677 5.806686 4.488549 2.490896 4.099465 16 S 1.880537 3.959073 3.463743 2.489015 4.267246 17 O 2.676685 3.182361 3.881865 3.670611 3.382458 18 O 2.688460 4.159996 3.421363 2.995293 5.570003 19 H 3.748655 2.498063 4.341594 4.853081 2.705589 11 12 13 14 15 11 C 0.000000 12 H 2.823295 0.000000 13 H 4.084142 1.798822 0.000000 14 H 1.081204 2.251403 3.846663 0.000000 15 H 1.077514 3.856379 5.160884 1.795564 0.000000 16 S 3.634435 4.919208 4.837523 4.526285 3.969454 17 O 4.072230 4.279975 3.631413 4.707349 4.768503 18 O 4.872452 6.289522 6.077892 5.843284 5.037306 19 H 4.688228 3.787218 2.510624 5.026266 5.608331 16 17 18 19 16 S 0.000000 17 O 1.698117 0.000000 18 O 1.456029 2.609204 0.000000 19 H 3.582250 2.016653 4.383641 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571658 -0.105611 1.719024 2 6 0 -0.207623 -1.347621 1.359263 3 6 0 0.393676 -1.463237 -0.018630 4 6 0 1.527499 -0.440745 -0.154576 5 6 0 1.083257 0.930397 0.184391 6 6 0 -0.332394 0.968208 0.707242 7 1 0 -0.330822 -2.239669 1.955909 8 1 0 -1.045546 0.160431 2.657017 9 1 0 -0.654838 1.968669 1.049312 10 6 0 2.739241 -0.780256 -0.578315 11 6 0 1.815065 2.035544 0.018247 12 1 0 3.545928 -0.071465 -0.713612 13 1 0 2.964763 -1.750764 -0.992831 14 1 0 2.858325 2.025006 -0.265477 15 1 0 1.468035 3.021199 0.281098 16 16 0 -1.346895 0.432614 -0.782841 17 8 0 -0.604093 -1.079634 -0.994864 18 8 0 -2.721062 0.289761 -0.323192 19 1 0 0.663335 -2.496304 -0.321393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6563914 0.9826955 0.8688101 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.3202952736 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000432 0.001251 -0.000249 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) = -0.321327117147E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001211642 -0.000525942 -0.000238247 2 6 -0.001305820 -0.000447381 0.000523453 3 6 0.000642405 -0.000053944 -0.000400784 4 6 0.006818007 0.002956342 0.001081203 5 6 0.002831392 0.000400527 0.003003300 6 6 0.000285025 -0.000975416 -0.000581286 7 1 0.000172867 -0.000223246 -0.000054365 8 1 0.000107543 -0.000214173 -0.000218880 9 1 -0.000586697 0.000094827 -0.000326441 10 6 -0.001929175 -0.011374414 -0.009399185 11 6 -0.003745406 0.007278903 0.006093511 12 1 -0.001377631 0.002700831 0.001906945 13 1 -0.003241356 0.006697922 0.001677817 14 1 0.001641726 -0.002925411 -0.003201301 15 1 0.001147132 -0.002670623 -0.000300949 16 16 -0.000073480 0.000166449 -0.000417627 17 8 -0.000292607 -0.000090912 0.000025880 18 8 0.000367784 -0.000046958 0.000083476 19 1 -0.000250066 -0.000747380 0.000743480 ------------------------------------------------------------------- Cartesian Forces: Max 0.011374414 RMS 0.002986592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008533250 RMS 0.001547030 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 12 11 DE= 1.46D-03 DEPred=-8.66D-04 R=-1.68D+00 Trust test=-1.68D+00 RLast= 4.16D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74739. Iteration 1 RMS(Cart)= 0.03261853 RMS(Int)= 0.00225863 Iteration 2 RMS(Cart)= 0.00212540 RMS(Int)= 0.00021479 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00021472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53853 -0.00035 -0.00215 0.00000 -0.00215 2.53638 R2 2.82452 -0.00109 -0.00304 0.00000 -0.00303 2.82148 R3 2.04857 -0.00022 -0.00010 0.00000 -0.00010 2.04847 R4 2.84936 -0.00054 -0.00272 0.00000 -0.00272 2.84664 R5 2.04135 -0.00019 0.00007 0.00000 0.00007 2.04142 R6 2.89660 -0.00157 -0.01172 0.00000 -0.01172 2.88488 R7 2.73569 -0.00003 0.00097 0.00000 0.00097 2.73665 R8 2.09718 -0.00096 -0.00162 0.00000 -0.00162 2.09556 R9 2.79800 0.00308 -0.00698 0.00000 -0.00699 2.79101 R10 2.50924 0.00853 0.00880 0.00000 0.00880 2.51804 R11 2.85272 -0.00219 -0.01213 0.00000 -0.01213 2.84059 R12 2.52439 0.00045 -0.00788 0.00000 -0.00788 2.51651 R13 2.08890 -0.00046 -0.00150 0.00000 -0.00150 2.08740 R14 3.55370 0.00040 0.00308 0.00000 0.00307 3.55677 R15 2.04530 0.00007 -0.00029 0.00000 -0.00029 2.04502 R16 2.03930 0.00182 0.00129 0.00000 0.00129 2.04059 R17 2.04318 -0.00024 0.00010 0.00000 0.00010 2.04328 R18 2.03621 0.00147 0.00029 0.00000 0.00029 2.03650 R19 3.20898 0.00027 0.00025 0.00000 0.00024 3.20922 R20 2.75150 0.00035 -0.00039 0.00000 -0.00039 2.75111 A1 2.02592 0.00036 -0.00094 0.00000 -0.00093 2.02499 A2 2.18596 -0.00008 0.00032 0.00000 0.00031 2.18627 A3 2.07075 -0.00029 0.00057 0.00000 0.00056 2.07131 A4 2.00832 0.00032 0.00018 0.00000 0.00018 2.00850 A5 2.19528 -0.00016 -0.00040 0.00000 -0.00040 2.19488 A6 2.07933 -0.00017 0.00006 0.00000 0.00006 2.07939 A7 1.90168 -0.00051 0.00185 0.00000 0.00186 1.90354 A8 1.89766 0.00016 0.00075 0.00000 0.00075 1.89840 A9 2.00158 0.00042 -0.00010 0.00000 -0.00009 2.00149 A10 1.84757 0.00031 0.00030 0.00000 0.00031 1.84787 A11 2.00097 -0.00038 -0.00319 0.00000 -0.00319 1.99778 A12 1.80304 0.00007 0.00051 0.00000 0.00051 1.80355 A13 1.95573 -0.00061 0.00023 0.00000 0.00025 1.95598 A14 2.13267 -0.00002 0.01022 0.00000 0.01023 2.14289 A15 2.19400 0.00067 -0.00997 0.00000 -0.00996 2.18404 A16 1.96476 0.00027 0.00418 0.00000 0.00419 1.96895 A17 2.18130 0.00007 -0.00945 0.00000 -0.00945 2.17185 A18 2.13659 -0.00035 0.00538 0.00000 0.00538 2.14197 A19 1.94612 -0.00069 -0.00464 0.00000 -0.00465 1.94148 A20 1.97584 0.00025 0.00222 0.00000 0.00222 1.97806 A21 1.81873 0.00015 0.00036 0.00000 0.00035 1.81908 A22 1.98602 -0.00018 -0.00166 0.00000 -0.00166 1.98436 A23 1.79705 0.00030 0.00247 0.00000 0.00249 1.79954 A24 1.92369 0.00023 0.00162 0.00000 0.00161 1.92530 A25 2.15629 0.00010 -0.01315 0.00000 -0.01216 2.14413 A26 2.14508 0.00189 0.01054 0.00000 0.01153 2.15661 A27 1.96619 -0.00052 0.01429 0.00000 0.01528 1.98147 A28 2.15696 -0.00016 -0.01476 0.00000 -0.01397 2.14299 A29 2.15316 0.00076 0.00741 0.00000 0.00820 2.16136 A30 1.96459 0.00009 0.01339 0.00000 0.01418 1.97877 A31 1.68765 0.00003 0.00074 0.00000 0.00074 1.68839 A32 1.86183 0.00007 0.00063 0.00000 0.00063 1.86246 A33 1.94430 -0.00001 -0.00134 0.00000 -0.00135 1.94295 A34 2.04122 0.00007 -0.00375 0.00000 -0.00374 2.03748 D1 0.00292 -0.00008 -0.00365 0.00000 -0.00365 -0.00073 D2 -3.11397 0.00028 0.00303 0.00000 0.00304 -3.11093 D3 3.10812 -0.00032 -0.00550 0.00000 -0.00550 3.10262 D4 -0.00876 0.00005 0.00118 0.00000 0.00118 -0.00758 D5 -0.88197 -0.00045 0.00078 0.00000 0.00077 -0.88121 D6 3.13503 0.00019 0.00527 0.00000 0.00526 3.14030 D7 1.04475 -0.00032 0.00188 0.00000 0.00188 1.04663 D8 2.29348 -0.00023 0.00251 0.00000 0.00250 2.29598 D9 0.02730 0.00041 0.00699 0.00000 0.00699 0.03429 D10 -2.06298 -0.00010 0.00361 0.00000 0.00361 -2.05937 D11 0.90344 0.00060 -0.00032 0.00000 -0.00032 0.90313 D12 -1.10249 0.00042 -0.00208 0.00000 -0.00207 -1.10456 D13 -3.11034 -0.00002 -0.00316 0.00000 -0.00315 -3.11349 D14 -2.26110 0.00026 -0.00653 0.00000 -0.00653 -2.26763 D15 2.01615 0.00008 -0.00829 0.00000 -0.00829 2.00787 D16 0.00831 -0.00036 -0.00937 0.00000 -0.00937 -0.00106 D17 -0.93309 0.00022 0.01208 0.00000 0.01208 -0.92101 D18 2.24888 -0.00073 -0.00448 0.00000 -0.00444 2.24444 D19 1.10503 0.00032 0.01402 0.00000 0.01402 1.11905 D20 -1.99619 -0.00063 -0.00253 0.00000 -0.00249 -1.99868 D21 3.08036 0.00041 0.01322 0.00000 0.01322 3.09358 D22 -0.02086 -0.00054 -0.00333 0.00000 -0.00330 -0.02416 D23 0.93343 -0.00056 0.00611 0.00000 0.00611 0.93955 D24 -1.10740 -0.00021 0.00342 0.00000 0.00342 -1.10398 D25 3.06670 0.00005 0.00665 0.00000 0.00666 3.07335 D26 0.09686 -0.00047 -0.01740 0.00000 -0.01739 0.07947 D27 -3.01017 -0.00022 -0.02146 0.00000 -0.02148 -3.03165 D28 -3.08681 0.00050 0.00011 0.00000 0.00016 -3.08665 D29 0.08934 0.00075 -0.00396 0.00000 -0.00392 0.08542 D30 3.10506 0.00361 -0.00605 0.00000 -0.00606 3.09900 D31 0.16649 -0.00578 -0.15855 0.00000 -0.15853 0.00796 D32 0.00956 0.00256 -0.02509 0.00000 -0.02512 -0.01556 D33 -2.92901 -0.00683 -0.17760 0.00000 -0.17758 -3.10659 D34 0.79273 0.00061 0.01300 0.00000 0.01301 0.80574 D35 3.05358 0.00019 0.01052 0.00000 0.01052 3.06409 D36 -1.14779 0.00056 0.01319 0.00000 0.01319 -1.13460 D37 -2.38241 0.00037 0.01667 0.00000 0.01667 -2.36574 D38 -0.12156 -0.00005 0.01419 0.00000 0.01419 -0.10738 D39 1.96025 0.00033 0.01686 0.00000 0.01686 1.97711 D40 -0.14182 0.00380 0.13303 0.00000 0.13304 -0.00878 D41 -3.13337 -0.00225 -0.00356 0.00000 -0.00355 -3.13692 D42 3.03758 0.00407 0.12864 0.00000 0.12863 -3.11698 D43 0.04603 -0.00199 -0.00796 0.00000 -0.00796 0.03807 D44 -1.00781 0.00046 0.00253 0.00000 0.00253 -1.00528 D45 0.99497 0.00047 0.00153 0.00000 0.00153 0.99650 D46 1.02561 -0.00012 -0.00146 0.00000 -0.00146 1.02415 D47 3.02839 -0.00011 -0.00246 0.00000 -0.00246 3.02594 D48 -3.13299 -0.00004 -0.00118 0.00000 -0.00117 -3.13416 D49 -1.13021 -0.00003 -0.00217 0.00000 -0.00217 -1.13238 D50 0.06312 -0.00004 -0.00603 0.00000 -0.00604 0.05708 D51 -1.87200 -0.00012 -0.00671 0.00000 -0.00671 -1.87871 Item Value Threshold Converged? Maximum Force 0.008533 0.000450 NO RMS Force 0.001547 0.000300 NO Maximum Displacement 0.158179 0.001800 NO RMS Displacement 0.032829 0.001200 NO Predicted change in Energy=-1.810800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757663 1.139412 1.136473 2 6 0 0.464914 1.827933 0.022145 3 6 0 -0.060223 0.999262 -1.120970 4 6 0 -1.222979 0.143996 -0.623915 5 6 0 -0.861465 -0.642561 0.572738 6 6 0 0.520165 -0.333475 1.077814 7 1 0 0.600736 2.890518 -0.117338 8 1 0 1.176512 1.563124 2.042067 9 1 0 0.776745 -0.855765 2.016711 10 6 0 -2.406032 0.108971 -1.236030 11 6 0 -1.646199 -1.558467 1.137259 12 1 0 -3.218517 -0.525749 -0.907237 13 1 0 -2.633133 0.672148 -2.128946 14 1 0 -2.631486 -1.797239 0.761343 15 1 0 -1.374140 -2.124110 2.013275 16 16 0 1.629042 -0.925351 -0.323120 17 8 0 0.969229 0.067584 -1.532570 18 8 0 2.984946 -0.517453 0.015363 19 1 0 -0.273411 1.570487 -2.047230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342195 0.000000 3 C 2.405126 1.506379 0.000000 4 C 2.830683 2.470227 1.526612 0.000000 5 C 2.472812 2.857582 2.491228 1.476937 0.000000 6 C 1.493065 2.406070 2.635847 2.482421 1.503176 7 H 2.159407 1.080273 2.240758 3.335557 3.885471 8 H 1.084005 2.157910 3.442711 3.857323 3.343250 9 H 2.180806 3.358239 3.739878 3.459961 2.194139 10 C 4.086508 3.574936 2.511708 1.332488 2.494420 11 C 3.613461 4.143426 3.762565 2.485806 1.331681 12 H 4.770694 4.468919 3.513710 2.123912 2.785617 13 H 4.730623 3.944734 2.782604 2.128989 3.488031 14 H 4.500109 4.824519 4.239684 2.769698 2.121752 15 H 3.995490 4.792218 4.615769 3.481655 2.129077 16 S 2.674502 3.009148 2.682222 3.060720 2.661796 17 O 2.883985 2.402145 1.448175 2.374294 2.878901 18 O 2.993806 3.442592 3.586744 4.307299 3.888598 19 H 3.374152 2.212174 1.108920 2.227641 3.479601 6 7 8 9 10 6 C 0.000000 7 H 3.439332 0.000000 8 H 2.226581 2.599330 0.000000 9 H 1.104603 4.315064 2.451833 0.000000 10 C 3.756629 4.246072 5.069033 4.652001 0.000000 11 C 2.489432 5.139669 4.304730 2.671681 2.998366 12 H 4.237350 5.184738 5.690172 4.961905 1.082176 13 H 4.608457 4.407453 5.718792 5.581063 1.079834 14 H 3.489365 5.761459 5.237666 3.752114 2.770193 15 H 2.769450 5.795355 4.483564 2.497001 4.075467 16 S 1.882164 3.957349 3.462860 2.491197 4.264393 17 O 2.678920 3.179249 3.880417 3.672468 3.388516 18 O 2.690315 4.161289 3.421515 2.999333 5.569653 19 H 3.744427 2.496217 4.338741 4.848210 2.709640 11 12 13 14 15 11 C 0.000000 12 H 2.778247 0.000000 13 H 4.076491 1.808370 0.000000 14 H 1.081257 2.178406 3.801532 0.000000 15 H 1.077669 3.806031 5.153844 1.804189 0.000000 16 S 3.641531 4.898949 4.896850 4.482003 3.989344 17 O 4.075843 4.275547 3.701105 4.658836 4.782041 18 O 4.877485 6.271699 6.129928 5.808498 5.057136 19 H 4.670746 3.790441 2.526258 4.978974 5.599049 16 17 18 19 16 S 0.000000 17 O 1.698246 0.000000 18 O 1.455825 2.607964 0.000000 19 H 3.580654 2.016866 4.385279 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565667 -0.102305 1.718704 2 6 0 -0.200948 -1.343003 1.359348 3 6 0 0.392591 -1.459664 -0.020246 4 6 0 1.518881 -0.439542 -0.166420 5 6 0 1.080020 0.925944 0.185988 6 6 0 -0.329720 0.969052 0.705903 7 1 0 -0.324249 -2.235001 1.956112 8 1 0 -1.039454 0.163794 2.656672 9 1 0 -0.646733 1.970802 1.046711 10 6 0 2.738085 -0.767141 -0.592738 11 6 0 1.824589 2.019340 0.032761 12 1 0 3.526138 -0.038922 -0.733363 13 1 0 3.022909 -1.770208 -0.873403 14 1 0 2.830856 1.991862 -0.361940 15 1 0 1.495955 3.011036 0.297167 16 16 0 -1.349892 0.431921 -0.781807 17 8 0 -0.611851 -1.082909 -0.993057 18 8 0 -2.723123 0.291821 -0.319169 19 1 0 0.665659 -2.491490 -0.321035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645934 0.9818550 0.8702821 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.5535933942 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000341 -0.000066 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000403 -0.000910 0.000183 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) = -0.337773131963E-01 A.U. after 9 cycles NFock= 8 Conv=0.87D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198060 0.000138043 0.001272630 2 6 -0.000428798 0.001256222 -0.000146946 3 6 0.001111521 0.001849405 -0.002345082 4 6 -0.000867514 0.002273214 -0.003902845 5 6 0.004078539 -0.000074396 0.000994072 6 6 0.002410057 0.000141545 0.001415649 7 1 0.000022874 -0.000093977 -0.000019349 8 1 0.000035787 -0.000089661 -0.000059226 9 1 0.000050010 -0.000105753 0.000131616 10 6 0.000151823 -0.002231542 -0.002231656 11 6 -0.003937107 -0.003553478 0.002674806 12 1 -0.001293457 0.001479992 0.000114674 13 1 -0.000773184 0.001143019 0.000210161 14 1 -0.000539805 -0.000791678 0.000876381 15 1 -0.000038853 -0.000918722 0.000737361 16 16 -0.000215489 0.000004906 -0.000355386 17 8 -0.000387283 -0.000117499 0.000370253 18 8 0.000386671 0.000005147 0.000224769 19 1 0.000036147 -0.000314788 0.000038121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078539 RMS 0.001421791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008099436 RMS 0.001303164 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 12 11 13 ITU= 0 -1 0 -1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00257 0.00489 0.00650 0.00994 Eigenvalues --- 0.01311 0.01563 0.01758 0.02012 0.02909 Eigenvalues --- 0.04363 0.04875 0.05091 0.05433 0.06975 Eigenvalues --- 0.08018 0.08222 0.10246 0.11322 0.12261 Eigenvalues --- 0.13088 0.14015 0.15582 0.15977 0.15993 Eigenvalues --- 0.16002 0.16010 0.18132 0.20328 0.20750 Eigenvalues --- 0.22014 0.24892 0.25670 0.27609 0.28997 Eigenvalues --- 0.30271 0.31737 0.32856 0.33280 0.33567 Eigenvalues --- 0.33686 0.34178 0.34359 0.35566 0.35883 Eigenvalues --- 0.35997 0.37403 0.49984 0.51241 0.73380 Eigenvalues --- 0.91614 RFO step: Lambda=-1.13563037D-03 EMin= 2.29411171D-03 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.05144106 RMS(Int)= 0.00242196 Iteration 2 RMS(Cart)= 0.00230295 RMS(Int)= 0.00051288 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00051287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53638 0.00173 0.00000 0.00490 0.00491 2.54129 R2 2.82148 0.00086 0.00000 0.00446 0.00449 2.82597 R3 2.04847 -0.00007 0.00000 -0.00001 -0.00001 2.04846 R4 2.84664 0.00114 0.00000 0.00488 0.00485 2.85150 R5 2.04142 -0.00009 0.00000 -0.00037 -0.00037 2.04105 R6 2.88488 0.00162 0.00000 0.01573 0.01576 2.90064 R7 2.73665 0.00003 0.00000 -0.00223 -0.00222 2.73443 R8 2.09556 -0.00020 0.00000 0.00193 0.00193 2.09748 R9 2.79101 0.00727 0.00000 0.01309 0.01312 2.80413 R10 2.51804 0.00257 0.00000 -0.03090 -0.03090 2.48714 R11 2.84059 0.00239 0.00000 0.01854 0.01855 2.85914 R12 2.51651 0.00810 0.00000 0.03202 0.03202 2.54853 R13 2.08740 0.00017 0.00000 0.00206 0.00206 2.08946 R14 3.55677 0.00032 0.00000 -0.00520 -0.00524 3.55154 R15 2.04502 0.00014 0.00000 -0.00087 -0.00087 2.04415 R16 2.04059 0.00058 0.00000 -0.00091 -0.00091 2.03969 R17 2.04328 0.00036 0.00000 -0.00042 -0.00042 2.04286 R18 2.03650 0.00107 0.00000 0.00180 0.00180 2.03830 R19 3.20922 0.00080 0.00000 -0.00267 -0.00271 3.20651 R20 2.75111 0.00041 0.00000 0.00095 0.00095 2.75206 A1 2.02499 0.00034 0.00000 0.00182 0.00181 2.02680 A2 2.18627 -0.00013 0.00000 -0.00042 -0.00041 2.18586 A3 2.07131 -0.00023 0.00000 -0.00134 -0.00133 2.06998 A4 2.00850 0.00038 0.00000 0.00000 -0.00007 2.00843 A5 2.19488 -0.00019 0.00000 0.00052 0.00055 2.19543 A6 2.07939 -0.00020 0.00000 -0.00034 -0.00031 2.07908 A7 1.90354 0.00022 0.00000 -0.00799 -0.00800 1.89554 A8 1.89840 -0.00048 0.00000 -0.00019 -0.00019 1.89821 A9 2.00149 0.00024 0.00000 0.00389 0.00393 2.00542 A10 1.84787 0.00006 0.00000 0.00226 0.00226 1.85014 A11 1.99778 -0.00047 0.00000 0.00479 0.00480 2.00258 A12 1.80355 0.00039 0.00000 -0.00260 -0.00263 1.80092 A13 1.95598 -0.00056 0.00000 0.00101 0.00084 1.95682 A14 2.14289 -0.00175 0.00000 -0.01584 -0.01604 2.12685 A15 2.18404 0.00232 0.00000 0.01562 0.01542 2.19946 A16 1.96895 -0.00109 0.00000 -0.00691 -0.00696 1.96199 A17 2.17185 0.00223 0.00000 0.01455 0.01454 2.18639 A18 2.14197 -0.00114 0.00000 -0.00729 -0.00730 2.13466 A19 1.94148 0.00037 0.00000 0.00258 0.00252 1.94400 A20 1.97806 0.00011 0.00000 -0.00082 -0.00083 1.97723 A21 1.81908 -0.00046 0.00000 0.00064 0.00067 1.81975 A22 1.98436 -0.00046 0.00000 0.00255 0.00257 1.98693 A23 1.79954 0.00005 0.00000 -0.00107 -0.00106 1.79848 A24 1.92530 0.00039 0.00000 -0.00430 -0.00432 1.92098 A25 2.14413 0.00143 0.00000 0.02634 0.02441 2.16854 A26 2.15661 -0.00038 0.00000 -0.00789 -0.00983 2.14678 A27 1.98147 -0.00096 0.00000 -0.01366 -0.01560 1.96588 A28 2.14299 0.00138 0.00000 0.02557 0.02329 2.16628 A29 2.16136 -0.00024 0.00000 -0.00659 -0.00888 2.15248 A30 1.97877 -0.00114 0.00000 -0.01759 -0.01990 1.95887 A31 1.68839 0.00063 0.00000 -0.00049 -0.00055 1.68784 A32 1.86246 -0.00019 0.00000 -0.00136 -0.00133 1.86113 A33 1.94295 -0.00037 0.00000 0.00357 0.00359 1.94654 A34 2.03748 0.00053 0.00000 0.00728 0.00731 2.04479 D1 -0.00073 -0.00002 0.00000 0.00367 0.00367 0.00295 D2 -3.11093 0.00043 0.00000 -0.00348 -0.00348 -3.11441 D3 3.10262 -0.00042 0.00000 0.00582 0.00583 3.10845 D4 -0.00758 0.00003 0.00000 -0.00133 -0.00132 -0.00890 D5 -0.88121 -0.00054 0.00000 -0.00389 -0.00388 -0.88509 D6 3.14030 -0.00032 0.00000 -0.00900 -0.00897 3.13132 D7 1.04663 -0.00056 0.00000 -0.00373 -0.00371 1.04292 D8 2.29598 -0.00016 0.00000 -0.00591 -0.00591 2.29007 D9 0.03429 0.00005 0.00000 -0.01101 -0.01100 0.02330 D10 -2.05937 -0.00019 0.00000 -0.00574 -0.00573 -2.06510 D11 0.90313 0.00061 0.00000 0.00514 0.00515 0.90828 D12 -1.10456 0.00068 0.00000 0.00684 0.00684 -1.09772 D13 -3.11349 0.00037 0.00000 0.00791 0.00794 -3.10555 D14 -2.26763 0.00020 0.00000 0.01180 0.01181 -2.25582 D15 2.00787 0.00027 0.00000 0.01351 0.01350 2.02137 D16 -0.00106 -0.00004 0.00000 0.01458 0.01460 0.01354 D17 -0.92101 0.00006 0.00000 -0.02113 -0.02121 -0.94223 D18 2.24444 -0.00029 0.00000 -0.05625 -0.05601 2.18843 D19 1.11905 -0.00036 0.00000 -0.02409 -0.02419 1.09487 D20 -1.99868 -0.00071 0.00000 -0.05921 -0.05898 -2.05766 D21 3.09358 -0.00009 0.00000 -0.02343 -0.02354 3.07004 D22 -0.02416 -0.00043 0.00000 -0.05854 -0.05833 -0.08249 D23 0.93955 -0.00059 0.00000 -0.01017 -0.01014 0.92941 D24 -1.10398 -0.00065 0.00000 -0.00196 -0.00191 -1.10589 D25 3.07335 -0.00033 0.00000 -0.00716 -0.00711 3.06625 D26 0.07947 0.00004 0.00000 0.02552 0.02546 0.10492 D27 -3.03165 -0.00014 0.00000 0.01318 0.01299 -3.01865 D28 -3.08665 0.00033 0.00000 0.06111 0.06147 -3.02519 D29 0.08542 0.00015 0.00000 0.04876 0.04900 0.13442 D30 3.09900 0.00155 0.00000 0.15245 0.15243 -3.03176 D31 0.00796 -0.00090 0.00003 0.02891 0.02901 0.03698 D32 -0.01556 0.00120 0.00000 0.11294 0.11287 0.09731 D33 -3.10659 -0.00124 0.00003 -0.01061 -0.01055 -3.11714 D34 0.80574 -0.00004 0.00000 -0.01560 -0.01555 0.79019 D35 3.06409 0.00004 0.00000 -0.01226 -0.01222 3.05187 D36 -1.13460 0.00031 0.00000 -0.01682 -0.01679 -1.15138 D37 -2.36574 0.00021 0.00000 -0.00306 -0.00307 -2.36881 D38 -0.10738 0.00029 0.00000 0.00028 0.00025 -0.10712 D39 1.97711 0.00056 0.00000 -0.00428 -0.00431 1.97280 D40 -0.00878 -0.00004 -0.00002 0.00834 0.00826 -0.00052 D41 -3.13692 -0.00007 0.00000 -0.12727 -0.12711 3.01915 D42 -3.11698 -0.00025 -0.00002 -0.00525 -0.00543 -3.12241 D43 0.03807 -0.00028 0.00000 -0.14086 -0.14080 -0.10273 D44 -1.00528 0.00040 0.00000 -0.00178 -0.00177 -1.00705 D45 0.99650 0.00019 0.00000 0.00152 0.00153 0.99803 D46 1.02415 0.00065 0.00000 0.00088 0.00084 1.02499 D47 3.02594 0.00045 0.00000 0.00417 0.00414 3.03008 D48 -3.13416 0.00034 0.00000 0.00110 0.00110 -3.13306 D49 -1.13238 0.00013 0.00000 0.00440 0.00440 -1.12798 D50 0.05708 0.00006 0.00000 0.00792 0.00795 0.06503 D51 -1.87871 0.00008 0.00000 0.00867 0.00869 -1.87001 Item Value Threshold Converged? Maximum Force 0.008099 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.306798 0.001800 NO RMS Displacement 0.051396 0.001200 NO Predicted change in Energy=-6.303806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738726 1.153089 1.125791 2 6 0 0.454914 1.826207 -0.003293 3 6 0 -0.052186 0.977667 -1.143360 4 6 0 -1.225746 0.127721 -0.636967 5 6 0 -0.865816 -0.660533 0.567613 6 6 0 0.515847 -0.325084 1.084937 7 1 0 0.580029 2.888403 -0.153801 8 1 0 1.139199 1.592636 2.032142 9 1 0 0.773462 -0.832359 2.033024 10 6 0 -2.400501 0.141683 -1.230239 11 6 0 -1.646507 -1.593569 1.149640 12 1 0 -3.279307 -0.363398 -0.852482 13 1 0 -2.603029 0.718446 -2.119808 14 1 0 -2.630018 -1.868362 0.794919 15 1 0 -1.312789 -2.225348 1.957668 16 16 0 1.642553 -0.925328 -0.294324 17 8 0 0.983718 0.041517 -1.523277 18 8 0 2.991231 -0.500766 0.054547 19 1 0 -0.251412 1.530642 -2.084898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344793 0.000000 3 C 2.409432 1.508948 0.000000 4 C 2.831580 2.472047 1.534954 0.000000 5 C 2.485024 2.873002 2.504620 1.483882 0.000000 6 C 1.495440 2.411641 2.642939 2.490608 1.512991 7 H 2.161911 1.080077 2.242730 3.334012 3.899469 8 H 1.083997 2.160045 3.446940 3.855266 3.352865 9 H 2.183181 3.363931 3.747973 3.470941 2.205490 10 C 4.053217 3.535027 2.494193 1.316137 2.496213 11 C 3.637861 4.176134 3.796177 2.516315 1.348625 12 H 4.728413 4.411338 3.506762 2.122442 2.816007 13 H 4.678692 3.880437 2.743620 2.108242 3.484498 14 H 4.537299 4.878913 4.301398 2.829598 2.150099 15 H 4.039130 4.835829 4.633012 3.503804 2.140254 16 S 2.674593 3.011002 2.685962 3.074646 2.665514 17 O 2.883258 2.403145 1.447001 2.382164 2.878449 18 O 2.992755 3.442536 3.589308 4.319268 3.894300 19 H 3.381042 2.217957 1.109940 2.239200 3.494932 6 7 8 9 10 6 C 0.000000 7 H 3.444575 0.000000 8 H 2.227872 2.601928 0.000000 9 H 1.105695 4.320149 2.452420 0.000000 10 C 3.752732 4.193656 5.027710 4.655285 0.000000 11 C 2.507790 5.171508 4.323293 2.686272 3.040301 12 H 4.261250 5.094786 5.627639 4.997100 1.081715 13 H 4.592030 4.325015 5.657488 5.572406 1.079355 14 H 3.516004 5.816467 5.264620 3.766946 2.862555 15 H 2.777872 5.847351 4.538148 2.509690 4.116880 16 S 1.879393 3.961471 3.464960 2.486062 4.284942 17 O 2.675085 3.184838 3.882158 3.668125 3.398359 18 O 2.687023 4.164585 3.423921 2.990455 5.579802 19 H 3.752367 2.502787 4.345993 4.857099 2.697820 11 12 13 14 15 11 C 0.000000 12 H 2.861442 0.000000 13 H 4.116994 1.798292 0.000000 14 H 1.081033 2.323881 3.897171 0.000000 15 H 1.078620 3.902691 5.191961 1.792908 0.000000 16 S 3.653695 4.985179 4.905033 4.508949 3.936441 17 O 4.090974 4.334432 3.698491 4.699017 4.746536 18 O 4.888973 6.337288 6.124544 5.832402 5.012049 19 H 4.708420 3.778146 2.488169 5.050183 5.619281 16 17 18 19 16 S 0.000000 17 O 1.696814 0.000000 18 O 1.456330 2.610308 0.000000 19 H 3.581207 2.014561 4.383899 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544683 -0.145383 1.716294 2 6 0 -0.178223 -1.378329 1.323839 3 6 0 0.399712 -1.461159 -0.067583 4 6 0 1.528720 -0.428620 -0.191223 5 6 0 1.080200 0.936637 0.178655 6 6 0 -0.331209 0.952371 0.723466 7 1 0 -0.284236 -2.283348 1.903725 8 1 0 -1.003334 0.097594 2.667951 9 1 0 -0.657720 1.943047 1.090226 10 6 0 2.741733 -0.767924 -0.572915 11 6 0 1.811408 2.061164 0.038791 12 1 0 3.588317 -0.094610 -0.580142 13 1 0 3.009796 -1.775372 -0.852553 14 1 0 2.814874 2.085954 -0.362549 15 1 0 1.417672 3.049807 0.214799 16 16 0 -1.364634 0.441677 -0.760900 17 8 0 -0.614836 -1.058686 -1.017593 18 8 0 -2.730795 0.281500 -0.282522 19 1 0 0.667882 -2.484955 -0.402086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575929 0.9823552 0.8630776 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1050660802 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.007802 -0.002514 -0.002879 Ang= -1.00 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) = -0.325787179327E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001589708 -0.000236074 -0.001807035 2 6 -0.001154206 -0.001828835 0.001389499 3 6 0.001767552 -0.001975139 0.000400546 4 6 0.020572283 0.001772454 0.011004862 5 6 -0.005323495 -0.008603196 0.010070300 6 6 -0.002646115 -0.000901271 -0.000890741 7 1 0.000208878 -0.000281204 0.000003270 8 1 0.000101261 -0.000163117 -0.000277650 9 1 -0.000978599 0.000347507 -0.000414891 10 6 -0.021711886 0.003945498 -0.006807175 11 6 0.012498618 0.005139792 -0.012621977 12 1 0.000364874 -0.003054434 -0.001394075 13 1 -0.001316550 0.000461154 -0.002439982 14 1 0.000320923 0.002790119 0.000287707 15 1 -0.001017087 0.003184088 0.003254180 16 16 -0.000088312 0.000132442 -0.000455826 17 8 0.000159246 -0.000006449 -0.000423052 18 8 0.000145011 -0.000026455 0.000032156 19 1 -0.000312687 -0.000696882 0.001089883 ------------------------------------------------------------------- Cartesian Forces: Max 0.021711886 RMS 0.005473216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025040071 RMS 0.003237661 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 12 11 14 13 DE= 1.20D-03 DEPred=-6.30D-04 R=-1.90D+00 Trust test=-1.90D+00 RLast= 3.15D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75792. Iteration 1 RMS(Cart)= 0.03880279 RMS(Int)= 0.00135456 Iteration 2 RMS(Cart)= 0.00132768 RMS(Int)= 0.00009357 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00009356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54129 -0.00230 -0.00372 0.00000 -0.00372 2.53757 R2 2.82597 -0.00182 -0.00340 0.00000 -0.00341 2.82256 R3 2.04846 -0.00026 0.00001 0.00000 0.00001 2.04847 R4 2.85150 -0.00129 -0.00368 0.00000 -0.00367 2.84782 R5 2.04105 -0.00025 0.00028 0.00000 0.00028 2.04133 R6 2.90064 -0.00163 -0.01195 0.00000 -0.01195 2.88869 R7 2.73443 0.00001 0.00168 0.00000 0.00168 2.73611 R8 2.09748 -0.00122 -0.00146 0.00000 -0.00146 2.09602 R9 2.80413 -0.00019 -0.00995 0.00000 -0.00995 2.79418 R10 2.48714 0.02504 0.02342 0.00000 0.02342 2.51056 R11 2.85914 -0.00543 -0.01406 0.00000 -0.01406 2.84508 R12 2.54853 -0.01844 -0.02427 0.00000 -0.02427 2.52426 R13 2.08946 -0.00074 -0.00156 0.00000 -0.00156 2.08790 R14 3.55154 0.00032 0.00397 0.00000 0.00398 3.55551 R15 2.04415 0.00064 0.00066 0.00000 0.00066 2.04481 R16 2.03969 0.00250 0.00069 0.00000 0.00069 2.04037 R17 2.04286 -0.00110 0.00032 0.00000 0.00032 2.04318 R18 2.03830 0.00026 -0.00136 0.00000 -0.00136 2.03693 R19 3.20651 -0.00036 0.00205 0.00000 0.00206 3.20857 R20 2.75206 0.00013 -0.00072 0.00000 -0.00072 2.75134 A1 2.02680 0.00017 -0.00138 0.00000 -0.00137 2.02543 A2 2.18586 -0.00005 0.00031 0.00000 0.00031 2.18617 A3 2.06998 -0.00012 0.00101 0.00000 0.00101 2.07099 A4 2.00843 0.00038 0.00005 0.00000 0.00006 2.00850 A5 2.19543 -0.00024 -0.00042 0.00000 -0.00042 2.19501 A6 2.07908 -0.00014 0.00024 0.00000 0.00023 2.07931 A7 1.89554 -0.00098 0.00606 0.00000 0.00607 1.90160 A8 1.89821 0.00042 0.00015 0.00000 0.00015 1.89836 A9 2.00542 0.00041 -0.00298 0.00000 -0.00298 2.00243 A10 1.85014 0.00084 -0.00172 0.00000 -0.00172 1.84842 A11 2.00258 -0.00024 -0.00364 0.00000 -0.00364 1.99894 A12 1.80092 -0.00029 0.00200 0.00000 0.00200 1.80292 A13 1.95682 -0.00149 -0.00063 0.00000 -0.00060 1.95622 A14 2.12685 0.00198 0.01216 0.00000 0.01219 2.13905 A15 2.19946 -0.00049 -0.01168 0.00000 -0.01165 2.18781 A16 1.96199 0.00171 0.00527 0.00000 0.00528 1.96727 A17 2.18639 -0.00143 -0.01102 0.00000 -0.01101 2.17537 A18 2.13466 -0.00027 0.00553 0.00000 0.00554 2.14020 A19 1.94400 -0.00083 -0.00191 0.00000 -0.00190 1.94210 A20 1.97723 0.00026 0.00063 0.00000 0.00063 1.97786 A21 1.81975 0.00040 -0.00051 0.00000 -0.00051 1.81924 A22 1.98693 -0.00008 -0.00195 0.00000 -0.00196 1.98498 A23 1.79848 0.00021 0.00080 0.00000 0.00080 1.79928 A24 1.92098 0.00011 0.00327 0.00000 0.00328 1.92426 A25 2.16854 -0.00083 -0.01850 0.00000 -0.01815 2.15039 A26 2.14678 0.00162 0.00745 0.00000 0.00780 2.15458 A27 1.96588 -0.00061 0.01182 0.00000 0.01217 1.97805 A28 2.16628 -0.00182 -0.01765 0.00000 -0.01723 2.14905 A29 2.15248 0.00072 0.00673 0.00000 0.00715 2.15963 A30 1.95887 0.00159 0.01508 0.00000 0.01550 1.97437 A31 1.68784 -0.00025 0.00042 0.00000 0.00043 1.68827 A32 1.86113 0.00005 0.00101 0.00000 0.00100 1.86214 A33 1.94654 0.00017 -0.00272 0.00000 -0.00273 1.94382 A34 2.04479 -0.00044 -0.00554 0.00000 -0.00555 2.03924 D1 0.00295 0.00000 -0.00278 0.00000 -0.00279 0.00016 D2 -3.11441 0.00016 0.00264 0.00000 0.00263 -3.11178 D3 3.10845 -0.00010 -0.00442 0.00000 -0.00442 3.10403 D4 -0.00890 0.00006 0.00100 0.00000 0.00100 -0.00791 D5 -0.88509 -0.00022 0.00294 0.00000 0.00294 -0.88215 D6 3.13132 0.00040 0.00680 0.00000 0.00680 3.13812 D7 1.04292 -0.00012 0.00281 0.00000 0.00281 1.04573 D8 2.29007 -0.00013 0.00448 0.00000 0.00448 2.29455 D9 0.02330 0.00049 0.00834 0.00000 0.00833 0.03163 D10 -2.06510 -0.00003 0.00434 0.00000 0.00434 -2.06076 D11 0.90828 0.00060 -0.00391 0.00000 -0.00391 0.90437 D12 -1.09772 -0.00009 -0.00519 0.00000 -0.00519 -1.10291 D13 -3.10555 -0.00026 -0.00602 0.00000 -0.00602 -3.11157 D14 -2.25582 0.00045 -0.00895 0.00000 -0.00895 -2.26477 D15 2.02137 -0.00024 -0.01023 0.00000 -0.01023 2.01114 D16 0.01354 -0.00040 -0.01107 0.00000 -0.01107 0.00247 D17 -0.94223 -0.00042 0.01608 0.00000 0.01609 -0.92613 D18 2.18843 -0.00010 0.04245 0.00000 0.04241 2.23084 D19 1.09487 0.00003 0.01833 0.00000 0.01835 1.11322 D20 -2.05766 0.00034 0.04470 0.00000 0.04466 -2.01300 D21 3.07004 0.00007 0.01784 0.00000 0.01786 3.08790 D22 -0.08249 0.00039 0.04421 0.00000 0.04417 -0.03832 D23 0.92941 -0.00037 0.00768 0.00000 0.00768 0.93709 D24 -1.10589 0.00012 0.00145 0.00000 0.00144 -1.10445 D25 3.06625 0.00016 0.00539 0.00000 0.00538 3.07162 D26 0.10492 0.00047 -0.01929 0.00000 -0.01928 0.08564 D27 -3.01865 0.00006 -0.00985 0.00000 -0.00981 -3.02847 D28 -3.02519 0.00012 -0.04659 0.00000 -0.04665 -3.07184 D29 0.13442 -0.00029 -0.03714 0.00000 -0.03719 0.09724 D30 -3.03176 -0.00300 -0.11553 0.00000 -0.11554 3.13589 D31 0.03698 0.00040 -0.02199 0.00000 -0.02199 0.01499 D32 0.09731 -0.00264 -0.08554 0.00000 -0.08554 0.01177 D33 -3.11714 0.00076 0.00799 0.00000 0.00800 -3.10914 D34 0.79019 -0.00002 0.01178 0.00000 0.01177 0.80196 D35 3.05187 -0.00047 0.00926 0.00000 0.00926 3.06113 D36 -1.15138 -0.00025 0.01272 0.00000 0.01272 -1.13867 D37 -2.36881 0.00036 0.00233 0.00000 0.00233 -2.36648 D38 -0.10712 -0.00009 -0.00019 0.00000 -0.00019 -0.10731 D39 1.97280 0.00013 0.00327 0.00000 0.00327 1.97608 D40 -0.00052 -0.00139 -0.00626 0.00000 -0.00627 -0.00679 D41 3.01915 0.00411 0.09634 0.00000 0.09633 3.11548 D42 -3.12241 -0.00185 0.00412 0.00000 0.00413 -3.11828 D43 -0.10273 0.00365 0.10672 0.00000 0.10672 0.00399 D44 -1.00705 0.00031 0.00134 0.00000 0.00134 -1.00571 D45 0.99803 0.00042 -0.00116 0.00000 -0.00116 0.99687 D46 1.02499 -0.00037 -0.00064 0.00000 -0.00063 1.02436 D47 3.03008 -0.00026 -0.00314 0.00000 -0.00313 3.02695 D48 -3.13306 -0.00029 -0.00083 0.00000 -0.00083 -3.13389 D49 -1.12798 -0.00018 -0.00334 0.00000 -0.00334 -1.13131 D50 0.06503 -0.00011 -0.00603 0.00000 -0.00603 0.05900 D51 -1.87001 -0.00009 -0.00659 0.00000 -0.00659 -1.87660 Item Value Threshold Converged? Maximum Force 0.025040 0.000450 NO RMS Force 0.003238 0.000300 NO Maximum Displacement 0.233859 0.001800 NO RMS Displacement 0.038924 0.001200 NO Predicted change in Energy=-1.300806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753163 1.142791 1.133941 2 6 0 0.462660 1.827607 0.015992 3 6 0 -0.058056 0.994145 -1.126486 4 6 0 -1.223466 0.140163 -0.627246 5 6 0 -0.862464 -0.646817 0.571354 6 6 0 0.519181 -0.331401 1.079543 7 1 0 0.595924 2.890119 -0.126124 8 1 0 1.167518 1.570337 2.039798 9 1 0 0.775943 -0.850087 2.020696 10 6 0 -2.404659 0.117095 -1.234900 11 6 0 -1.646318 -1.566894 1.139991 12 1 0 -3.234928 -0.487151 -0.893720 13 1 0 -2.626165 0.683610 -2.126969 14 1 0 -2.631308 -1.814739 0.769360 15 1 0 -1.358994 -2.148995 2.000498 16 16 0 1.632491 -0.925358 -0.316089 17 8 0 0.973001 0.061304 -1.530357 18 8 0 2.986649 -0.513462 0.025054 19 1 0 -0.267806 1.560998 -2.056504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342824 0.000000 3 C 2.406180 1.507004 0.000000 4 C 2.830920 2.470677 1.528629 0.000000 5 C 2.475773 2.861321 2.494492 1.478615 0.000000 6 C 1.493637 2.407416 2.637581 2.484415 1.505552 7 H 2.160010 1.080226 2.241235 3.335201 3.888868 8 H 1.084003 2.158426 3.443745 3.856855 3.345583 9 H 2.181380 3.359618 3.741858 3.462634 2.196882 10 C 4.078640 3.565404 2.507492 1.328530 2.494891 11 C 3.619384 4.151362 3.770731 2.493186 1.335783 12 H 4.761617 4.456214 3.512967 2.123797 2.792941 13 H 4.718500 3.929612 2.773551 2.124163 3.487352 14 H 4.509385 4.838067 4.255078 2.784631 2.128863 15 H 4.005993 4.803130 4.620584 3.487642 2.132025 16 S 2.674518 3.009584 2.683129 3.064089 2.662694 17 O 2.883822 2.402389 1.447889 2.376193 2.878812 18 O 2.993538 3.442558 3.587360 4.310196 3.889975 19 H 3.375828 2.213572 1.109167 2.230434 3.483347 6 7 8 9 10 6 C 0.000000 7 H 3.440598 0.000000 8 H 2.226890 2.599954 0.000000 9 H 1.104868 4.316293 2.451968 0.000000 10 C 3.755879 4.233503 5.059250 4.653018 0.000000 11 C 2.493889 5.147394 4.309240 2.675220 3.008489 12 H 4.243979 5.164358 5.676294 4.971181 1.082065 13 H 4.604906 4.387929 5.704407 5.579399 1.079718 14 H 3.496010 5.775172 5.244410 3.755763 2.792922 15 H 2.771163 5.808347 4.496469 2.499106 4.086120 16 S 1.881497 3.958336 3.463365 2.489961 4.269601 17 O 2.678012 3.180606 3.880854 3.671437 3.391017 18 O 2.689516 4.162065 3.422084 2.997187 5.572368 19 H 3.746373 2.497791 4.340499 4.850392 2.706664 11 12 13 14 15 11 C 0.000000 12 H 2.797411 0.000000 13 H 4.086306 1.806150 0.000000 14 H 1.081203 2.211941 3.824983 0.000000 15 H 1.077900 3.828492 5.163850 1.801724 0.000000 16 S 3.644492 4.921123 4.899409 4.488783 3.976536 17 O 4.079537 4.291011 3.700974 4.668970 4.773946 18 O 4.880286 6.289107 6.129263 5.814530 5.045985 19 H 4.679913 3.788244 2.517267 4.996724 5.604819 16 17 18 19 16 S 0.000000 17 O 1.697903 0.000000 18 O 1.455947 2.608532 0.000000 19 H 3.580801 2.016312 4.384945 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560717 -0.112875 1.718209 2 6 0 -0.195593 -1.351756 1.350741 3 6 0 0.394242 -1.460188 -0.031792 4 6 0 1.521224 -0.437037 -0.172439 5 6 0 1.080092 0.928412 0.184285 6 6 0 -0.330123 0.964993 0.710251 7 1 0 -0.314769 -2.246989 1.943399 8 1 0 -1.030886 0.147597 2.659568 9 1 0 -0.649430 1.964119 1.057417 10 6 0 2.739108 -0.767442 -0.587870 11 6 0 1.821546 2.029347 0.034270 12 1 0 3.542954 -0.051221 -0.696139 13 1 0 3.020267 -1.771498 -0.868249 14 1 0 2.827342 2.014947 -0.362171 15 1 0 1.476679 3.021141 0.277742 16 16 0 -1.353480 0.434444 -0.776789 17 8 0 -0.612606 -1.077021 -0.999172 18 8 0 -2.725051 0.289549 -0.310333 19 1 0 0.666124 -2.490154 -0.340825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6629496 0.9819323 0.8684693 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4405232798 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001927 -0.000590 -0.000684 Ang= -0.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005875 0.001922 0.002195 Ang= 0.75 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) = -0.339145628228E-01 A.U. after 9 cycles NFock= 8 Conv=0.70D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247199 0.000057958 0.000524550 2 6 -0.000603944 0.000504543 0.000219617 3 6 0.001253323 0.000899555 -0.001664067 4 6 0.004122814 0.002307331 -0.000369007 5 6 0.001608850 -0.002265575 0.003247544 6 6 0.001143084 -0.000105193 0.000854233 7 1 0.000067550 -0.000139729 -0.000014349 8 1 0.000050595 -0.000107082 -0.000112991 9 1 -0.000197964 0.000009941 -0.000000943 10 6 -0.005080792 -0.000970408 -0.003205088 11 6 0.000233494 -0.001374552 -0.001038122 12 1 -0.000765718 0.000459535 -0.000295159 13 1 -0.000863350 0.000966479 -0.000411894 14 1 -0.000260594 0.000096709 0.000730195 15 1 -0.000301496 0.000128147 0.001264798 16 16 -0.000189973 0.000036953 -0.000382491 17 8 -0.000251629 -0.000090141 0.000178713 18 8 0.000328993 -0.000001209 0.000179605 19 1 -0.000046044 -0.000413263 0.000294855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005080792 RMS 0.001289692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007747177 RMS 0.001033805 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 12 11 14 13 15 ITU= 0 -1 0 -1 0 -1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00250 0.00571 0.00798 0.01301 Eigenvalues --- 0.01548 0.01745 0.01773 0.02015 0.04254 Eigenvalues --- 0.04558 0.04888 0.05103 0.05400 0.06968 Eigenvalues --- 0.08028 0.08223 0.10137 0.11420 0.12244 Eigenvalues --- 0.13011 0.14012 0.15549 0.15978 0.15995 Eigenvalues --- 0.16002 0.16010 0.18134 0.20417 0.20739 Eigenvalues --- 0.22014 0.24909 0.26325 0.27656 0.29033 Eigenvalues --- 0.30573 0.31694 0.32909 0.33286 0.33587 Eigenvalues --- 0.33820 0.34177 0.34318 0.35569 0.35968 Eigenvalues --- 0.36027 0.37410 0.51149 0.70096 0.76599 Eigenvalues --- 0.91590 RFO step: Lambda=-5.33135605D-04 EMin= 2.33194520D-03 Quartic linear search produced a step of -0.00011. Iteration 1 RMS(Cart)= 0.03314670 RMS(Int)= 0.00057403 Iteration 2 RMS(Cart)= 0.00092115 RMS(Int)= 0.00011606 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00011606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53757 0.00075 0.00000 0.00430 0.00429 2.54186 R2 2.82256 0.00021 0.00000 0.00255 0.00258 2.82515 R3 2.04847 -0.00012 0.00000 -0.00031 -0.00031 2.04815 R4 2.84782 0.00055 0.00000 0.00342 0.00339 2.85121 R5 2.04133 -0.00013 0.00000 -0.00058 -0.00058 2.04075 R6 2.88869 0.00080 0.00000 0.00597 0.00603 2.89472 R7 2.73611 0.00003 0.00000 -0.00115 -0.00116 2.73495 R8 2.09602 -0.00045 0.00000 -0.00046 -0.00046 2.09556 R9 2.79418 0.00541 0.00000 0.01861 0.01871 2.81289 R10 2.51056 0.00775 0.00000 0.01231 0.01231 2.52287 R11 2.84508 0.00046 0.00000 0.00629 0.00631 2.85139 R12 2.52426 0.00139 0.00000 -0.00242 -0.00242 2.52184 R13 2.08790 -0.00005 0.00000 0.00033 0.00033 2.08823 R14 3.55551 0.00032 0.00000 -0.00227 -0.00232 3.55320 R15 2.04481 0.00024 0.00000 -0.00049 -0.00049 2.04431 R16 2.04037 0.00102 0.00000 0.00276 0.00276 2.04313 R17 2.04318 -0.00004 0.00000 -0.00097 -0.00097 2.04221 R18 2.03693 0.00086 0.00000 0.00327 0.00327 2.04020 R19 3.20857 0.00052 0.00000 -0.00404 -0.00413 3.20444 R20 2.75134 0.00035 0.00000 0.00082 0.00082 2.75216 A1 2.02543 0.00030 0.00000 0.00214 0.00211 2.02754 A2 2.18617 -0.00011 0.00000 -0.00065 -0.00064 2.18553 A3 2.07099 -0.00020 0.00000 -0.00164 -0.00163 2.06936 A4 2.00850 0.00037 0.00000 0.00019 0.00011 2.00860 A5 2.19501 -0.00019 0.00000 -0.00005 -0.00001 2.19500 A6 2.07931 -0.00019 0.00000 -0.00019 -0.00014 2.07917 A7 1.90160 -0.00007 0.00000 -0.01191 -0.01194 1.88966 A8 1.89836 -0.00026 0.00000 0.00153 0.00154 1.89990 A9 2.00243 0.00028 0.00000 0.00794 0.00798 2.01041 A10 1.84842 0.00025 0.00000 0.00749 0.00757 1.85600 A11 1.99894 -0.00041 0.00000 0.00048 0.00048 1.99942 A12 1.80292 0.00022 0.00000 -0.00460 -0.00467 1.79825 A13 1.95622 -0.00078 0.00000 -0.00241 -0.00267 1.95354 A14 2.13905 -0.00086 0.00000 -0.00507 -0.00566 2.13339 A15 2.18781 0.00165 0.00000 0.00830 0.00768 2.19548 A16 1.96727 -0.00040 0.00000 -0.00268 -0.00272 1.96455 A17 2.17537 0.00132 0.00000 0.00650 0.00622 2.18159 A18 2.14020 -0.00092 0.00000 -0.00291 -0.00320 2.13701 A19 1.94210 0.00008 0.00000 -0.00335 -0.00339 1.93871 A20 1.97786 0.00014 0.00000 0.00459 0.00460 1.98246 A21 1.81924 -0.00025 0.00000 0.00189 0.00194 1.82118 A22 1.98498 -0.00036 0.00000 -0.00015 -0.00014 1.98484 A23 1.79928 0.00008 0.00000 0.00089 0.00091 1.80019 A24 1.92426 0.00032 0.00000 -0.00419 -0.00423 1.92002 A25 2.15039 0.00080 0.00000 0.00887 0.00883 2.15922 A26 2.15458 0.00006 0.00000 -0.00284 -0.00287 2.15171 A27 1.97805 -0.00085 0.00000 -0.00578 -0.00581 1.97224 A28 2.14905 0.00056 0.00000 0.00733 0.00718 2.15623 A29 2.15963 -0.00009 0.00000 -0.00328 -0.00344 2.15619 A30 1.97437 -0.00045 0.00000 -0.00354 -0.00369 1.97067 A31 1.68827 0.00041 0.00000 0.00019 0.00012 1.68839 A32 1.86214 -0.00013 0.00000 -0.00104 -0.00101 1.86113 A33 1.94382 -0.00023 0.00000 0.00311 0.00315 1.94696 A34 2.03924 0.00029 0.00000 0.00624 0.00626 2.04551 D1 0.00016 -0.00001 0.00000 0.00281 0.00283 0.00299 D2 -3.11178 0.00036 0.00000 0.00462 0.00465 -3.10713 D3 3.10403 -0.00033 0.00000 -0.00213 -0.00212 3.10191 D4 -0.00791 0.00004 0.00000 -0.00032 -0.00030 -0.00821 D5 -0.88215 -0.00045 0.00000 -0.00576 -0.00577 -0.88792 D6 3.13812 -0.00014 0.00000 -0.00655 -0.00655 3.13157 D7 1.04573 -0.00045 0.00000 -0.00516 -0.00515 1.04058 D8 2.29455 -0.00015 0.00000 -0.00118 -0.00118 2.29336 D9 0.03163 0.00016 0.00000 -0.00197 -0.00196 0.02967 D10 -2.06076 -0.00015 0.00000 -0.00058 -0.00056 -2.06132 D11 0.90437 0.00061 0.00000 0.01053 0.01059 0.91496 D12 -1.10291 0.00049 0.00000 0.00720 0.00719 -1.09572 D13 -3.11157 0.00021 0.00000 0.00724 0.00726 -3.10431 D14 -2.26477 0.00026 0.00000 0.00885 0.00890 -2.25586 D15 2.01114 0.00014 0.00000 0.00552 0.00550 2.01664 D16 0.00247 -0.00013 0.00000 0.00556 0.00557 0.00804 D17 -0.92613 -0.00007 0.00000 -0.02420 -0.02422 -0.95035 D18 2.23084 -0.00024 0.00000 -0.07971 -0.07949 2.15135 D19 1.11322 -0.00027 0.00000 -0.02432 -0.02436 1.08886 D20 -2.01300 -0.00045 0.00000 -0.07983 -0.07963 -2.09263 D21 3.08790 -0.00005 0.00000 -0.02502 -0.02507 3.06283 D22 -0.03832 -0.00023 0.00000 -0.08052 -0.08034 -0.11866 D23 0.93709 -0.00053 0.00000 -0.00933 -0.00930 0.92779 D24 -1.10445 -0.00045 0.00000 -0.00015 -0.00012 -1.10457 D25 3.07162 -0.00021 0.00000 -0.00185 -0.00181 3.06981 D26 0.08564 0.00014 0.00000 0.02467 0.02466 0.11030 D27 -3.02847 -0.00010 0.00000 -0.01215 -0.01232 -3.04078 D28 -3.07184 0.00030 0.00000 0.08188 0.08215 -2.98969 D29 0.09724 0.00006 0.00000 0.04506 0.04517 0.14241 D30 3.13589 0.00045 0.00000 0.02380 0.02387 -3.12343 D31 0.01499 -0.00058 0.00000 0.00793 0.00800 0.02299 D32 0.01177 0.00027 0.00000 -0.03915 -0.03923 -0.02746 D33 -3.10914 -0.00075 0.00000 -0.05502 -0.05510 3.11895 D34 0.80196 -0.00003 0.00000 -0.01196 -0.01193 0.79004 D35 3.06113 -0.00008 0.00000 -0.00867 -0.00866 3.05247 D36 -1.13867 0.00018 0.00000 -0.01324 -0.01326 -1.15192 D37 -2.36648 0.00025 0.00000 0.02418 0.02413 -2.34234 D38 -0.10731 0.00020 0.00000 0.02747 0.02741 -0.07991 D39 1.97608 0.00045 0.00000 0.02290 0.02281 1.99888 D40 -0.00679 -0.00038 0.00000 0.02214 0.02220 0.01541 D41 3.11548 0.00096 0.00000 0.05698 0.05705 -3.11065 D42 -3.11828 -0.00066 0.00000 -0.01822 -0.01829 -3.13657 D43 0.00399 0.00068 0.00000 0.01663 0.01656 0.02055 D44 -1.00571 0.00037 0.00000 0.00062 0.00060 -1.00511 D45 0.99687 0.00025 0.00000 0.00377 0.00377 1.00064 D46 1.02436 0.00040 0.00000 -0.00199 -0.00202 1.02235 D47 3.02695 0.00027 0.00000 0.00116 0.00115 3.02809 D48 -3.13389 0.00018 0.00000 -0.00376 -0.00377 -3.13766 D49 -1.13131 0.00006 0.00000 -0.00060 -0.00061 -1.13192 D50 0.05900 0.00002 0.00000 0.00595 0.00598 0.06498 D51 -1.87660 0.00004 0.00000 0.00615 0.00617 -1.87043 Item Value Threshold Converged? Maximum Force 0.007747 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.152830 0.001800 NO RMS Displacement 0.033137 0.001200 NO Predicted change in Energy=-2.788219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731010 1.139229 1.128275 2 6 0 0.446010 1.817409 0.002164 3 6 0 -0.045720 0.971877 -1.146639 4 6 0 -1.215873 0.118220 -0.648160 5 6 0 -0.849706 -0.679106 0.554282 6 6 0 0.524738 -0.340582 1.076837 7 1 0 0.566555 2.880879 -0.141785 8 1 0 1.127158 1.575968 2.037686 9 1 0 0.781030 -0.855802 2.020225 10 6 0 -2.419488 0.153636 -1.224705 11 6 0 -1.632108 -1.590611 1.135574 12 1 0 -3.266359 -0.426193 -0.882786 13 1 0 -2.646380 0.764484 -2.087449 14 1 0 -2.616924 -1.850091 0.774052 15 1 0 -1.353397 -2.136344 2.024445 16 16 0 1.661936 -0.921799 -0.303157 17 8 0 0.999979 0.046689 -1.527615 18 8 0 3.005823 -0.488687 0.053812 19 1 0 -0.245918 1.524088 -2.087223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345095 0.000000 3 C 2.409678 1.508797 0.000000 4 C 2.826400 2.464147 1.531819 0.000000 5 C 2.476787 2.866410 2.503053 1.488515 0.000000 6 C 1.495003 2.412062 2.644204 2.493158 1.508893 7 H 2.161815 1.079917 2.242520 3.326521 3.894072 8 H 1.083837 2.160001 3.446809 3.850791 3.345720 9 H 2.185915 3.366135 3.748726 3.472264 2.199888 10 C 4.053831 3.533331 2.512048 1.335046 2.514452 11 C 3.610597 4.149433 3.780406 2.505008 1.334501 12 H 4.740662 4.427028 3.520900 2.134463 2.823003 13 H 4.678470 3.877887 2.773368 2.129685 3.505815 14 H 4.502241 4.840241 4.273599 2.803548 2.131329 15 H 3.984626 4.791623 4.628912 3.499256 2.130404 16 S 2.676464 3.012467 2.685806 3.079358 2.665042 17 O 2.884396 2.404695 1.447275 2.385070 2.877918 18 O 2.996558 3.445779 3.589742 4.322478 3.892536 19 H 3.382593 2.220437 1.108925 2.233423 3.492302 6 7 8 9 10 6 C 0.000000 7 H 3.444502 0.000000 8 H 2.226950 2.601377 0.000000 9 H 1.105042 4.322392 2.456342 0.000000 10 C 3.769590 4.186528 5.024432 4.668174 0.000000 11 C 2.493594 5.143927 4.295880 2.673161 3.038631 12 H 4.268474 5.116350 5.642766 4.999340 1.081805 13 H 4.614094 4.311343 5.649322 5.589763 1.081177 14 H 3.498619 5.775411 5.229991 3.753352 2.837064 15 H 2.765883 5.792347 4.464816 2.489093 4.115523 16 S 1.880271 3.960588 3.464733 2.485650 4.320165 17 O 2.675631 3.184496 3.881526 3.667369 3.434523 18 O 2.687806 4.164405 3.424608 2.991865 5.610809 19 H 3.752623 2.507134 4.347747 4.856915 2.710440 11 12 13 14 15 11 C 0.000000 12 H 2.846124 0.000000 13 H 4.118628 1.803691 0.000000 14 H 1.080689 2.279115 3.876217 0.000000 15 H 1.079628 3.877633 5.195602 1.800535 0.000000 16 S 3.656225 4.986952 4.958712 4.508963 3.998135 17 O 4.086712 4.340630 3.758268 4.688010 4.787603 18 O 4.888236 6.342034 6.172750 5.829876 5.059740 19 H 4.691406 3.791745 2.517780 5.019327 5.615254 16 17 18 19 16 S 0.000000 17 O 1.695715 0.000000 18 O 1.456381 2.609780 0.000000 19 H 3.578429 2.011996 4.382821 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525773 -0.116069 1.716126 2 6 0 -0.156299 -1.353506 1.339934 3 6 0 0.403442 -1.456892 -0.057374 4 6 0 1.526689 -0.425489 -0.202257 5 6 0 1.069632 0.947116 0.148071 6 6 0 -0.333482 0.966116 0.702749 7 1 0 -0.254432 -2.249639 1.934522 8 1 0 -0.978417 0.139098 2.667286 9 1 0 -0.659891 1.962296 1.052322 10 6 0 2.767399 -0.768795 -0.555992 11 6 0 1.799716 2.055573 0.009526 12 1 0 3.582055 -0.063198 -0.649637 13 1 0 3.060037 -1.784528 -0.783133 14 1 0 2.803993 2.063145 -0.389546 15 1 0 1.454337 3.037186 0.297184 16 16 0 -1.379790 0.423713 -0.762330 17 8 0 -0.624180 -1.075254 -1.002334 18 8 0 -2.739958 0.263977 -0.266878 19 1 0 0.674125 -2.481881 -0.382711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6673206 0.9777380 0.8601381 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0445703566 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000690 -0.004192 -0.004260 Ang= 0.69 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) = -0.339877436892E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472134 0.000228995 -0.001918978 2 6 0.000062020 -0.001703157 0.001394099 3 6 0.000208161 -0.000992281 0.000435673 4 6 -0.001459662 0.000847443 0.000899863 5 6 0.001156020 0.003022421 -0.001737617 6 6 -0.000700388 0.000350818 -0.000985483 7 1 -0.000024544 -0.000148323 0.000087454 8 1 -0.000079924 -0.000009390 -0.000134888 9 1 -0.000464193 0.000508127 -0.000009330 10 6 0.002976338 -0.000992493 0.001181440 11 6 -0.000884395 -0.000592880 0.000423813 12 1 0.000379496 0.000172348 0.000150591 13 1 0.000003817 -0.000124881 -0.000164201 14 1 0.000043447 -0.000056795 -0.000139209 15 1 0.000063310 -0.000559208 -0.000058076 16 16 0.000041603 -0.000077211 -0.000036142 17 8 -0.000673985 0.000144650 -0.000143795 18 8 0.000000785 0.000001987 0.000036020 19 1 -0.000175772 -0.000020169 0.000718767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003022421 RMS 0.000873356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003558306 RMS 0.000622371 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 10 9 12 11 14 13 15 16 DE= -7.32D-05 DEPred=-2.79D-04 R= 2.62D-01 Trust test= 2.62D-01 RLast= 2.11D-01 DXMaxT set to 3.00D-01 ITU= 0 0 -1 0 -1 0 -1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00271 0.00636 0.01108 0.01311 Eigenvalues --- 0.01554 0.01746 0.01777 0.02016 0.04373 Eigenvalues --- 0.04524 0.04899 0.05055 0.05370 0.06941 Eigenvalues --- 0.08045 0.08253 0.10095 0.11397 0.12191 Eigenvalues --- 0.12964 0.13999 0.15515 0.15973 0.15995 Eigenvalues --- 0.16006 0.16009 0.18105 0.20320 0.20605 Eigenvalues --- 0.22021 0.24959 0.26638 0.27913 0.29118 Eigenvalues --- 0.30417 0.31889 0.32907 0.33300 0.33581 Eigenvalues --- 0.33755 0.34176 0.34289 0.35565 0.35989 Eigenvalues --- 0.36819 0.38058 0.52744 0.73545 0.77157 Eigenvalues --- 0.91575 RFO step: Lambda=-4.07140121D-05 EMin= 2.35220094D-03 Quartic linear search produced a step of -0.42120. Iteration 1 RMS(Cart)= 0.01535781 RMS(Int)= 0.00014242 Iteration 2 RMS(Cart)= 0.00022095 RMS(Int)= 0.00002109 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54186 -0.00239 -0.00181 -0.00220 -0.00402 2.53784 R2 2.82515 -0.00103 -0.00109 -0.00177 -0.00288 2.82227 R3 2.04815 -0.00015 0.00013 -0.00036 -0.00023 2.04793 R4 2.85121 -0.00086 -0.00143 -0.00140 -0.00282 2.84840 R5 2.04075 -0.00016 0.00025 -0.00038 -0.00013 2.04061 R6 2.89472 -0.00157 -0.00254 -0.00205 -0.00457 2.89014 R7 2.73495 -0.00062 0.00049 -0.00074 -0.00024 2.73471 R8 2.09556 -0.00059 0.00019 -0.00155 -0.00136 2.09420 R9 2.81289 -0.00274 -0.00788 0.00242 -0.00546 2.80742 R10 2.52287 -0.00356 -0.00519 0.00210 -0.00309 2.51978 R11 2.85139 -0.00147 -0.00266 -0.00225 -0.00493 2.84647 R12 2.52184 0.00138 0.00102 0.00167 0.00269 2.52453 R13 2.08823 -0.00035 -0.00014 -0.00066 -0.00080 2.08743 R14 3.55320 -0.00010 0.00098 0.00014 0.00112 3.55431 R15 2.04431 -0.00034 0.00021 -0.00038 -0.00018 2.04414 R16 2.04313 0.00006 -0.00116 0.00125 0.00009 2.04322 R17 2.04221 0.00002 0.00041 -0.00015 0.00026 2.04247 R18 2.04020 0.00025 -0.00138 0.00134 -0.00004 2.04016 R19 3.20444 -0.00037 0.00174 0.00043 0.00218 3.20662 R20 2.75216 0.00001 -0.00035 0.00014 -0.00020 2.75196 A1 2.02754 0.00003 -0.00089 0.00048 -0.00041 2.02713 A2 2.18553 -0.00006 0.00027 -0.00028 -0.00001 2.18553 A3 2.06936 0.00004 0.00069 -0.00023 0.00046 2.06982 A4 2.00860 0.00011 -0.00004 0.00048 0.00047 2.00907 A5 2.19500 -0.00011 0.00000 -0.00042 -0.00043 2.19457 A6 2.07917 0.00001 0.00006 -0.00007 -0.00002 2.07914 A7 1.88966 -0.00035 0.00503 -0.00221 0.00286 1.89252 A8 1.89990 0.00040 -0.00065 0.00212 0.00146 1.90136 A9 2.01041 0.00004 -0.00336 -0.00033 -0.00371 2.00670 A10 1.85600 0.00004 -0.00319 0.00011 -0.00310 1.85290 A11 1.99942 0.00007 -0.00020 -0.00138 -0.00161 1.99781 A12 1.79825 -0.00014 0.00197 0.00225 0.00424 1.80249 A13 1.95354 0.00033 0.00113 -0.00061 0.00053 1.95408 A14 2.13339 0.00048 0.00238 0.00008 0.00241 2.13580 A15 2.19548 -0.00080 -0.00323 0.00111 -0.00218 2.19331 A16 1.96455 0.00006 0.00115 -0.00048 0.00073 1.96529 A17 2.18159 -0.00056 -0.00262 0.00085 -0.00172 2.17987 A18 2.13701 0.00049 0.00135 -0.00038 0.00102 2.13802 A19 1.93871 -0.00018 0.00143 0.00028 0.00171 1.94042 A20 1.98246 -0.00009 -0.00194 -0.00147 -0.00341 1.97905 A21 1.82118 0.00029 -0.00082 0.00077 -0.00005 1.82113 A22 1.98484 0.00001 0.00006 -0.00150 -0.00144 1.98340 A23 1.80019 0.00001 -0.00038 -0.00113 -0.00152 1.79867 A24 1.92002 -0.00001 0.00178 0.00344 0.00523 1.92526 A25 2.15922 -0.00037 -0.00372 0.00112 -0.00259 2.15663 A26 2.15171 0.00023 0.00121 0.00053 0.00175 2.15346 A27 1.97224 0.00015 0.00245 -0.00160 0.00085 1.97309 A28 2.15623 -0.00024 -0.00302 0.00085 -0.00212 2.15411 A29 2.15619 0.00034 0.00145 0.00055 0.00205 2.15824 A30 1.97067 -0.00010 0.00156 -0.00145 0.00015 1.97083 A31 1.68839 -0.00048 -0.00005 -0.00059 -0.00063 1.68776 A32 1.86113 0.00007 0.00042 0.00001 0.00042 1.86155 A33 1.94696 0.00015 -0.00132 0.00067 -0.00066 1.94630 A34 2.04551 -0.00025 -0.00264 0.00008 -0.00255 2.04295 D1 0.00299 -0.00008 -0.00119 0.00057 -0.00061 0.00237 D2 -3.10713 -0.00021 -0.00196 0.00078 -0.00117 -3.10830 D3 3.10191 0.00012 0.00089 -0.00017 0.00073 3.10264 D4 -0.00821 -0.00002 0.00013 0.00005 0.00018 -0.00803 D5 -0.88792 0.00010 0.00243 -0.00006 0.00238 -0.88554 D6 3.13157 0.00032 0.00276 0.00305 0.00580 3.13737 D7 1.04058 0.00019 0.00217 -0.00085 0.00131 1.04190 D8 2.29336 -0.00008 0.00050 0.00063 0.00114 2.29450 D9 0.02967 0.00014 0.00083 0.00374 0.00456 0.03423 D10 -2.06132 0.00000 0.00024 -0.00016 0.00007 -2.06125 D11 0.91496 -0.00010 -0.00446 0.00149 -0.00297 0.91200 D12 -1.09572 -0.00017 -0.00303 0.00142 -0.00161 -1.09732 D13 -3.10431 -0.00028 -0.00306 -0.00265 -0.00570 -3.11001 D14 -2.25586 0.00002 -0.00375 0.00128 -0.00246 -2.25833 D15 2.01664 -0.00005 -0.00232 0.00122 -0.00110 2.01554 D16 0.00804 -0.00016 -0.00235 -0.00285 -0.00519 0.00285 D17 -0.95035 0.00003 0.01020 -0.00485 0.00534 -0.94501 D18 2.15135 0.00028 0.03348 0.01025 0.04368 2.19503 D19 1.08886 0.00034 0.01026 -0.00342 0.00685 1.09571 D20 -2.09263 0.00058 0.03354 0.01168 0.04519 -2.04744 D21 3.06283 0.00023 0.01056 -0.00133 0.00924 3.07207 D22 -0.11866 0.00047 0.03384 0.01377 0.04758 -0.07108 D23 0.92779 -0.00013 0.00392 -0.00420 -0.00028 0.92750 D24 -1.10457 0.00006 0.00005 -0.00273 -0.00271 -1.10728 D25 3.06981 0.00003 0.00076 -0.00229 -0.00154 3.06827 D26 0.11030 0.00007 -0.01039 0.00639 -0.00399 0.10631 D27 -3.04078 0.00023 0.00519 0.00455 0.00978 -3.03100 D28 -2.98969 -0.00022 -0.03460 -0.00933 -0.04398 -3.03367 D29 0.14241 -0.00006 -0.01903 -0.01117 -0.03020 0.11221 D30 -3.12343 -0.00006 -0.01005 -0.00105 -0.01112 -3.13455 D31 0.02299 0.00001 -0.00337 -0.01334 -0.01673 0.00626 D32 -0.02746 0.00026 0.01652 0.01618 0.03273 0.00526 D33 3.11895 0.00032 0.02321 0.00389 0.02712 -3.13712 D34 0.79004 -0.00003 0.00502 -0.00426 0.00075 0.79079 D35 3.05247 -0.00030 0.00365 -0.00735 -0.00372 3.04875 D36 -1.15192 -0.00030 0.00558 -0.00469 0.00089 -1.15103 D37 -2.34234 -0.00018 -0.01017 -0.00249 -0.01263 -2.35497 D38 -0.07991 -0.00046 -0.01154 -0.00558 -0.01710 -0.09700 D39 1.99888 -0.00045 -0.00961 -0.00291 -0.01249 1.98639 D40 0.01541 0.00003 -0.00935 -0.00658 -0.01595 -0.00054 D41 -3.11065 -0.00048 -0.02403 -0.00242 -0.02647 -3.13713 D42 -3.13657 0.00021 0.00770 -0.00859 -0.00087 -3.13744 D43 0.02055 -0.00030 -0.00698 -0.00444 -0.01140 0.00916 D44 -1.00511 0.00002 -0.00025 -0.00087 -0.00113 -1.00623 D45 1.00064 0.00002 -0.00159 -0.00038 -0.00197 0.99867 D46 1.02235 -0.00006 0.00085 -0.00072 0.00013 1.02248 D47 3.02809 -0.00005 -0.00048 -0.00023 -0.00071 3.02739 D48 -3.13766 -0.00004 0.00159 -0.00141 0.00017 -3.13749 D49 -1.13192 -0.00004 0.00026 -0.00092 -0.00067 -1.13258 D50 0.06498 0.00002 -0.00252 0.00333 0.00080 0.06578 D51 -1.87043 0.00012 -0.00260 0.00342 0.00081 -1.86963 Item Value Threshold Converged? Maximum Force 0.003558 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.065279 0.001800 NO RMS Displacement 0.015368 0.001200 NO Predicted change in Energy=-9.980086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740330 1.140881 1.130420 2 6 0 0.453696 1.821218 0.008573 3 6 0 -0.050748 0.981876 -1.137295 4 6 0 -1.219884 0.132488 -0.636576 5 6 0 -0.853929 -0.664792 0.562380 6 6 0 0.522385 -0.335698 1.078472 7 1 0 0.580679 2.883995 -0.134421 8 1 0 1.144579 1.573854 2.037920 9 1 0 0.776085 -0.849922 2.022610 10 6 0 -2.412410 0.136775 -1.233109 11 6 0 -1.635902 -1.582381 1.137915 12 1 0 -3.253928 -0.451044 -0.891912 13 1 0 -2.637559 0.729940 -2.108616 14 1 0 -2.623819 -1.832869 0.778104 15 1 0 -1.350939 -2.147988 2.012236 16 16 0 1.648239 -0.924362 -0.308458 17 8 0 0.985219 0.050417 -1.528941 18 8 0 2.997011 -0.500121 0.040207 19 1 0 -0.256738 1.540999 -2.071677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342966 0.000000 3 C 2.406993 1.507306 0.000000 4 C 2.825167 2.463513 1.529398 0.000000 5 C 2.474831 2.863011 2.499103 1.485623 0.000000 6 C 1.493481 2.408669 2.640853 2.489195 1.506285 7 H 2.159574 1.079847 2.241097 3.326407 3.890698 8 H 1.083716 2.157952 3.444015 3.849825 3.344068 9 H 2.181875 3.360843 3.744882 3.467030 2.196244 10 C 4.066235 3.548758 2.510145 1.333413 2.509015 11 C 3.614235 4.150460 3.776865 2.502532 1.335924 12 H 4.751647 4.440779 3.517646 2.131441 2.814365 13 H 4.697911 3.902465 2.774623 2.129238 3.501548 14 H 4.503866 4.838969 4.267580 2.799104 2.131537 15 H 3.995956 4.798538 4.626672 3.497707 2.132831 16 S 2.675798 3.010922 2.684636 3.074202 2.662062 17 O 2.884663 2.404621 1.447145 2.380237 2.875346 18 O 2.995673 3.443555 3.587710 4.317457 3.889668 19 H 3.377523 2.216005 1.108205 2.229589 3.487178 6 7 8 9 10 6 C 0.000000 7 H 3.441066 0.000000 8 H 2.225771 2.598754 0.000000 9 H 1.104621 4.316609 2.451675 0.000000 10 C 3.765589 4.208672 5.041528 4.662594 0.000000 11 C 2.493182 5.145930 4.301500 2.671491 3.029888 12 H 4.261016 5.138141 5.659593 4.989443 1.081711 13 H 4.612848 4.346776 5.675432 5.587125 1.081226 14 H 3.497190 5.774974 5.233901 3.751576 2.822972 15 H 2.768692 5.801736 4.481113 2.491849 4.108422 16 S 1.880862 3.958985 3.464137 2.489994 4.297658 17 O 2.676173 3.183944 3.881849 3.669859 3.411577 18 O 2.688643 4.161898 3.423994 2.997465 5.593640 19 H 3.748661 2.501573 4.342068 4.852465 2.705912 11 12 13 14 15 11 C 0.000000 12 H 2.831630 0.000000 13 H 4.109758 1.804163 0.000000 14 H 1.080827 2.257306 3.860225 0.000000 15 H 1.079607 3.864590 5.188380 1.800723 0.000000 16 S 3.648365 4.959403 4.934101 4.500719 3.984714 17 O 4.080249 4.315974 3.731259 4.679143 4.778133 18 O 4.882636 6.320244 6.154582 5.823610 5.050647 19 H 4.686051 3.787245 2.515450 5.010719 5.611082 16 17 18 19 16 S 0.000000 17 O 1.696871 0.000000 18 O 1.456274 2.610101 0.000000 19 H 3.579928 2.014659 4.383276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540984 -0.116049 1.716967 2 6 0 -0.172698 -1.352659 1.344519 3 6 0 0.400605 -1.457937 -0.045522 4 6 0 1.525260 -0.430771 -0.183864 5 6 0 1.071540 0.940204 0.164908 6 6 0 -0.333541 0.964581 0.707169 7 1 0 -0.279957 -2.248358 1.938057 8 1 0 -1.001878 0.140325 2.663692 9 1 0 -0.655394 1.961047 1.058815 10 6 0 2.755493 -0.767154 -0.572919 11 6 0 1.804242 2.047808 0.019812 12 1 0 3.566512 -0.058148 -0.671185 13 1 0 3.044929 -1.778657 -0.822192 14 1 0 2.811955 2.048018 -0.370958 15 1 0 1.455464 3.034823 0.283834 16 16 0 -1.368066 0.427697 -0.769028 17 8 0 -0.614893 -1.074800 -1.002705 18 8 0 -2.733442 0.271504 -0.287276 19 1 0 0.674610 -2.483977 -0.362194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6643890 0.9800187 0.8641177 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2318143386 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000417 0.002001 0.001278 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340824759573E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164756 0.000052936 0.000271130 2 6 -0.000056004 0.000322273 -0.000024660 3 6 0.000308125 0.000053549 -0.000377938 4 6 -0.000612363 -0.000710017 -0.000411582 5 6 -0.000584429 0.000592221 0.000225888 6 6 0.000350734 -0.000392106 -0.000061539 7 1 0.000004070 0.000075066 -0.000005973 8 1 0.000026594 0.000028013 0.000072704 9 1 -0.000035851 0.000023440 0.000080515 10 6 0.000480295 0.000009485 0.000567444 11 6 0.000076721 -0.000100669 -0.000383097 12 1 0.000069511 0.000045244 -0.000061010 13 1 -0.000059489 0.000016257 -0.000064801 14 1 0.000059878 -0.000049630 0.000001004 15 1 -0.000077391 0.000009573 0.000151789 16 16 0.000083267 0.000031998 -0.000077876 17 8 -0.000260501 0.000042399 0.000007233 18 8 0.000031631 -0.000024357 0.000034735 19 1 0.000030445 -0.000025676 0.000056034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710017 RMS 0.000244427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635857 RMS 0.000113916 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 9 12 11 14 13 15 16 17 DE= -9.47D-05 DEPred=-9.98D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.5099D-01 Trust test= 9.49D-01 RLast= 1.17D-01 DXMaxT set to 3.51D-01 ITU= 1 0 0 -1 0 -1 0 -1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00238 0.00305 0.00615 0.01082 0.01304 Eigenvalues --- 0.01599 0.01746 0.01861 0.02012 0.04380 Eigenvalues --- 0.04558 0.04916 0.04993 0.05348 0.06925 Eigenvalues --- 0.08025 0.08190 0.10079 0.11389 0.12186 Eigenvalues --- 0.12977 0.13995 0.15411 0.15974 0.15994 Eigenvalues --- 0.16004 0.16009 0.18102 0.20426 0.20704 Eigenvalues --- 0.22011 0.24983 0.26810 0.27899 0.29217 Eigenvalues --- 0.31826 0.32030 0.32937 0.33356 0.33556 Eigenvalues --- 0.33704 0.34168 0.34262 0.35596 0.36016 Eigenvalues --- 0.36917 0.37856 0.53706 0.73633 0.77335 Eigenvalues --- 0.91559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-3.62707075D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94369 0.05631 Iteration 1 RMS(Cart)= 0.00878372 RMS(Int)= 0.00008721 Iteration 2 RMS(Cart)= 0.00010285 RMS(Int)= 0.00002158 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53784 0.00033 0.00023 -0.00058 -0.00037 2.53747 R2 2.82227 0.00026 0.00016 -0.00037 -0.00021 2.82206 R3 2.04793 0.00008 0.00001 0.00010 0.00011 2.04804 R4 2.84840 0.00033 0.00016 0.00059 0.00074 2.84914 R5 2.04061 0.00008 0.00001 0.00010 0.00011 2.04072 R6 2.89014 0.00036 0.00026 0.00029 0.00055 2.89069 R7 2.73471 -0.00016 0.00001 -0.00082 -0.00081 2.73390 R8 2.09420 -0.00007 0.00008 -0.00068 -0.00060 2.09360 R9 2.80742 -0.00022 0.00031 -0.00085 -0.00052 2.80690 R10 2.51978 -0.00064 0.00017 -0.00188 -0.00170 2.51808 R11 2.84647 0.00034 0.00028 0.00004 0.00034 2.84681 R12 2.52453 -0.00004 -0.00015 0.00095 0.00080 2.52533 R13 2.08743 0.00005 0.00004 -0.00009 -0.00005 2.08738 R14 3.55431 0.00008 -0.00006 0.00089 0.00083 3.55515 R15 2.04414 -0.00010 0.00001 -0.00029 -0.00028 2.04386 R16 2.04322 0.00007 -0.00001 0.00041 0.00040 2.04362 R17 2.04247 -0.00004 -0.00001 -0.00008 -0.00010 2.04237 R18 2.04016 0.00010 0.00000 0.00044 0.00045 2.04061 R19 3.20662 0.00008 -0.00012 0.00067 0.00054 3.20716 R20 2.75196 0.00003 0.00001 0.00002 0.00003 2.75199 A1 2.02713 -0.00007 0.00002 -0.00051 -0.00049 2.02663 A2 2.18553 0.00004 0.00000 0.00028 0.00028 2.18581 A3 2.06982 0.00003 -0.00003 0.00031 0.00029 2.07011 A4 2.00907 -0.00006 -0.00003 0.00057 0.00053 2.00960 A5 2.19457 0.00003 0.00002 -0.00038 -0.00036 2.19422 A6 2.07914 0.00003 0.00000 -0.00023 -0.00023 2.07891 A7 1.89252 0.00003 -0.00016 0.00159 0.00143 1.89395 A8 1.90136 0.00005 -0.00008 0.00111 0.00104 1.90240 A9 2.00670 -0.00003 0.00021 -0.00126 -0.00105 2.00565 A10 1.85290 -0.00008 0.00017 -0.00248 -0.00231 1.85059 A11 1.99781 0.00002 0.00009 -0.00041 -0.00032 1.99749 A12 1.80249 0.00001 -0.00024 0.00134 0.00110 1.80358 A13 1.95408 0.00002 -0.00003 0.00021 0.00018 1.95426 A14 2.13580 0.00012 -0.00014 0.00044 0.00026 2.13606 A15 2.19331 -0.00014 0.00012 -0.00066 -0.00058 2.19272 A16 1.96529 0.00007 -0.00004 0.00050 0.00041 1.96569 A17 2.17987 -0.00018 0.00010 -0.00075 -0.00080 2.17907 A18 2.13802 0.00011 -0.00006 0.00014 -0.00005 2.13797 A19 1.94042 0.00000 -0.00010 -0.00065 -0.00073 1.93969 A20 1.97905 -0.00005 0.00019 -0.00128 -0.00109 1.97796 A21 1.82113 0.00002 0.00000 0.00015 0.00015 1.82128 A22 1.98340 0.00002 0.00008 -0.00068 -0.00061 1.98279 A23 1.79867 -0.00005 0.00009 0.00078 0.00088 1.79955 A24 1.92526 0.00006 -0.00029 0.00205 0.00175 1.92701 A25 2.15663 0.00000 0.00015 0.00012 0.00027 2.15690 A26 2.15346 0.00005 -0.00010 0.00065 0.00056 2.15402 A27 1.97309 -0.00005 -0.00005 -0.00078 -0.00082 1.97227 A28 2.15411 0.00000 0.00012 0.00011 0.00022 2.15433 A29 2.15824 0.00006 -0.00012 0.00075 0.00063 2.15887 A30 1.97083 -0.00006 -0.00001 -0.00089 -0.00090 1.96992 A31 1.68776 0.00001 0.00004 0.00032 0.00036 1.68811 A32 1.86155 0.00000 -0.00002 -0.00005 -0.00007 1.86147 A33 1.94630 0.00006 0.00004 0.00035 0.00038 1.94668 A34 2.04295 0.00007 0.00014 -0.00075 -0.00062 2.04233 D1 0.00237 -0.00003 0.00003 -0.00346 -0.00343 -0.00106 D2 -3.10830 -0.00001 0.00007 -0.00158 -0.00152 -3.10981 D3 3.10264 -0.00001 -0.00004 -0.00106 -0.00110 3.10154 D4 -0.00803 0.00001 -0.00001 0.00083 0.00081 -0.00722 D5 -0.88554 0.00003 -0.00013 0.00092 0.00078 -0.88476 D6 3.13737 0.00004 -0.00033 0.00352 0.00319 3.14057 D7 1.04190 -0.00002 -0.00007 0.00163 0.00156 1.04345 D8 2.29450 0.00001 -0.00006 -0.00132 -0.00139 2.29311 D9 0.03423 0.00002 -0.00026 0.00128 0.00102 0.03525 D10 -2.06125 -0.00004 0.00000 -0.00061 -0.00061 -2.06186 D11 0.91200 -0.00001 0.00017 0.00037 0.00053 0.91253 D12 -1.09732 0.00005 0.00009 0.00186 0.00194 -1.09538 D13 -3.11001 0.00002 0.00032 0.00018 0.00049 -3.10951 D14 -2.25833 -0.00003 0.00014 -0.00139 -0.00125 -2.25958 D15 2.01554 0.00003 0.00006 0.00010 0.00016 2.01570 D16 0.00285 0.00000 0.00029 -0.00158 -0.00129 0.00156 D17 -0.94501 0.00003 -0.00030 0.00753 0.00723 -0.93778 D18 2.19503 -0.00005 -0.00246 -0.00624 -0.00871 2.18632 D19 1.09571 0.00006 -0.00039 0.00832 0.00794 1.10365 D20 -2.04744 -0.00002 -0.00254 -0.00545 -0.00800 -2.05544 D21 3.07207 0.00003 -0.00052 0.00820 0.00768 3.07975 D22 -0.07108 -0.00005 -0.00268 -0.00557 -0.00826 -0.07934 D23 0.92750 0.00001 0.00002 0.00053 0.00055 0.92805 D24 -1.10728 -0.00001 0.00015 -0.00057 -0.00041 -1.10770 D25 3.06827 0.00000 0.00009 0.00037 0.00045 3.06873 D26 0.10631 -0.00009 0.00022 -0.01001 -0.00978 0.09652 D27 -3.03100 0.00005 -0.00055 0.01817 0.01761 -3.01339 D28 -3.03367 -0.00001 0.00248 0.00431 0.00678 -3.02689 D29 0.11221 0.00013 0.00170 0.03248 0.03417 0.14638 D30 -3.13455 0.00003 0.00063 0.01991 0.02053 -3.11402 D31 0.00626 0.00005 0.00094 0.02273 0.02367 0.02993 D32 0.00526 -0.00006 -0.00184 0.00419 0.00234 0.00761 D33 -3.13712 -0.00004 -0.00153 0.00701 0.00548 -3.13163 D34 0.79079 0.00010 -0.00004 0.00698 0.00695 0.79773 D35 3.04875 0.00006 0.00021 0.00406 0.00427 3.05302 D36 -1.15103 0.00011 -0.00005 0.00668 0.00663 -1.14441 D37 -2.35497 -0.00003 0.00071 -0.02042 -0.01971 -2.37468 D38 -0.09700 -0.00008 0.00096 -0.02335 -0.02239 -0.11939 D39 1.98639 -0.00003 0.00070 -0.02072 -0.02003 1.96636 D40 -0.00054 -0.00003 0.00090 0.00012 0.00102 0.00049 D41 -3.13713 0.00003 0.00149 0.00676 0.00826 -3.12887 D42 -3.13744 0.00013 0.00005 0.03096 0.03101 -3.10643 D43 0.00916 0.00018 0.00064 0.03761 0.03824 0.04740 D44 -1.00623 -0.00005 0.00006 0.00061 0.00067 -1.00557 D45 0.99867 0.00002 0.00011 0.00109 0.00119 0.99987 D46 1.02248 -0.00006 -0.00001 0.00026 0.00027 1.02275 D47 3.02739 0.00001 0.00004 0.00075 0.00080 3.02818 D48 -3.13749 -0.00004 -0.00001 0.00095 0.00094 -3.13655 D49 -1.13258 0.00003 0.00004 0.00143 0.00147 -1.13112 D50 0.06578 0.00002 -0.00004 -0.00158 -0.00162 0.06416 D51 -1.86963 0.00000 -0.00005 -0.00177 -0.00181 -1.87143 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.045788 0.001800 NO RMS Displacement 0.008785 0.001200 NO Predicted change in Energy=-1.411123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742156 1.143582 1.129837 2 6 0 0.454153 1.822100 0.007472 3 6 0 -0.050457 0.981242 -1.137725 4 6 0 -1.219547 0.130852 -0.637716 5 6 0 -0.857145 -0.658544 0.567179 6 6 0 0.521051 -0.332512 1.080712 7 1 0 0.581727 2.884639 -0.137186 8 1 0 1.147531 1.577701 2.036359 9 1 0 0.773178 -0.844302 2.026564 10 6 0 -2.413808 0.141345 -1.228660 11 6 0 -1.632321 -1.588990 1.132154 12 1 0 -3.260289 -0.432815 -0.877111 13 1 0 -2.636114 0.724315 -2.111971 14 1 0 -2.610037 -1.857099 0.757637 15 1 0 -1.354577 -2.144325 2.015627 16 16 0 1.644701 -0.926445 -0.306354 17 8 0 0.983843 0.048229 -1.528492 18 8 0 2.994920 -0.505927 0.041289 19 1 0 -0.256599 1.540219 -2.071782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342771 0.000000 3 C 2.407577 1.507697 0.000000 4 C 2.828098 2.465331 1.529687 0.000000 5 C 2.474269 2.861183 2.499268 1.485346 0.000000 6 C 1.493370 2.408043 2.640840 2.489455 1.506466 7 H 2.159251 1.079903 2.241351 3.328432 3.888526 8 H 1.083775 2.157981 3.444669 3.853193 3.343352 9 H 2.181001 3.359793 3.744825 3.467025 2.195965 10 C 4.065353 3.546571 2.509805 1.332511 2.507601 11 C 3.620096 4.153772 3.776339 2.502135 1.336347 12 H 4.746834 4.434434 3.517172 2.130647 2.812833 13 H 4.700831 3.904731 2.775029 2.128917 3.500696 14 H 4.514401 4.846495 4.266149 2.798647 2.132004 15 H 3.998905 4.799658 4.627475 3.497841 2.133772 16 S 2.676237 3.011709 2.684028 3.071090 2.663468 17 O 2.885294 2.405489 1.446717 2.378074 2.877603 18 O 2.996792 3.446208 3.588324 4.316047 3.890791 19 H 3.377159 2.215384 1.107887 2.229379 3.487023 6 7 8 9 10 6 C 0.000000 7 H 3.440497 0.000000 8 H 2.225904 2.598561 0.000000 9 H 1.104596 4.315492 2.450782 0.000000 10 C 3.764458 4.205973 5.040496 4.660993 0.000000 11 C 2.493671 5.150397 4.309650 2.672255 3.029559 12 H 4.259304 5.129724 5.653260 4.986933 1.081562 13 H 4.612787 4.349859 5.679161 5.586707 1.081440 14 H 3.497493 5.785512 5.249028 3.752609 2.824475 15 H 2.770327 5.802961 4.484913 2.493495 4.107512 16 S 1.881302 3.960163 3.465000 2.491748 4.296780 17 O 2.677141 3.184753 3.882555 3.671432 3.412125 18 O 2.688959 4.165488 3.425588 2.998658 5.593395 19 H 3.748344 2.500584 4.341637 4.852095 2.705781 11 12 13 14 15 11 C 0.000000 12 H 2.832697 0.000000 13 H 4.108933 1.803725 0.000000 14 H 1.080775 2.263584 3.859926 0.000000 15 H 1.079844 3.863799 5.187340 1.800339 0.000000 16 S 3.639663 4.962697 4.930582 4.483413 3.983779 17 O 4.074780 4.320689 3.728489 4.666115 4.778732 18 O 4.875896 6.322692 6.152932 5.809850 5.049800 19 H 4.685058 3.787117 2.515831 5.008598 5.611447 16 17 18 19 16 S 0.000000 17 O 1.697157 0.000000 18 O 1.456290 2.610695 0.000000 19 H 3.579960 2.014919 4.384537 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543427 -0.128214 1.717472 2 6 0 -0.171717 -1.361386 1.337797 3 6 0 0.401930 -1.457702 -0.053175 4 6 0 1.524901 -0.427784 -0.187894 5 6 0 1.072134 0.939001 0.177010 6 6 0 -0.334744 0.959080 0.715275 7 1 0 -0.278013 -2.260945 1.925746 8 1 0 -1.005831 0.121455 2.665320 9 1 0 -0.656769 1.952764 1.074472 10 6 0 2.757110 -0.761232 -0.570068 11 6 0 1.796842 2.050795 0.020370 12 1 0 3.571352 -0.053620 -0.648001 13 1 0 3.045812 -1.768735 -0.836713 14 1 0 2.795229 2.057459 -0.393458 15 1 0 1.453112 3.034709 0.302906 16 16 0 -1.366163 0.431320 -0.766934 17 8 0 -0.612561 -1.069968 -1.008926 18 8 0 -2.732716 0.272708 -0.289277 19 1 0 0.677758 -2.481485 -0.374423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6630855 0.9807035 0.8646520 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2349329863 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002459 0.000283 -0.000563 Ang= -0.29 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) = -0.340526459727E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101480 0.000066742 0.000393537 2 6 -0.000009735 0.000264894 -0.000387409 3 6 0.000195363 -0.000452356 -0.000445949 4 6 -0.000159973 0.000921491 0.001136602 5 6 0.000343623 -0.001767785 -0.000838330 6 6 -0.000272578 0.000320237 0.000545829 7 1 -0.000035235 0.000053873 -0.000044186 8 1 0.000040541 0.000029175 0.000032499 9 1 0.000075438 -0.000105793 -0.000006453 10 6 -0.000452195 -0.000193821 -0.000351580 11 6 0.000013718 0.000783925 0.000083573 12 1 0.000047423 -0.000253002 -0.000184550 13 1 -0.000104343 0.000223022 0.000145929 14 1 -0.000099628 0.000265291 0.000189388 15 1 0.000168008 -0.000213574 -0.000253774 16 16 -0.000039620 0.000017522 0.000003453 17 8 0.000231699 0.000016585 0.000055123 18 8 -0.000080215 0.000007417 0.000033226 19 1 0.000036228 0.000016157 -0.000106928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767785 RMS 0.000396233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627578 RMS 0.000163807 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 9 12 11 14 13 15 16 17 18 DE= 2.98D-05 DEPred=-1.41D-05 R=-2.11D+00 Trust test=-2.11D+00 RLast= 8.36D-02 DXMaxT set to 1.75D-01 ITU= -1 1 0 0 -1 0 -1 0 -1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00471 0.00812 0.01293 0.01348 Eigenvalues --- 0.01711 0.01825 0.01996 0.02235 0.04373 Eigenvalues --- 0.04525 0.04740 0.04954 0.05325 0.06873 Eigenvalues --- 0.08021 0.08130 0.10026 0.11335 0.12125 Eigenvalues --- 0.12846 0.14010 0.15210 0.15978 0.15991 Eigenvalues --- 0.16004 0.16009 0.18056 0.20453 0.20684 Eigenvalues --- 0.22041 0.24969 0.26800 0.27829 0.29204 Eigenvalues --- 0.31693 0.32039 0.33166 0.33428 0.33603 Eigenvalues --- 0.33720 0.34148 0.34259 0.35637 0.36072 Eigenvalues --- 0.36828 0.37347 0.53328 0.74708 0.77837 Eigenvalues --- 0.91548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-1.16586271D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.24073 0.73737 0.02190 Iteration 1 RMS(Cart)= 0.00764584 RMS(Int)= 0.00008411 Iteration 2 RMS(Cart)= 0.00008910 RMS(Int)= 0.00001418 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53747 0.00046 0.00037 0.00019 0.00056 2.53803 R2 2.82206 0.00030 0.00022 0.00048 0.00071 2.82277 R3 2.04804 0.00005 -0.00008 0.00015 0.00007 2.04811 R4 2.84914 0.00006 -0.00050 0.00075 0.00026 2.84939 R5 2.04072 0.00005 -0.00008 0.00013 0.00005 2.04077 R6 2.89069 0.00031 -0.00031 0.00103 0.00071 2.89140 R7 2.73390 0.00012 0.00062 -0.00059 0.00004 2.73393 R8 2.09360 0.00009 0.00049 -0.00045 0.00003 2.09364 R9 2.80690 0.00004 0.00052 -0.00037 0.00013 2.80703 R10 2.51808 0.00063 0.00136 -0.00036 0.00100 2.51908 R11 2.84681 0.00013 -0.00015 0.00077 0.00060 2.84741 R12 2.52533 -0.00062 -0.00067 -0.00045 -0.00111 2.52422 R13 2.08738 0.00006 0.00005 0.00003 0.00009 2.08747 R14 3.55515 -0.00007 -0.00066 0.00024 -0.00042 3.55473 R15 2.04386 0.00004 0.00022 -0.00026 -0.00005 2.04381 R16 2.04362 0.00002 -0.00031 0.00047 0.00016 2.04378 R17 2.04237 -0.00004 0.00007 -0.00017 -0.00010 2.04226 R18 2.04061 -0.00005 -0.00034 0.00047 0.00013 2.04074 R19 3.20716 0.00002 -0.00046 0.00028 -0.00018 3.20699 R20 2.75199 -0.00006 -0.00002 0.00004 0.00003 2.75201 A1 2.02663 -0.00010 0.00038 -0.00018 0.00021 2.02684 A2 2.18581 0.00004 -0.00021 0.00010 -0.00011 2.18569 A3 2.07011 0.00006 -0.00023 0.00010 -0.00013 2.06998 A4 2.00960 0.00000 -0.00042 0.00012 -0.00029 2.00931 A5 2.19422 0.00005 0.00028 -0.00006 0.00022 2.19444 A6 2.07891 -0.00005 0.00017 -0.00008 0.00010 2.07901 A7 1.89395 -0.00004 -0.00115 -0.00026 -0.00141 1.89254 A8 1.90240 -0.00006 -0.00082 0.00081 -0.00002 1.90239 A9 2.00565 -0.00005 0.00088 -0.00035 0.00053 2.00618 A10 1.85059 0.00010 0.00182 -0.00062 0.00119 1.85179 A11 1.99749 0.00004 0.00028 -0.00005 0.00022 1.99772 A12 1.80358 0.00002 -0.00093 0.00056 -0.00036 1.80322 A13 1.95426 -0.00003 -0.00015 -0.00013 -0.00029 1.95397 A14 2.13606 0.00009 -0.00025 0.00045 0.00024 2.13630 A15 2.19272 -0.00006 0.00049 -0.00039 0.00014 2.19287 A16 1.96569 0.00007 -0.00033 0.00025 -0.00005 1.96565 A17 2.17907 -0.00013 0.00064 -0.00072 0.00001 2.17908 A18 2.13797 0.00007 0.00002 0.00020 0.00031 2.13828 A19 1.93969 0.00005 0.00052 0.00002 0.00053 1.94022 A20 1.97796 0.00003 0.00090 -0.00059 0.00031 1.97827 A21 1.82128 -0.00005 -0.00011 -0.00003 -0.00014 1.82114 A22 1.98279 0.00002 0.00049 -0.00034 0.00016 1.98295 A23 1.79955 -0.00005 -0.00063 -0.00014 -0.00077 1.79877 A24 1.92701 -0.00001 -0.00145 0.00121 -0.00024 1.92678 A25 2.15690 0.00001 -0.00015 0.00050 0.00036 2.15726 A26 2.15402 0.00002 -0.00046 0.00045 -0.00001 2.15400 A27 1.97227 -0.00003 0.00061 -0.00095 -0.00035 1.97192 A28 2.15433 -0.00002 -0.00012 0.00036 0.00024 2.15457 A29 2.15887 -0.00002 -0.00052 0.00043 -0.00009 2.15879 A30 1.96992 0.00004 0.00068 -0.00082 -0.00014 1.96979 A31 1.68811 0.00011 -0.00026 0.00000 -0.00026 1.68786 A32 1.86147 -0.00010 0.00005 -0.00011 -0.00007 1.86141 A33 1.94668 0.00002 -0.00028 0.00057 0.00030 1.94698 A34 2.04233 -0.00002 0.00053 0.00011 0.00064 2.04297 D1 -0.00106 0.00004 0.00262 -0.00089 0.00173 0.00067 D2 -3.10981 0.00002 0.00118 -0.00055 0.00063 -3.10918 D3 3.10154 0.00001 0.00082 -0.00021 0.00062 3.10215 D4 -0.00722 -0.00002 -0.00062 0.00014 -0.00048 -0.00770 D5 -0.88476 0.00003 -0.00064 0.00055 -0.00009 -0.88485 D6 3.14057 -0.00006 -0.00255 0.00151 -0.00103 3.13953 D7 1.04345 -0.00003 -0.00121 0.00039 -0.00083 1.04263 D8 2.29311 0.00006 0.00103 -0.00009 0.00095 2.29406 D9 0.03525 -0.00003 -0.00088 0.00088 0.00000 0.03526 D10 -2.06186 0.00000 0.00046 -0.00025 0.00021 -2.06165 D11 0.91253 0.00002 -0.00034 0.00067 0.00033 0.91286 D12 -1.09538 -0.00005 -0.00144 0.00112 -0.00032 -1.09570 D13 -3.10951 0.00000 -0.00025 0.00007 -0.00018 -3.10969 D14 -2.25958 0.00004 0.00101 0.00035 0.00135 -2.25823 D15 2.01570 -0.00002 -0.00010 0.00080 0.00071 2.01640 D16 0.00156 0.00002 0.00109 -0.00024 0.00085 0.00241 D17 -0.93778 -0.00028 -0.00560 0.00005 -0.00555 -0.94333 D18 2.18632 -0.00001 0.00566 -0.00428 0.00138 2.18770 D19 1.10365 -0.00031 -0.00618 0.00054 -0.00564 1.09801 D20 -2.05544 -0.00005 0.00508 -0.00380 0.00129 -2.05415 D21 3.07975 -0.00020 -0.00603 0.00081 -0.00523 3.07452 D22 -0.07934 0.00006 0.00523 -0.00353 0.00170 -0.07764 D23 0.92805 0.00009 -0.00041 -0.00125 -0.00166 0.92639 D24 -1.10770 0.00011 0.00037 -0.00101 -0.00064 -1.10834 D25 3.06873 0.00001 -0.00031 -0.00094 -0.00125 3.06747 D26 0.09652 0.00032 0.00752 -0.00026 0.00725 0.10378 D27 -3.01339 -0.00001 -0.01359 0.00913 -0.00445 -3.01784 D28 -3.02689 0.00004 -0.00418 0.00423 0.00005 -3.02684 D29 0.14638 -0.00029 -0.02529 0.01362 -0.01165 0.13473 D30 -3.11402 -0.00042 -0.01535 -0.00548 -0.02083 -3.13485 D31 0.02993 -0.00039 -0.01761 -0.00462 -0.02222 0.00770 D32 0.00761 -0.00012 -0.00250 -0.01043 -0.01292 -0.00531 D33 -3.13163 -0.00009 -0.00476 -0.00956 -0.01432 3.13723 D34 0.79773 -0.00021 -0.00529 0.00023 -0.00507 0.79267 D35 3.05302 -0.00011 -0.00316 -0.00087 -0.00403 3.04899 D36 -1.14441 -0.00015 -0.00505 0.00032 -0.00473 -1.14913 D37 -2.37468 0.00010 0.01524 -0.00893 0.00632 -2.36836 D38 -0.11939 0.00021 0.01737 -0.01003 0.00735 -0.11204 D39 1.96636 0.00017 0.01548 -0.00883 0.00666 1.97302 D40 0.00049 -0.00011 -0.00043 -0.01701 -0.01745 -0.01696 D41 -3.12887 -0.00013 -0.00569 -0.01325 -0.01895 3.13537 D42 -3.10643 -0.00047 -0.02352 -0.00674 -0.03025 -3.13669 D43 0.04740 -0.00049 -0.02879 -0.00298 -0.03176 0.01564 D44 -1.00557 -0.00004 -0.00048 -0.00059 -0.00107 -1.00663 D45 0.99987 -0.00001 -0.00086 0.00000 -0.00086 0.99901 D46 1.02275 -0.00003 -0.00020 -0.00063 -0.00085 1.02190 D47 3.02818 0.00001 -0.00059 -0.00005 -0.00064 3.02754 D48 -3.13655 -0.00004 -0.00072 -0.00051 -0.00123 -3.13778 D49 -1.13112 -0.00001 -0.00110 0.00008 -0.00102 -1.13214 D50 0.06416 0.00000 0.00121 0.00097 0.00218 0.06634 D51 -1.87143 0.00005 0.00136 0.00094 0.00229 -1.86914 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.035850 0.001800 NO RMS Displacement 0.007645 0.001200 NO Predicted change in Energy=-3.633263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740798 1.143846 1.129558 2 6 0 0.454270 1.821751 0.006090 3 6 0 -0.049470 0.979775 -1.138849 4 6 0 -1.219775 0.131341 -0.637210 5 6 0 -0.855714 -0.661550 0.564974 6 6 0 0.521310 -0.332884 1.080905 7 1 0 0.581501 2.884275 -0.139179 8 1 0 1.144877 1.578717 2.036339 9 1 0 0.773046 -0.844278 2.027128 10 6 0 -2.414033 0.140383 -1.229381 11 6 0 -1.633222 -1.587323 1.133017 12 1 0 -3.255889 -0.446475 -0.887914 13 1 0 -2.641093 0.735955 -2.103127 14 1 0 -2.620900 -1.838128 0.773092 15 1 0 -1.347052 -2.157199 2.004546 16 16 0 1.647125 -0.925956 -0.304473 17 8 0 0.985096 0.046267 -1.527797 18 8 0 2.996249 -0.502620 0.044056 19 1 0 -0.254756 1.537368 -2.073942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343069 0.000000 3 C 2.407719 1.507834 0.000000 4 C 2.826744 2.464498 1.530064 0.000000 5 C 2.475289 2.862725 2.499398 1.485416 0.000000 6 C 1.493745 2.408770 2.641244 2.489738 1.506784 7 H 2.159667 1.079929 2.241558 3.327353 3.890281 8 H 1.083811 2.158221 3.444854 3.851538 3.344559 9 H 2.181585 3.360644 3.745279 3.467256 2.196393 10 C 4.065033 3.546907 2.510763 1.333042 2.508220 11 C 3.618738 4.153237 3.776193 2.501688 1.335758 12 H 4.751086 4.439524 3.518278 2.131310 2.813891 13 H 4.696149 3.899874 2.775930 2.129464 3.501337 14 H 4.507799 4.841454 4.267124 2.798376 2.131556 15 H 4.002702 4.803190 4.626581 3.497497 2.133248 16 S 2.676183 3.011520 2.684480 3.073713 2.662715 17 O 2.885463 2.405603 1.446736 2.379462 2.875635 18 O 2.996035 3.444678 3.587920 4.317510 3.890274 19 H 3.377632 2.215880 1.107904 2.229883 3.487158 6 7 8 9 10 6 C 0.000000 7 H 3.441270 0.000000 8 H 2.226187 2.598991 0.000000 9 H 1.104642 4.316443 2.451377 0.000000 10 C 3.765321 4.206032 5.039799 4.661747 0.000000 11 C 2.493660 5.149628 4.307858 2.672392 3.029118 12 H 4.261030 5.136152 5.658569 4.988791 1.081537 13 H 4.613162 4.342520 5.672654 5.586814 1.081524 14 H 3.497712 5.778295 5.239437 3.752228 2.822622 15 H 2.769840 5.807868 4.490857 2.493810 4.107994 16 S 1.881081 3.959891 3.464830 2.491394 4.299482 17 O 2.676598 3.185189 3.882911 3.670903 3.413501 18 O 2.688715 4.163609 3.424724 2.998655 5.595199 19 H 3.748757 2.501358 4.342246 4.852566 2.706904 11 12 13 14 15 11 C 0.000000 12 H 2.831738 0.000000 13 H 4.109264 1.803568 0.000000 14 H 1.080720 2.258063 3.859916 0.000000 15 H 1.079914 3.864784 5.188242 1.800270 0.000000 16 S 3.642041 4.960832 4.938211 4.495469 3.976509 17 O 4.074817 4.317198 3.735762 4.674210 4.771962 18 O 4.877952 6.321467 6.158254 5.819573 5.044345 19 H 4.684917 3.788020 2.517482 5.009812 5.610437 16 17 18 19 16 S 0.000000 17 O 1.697064 0.000000 18 O 1.456304 2.610888 0.000000 19 H 3.579964 2.014668 4.383664 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542098 -0.128248 1.717089 2 6 0 -0.171447 -1.361838 1.336685 3 6 0 0.401895 -1.457573 -0.054601 4 6 0 1.525887 -0.427861 -0.186632 5 6 0 1.071262 0.939725 0.173210 6 6 0 -0.334812 0.959441 0.714473 7 1 0 -0.277470 -2.261587 1.924440 8 1 0 -1.003651 0.121347 2.665412 9 1 0 -0.656768 1.953168 1.073760 10 6 0 2.758372 -0.760974 -0.570059 11 6 0 1.798031 2.050215 0.021989 12 1 0 3.568496 -0.050630 -0.664047 13 1 0 3.051542 -1.771423 -0.820537 14 1 0 2.805690 2.054053 -0.368608 15 1 0 1.446312 3.036762 0.285111 16 16 0 -1.367805 0.431382 -0.766251 17 8 0 -0.612654 -1.068756 -1.009880 18 8 0 -2.733473 0.271255 -0.286533 19 1 0 0.677212 -2.481113 -0.377120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6641163 0.9802518 0.8641395 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2196801266 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000107 -0.000070 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340808286557E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016299 -0.000018756 0.000072077 2 6 0.000022304 0.000043612 -0.000132543 3 6 0.000005944 -0.000101588 0.000023911 4 6 -0.000448547 0.000549463 0.000393918 5 6 0.000455595 -0.000499631 -0.000641524 6 6 -0.000031891 -0.000034324 0.000012052 7 1 -0.000017259 0.000011749 -0.000016822 8 1 0.000008869 -0.000003935 0.000005032 9 1 0.000016347 -0.000032991 -0.000019880 10 6 0.000171433 -0.000009390 -0.000001973 11 6 -0.000189595 0.000092236 0.000313497 12 1 -0.000012647 0.000055502 0.000077496 13 1 0.000065191 -0.000127812 -0.000040560 14 1 0.000084875 -0.000161702 -0.000163948 15 1 -0.000086120 0.000155743 0.000071733 16 16 0.000022087 0.000036238 0.000033702 17 8 -0.000020769 0.000047548 0.000068313 18 8 -0.000042410 -0.000006289 0.000003253 19 1 0.000012891 0.000004326 -0.000057732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641524 RMS 0.000181855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276927 RMS 0.000061665 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 9 12 11 14 13 15 16 17 18 19 DE= -2.82D-05 DEPred=-3.63D-05 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 2.9515D-01 1.9979D-01 Trust test= 7.76D-01 RLast= 6.66D-02 DXMaxT set to 2.00D-01 ITU= 1 -1 1 0 0 -1 0 -1 0 -1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00352 0.00752 0.01273 0.01316 0.01691 Eigenvalues --- 0.01799 0.01933 0.02003 0.02206 0.04279 Eigenvalues --- 0.04559 0.04584 0.04956 0.05318 0.06823 Eigenvalues --- 0.07987 0.08083 0.09944 0.11361 0.12086 Eigenvalues --- 0.12745 0.13970 0.15009 0.15977 0.15991 Eigenvalues --- 0.16006 0.16009 0.18029 0.20323 0.20688 Eigenvalues --- 0.22052 0.24979 0.26794 0.27661 0.29245 Eigenvalues --- 0.30116 0.31840 0.33052 0.33364 0.33436 Eigenvalues --- 0.33650 0.34140 0.34248 0.35560 0.35978 Eigenvalues --- 0.36777 0.37944 0.55082 0.71743 0.77757 Eigenvalues --- 0.91547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.18733477D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.27537 0.17626 0.53994 0.00844 Iteration 1 RMS(Cart)= 0.00234512 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53803 0.00010 -0.00017 0.00044 0.00027 2.53830 R2 2.82277 0.00003 -0.00037 0.00081 0.00044 2.82321 R3 2.04811 0.00001 -0.00011 0.00018 0.00007 2.04817 R4 2.84939 -0.00005 -0.00057 0.00073 0.00016 2.84955 R5 2.04077 0.00001 -0.00009 0.00016 0.00006 2.04083 R6 2.89140 -0.00001 -0.00078 0.00119 0.00042 2.89182 R7 2.73393 -0.00005 0.00042 -0.00054 -0.00012 2.73382 R8 2.09364 0.00005 0.00032 -0.00038 -0.00007 2.09357 R9 2.80703 -0.00004 0.00024 -0.00056 -0.00032 2.80671 R10 2.51908 -0.00022 0.00023 -0.00080 -0.00056 2.51852 R11 2.84741 -0.00004 -0.00058 0.00096 0.00037 2.84778 R12 2.52422 0.00015 0.00035 -0.00014 0.00020 2.52442 R13 2.08747 0.00000 -0.00003 0.00007 0.00004 2.08751 R14 3.55473 -0.00006 -0.00016 -0.00006 -0.00023 3.55450 R15 2.04381 0.00000 0.00019 -0.00028 -0.00009 2.04372 R16 2.04378 -0.00005 -0.00034 0.00046 0.00012 2.04391 R17 2.04226 0.00001 0.00013 -0.00018 -0.00005 2.04222 R18 2.04074 -0.00005 -0.00034 0.00048 0.00013 2.04088 R19 3.20699 0.00000 -0.00019 0.00024 0.00005 3.20704 R20 2.75201 -0.00004 -0.00003 0.00004 0.00000 2.75202 A1 2.02684 -0.00001 0.00012 -0.00003 0.00010 2.02694 A2 2.18569 0.00001 -0.00007 0.00003 -0.00005 2.18565 A3 2.06998 0.00000 -0.00007 0.00000 -0.00007 2.06991 A4 2.00931 -0.00002 -0.00009 -0.00009 -0.00018 2.00913 A5 2.19444 0.00003 0.00004 0.00012 0.00015 2.19459 A6 2.07901 -0.00001 0.00006 -0.00001 0.00005 2.07906 A7 1.89254 -0.00001 0.00021 -0.00095 -0.00074 1.89180 A8 1.90239 -0.00002 -0.00057 0.00071 0.00013 1.90252 A9 2.00618 -0.00001 0.00023 -0.00012 0.00011 2.00628 A10 1.85179 0.00003 0.00043 0.00005 0.00047 1.85226 A11 1.99772 0.00001 0.00003 0.00008 0.00011 1.99782 A12 1.80322 0.00000 -0.00038 0.00040 0.00002 1.80324 A13 1.95397 0.00000 0.00011 -0.00028 -0.00018 1.95379 A14 2.13630 0.00002 -0.00034 0.00070 0.00037 2.13667 A15 2.19287 -0.00001 0.00024 -0.00040 -0.00015 2.19271 A16 1.96565 0.00002 -0.00020 0.00024 0.00005 1.96569 A17 2.17908 -0.00002 0.00045 -0.00073 -0.00026 2.17882 A18 2.13828 0.00000 -0.00020 0.00050 0.00032 2.13860 A19 1.94022 0.00000 0.00000 0.00047 0.00047 1.94069 A20 1.97827 0.00002 0.00040 -0.00046 -0.00005 1.97822 A21 1.82114 -0.00002 0.00002 -0.00019 -0.00017 1.82097 A22 1.98295 0.00001 0.00023 -0.00022 0.00002 1.98297 A23 1.79877 0.00000 0.00009 -0.00070 -0.00061 1.79816 A24 1.92678 -0.00001 -0.00083 0.00112 0.00028 1.92706 A25 2.15726 -0.00003 -0.00038 0.00054 0.00016 2.15741 A26 2.15400 0.00000 -0.00031 0.00040 0.00009 2.15410 A27 1.97192 0.00003 0.00070 -0.00095 -0.00025 1.97167 A28 2.15457 -0.00002 -0.00028 0.00040 0.00012 2.15469 A29 2.15879 0.00001 -0.00030 0.00042 0.00013 2.15891 A30 1.96979 0.00001 0.00059 -0.00082 -0.00023 1.96956 A31 1.68786 0.00000 0.00000 -0.00022 -0.00022 1.68763 A32 1.86141 -0.00001 0.00008 -0.00009 -0.00001 1.86140 A33 1.94698 0.00002 -0.00042 0.00067 0.00025 1.94723 A34 2.04297 0.00002 -0.00010 0.00044 0.00034 2.04331 D1 0.00067 0.00003 0.00063 0.00048 0.00111 0.00179 D2 -3.10918 0.00001 0.00038 -0.00013 0.00025 -3.10893 D3 3.10215 0.00001 0.00015 0.00036 0.00052 3.10267 D4 -0.00770 0.00000 -0.00010 -0.00025 -0.00035 -0.00805 D5 -0.88485 0.00001 -0.00038 0.00053 0.00015 -0.88470 D6 3.13953 -0.00002 -0.00105 0.00081 -0.00024 3.13930 D7 1.04263 0.00000 -0.00027 -0.00018 -0.00044 1.04218 D8 2.29406 0.00002 0.00006 0.00064 0.00071 2.29477 D9 0.03526 -0.00001 -0.00060 0.00092 0.00032 0.03558 D10 -2.06165 0.00001 0.00018 -0.00007 0.00011 -2.06154 D11 0.91286 0.00000 -0.00050 0.00053 0.00003 0.91288 D12 -1.09570 -0.00002 -0.00082 0.00061 -0.00021 -1.09591 D13 -3.10969 0.00000 -0.00010 -0.00029 -0.00039 -3.11008 D14 -2.25823 0.00001 -0.00027 0.00111 0.00083 -2.25739 D15 2.01640 0.00000 -0.00059 0.00119 0.00060 2.01700 D16 0.00241 0.00001 0.00014 0.00028 0.00042 0.00283 D17 -0.94333 -0.00009 0.00001 -0.00340 -0.00339 -0.94672 D18 2.18770 0.00000 0.00341 -0.00120 0.00221 2.18990 D19 1.09801 -0.00011 -0.00032 -0.00303 -0.00335 1.09466 D20 -2.05415 -0.00001 0.00307 -0.00083 0.00225 -2.05191 D21 3.07452 -0.00008 -0.00050 -0.00247 -0.00298 3.07154 D22 -0.07764 0.00002 0.00289 -0.00028 0.00262 -0.07502 D23 0.92639 0.00002 0.00091 -0.00229 -0.00138 0.92500 D24 -1.10834 0.00003 0.00071 -0.00155 -0.00084 -1.10918 D25 3.06747 0.00000 0.00067 -0.00186 -0.00118 3.06629 D26 0.10378 0.00010 0.00014 0.00449 0.00463 0.10840 D27 -3.01784 -0.00002 -0.00651 0.00396 -0.00255 -3.02039 D28 -3.02684 0.00000 -0.00338 0.00219 -0.00119 -3.02802 D29 0.13473 -0.00012 -0.01004 0.00167 -0.00836 0.12637 D30 -3.13485 0.00002 0.00393 -0.00192 0.00200 -3.13284 D31 0.00770 0.00006 0.00326 -0.00260 0.00066 0.00836 D32 -0.00531 0.00013 0.00780 0.00059 0.00839 0.00307 D33 3.13723 0.00017 0.00714 -0.00009 0.00705 -3.13890 D34 0.79267 -0.00008 -0.00014 -0.00324 -0.00338 0.78928 D35 3.04899 -0.00004 0.00061 -0.00364 -0.00303 3.04596 D36 -1.14913 -0.00005 -0.00022 -0.00285 -0.00307 -1.15220 D37 -2.36836 0.00005 0.00634 -0.00275 0.00359 -2.36477 D38 -0.11204 0.00008 0.00709 -0.00315 0.00395 -0.10809 D39 1.97302 0.00007 0.00626 -0.00236 0.00391 1.97693 D40 -0.01696 0.00028 0.01222 0.00281 0.01502 -0.00194 D41 3.13537 0.00023 0.00943 0.00299 0.01241 -3.13540 D42 -3.13669 0.00014 0.00493 0.00224 0.00717 -3.12952 D43 0.01564 0.00009 0.00214 0.00242 0.00456 0.02020 D44 -1.00663 -0.00002 0.00042 -0.00139 -0.00097 -1.00761 D45 0.99901 0.00000 -0.00001 -0.00078 -0.00079 0.99821 D46 1.02190 -0.00002 0.00047 -0.00123 -0.00076 1.02114 D47 3.02754 -0.00001 0.00003 -0.00061 -0.00058 3.02696 D48 -3.13778 -0.00002 0.00037 -0.00133 -0.00096 -3.13874 D49 -1.13214 0.00000 -0.00006 -0.00072 -0.00078 -1.13291 D50 0.06634 0.00001 -0.00070 0.00249 0.00179 0.06813 D51 -1.86914 0.00002 -0.00068 0.00251 0.00184 -1.86731 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.010562 0.001800 NO RMS Displacement 0.002344 0.001200 NO Predicted change in Energy=-7.424977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740934 1.143306 1.129694 2 6 0 0.454841 1.821730 0.006258 3 6 0 -0.049467 0.980082 -1.138784 4 6 0 -1.220374 0.132708 -0.636084 5 6 0 -0.854746 -0.663303 0.563349 6 6 0 0.521860 -0.333697 1.080364 7 1 0 0.582034 2.884337 -0.138679 8 1 0 1.144891 1.577833 2.036738 9 1 0 0.773462 -0.845358 2.026502 10 6 0 -2.414126 0.140292 -1.228624 11 6 0 -1.633935 -1.586909 1.132867 12 1 0 -3.256626 -0.444453 -0.885278 13 1 0 -2.640841 0.733445 -2.104184 14 1 0 -2.618591 -1.842708 0.768287 15 1 0 -1.351408 -2.151610 2.009029 16 16 0 1.648041 -0.925496 -0.305098 17 8 0 0.984456 0.046114 -1.528107 18 8 0 2.996779 -0.500845 0.043332 19 1 0 -0.254817 1.537799 -2.073749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343212 0.000000 3 C 2.407773 1.507919 0.000000 4 C 2.825953 2.464091 1.530285 0.000000 5 C 2.476040 2.863696 2.499289 1.485246 0.000000 6 C 1.493976 2.409162 2.641411 2.489800 1.506980 7 H 2.159909 1.079962 2.241693 3.326793 3.891391 8 H 1.083846 2.158357 3.444958 3.850564 3.345461 9 H 2.181767 3.360992 3.745462 3.467183 2.196593 10 C 4.064739 3.547272 2.510962 1.332744 2.507708 11 C 3.618575 4.153439 3.776292 2.501460 1.335865 12 H 4.749902 4.439077 3.518442 2.131088 2.813439 13 H 4.697058 3.901484 2.776336 2.129303 3.500967 14 H 4.509246 4.843014 4.266786 2.798131 2.131700 15 H 4.000949 4.802193 4.627232 3.497414 2.133477 16 S 2.676082 3.011298 2.684734 3.075248 2.662122 17 O 2.885661 2.405739 1.446674 2.380016 2.874043 18 O 2.995372 3.443425 3.587501 4.318260 3.889866 19 H 3.377750 2.216001 1.107870 2.230126 3.486983 6 7 8 9 10 6 C 0.000000 7 H 3.441719 0.000000 8 H 2.226379 2.599269 0.000000 9 H 1.104662 4.316860 2.451514 0.000000 10 C 3.765117 4.206511 5.039416 4.661338 0.000000 11 C 2.494143 5.149698 4.307487 2.672834 3.027963 12 H 4.260630 5.135520 5.656957 4.988065 1.081490 13 H 4.613330 4.344706 5.673798 5.586828 1.081589 14 H 3.498134 5.780272 5.241456 3.752844 2.821657 15 H 2.770625 5.806170 4.487875 2.494328 4.106651 16 S 1.880962 3.959658 3.464681 2.491520 4.300001 17 O 2.676261 3.185586 3.883300 3.670761 3.413051 18 O 2.688605 4.162160 3.424041 2.999132 5.595250 19 H 3.748887 2.501595 4.342451 4.852716 2.707374 11 12 13 14 15 11 C 0.000000 12 H 2.830413 0.000000 13 H 4.108090 1.803433 0.000000 14 H 1.080694 2.257538 3.858516 0.000000 15 H 1.079985 3.862803 5.186974 1.800171 0.000000 16 S 3.643704 4.962234 4.937945 4.494172 3.981864 17 O 4.074741 4.317483 3.734577 4.671512 4.774682 18 O 4.879562 6.322228 6.157763 5.818809 5.049329 19 H 4.684885 3.788488 2.518138 5.009233 5.611000 16 17 18 19 16 S 0.000000 17 O 1.697092 0.000000 18 O 1.456305 2.611135 0.000000 19 H 3.580058 2.014608 4.383033 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542132 -0.126964 1.716907 2 6 0 -0.172638 -1.361214 1.337015 3 6 0 0.401216 -1.457758 -0.054096 4 6 0 1.526346 -0.428787 -0.184752 5 6 0 1.071122 0.939559 0.170714 6 6 0 -0.334586 0.960204 0.713436 7 1 0 -0.279168 -2.260663 1.925199 8 1 0 -1.003432 0.123467 2.665174 9 1 0 -0.655820 1.954318 1.072355 10 6 0 2.758141 -0.761849 -0.569405 11 6 0 1.800135 2.049038 0.021949 12 1 0 3.569213 -0.052305 -0.660662 13 1 0 3.050475 -1.771902 -0.822720 14 1 0 2.805052 2.052752 -0.375579 15 1 0 1.452361 3.035190 0.291997 16 16 0 -1.368245 0.431516 -0.766448 17 8 0 -0.612449 -1.068346 -1.009977 18 8 0 -2.733598 0.271223 -0.285886 19 1 0 0.675988 -2.481507 -0.376297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645942 0.9800405 0.8640155 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2172197537 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000176 0.000011 0.000199 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) = -0.340875565161E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031073 -0.000051034 -0.000083799 2 6 -0.000003744 -0.000083178 0.000010424 3 6 -0.000064009 -0.000039906 0.000163072 4 6 0.000277185 -0.000056394 -0.000106685 5 6 0.000154219 0.000047908 0.000096179 6 6 -0.000136596 0.000050098 -0.000014180 7 1 -0.000007742 -0.000023016 -0.000004968 8 1 -0.000007824 -0.000019989 -0.000019815 9 1 0.000008056 -0.000021403 -0.000046861 10 6 -0.000203263 0.000194527 -0.000133389 11 6 0.000062322 -0.000051614 0.000151866 12 1 -0.000010413 -0.000048984 0.000025705 13 1 0.000038232 -0.000042418 0.000041754 14 1 -0.000018327 0.000022350 -0.000032083 15 1 0.000007935 0.000047315 -0.000079557 16 16 0.000005084 0.000038743 0.000021155 17 8 -0.000032620 0.000039887 0.000073916 18 8 -0.000041228 -0.000005965 -0.000005100 19 1 0.000003806 0.000003075 -0.000057633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277185 RMS 0.000079761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194278 RMS 0.000043289 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 9 12 11 14 13 15 16 17 18 19 20 DE= -6.73D-06 DEPred=-7.42D-06 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 3.3601D-01 8.5907D-02 Trust test= 9.06D-01 RLast= 2.86D-02 DXMaxT set to 2.00D-01 ITU= 1 1 -1 1 0 0 -1 0 -1 0 -1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00334 0.01071 0.01263 0.01312 0.01689 Eigenvalues --- 0.01853 0.01957 0.02009 0.02323 0.04256 Eigenvalues --- 0.04552 0.04664 0.04956 0.05313 0.06818 Eigenvalues --- 0.07984 0.08100 0.09937 0.11353 0.12129 Eigenvalues --- 0.12856 0.13916 0.15126 0.15978 0.15991 Eigenvalues --- 0.15998 0.16008 0.18069 0.20371 0.20824 Eigenvalues --- 0.22044 0.24987 0.26781 0.27566 0.29223 Eigenvalues --- 0.31397 0.32343 0.33225 0.33398 0.33617 Eigenvalues --- 0.34137 0.34202 0.34801 0.35618 0.35989 Eigenvalues --- 0.36992 0.38518 0.56215 0.73794 0.78434 Eigenvalues --- 0.91567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.68374774D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.63922 0.08486 0.06187 0.18358 0.03047 Iteration 1 RMS(Cart)= 0.00071827 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53830 -0.00008 -0.00005 -0.00001 -0.00006 2.53825 R2 2.82321 -0.00011 -0.00022 0.00000 -0.00022 2.82298 R3 2.04817 -0.00003 -0.00006 0.00000 -0.00006 2.04811 R4 2.84955 -0.00010 -0.00020 -0.00004 -0.00024 2.84932 R5 2.04083 -0.00002 -0.00005 0.00000 -0.00005 2.04078 R6 2.89182 -0.00015 -0.00032 -0.00018 -0.00051 2.89131 R7 2.73382 -0.00007 0.00021 -0.00025 -0.00004 2.73378 R8 2.09357 0.00005 0.00018 0.00001 0.00020 2.09377 R9 2.80671 0.00008 0.00036 -0.00025 0.00011 2.80682 R10 2.51852 0.00019 0.00039 -0.00011 0.00027 2.51879 R11 2.84778 -0.00019 -0.00022 -0.00027 -0.00050 2.84728 R12 2.52442 -0.00003 -0.00002 0.00006 0.00004 2.52446 R13 2.08751 -0.00003 0.00000 -0.00004 -0.00005 2.08746 R14 3.55450 -0.00006 -0.00002 -0.00021 -0.00023 3.55428 R15 2.04372 0.00004 0.00011 0.00000 0.00011 2.04383 R16 2.04391 -0.00007 -0.00018 -0.00007 -0.00025 2.04366 R17 2.04222 0.00002 0.00006 0.00001 0.00007 2.04228 R18 2.04088 -0.00009 -0.00018 -0.00010 -0.00028 2.04059 R19 3.20704 -0.00004 -0.00015 -0.00006 -0.00021 3.20683 R20 2.75202 -0.00004 -0.00001 -0.00003 -0.00003 2.75198 A1 2.02694 0.00002 0.00003 0.00001 0.00003 2.02697 A2 2.18565 0.00000 -0.00001 0.00003 0.00002 2.18566 A3 2.06991 -0.00002 -0.00001 -0.00004 -0.00005 2.06986 A4 2.00913 0.00001 0.00002 -0.00003 -0.00002 2.00911 A5 2.19459 0.00000 -0.00003 0.00007 0.00004 2.19464 A6 2.07906 -0.00001 0.00000 -0.00003 -0.00003 2.07903 A7 1.89180 0.00000 0.00026 -0.00027 -0.00001 1.89179 A8 1.90252 -0.00002 -0.00031 0.00006 -0.00025 1.90227 A9 2.00628 0.00002 0.00015 0.00010 0.00025 2.00653 A10 1.85226 0.00002 0.00009 0.00013 0.00022 1.85248 A11 1.99782 -0.00001 0.00002 0.00007 0.00009 1.99791 A12 1.80324 -0.00001 -0.00027 -0.00006 -0.00033 1.80291 A13 1.95379 -0.00003 0.00009 -0.00010 -0.00001 1.95378 A14 2.13667 -0.00004 -0.00033 0.00007 -0.00025 2.13642 A15 2.19271 0.00007 0.00021 0.00003 0.00025 2.19296 A16 1.96569 0.00002 -0.00011 0.00017 0.00006 1.96575 A17 2.17882 0.00006 0.00031 -0.00008 0.00024 2.17906 A18 2.13860 -0.00008 -0.00022 -0.00008 -0.00029 2.13830 A19 1.94069 -0.00001 -0.00021 0.00003 -0.00018 1.94051 A20 1.97822 0.00002 0.00027 0.00012 0.00039 1.97861 A21 1.82097 -0.00001 0.00007 -0.00012 -0.00005 1.82092 A22 1.98297 0.00000 0.00012 -0.00003 0.00009 1.98306 A23 1.79816 0.00002 0.00029 -0.00004 0.00025 1.79841 A24 1.92706 -0.00002 -0.00057 0.00002 -0.00055 1.92650 A25 2.15741 -0.00003 -0.00013 -0.00021 -0.00034 2.15707 A26 2.15410 -0.00001 -0.00020 0.00016 -0.00005 2.15405 A27 1.97167 0.00004 0.00034 0.00005 0.00039 1.97206 A28 2.15469 -0.00003 -0.00009 -0.00020 -0.00029 2.15440 A29 2.15891 -0.00001 -0.00022 0.00013 -0.00008 2.15883 A30 1.96956 0.00004 0.00031 0.00007 0.00038 1.96994 A31 1.68763 -0.00002 0.00009 -0.00012 -0.00003 1.68761 A32 1.86140 -0.00001 0.00002 -0.00009 -0.00007 1.86133 A33 1.94723 0.00000 -0.00023 0.00014 -0.00009 1.94714 A34 2.04331 0.00002 -0.00009 0.00016 0.00008 2.04339 D1 0.00179 0.00000 -0.00013 0.00007 -0.00006 0.00173 D2 -3.10893 0.00000 0.00010 -0.00012 -0.00002 -3.10896 D3 3.10267 0.00000 -0.00014 0.00008 -0.00006 3.10261 D4 -0.00805 0.00000 0.00008 -0.00010 -0.00003 -0.00807 D5 -0.88470 0.00000 -0.00027 0.00019 -0.00008 -0.88478 D6 3.13930 -0.00001 -0.00049 0.00011 -0.00038 3.13892 D7 1.04218 0.00001 0.00001 0.00010 0.00011 1.04230 D8 2.29477 0.00000 -0.00025 0.00018 -0.00008 2.29469 D9 0.03558 -0.00001 -0.00047 0.00009 -0.00038 0.03519 D10 -2.06154 0.00001 0.00003 0.00008 0.00011 -2.06142 D11 0.91288 0.00001 -0.00012 0.00019 0.00007 0.91295 D12 -1.09591 0.00000 -0.00020 0.00015 -0.00006 -1.09596 D13 -3.11008 0.00001 0.00026 0.00013 0.00038 -3.10969 D14 -2.25739 0.00000 -0.00033 0.00037 0.00003 -2.25736 D15 2.01700 0.00000 -0.00041 0.00032 -0.00009 2.01691 D16 0.00283 0.00001 0.00005 0.00030 0.00035 0.00318 D17 -0.94672 0.00002 0.00104 -0.00084 0.00020 -0.94651 D18 2.18990 -0.00001 -0.00064 -0.00163 -0.00228 2.18763 D19 1.09466 0.00000 0.00086 -0.00083 0.00002 1.09468 D20 -2.05191 -0.00003 -0.00083 -0.00162 -0.00245 -2.05436 D21 3.07154 0.00000 0.00059 -0.00079 -0.00020 3.07134 D22 -0.07502 -0.00003 -0.00110 -0.00158 -0.00268 -0.07770 D23 0.92500 0.00000 0.00085 -0.00051 0.00034 0.92535 D24 -1.10918 0.00000 0.00065 -0.00029 0.00036 -1.10882 D25 3.06629 0.00000 0.00072 -0.00040 0.00032 3.06662 D26 0.10840 -0.00001 -0.00146 0.00107 -0.00039 0.10802 D27 -3.02039 -0.00001 -0.00192 0.00094 -0.00098 -3.02137 D28 -3.02802 0.00002 0.00030 0.00189 0.00219 -3.02583 D29 0.12637 0.00002 -0.00016 0.00176 0.00160 0.12796 D30 -3.13284 0.00000 0.00097 -0.00016 0.00080 -3.13204 D31 0.00836 0.00003 0.00134 0.00060 0.00194 0.01030 D32 0.00307 -0.00003 -0.00096 -0.00107 -0.00203 0.00105 D33 -3.13890 0.00000 -0.00059 -0.00030 -0.00089 -3.13979 D34 0.78928 0.00000 0.00111 -0.00077 0.00033 0.78962 D35 3.04596 0.00002 0.00141 -0.00061 0.00080 3.04676 D36 -1.15220 0.00001 0.00097 -0.00063 0.00034 -1.15186 D37 -2.36477 0.00000 0.00156 -0.00065 0.00092 -2.36385 D38 -0.10809 0.00002 0.00186 -0.00048 0.00138 -0.10671 D39 1.97693 0.00001 0.00142 -0.00050 0.00092 1.97785 D40 -0.00194 0.00000 -0.00034 0.00043 0.00009 -0.00185 D41 -3.13540 -0.00001 -0.00021 0.00007 -0.00014 -3.13554 D42 -3.12952 0.00000 -0.00085 0.00029 -0.00056 -3.13008 D43 0.02020 -0.00001 -0.00072 -0.00007 -0.00079 0.01941 D44 -1.00761 0.00001 0.00054 -0.00039 0.00015 -1.00746 D45 0.99821 0.00000 0.00033 -0.00031 0.00002 0.99824 D46 1.02114 0.00000 0.00045 -0.00042 0.00003 1.02116 D47 3.02696 -0.00001 0.00024 -0.00034 -0.00010 3.02686 D48 -3.13874 0.00000 0.00048 -0.00048 0.00000 -3.13873 D49 -1.13291 -0.00001 0.00027 -0.00039 -0.00012 -1.13304 D50 0.06813 -0.00001 -0.00093 0.00059 -0.00033 0.06780 D51 -1.86731 0.00001 -0.00093 0.00071 -0.00022 -1.86753 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002449 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-5.403651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740312 1.142956 1.129491 2 6 0 0.454240 1.821307 0.006041 3 6 0 -0.049408 0.979566 -1.139057 4 6 0 -1.219954 0.131932 -0.636778 5 6 0 -0.854440 -0.663773 0.562965 6 6 0 0.521790 -0.334008 1.080114 7 1 0 0.581059 2.883934 -0.138865 8 1 0 1.143909 1.577562 2.036619 9 1 0 0.773615 -0.846003 2.025983 10 6 0 -2.414300 0.141251 -1.228421 11 6 0 -1.633676 -1.586933 1.133188 12 1 0 -3.256898 -0.443274 -0.884752 13 1 0 -2.640804 0.734741 -2.103642 14 1 0 -2.618473 -1.842537 0.768748 15 1 0 -1.350918 -2.151234 2.009348 16 16 0 1.648588 -0.925300 -0.304902 17 8 0 0.985211 0.046218 -1.527944 18 8 0 2.996999 -0.500127 0.044080 19 1 0 -0.254486 1.536988 -2.074383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343182 0.000000 3 C 2.407627 1.507793 0.000000 4 C 2.825689 2.463763 1.530015 0.000000 5 C 2.475572 2.863290 2.499104 1.485305 0.000000 6 C 1.493858 2.409061 2.641300 2.489676 1.506717 7 H 2.159882 1.079934 2.241537 3.326422 3.890944 8 H 1.083814 2.158310 3.444782 3.850291 3.344942 9 H 2.181918 3.361057 3.745337 3.467126 2.196404 10 C 4.063833 3.546124 2.510671 1.332888 2.508045 11 C 3.617752 4.152824 3.776231 2.501688 1.335885 12 H 4.748788 4.437835 3.518115 2.131078 2.813594 13 H 4.695928 3.900088 2.775914 2.129292 3.501105 14 H 4.508297 4.842214 4.266624 2.798193 2.131582 15 H 3.999885 4.801345 4.626909 3.497424 2.133320 16 S 2.675843 3.011146 2.684683 3.075128 2.662093 17 O 2.885268 2.405406 1.446654 2.379974 2.874074 18 O 2.995076 3.443273 3.587465 4.318074 3.889679 19 H 3.377824 2.216143 1.107975 2.230027 3.486961 6 7 8 9 10 6 C 0.000000 7 H 3.441594 0.000000 8 H 2.226215 2.599257 0.000000 9 H 1.104637 4.316952 2.451713 0.000000 10 C 3.765080 4.204951 5.038285 4.661396 0.000000 11 C 2.493727 5.148963 4.306413 2.672285 3.028727 12 H 4.260413 5.133866 5.655554 4.987946 1.081550 13 H 4.613082 4.342785 5.672404 5.586664 1.081456 14 H 3.497694 5.779299 5.240237 3.752330 2.822372 15 H 2.769986 5.805193 4.486515 2.493500 4.107239 16 S 1.880842 3.959475 3.464352 2.490961 4.300869 17 O 2.676059 3.185202 3.882822 3.670316 3.414003 18 O 2.688423 4.161983 3.423586 2.998501 5.595782 19 H 3.748877 2.501725 4.342521 4.852693 2.707126 11 12 13 14 15 11 C 0.000000 12 H 2.831058 0.000000 13 H 4.108716 1.803603 0.000000 14 H 1.080729 2.258226 3.859208 0.000000 15 H 1.079835 3.863380 5.187422 1.800299 0.000000 16 S 3.644053 4.963101 4.938632 4.494648 3.981922 17 O 4.075215 4.318424 3.735436 4.672122 4.774801 18 O 4.879596 6.322752 6.158119 5.818998 5.049041 19 H 4.685036 3.788290 2.517732 5.009293 5.610882 16 17 18 19 16 S 0.000000 17 O 1.696982 0.000000 18 O 1.456287 2.610947 0.000000 19 H 3.579890 2.014408 4.382907 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541177 -0.126240 1.716647 2 6 0 -0.171529 -1.360531 1.337142 3 6 0 0.401559 -1.457521 -0.054117 4 6 0 1.526172 -0.428512 -0.185777 5 6 0 1.070843 0.939876 0.169637 6 6 0 -0.334452 0.960483 0.712700 7 1 0 -0.277483 -2.259744 1.925739 8 1 0 -1.002080 0.124498 2.664989 9 1 0 -0.656028 1.954744 1.070830 10 6 0 2.758535 -0.762195 -0.568566 11 6 0 1.799659 2.049553 0.021201 12 1 0 3.569558 -0.052496 -0.659781 13 1 0 3.050786 -1.772337 -0.821048 14 1 0 2.804671 2.053235 -0.376179 15 1 0 1.451516 3.035437 0.291149 16 16 0 -1.368796 0.430928 -0.766243 17 8 0 -0.612975 -1.068865 -1.009353 18 8 0 -2.733786 0.270580 -0.284722 19 1 0 0.676226 -2.481380 -0.376422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649724 0.9800963 0.8639340 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2268883248 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000192 -0.000125 -0.000089 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) = -0.340880756579E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007297 0.000007396 -0.000008465 2 6 -0.000001648 0.000007190 0.000022989 3 6 0.000030584 -0.000020077 -0.000003246 4 6 -0.000027171 0.000011695 -0.000018656 5 6 -0.000005112 -0.000019319 0.000027565 6 6 -0.000007987 0.000007257 0.000010486 7 1 -0.000001628 -0.000001978 -0.000000290 8 1 0.000001690 -0.000003196 -0.000001760 9 1 0.000000208 0.000001274 0.000002925 10 6 -0.000021470 0.000015609 -0.000022391 11 6 0.000012283 -0.000009803 0.000020372 12 1 -0.000004463 -0.000010118 0.000010615 13 1 0.000009482 -0.000007045 0.000009722 14 1 -0.000007826 0.000003763 -0.000013153 15 1 0.000001659 0.000010216 -0.000015372 16 16 0.000034049 0.000010572 -0.000019347 17 8 -0.000011165 -0.000002819 0.000011651 18 8 -0.000009850 -0.000007867 0.000000320 19 1 0.000001068 0.000007250 -0.000013965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034049 RMS 0.000013248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023403 RMS 0.000007125 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 9 12 11 14 13 15 16 17 18 19 20 21 DE= -5.19D-07 DEPred=-5.40D-07 R= 9.61D-01 Trust test= 9.61D-01 RLast= 6.75D-03 DXMaxT set to 2.00D-01 ITU= 0 1 1 -1 1 0 0 -1 0 -1 0 -1 1 0 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00320 0.01110 0.01262 0.01313 0.01692 Eigenvalues --- 0.01856 0.01962 0.02008 0.02321 0.04359 Eigenvalues --- 0.04560 0.04725 0.04954 0.05335 0.06828 Eigenvalues --- 0.07995 0.08133 0.09970 0.11280 0.12118 Eigenvalues --- 0.12760 0.13920 0.15082 0.15969 0.15980 Eigenvalues --- 0.16000 0.16008 0.18105 0.20362 0.21041 Eigenvalues --- 0.22210 0.25005 0.26815 0.27666 0.29374 Eigenvalues --- 0.31432 0.32015 0.33231 0.33349 0.33615 Eigenvalues --- 0.34129 0.34204 0.35079 0.35603 0.35991 Eigenvalues --- 0.36846 0.40603 0.57345 0.74396 0.78631 Eigenvalues --- 0.91494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.13438836D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04664 -0.01766 -0.00309 -0.00482 -0.02107 Iteration 1 RMS(Cart)= 0.00034422 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53825 -0.00001 0.00001 -0.00004 -0.00002 2.53822 R2 2.82298 0.00000 0.00002 -0.00002 0.00000 2.82298 R3 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R4 2.84932 0.00002 0.00002 0.00002 0.00004 2.84935 R5 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R6 2.89131 0.00002 0.00002 0.00003 0.00005 2.89136 R7 2.73378 -0.00001 -0.00002 -0.00001 -0.00003 2.73375 R8 2.09377 0.00002 0.00000 0.00005 0.00004 2.09381 R9 2.80682 0.00002 -0.00001 0.00011 0.00010 2.80692 R10 2.51879 0.00002 -0.00001 0.00002 0.00001 2.51880 R11 2.84728 0.00001 0.00001 0.00002 0.00003 2.84732 R12 2.52446 -0.00001 0.00000 -0.00001 -0.00002 2.52444 R13 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 R14 3.55428 0.00002 -0.00001 0.00007 0.00006 3.55434 R15 2.04383 0.00001 0.00000 0.00004 0.00003 2.04387 R16 2.04366 -0.00001 0.00000 -0.00005 -0.00004 2.04361 R17 2.04228 0.00001 0.00000 0.00004 0.00003 2.04232 R18 2.04059 -0.00002 0.00000 -0.00006 -0.00005 2.04054 R19 3.20683 -0.00001 0.00000 -0.00002 -0.00002 3.20681 R20 2.75198 -0.00001 0.00000 -0.00001 -0.00001 2.75197 A1 2.02697 0.00000 0.00000 0.00000 0.00000 2.02698 A2 2.18566 0.00000 0.00000 0.00001 0.00002 2.18568 A3 2.06986 0.00000 0.00000 -0.00002 -0.00002 2.06984 A4 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A5 2.19464 0.00000 0.00000 0.00001 0.00002 2.19465 A6 2.07903 0.00000 0.00000 0.00000 -0.00001 2.07902 A7 1.89179 0.00000 -0.00003 -0.00006 -0.00009 1.89170 A8 1.90227 -0.00001 0.00001 0.00003 0.00005 1.90232 A9 2.00653 0.00000 0.00001 -0.00001 0.00000 2.00653 A10 1.85248 0.00001 0.00001 0.00007 0.00008 1.85256 A11 1.99791 0.00000 0.00001 0.00000 0.00001 1.99792 A12 1.80291 0.00000 0.00000 -0.00002 -0.00002 1.80288 A13 1.95378 -0.00001 -0.00001 -0.00009 -0.00010 1.95368 A14 2.13642 0.00002 0.00001 0.00009 0.00010 2.13652 A15 2.19296 0.00000 0.00000 0.00000 0.00000 2.19296 A16 1.96575 0.00000 0.00001 0.00001 0.00002 1.96577 A17 2.17906 -0.00001 -0.00001 -0.00004 -0.00005 2.17901 A18 2.13830 0.00001 0.00000 0.00003 0.00003 2.13833 A19 1.94051 0.00000 0.00000 0.00006 0.00006 1.94057 A20 1.97861 0.00000 0.00000 -0.00002 -0.00002 1.97859 A21 1.82092 0.00000 -0.00001 -0.00006 -0.00006 1.82086 A22 1.98306 0.00000 0.00000 0.00000 -0.00001 1.98305 A23 1.79841 0.00000 -0.00001 0.00001 0.00001 1.79842 A24 1.92650 0.00000 0.00001 0.00000 0.00002 1.92652 A25 2.15707 -0.00001 0.00000 -0.00006 -0.00006 2.15701 A26 2.15405 0.00000 0.00001 -0.00002 -0.00001 2.15404 A27 1.97206 0.00001 -0.00002 0.00009 0.00007 1.97213 A28 2.15440 -0.00001 0.00000 -0.00008 -0.00008 2.15432 A29 2.15883 0.00000 0.00001 0.00000 0.00001 2.15884 A30 1.96994 0.00001 -0.00001 0.00009 0.00007 1.97001 A31 1.68761 -0.00001 -0.00001 -0.00006 -0.00007 1.68754 A32 1.86133 0.00000 -0.00001 0.00002 0.00001 1.86135 A33 1.94714 0.00001 0.00002 0.00006 0.00008 1.94722 A34 2.04339 0.00001 0.00002 0.00005 0.00007 2.04346 D1 0.00173 0.00000 0.00000 -0.00006 -0.00006 0.00167 D2 -3.10896 0.00000 -0.00001 0.00000 -0.00001 -3.10897 D3 3.10261 0.00000 0.00000 -0.00007 -0.00007 3.10254 D4 -0.00807 0.00000 -0.00001 -0.00002 -0.00003 -0.00810 D5 -0.88478 0.00000 0.00001 0.00009 0.00010 -0.88467 D6 3.13892 0.00000 0.00002 0.00006 0.00007 3.13899 D7 1.04230 0.00000 0.00000 0.00010 0.00010 1.04240 D8 2.29469 0.00000 0.00001 0.00010 0.00011 2.29480 D9 0.03519 0.00000 0.00001 0.00007 0.00008 0.03528 D10 -2.06142 0.00000 0.00000 0.00011 0.00011 -2.06131 D11 0.91295 0.00001 0.00002 0.00016 0.00018 0.91313 D12 -1.09596 0.00000 0.00002 0.00009 0.00011 -1.09585 D13 -3.10969 0.00001 0.00001 0.00010 0.00011 -3.10958 D14 -2.25736 0.00001 0.00003 0.00011 0.00014 -2.25722 D15 2.01691 0.00000 0.00003 0.00004 0.00007 2.01699 D16 0.00318 0.00000 0.00002 0.00005 0.00007 0.00325 D17 -0.94651 0.00000 -0.00008 -0.00027 -0.00035 -0.94687 D18 2.18763 0.00000 -0.00019 -0.00028 -0.00047 2.18716 D19 1.09468 0.00000 -0.00007 -0.00023 -0.00030 1.09438 D20 -2.05436 0.00000 -0.00018 -0.00023 -0.00042 -2.05478 D21 3.07134 0.00000 -0.00007 -0.00021 -0.00028 3.07106 D22 -0.07770 0.00000 -0.00018 -0.00022 -0.00039 -0.07810 D23 0.92535 0.00000 -0.00006 -0.00018 -0.00023 0.92511 D24 -1.10882 -0.00001 -0.00003 -0.00016 -0.00019 -1.10901 D25 3.06662 -0.00001 -0.00004 -0.00018 -0.00023 3.06639 D26 0.10802 0.00000 0.00010 0.00033 0.00042 0.10844 D27 -3.02137 0.00000 0.00014 0.00043 0.00057 -3.02080 D28 -3.02583 0.00000 0.00021 0.00033 0.00055 -3.02529 D29 0.12796 0.00000 0.00025 0.00044 0.00069 0.12865 D30 -3.13204 0.00000 -0.00001 0.00009 0.00008 -3.13196 D31 0.01030 0.00000 0.00003 0.00010 0.00013 0.01043 D32 0.00105 0.00000 -0.00014 0.00008 -0.00006 0.00099 D33 -3.13979 0.00000 -0.00009 0.00009 0.00000 -3.13980 D34 0.78962 0.00000 -0.00007 -0.00024 -0.00031 0.78931 D35 3.04676 0.00000 -0.00006 -0.00022 -0.00028 3.04648 D36 -1.15186 0.00000 -0.00006 -0.00020 -0.00026 -1.15212 D37 -2.36385 0.00000 -0.00010 -0.00034 -0.00045 -2.36430 D38 -0.10671 0.00000 -0.00010 -0.00032 -0.00042 -0.10713 D39 1.97785 0.00000 -0.00009 -0.00031 -0.00040 1.97745 D40 -0.00185 0.00000 0.00001 -0.00003 -0.00002 -0.00186 D41 -3.13554 0.00000 0.00004 -0.00011 -0.00007 -3.13562 D42 -3.13008 0.00000 0.00005 0.00009 0.00014 -3.12994 D43 0.01941 0.00000 0.00008 0.00001 0.00008 0.01950 D44 -1.00746 0.00000 -0.00003 -0.00015 -0.00018 -1.00765 D45 0.99824 0.00000 -0.00002 -0.00010 -0.00012 0.99812 D46 1.02116 0.00000 -0.00004 -0.00010 -0.00014 1.02103 D47 3.02686 0.00000 -0.00002 -0.00005 -0.00007 3.02679 D48 -3.13873 0.00000 -0.00004 -0.00009 -0.00013 -3.13887 D49 -1.13304 0.00000 -0.00002 -0.00004 -0.00007 -1.13310 D50 0.06780 0.00000 0.00006 0.00019 0.00025 0.06805 D51 -1.86753 0.00000 0.00006 0.00018 0.00025 -1.86728 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001033 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.767814D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3432 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4939 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5078 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0799 -DE/DX = 0.0 ! ! R6 R(3,4) 1.53 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4467 -DE/DX = 0.0 ! ! R8 R(3,19) 1.108 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4853 -DE/DX = 0.0 ! ! R10 R(4,10) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5067 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3359 -DE/DX = 0.0 ! ! R13 R(6,9) 1.1046 -DE/DX = 0.0 ! ! R14 R(6,16) 1.8808 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0815 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0807 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0798 -DE/DX = 0.0 ! ! R19 R(16,17) 1.697 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.137 -DE/DX = 0.0 ! ! A2 A(2,1,8) 125.2294 -DE/DX = 0.0 ! ! A3 A(6,1,8) 118.594 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.1138 -DE/DX = 0.0 ! ! A5 A(1,2,7) 125.7435 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.1197 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.3918 -DE/DX = 0.0 ! ! A8 A(2,3,17) 108.9922 -DE/DX = 0.0 ! ! A9 A(2,3,19) 114.9658 -DE/DX = 0.0 ! ! A10 A(4,3,17) 106.1391 -DE/DX = 0.0 ! ! A11 A(4,3,19) 114.4716 -DE/DX = 0.0 ! ! A12 A(17,3,19) 103.299 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9433 -DE/DX = 0.0 ! ! A14 A(3,4,10) 122.4078 -DE/DX = 0.0 ! ! A15 A(5,4,10) 125.6474 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.6292 -DE/DX = 0.0 ! ! A17 A(4,5,11) 124.8511 -DE/DX = 0.0 ! ! A18 A(6,5,11) 122.5158 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.1828 -DE/DX = 0.0 ! ! A20 A(1,6,9) 113.366 -DE/DX = 0.0 ! ! A21 A(1,6,16) 104.3312 -DE/DX = 0.0 ! ! A22 A(5,6,9) 113.6208 -DE/DX = 0.0 ! ! A23 A(5,6,16) 103.0415 -DE/DX = 0.0 ! ! A24 A(9,6,16) 110.3805 -DE/DX = 0.0 ! ! A25 A(4,10,12) 123.5912 -DE/DX = 0.0 ! ! A26 A(4,10,13) 123.418 -DE/DX = 0.0 ! ! A27 A(12,10,13) 112.9907 -DE/DX = 0.0 ! ! A28 A(5,11,14) 123.4379 -DE/DX = 0.0 ! ! A29 A(5,11,15) 123.6918 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.869 -DE/DX = 0.0 ! ! A31 A(6,16,17) 96.6929 -DE/DX = 0.0 ! ! A32 A(6,16,18) 106.6464 -DE/DX = 0.0 ! ! A33 A(17,16,18) 111.563 -DE/DX = 0.0 ! ! A34 A(3,17,16) 117.0776 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0989 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -178.13 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 177.7664 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -0.4625 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -50.6939 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 179.8466 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 59.7192 -DE/DX = 0.0 ! ! D8 D(8,1,6,5) 131.476 -DE/DX = 0.0 ! ! D9 D(8,1,6,9) 2.0165 -DE/DX = 0.0 ! ! D10 D(8,1,6,16) -118.1109 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 52.3082 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) -62.794 -DE/DX = 0.0 ! ! D13 D(1,2,3,19) -178.1723 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) -129.3372 -DE/DX = 0.0 ! ! D15 D(7,2,3,17) 115.5606 -DE/DX = 0.0 ! ! D16 D(7,2,3,19) 0.1823 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.2312 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 125.3418 -DE/DX = 0.0 ! ! D19 D(17,3,4,5) 62.7208 -DE/DX = 0.0 ! ! D20 D(17,3,4,10) -117.7062 -DE/DX = 0.0 ! ! D21 D(19,3,4,5) 175.9749 -DE/DX = 0.0 ! ! D22 D(19,3,4,10) -4.4521 -DE/DX = 0.0 ! ! D23 D(2,3,17,16) 53.0184 -DE/DX = 0.0 ! ! D24 D(4,3,17,16) -63.5306 -DE/DX = 0.0 ! ! D25 D(19,3,17,16) 175.7042 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 6.1889 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -173.1119 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -173.3676 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 7.3317 -DE/DX = 0.0 ! ! D30 D(3,4,10,12) -179.4526 -DE/DX = 0.0 ! ! D31 D(3,4,10,13) 0.5904 -DE/DX = 0.0 ! ! D32 D(5,4,10,12) 0.0601 -DE/DX = 0.0 ! ! D33 D(5,4,10,13) -179.897 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) 45.2418 -DE/DX = 0.0 ! ! D35 D(4,5,6,9) 174.5665 -DE/DX = 0.0 ! ! D36 D(4,5,6,16) -65.9969 -DE/DX = 0.0 ! ! D37 D(11,5,6,1) -135.4387 -DE/DX = 0.0 ! ! D38 D(11,5,6,9) -6.1141 -DE/DX = 0.0 ! ! D39 D(11,5,6,16) 113.3225 -DE/DX = 0.0 ! ! D40 D(4,5,11,14) -0.1058 -DE/DX = 0.0 ! ! D41 D(4,5,11,15) -179.6533 -DE/DX = 0.0 ! ! D42 D(6,5,11,14) -179.3403 -DE/DX = 0.0 ! ! D43 D(6,5,11,15) 1.1122 -DE/DX = 0.0 ! ! D44 D(1,6,16,17) -57.7233 -DE/DX = 0.0 ! ! D45 D(1,6,16,18) 57.1947 -DE/DX = 0.0 ! ! D46 D(5,6,16,17) 58.5084 -DE/DX = 0.0 ! ! D47 D(5,6,16,18) 173.4263 -DE/DX = 0.0 ! ! D48 D(9,6,16,17) -179.8362 -DE/DX = 0.0 ! ! D49 D(9,6,16,18) -64.9183 -DE/DX = 0.0 ! ! D50 D(6,16,17,3) 3.8846 -DE/DX = 0.0 ! ! D51 D(18,16,17,3) -107.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740312 1.142956 1.129491 2 6 0 0.454240 1.821307 0.006041 3 6 0 -0.049408 0.979566 -1.139057 4 6 0 -1.219954 0.131932 -0.636778 5 6 0 -0.854440 -0.663773 0.562965 6 6 0 0.521790 -0.334008 1.080114 7 1 0 0.581059 2.883934 -0.138865 8 1 0 1.143909 1.577562 2.036619 9 1 0 0.773615 -0.846003 2.025983 10 6 0 -2.414300 0.141251 -1.228421 11 6 0 -1.633676 -1.586933 1.133188 12 1 0 -3.256898 -0.443274 -0.884752 13 1 0 -2.640804 0.734741 -2.103642 14 1 0 -2.618473 -1.842537 0.768748 15 1 0 -1.350918 -2.151234 2.009348 16 16 0 1.648588 -0.925300 -0.304902 17 8 0 0.985211 0.046218 -1.527944 18 8 0 2.996999 -0.500127 0.044080 19 1 0 -0.254486 1.536988 -2.074383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343182 0.000000 3 C 2.407627 1.507793 0.000000 4 C 2.825689 2.463763 1.530015 0.000000 5 C 2.475572 2.863290 2.499104 1.485305 0.000000 6 C 1.493858 2.409061 2.641300 2.489676 1.506717 7 H 2.159882 1.079934 2.241537 3.326422 3.890944 8 H 1.083814 2.158310 3.444782 3.850291 3.344942 9 H 2.181918 3.361057 3.745337 3.467126 2.196404 10 C 4.063833 3.546124 2.510671 1.332888 2.508045 11 C 3.617752 4.152824 3.776231 2.501688 1.335885 12 H 4.748788 4.437835 3.518115 2.131078 2.813594 13 H 4.695928 3.900088 2.775914 2.129292 3.501105 14 H 4.508297 4.842214 4.266624 2.798193 2.131582 15 H 3.999885 4.801345 4.626909 3.497424 2.133320 16 S 2.675843 3.011146 2.684683 3.075128 2.662093 17 O 2.885268 2.405406 1.446654 2.379974 2.874074 18 O 2.995076 3.443273 3.587465 4.318074 3.889679 19 H 3.377824 2.216143 1.107975 2.230027 3.486961 6 7 8 9 10 6 C 0.000000 7 H 3.441594 0.000000 8 H 2.226215 2.599257 0.000000 9 H 1.104637 4.316952 2.451713 0.000000 10 C 3.765080 4.204951 5.038285 4.661396 0.000000 11 C 2.493727 5.148963 4.306413 2.672285 3.028727 12 H 4.260413 5.133866 5.655554 4.987946 1.081550 13 H 4.613082 4.342785 5.672404 5.586664 1.081456 14 H 3.497694 5.779299 5.240237 3.752330 2.822372 15 H 2.769986 5.805193 4.486515 2.493500 4.107239 16 S 1.880842 3.959475 3.464352 2.490961 4.300869 17 O 2.676059 3.185202 3.882822 3.670316 3.414003 18 O 2.688423 4.161983 3.423586 2.998501 5.595782 19 H 3.748877 2.501725 4.342521 4.852693 2.707126 11 12 13 14 15 11 C 0.000000 12 H 2.831058 0.000000 13 H 4.108716 1.803603 0.000000 14 H 1.080729 2.258226 3.859208 0.000000 15 H 1.079835 3.863380 5.187422 1.800299 0.000000 16 S 3.644053 4.963101 4.938632 4.494648 3.981922 17 O 4.075215 4.318424 3.735436 4.672122 4.774801 18 O 4.879596 6.322752 6.158119 5.818998 5.049041 19 H 4.685036 3.788290 2.517732 5.009293 5.610882 16 17 18 19 16 S 0.000000 17 O 1.696982 0.000000 18 O 1.456287 2.610947 0.000000 19 H 3.579890 2.014408 4.382907 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541177 -0.126240 1.716647 2 6 0 -0.171529 -1.360531 1.337142 3 6 0 0.401559 -1.457521 -0.054117 4 6 0 1.526172 -0.428512 -0.185777 5 6 0 1.070843 0.939876 0.169637 6 6 0 -0.334452 0.960483 0.712700 7 1 0 -0.277483 -2.259744 1.925739 8 1 0 -1.002080 0.124498 2.664989 9 1 0 -0.656028 1.954744 1.070830 10 6 0 2.758535 -0.762195 -0.568566 11 6 0 1.799659 2.049553 0.021201 12 1 0 3.569558 -0.052496 -0.659781 13 1 0 3.050786 -1.772337 -0.821048 14 1 0 2.804671 2.053235 -0.376179 15 1 0 1.451516 3.035437 0.291149 16 16 0 -1.368796 0.430928 -0.766243 17 8 0 -0.612975 -1.068865 -1.009353 18 8 0 -2.733786 0.270580 -0.284722 19 1 0 0.676226 -2.481380 -0.376422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649724 0.9800963 0.8639340 ********************************************************************** 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 -- -1.17486 -1.11398 -1.04103 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80177 -0.78430 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61299 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47776 -0.47413 -0.45597 -0.43658 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38627 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01385 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20262 0.20497 0.20580 0.20898 Alpha virt. eigenvalues -- 0.21125 0.21381 0.21588 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062002 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269312 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838362 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.909703 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422856 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 H 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 O 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 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845602 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818488 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320800 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384525 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840587 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 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 0.841006 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834871 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838190 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.812500 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572715 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659603 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 H 0.000000 16 S 0.000000 17 O 0.000000 18 O 0.000000 19 H 0.850711 Mulliken charges: 1 1 C -0.062002 2 C -0.269312 3 C 0.161638 4 C -0.047484 5 C 0.090297 6 C -0.422856 7 H 0.169317 8 H 0.154398 9 H 0.181512 10 C -0.320800 11 C -0.384525 12 H 0.159413 13 H 0.158994 14 H 0.165129 15 H 0.161810 16 S 1.187500 17 O -0.572715 18 O -0.659603 19 H 0.149289 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092395 2 C -0.099995 3 C 0.310927 4 C -0.047484 5 C 0.090297 6 C -0.241344 10 C -0.002393 11 C -0.057586 16 S 1.187500 17 O -0.572715 18 O -0.659603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6575 Y= 1.1133 Z= 0.5402 Tot= 3.8612 N-N= 3.512268883248D+02 E-N=-6.304234625104D+02 KE=-3.450291947459D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|WM1415|15-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.7403119127,1.1429563343,1.1294914405|C,0.454239 5609,1.8213067141,0.0060407563|C,-0.0494082742,0.9795660263,-1.1390574 896|C,-1.219954048,0.1319315913,-0.6367777126|C,-0.8544397455,-0.66377 30554,0.5629654108|C,0.5217902461,-0.334007786,1.080113552|H,0.5810593 029,2.8839336544,-0.1388652056|H,1.1439091151,1.5775617106,2.036618716 2|H,0.7736148746,-0.8460030614,2.0259825432|C,-2.4142996215,0.14125121 73,-1.2284207333|C,-1.6336762457,-1.5869329062,1.1331881901|H,-3.25689 78642,-0.4432742314,-0.8847523232|H,-2.640804215,0.7347408008,-2.10364 22535|H,-2.6184728663,-1.8425369457,0.7687482691|H,-1.3509179537,-2.15 12335291,2.009348143|S,1.648588172,-0.9252998564,-0.3049018452|O,0.985 2110897,0.0462175727,-1.5279436208|O,2.9969991667,-0.5001267718,0.0440 800006|H,-0.2544856265,1.5369878116,-2.074382778||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0340881|RMSD=4.972e-009|RMSF=1.325e-005|Dipole=-1 .4683429,-0.1736281,0.3486148|PG=C01 [X(C8H8O2S1)]||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:49:51 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7403119127,1.1429563343,1.1294914405 C,0,0.4542395609,1.8213067141,0.0060407563 C,0,-0.0494082742,0.9795660263,-1.1390574896 C,0,-1.219954048,0.1319315913,-0.6367777126 C,0,-0.8544397455,-0.6637730554,0.5629654108 C,0,0.5217902461,-0.334007786,1.080113552 H,0,0.5810593029,2.8839336544,-0.1388652056 H,0,1.1439091151,1.5775617106,2.0366187162 H,0,0.7736148746,-0.8460030614,2.0259825432 C,0,-2.4142996215,0.1412512173,-1.2284207333 C,0,-1.6336762457,-1.5869329062,1.1331881901 H,0,-3.2568978642,-0.4432742314,-0.8847523232 H,0,-2.640804215,0.7347408008,-2.1036422535 H,0,-2.6184728663,-1.8425369457,0.7687482691 H,0,-1.3509179537,-2.1512335291,2.009348143 S,0,1.648588172,-0.9252998564,-0.3049018452 O,0,0.9852110897,0.0462175727,-1.5279436208 O,0,2.9969991667,-0.5001267718,0.0440800006 H,0,-0.2544856265,1.5369878116,-2.074382778 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3432 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4939 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5078 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0799 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.53 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4467 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.108 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4853 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5067 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.3359 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.1046 calculate D2E/DX2 analytically ! ! R14 R(6,16) 1.8808 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0815 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.697 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.137 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 125.2294 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.594 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.1138 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 125.7435 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 119.1197 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.3918 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 108.9922 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 114.9658 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 106.1391 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 114.4716 calculate D2E/DX2 analytically ! ! A12 A(17,3,19) 103.299 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9433 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 122.4078 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 125.6474 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 112.6292 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 124.8511 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 122.5158 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.1828 calculate D2E/DX2 analytically ! ! A20 A(1,6,9) 113.366 calculate D2E/DX2 analytically ! ! A21 A(1,6,16) 104.3312 calculate D2E/DX2 analytically ! ! A22 A(5,6,9) 113.6208 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 103.0415 calculate D2E/DX2 analytically ! ! A24 A(9,6,16) 110.3805 calculate D2E/DX2 analytically ! ! A25 A(4,10,12) 123.5912 calculate D2E/DX2 analytically ! ! A26 A(4,10,13) 123.418 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 112.9907 calculate D2E/DX2 analytically ! ! A28 A(5,11,14) 123.4379 calculate D2E/DX2 analytically ! ! A29 A(5,11,15) 123.6918 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 112.869 calculate D2E/DX2 analytically ! ! A31 A(6,16,17) 96.6929 calculate D2E/DX2 analytically ! ! A32 A(6,16,18) 106.6464 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 111.563 calculate D2E/DX2 analytically ! ! A34 A(3,17,16) 117.0776 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0989 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -178.13 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 177.7664 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) -0.4625 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -50.6939 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 179.8466 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 59.7192 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,5) 131.476 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,9) 2.0165 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,16) -118.1109 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 52.3082 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) -62.794 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,19) -178.1723 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) -129.3372 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,17) 115.5606 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,19) 0.1823 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.2312 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 125.3418 calculate D2E/DX2 analytically ! ! D19 D(17,3,4,5) 62.7208 calculate D2E/DX2 analytically ! ! D20 D(17,3,4,10) -117.7062 calculate D2E/DX2 analytically ! ! D21 D(19,3,4,5) 175.9749 calculate D2E/DX2 analytically ! ! D22 D(19,3,4,10) -4.4521 calculate D2E/DX2 analytically ! ! D23 D(2,3,17,16) 53.0184 calculate D2E/DX2 analytically ! ! D24 D(4,3,17,16) -63.5306 calculate D2E/DX2 analytically ! ! D25 D(19,3,17,16) 175.7042 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 6.1889 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -173.1119 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -173.3676 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 7.3317 calculate D2E/DX2 analytically ! ! D30 D(3,4,10,12) -179.4526 calculate D2E/DX2 analytically ! ! D31 D(3,4,10,13) 0.5904 calculate D2E/DX2 analytically ! ! D32 D(5,4,10,12) 0.0601 calculate D2E/DX2 analytically ! ! D33 D(5,4,10,13) -179.897 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) 45.2418 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,9) 174.5665 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,16) -65.9969 calculate D2E/DX2 analytically ! ! D37 D(11,5,6,1) -135.4387 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,9) -6.1141 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,16) 113.3225 calculate D2E/DX2 analytically ! ! D40 D(4,5,11,14) -0.1058 calculate D2E/DX2 analytically ! ! D41 D(4,5,11,15) -179.6533 calculate D2E/DX2 analytically ! ! D42 D(6,5,11,14) -179.3403 calculate D2E/DX2 analytically ! ! D43 D(6,5,11,15) 1.1122 calculate D2E/DX2 analytically ! ! D44 D(1,6,16,17) -57.7233 calculate D2E/DX2 analytically ! ! D45 D(1,6,16,18) 57.1947 calculate D2E/DX2 analytically ! ! D46 D(5,6,16,17) 58.5084 calculate D2E/DX2 analytically ! ! D47 D(5,6,16,18) 173.4263 calculate D2E/DX2 analytically ! ! D48 D(9,6,16,17) -179.8362 calculate D2E/DX2 analytically ! ! D49 D(9,6,16,18) -64.9183 calculate D2E/DX2 analytically ! ! D50 D(6,16,17,3) 3.8846 calculate D2E/DX2 analytically ! ! D51 D(18,16,17,3) -107.0013 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740312 1.142956 1.129491 2 6 0 0.454240 1.821307 0.006041 3 6 0 -0.049408 0.979566 -1.139057 4 6 0 -1.219954 0.131932 -0.636778 5 6 0 -0.854440 -0.663773 0.562965 6 6 0 0.521790 -0.334008 1.080114 7 1 0 0.581059 2.883934 -0.138865 8 1 0 1.143909 1.577562 2.036619 9 1 0 0.773615 -0.846003 2.025983 10 6 0 -2.414300 0.141251 -1.228421 11 6 0 -1.633676 -1.586933 1.133188 12 1 0 -3.256898 -0.443274 -0.884752 13 1 0 -2.640804 0.734741 -2.103642 14 1 0 -2.618473 -1.842537 0.768748 15 1 0 -1.350918 -2.151234 2.009348 16 16 0 1.648588 -0.925300 -0.304902 17 8 0 0.985211 0.046218 -1.527944 18 8 0 2.996999 -0.500127 0.044080 19 1 0 -0.254486 1.536988 -2.074383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343182 0.000000 3 C 2.407627 1.507793 0.000000 4 C 2.825689 2.463763 1.530015 0.000000 5 C 2.475572 2.863290 2.499104 1.485305 0.000000 6 C 1.493858 2.409061 2.641300 2.489676 1.506717 7 H 2.159882 1.079934 2.241537 3.326422 3.890944 8 H 1.083814 2.158310 3.444782 3.850291 3.344942 9 H 2.181918 3.361057 3.745337 3.467126 2.196404 10 C 4.063833 3.546124 2.510671 1.332888 2.508045 11 C 3.617752 4.152824 3.776231 2.501688 1.335885 12 H 4.748788 4.437835 3.518115 2.131078 2.813594 13 H 4.695928 3.900088 2.775914 2.129292 3.501105 14 H 4.508297 4.842214 4.266624 2.798193 2.131582 15 H 3.999885 4.801345 4.626909 3.497424 2.133320 16 S 2.675843 3.011146 2.684683 3.075128 2.662093 17 O 2.885268 2.405406 1.446654 2.379974 2.874074 18 O 2.995076 3.443273 3.587465 4.318074 3.889679 19 H 3.377824 2.216143 1.107975 2.230027 3.486961 6 7 8 9 10 6 C 0.000000 7 H 3.441594 0.000000 8 H 2.226215 2.599257 0.000000 9 H 1.104637 4.316952 2.451713 0.000000 10 C 3.765080 4.204951 5.038285 4.661396 0.000000 11 C 2.493727 5.148963 4.306413 2.672285 3.028727 12 H 4.260413 5.133866 5.655554 4.987946 1.081550 13 H 4.613082 4.342785 5.672404 5.586664 1.081456 14 H 3.497694 5.779299 5.240237 3.752330 2.822372 15 H 2.769986 5.805193 4.486515 2.493500 4.107239 16 S 1.880842 3.959475 3.464352 2.490961 4.300869 17 O 2.676059 3.185202 3.882822 3.670316 3.414003 18 O 2.688423 4.161983 3.423586 2.998501 5.595782 19 H 3.748877 2.501725 4.342521 4.852693 2.707126 11 12 13 14 15 11 C 0.000000 12 H 2.831058 0.000000 13 H 4.108716 1.803603 0.000000 14 H 1.080729 2.258226 3.859208 0.000000 15 H 1.079835 3.863380 5.187422 1.800299 0.000000 16 S 3.644053 4.963101 4.938632 4.494648 3.981922 17 O 4.075215 4.318424 3.735436 4.672122 4.774801 18 O 4.879596 6.322752 6.158119 5.818998 5.049041 19 H 4.685036 3.788290 2.517732 5.009293 5.610882 16 17 18 19 16 S 0.000000 17 O 1.696982 0.000000 18 O 1.456287 2.610947 0.000000 19 H 3.579890 2.014408 4.382907 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541177 -0.126240 1.716647 2 6 0 -0.171529 -1.360531 1.337142 3 6 0 0.401559 -1.457521 -0.054117 4 6 0 1.526172 -0.428512 -0.185777 5 6 0 1.070843 0.939876 0.169637 6 6 0 -0.334452 0.960483 0.712700 7 1 0 -0.277483 -2.259744 1.925739 8 1 0 -1.002080 0.124498 2.664989 9 1 0 -0.656028 1.954744 1.070830 10 6 0 2.758535 -0.762195 -0.568566 11 6 0 1.799659 2.049553 0.021201 12 1 0 3.569558 -0.052496 -0.659781 13 1 0 3.050786 -1.772337 -0.821048 14 1 0 2.804671 2.053235 -0.376179 15 1 0 1.451516 3.035437 0.291149 16 16 0 -1.368796 0.430928 -0.766243 17 8 0 -0.612975 -1.068865 -1.009353 18 8 0 -2.733786 0.270580 -0.284722 19 1 0 0.676226 -2.481380 -0.376422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649724 0.9800963 0.8639340 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2268883248 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_products_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880756587E-01 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.14D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11398 -1.04103 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80177 -0.78430 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61299 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47776 -0.47413 -0.45597 -0.43658 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38627 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01385 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20262 0.20497 0.20580 0.20898 Alpha virt. eigenvalues -- 0.21125 0.21381 0.21588 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062002 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269312 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838362 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.909703 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422856 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 H 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 O 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 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845602 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818488 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320800 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384525 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840587 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 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 0.841006 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834871 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838190 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.812500 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572715 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659603 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 H 0.000000 16 S 0.000000 17 O 0.000000 18 O 0.000000 19 H 0.850711 Mulliken charges: 1 1 C -0.062002 2 C -0.269312 3 C 0.161638 4 C -0.047484 5 C 0.090297 6 C -0.422856 7 H 0.169317 8 H 0.154398 9 H 0.181512 10 C -0.320800 11 C -0.384525 12 H 0.159413 13 H 0.158994 14 H 0.165129 15 H 0.161810 16 S 1.187500 17 O -0.572715 18 O -0.659603 19 H 0.149289 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092395 2 C -0.099995 3 C 0.310927 4 C -0.047484 5 C 0.090297 6 C -0.241344 10 C -0.002393 11 C -0.057586 16 S 1.187500 17 O -0.572715 18 O -0.659603 APT charges: 1 1 C 0.005172 2 C -0.387707 3 C 0.368110 4 C -0.057881 5 C 0.227644 6 C -0.587292 7 H 0.204256 8 H 0.172481 9 H 0.174030 10 C -0.411162 11 C -0.514729 12 H 0.174679 13 H 0.206532 14 H 0.186286 15 H 0.210547 16 S 1.476252 17 O -0.777553 18 O -0.775113 19 H 0.105461 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177653 2 C -0.183452 3 C 0.473571 4 C -0.057881 5 C 0.227644 6 C -0.413262 10 C -0.029950 11 C -0.117897 16 S 1.476252 17 O -0.777553 18 O -0.775113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6575 Y= 1.1133 Z= 0.5402 Tot= 3.8612 N-N= 3.512268883248D+02 E-N=-6.304234625067D+02 KE=-3.450291947412D+01 Exact polarizability: 118.124 -7.059 107.611 -5.887 8.026 57.162 Approx polarizability: 88.045 -8.805 85.193 -7.791 8.347 44.195 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 --- -1.9080 -1.5530 -0.9403 0.1073 0.1770 0.3951 Low frequencies --- 61.4566 114.7270 173.1048 Diagonal vibrational polarizability: 21.1004526 26.0247491 22.2819479 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.4565 114.7269 173.1048 Red. masses -- 3.9451 6.6736 5.4250 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3061 3.4163 5.4960 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 2 6 -0.02 -0.06 -0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 3 6 -0.01 0.01 -0.09 -0.03 0.06 -0.05 0.03 -0.01 -0.10 4 6 0.03 -0.02 0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 5 6 -0.01 -0.01 -0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 6 6 0.02 -0.02 0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.12 7 1 -0.04 -0.09 -0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 8 1 0.04 -0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 9 1 0.05 -0.03 0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 10 6 0.10 -0.06 0.30 0.02 -0.07 0.06 0.10 0.02 0.21 11 6 -0.09 0.01 -0.26 0.22 -0.05 0.19 0.06 0.01 0.18 12 1 0.13 -0.08 0.45 0.06 -0.12 0.08 0.12 0.03 0.37 13 1 0.13 -0.07 0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 14 1 -0.13 0.02 -0.36 0.28 -0.13 0.36 0.11 0.03 0.30 15 1 -0.11 0.03 -0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 16 16 -0.03 0.05 0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 17 8 0.02 0.10 -0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 18 8 0.00 -0.02 0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 19 1 -0.03 0.02 -0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 4 5 6 A A A Frequencies -- 217.1140 288.5587 300.4008 Red. masses -- 6.8259 8.0480 3.0534 Frc consts -- 0.1896 0.3948 0.1623 IR Inten -- 19.7649 10.7196 2.0060 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.11 0.08 0.02 0.02 -0.06 -0.02 -0.03 2 6 0.18 0.04 0.05 -0.07 0.00 -0.06 -0.08 -0.02 -0.05 3 6 -0.07 0.04 -0.06 -0.14 -0.01 -0.09 -0.01 -0.01 -0.03 4 6 -0.04 0.00 -0.07 -0.18 0.08 -0.10 -0.04 0.01 -0.02 5 6 -0.01 0.01 -0.04 -0.02 0.11 -0.03 0.00 0.02 0.01 6 6 0.00 0.02 0.06 0.03 0.04 0.03 0.03 0.03 0.04 7 1 0.36 0.05 0.10 -0.13 -0.01 -0.10 -0.20 -0.04 -0.10 8 1 0.47 0.04 0.23 0.22 0.03 0.08 -0.15 -0.06 -0.07 9 1 0.05 0.02 0.10 -0.08 0.01 0.03 0.05 0.03 0.06 10 6 -0.03 -0.10 0.08 -0.16 -0.06 0.11 0.04 0.25 0.04 11 6 0.06 -0.03 0.05 -0.12 0.19 0.07 0.19 -0.11 -0.08 12 1 0.04 -0.17 0.15 -0.06 -0.16 0.22 -0.09 0.42 0.16 13 1 -0.09 -0.13 0.13 -0.23 -0.10 0.16 0.27 0.33 -0.01 14 1 0.06 -0.07 0.04 -0.15 0.35 -0.01 0.16 -0.34 -0.16 15 1 0.13 -0.03 0.12 -0.20 0.11 0.26 0.41 -0.03 -0.10 16 16 -0.03 0.13 0.05 0.20 0.03 -0.06 0.02 0.01 0.03 17 8 -0.13 0.05 0.05 -0.23 -0.23 -0.03 -0.12 -0.09 0.07 18 8 -0.11 -0.30 -0.34 0.29 -0.11 0.15 0.01 -0.05 -0.02 19 1 -0.13 0.03 -0.10 -0.01 0.00 -0.03 0.04 0.00 -0.03 7 8 9 A A A Frequencies -- 349.0658 362.3155 394.3879 Red. masses -- 3.9292 4.6303 2.7058 Frc consts -- 0.2821 0.3581 0.2480 IR Inten -- 8.4832 12.1519 5.3200 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 2 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 3 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 4 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 5 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 6 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 7 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 8 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 9 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 10 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 11 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 12 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 13 1 0.03 0.17 -0.01 -0.29 -0.20 0.01 -0.37 -0.13 -0.05 14 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 15 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 16 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 17 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 18 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 19 1 -0.09 -0.05 0.06 0.21 0.10 -0.01 0.09 0.08 -0.08 10 11 12 A A A Frequencies -- 445.6769 470.3936 529.7143 Red. masses -- 3.3191 3.8462 3.1614 Frc consts -- 0.3884 0.5014 0.5227 IR Inten -- 15.1790 4.2909 20.8840 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 2 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 3 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 4 6 0.08 -0.03 0.22 0.05 -0.04 -0.05 0.07 0.04 -0.13 5 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 6 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 7 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 8 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 9 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 10 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 11 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 12 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 13 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 14 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 15 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 16 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 17 8 -0.12 -0.03 0.05 -0.05 -0.08 -0.13 -0.06 0.05 0.03 18 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 19 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 13 14 15 A A A Frequencies -- 559.9827 609.6129 615.3833 Red. masses -- 2.6936 2.2173 1.5996 Frc consts -- 0.4977 0.4855 0.3569 IR Inten -- 8.0515 10.6611 7.2668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 -0.02 -0.02 0.04 2 6 0.07 -0.03 0.10 0.00 0.02 0.07 -0.03 -0.03 0.06 3 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 -0.03 0.04 0.03 4 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 -0.03 0.02 -0.10 5 6 0.16 0.02 0.03 0.05 0.02 -0.03 -0.01 0.02 -0.10 6 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 0.01 -0.06 -0.01 7 1 0.32 0.04 0.26 0.22 -0.02 0.06 -0.06 -0.05 0.01 8 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 -0.09 0.02 0.00 9 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 0.02 -0.06 0.00 10 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 0.01 0.01 11 6 0.05 0.11 -0.01 0.05 0.04 -0.01 0.02 0.01 0.00 12 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 0.15 -0.08 0.60 13 1 0.08 0.13 -0.07 0.15 -0.06 0.38 -0.11 0.10 -0.48 14 1 -0.10 0.37 -0.36 0.23 0.00 0.44 0.17 -0.03 0.39 15 1 0.00 0.01 0.34 -0.13 0.09 -0.45 -0.11 0.05 -0.29 16 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 0.02 -0.04 0.00 17 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 0.09 0.03 18 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.02 0.00 -0.01 19 1 -0.19 -0.08 0.00 0.00 0.07 0.11 -0.07 0.03 0.02 16 17 18 A A A Frequencies -- 629.4964 699.5787 752.8060 Red. masses -- 2.6858 3.4280 4.6446 Frc consts -- 0.6271 0.9885 1.5508 IR Inten -- 58.4007 41.8768 4.2544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 0.00 0.05 2 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 3 6 0.03 -0.02 0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 4 6 0.01 0.03 -0.01 -0.09 -0.03 -0.11 0.11 -0.07 0.35 5 6 0.00 0.02 -0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 6 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 0.06 0.07 0.15 7 1 -0.02 -0.02 0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 8 1 0.11 0.09 0.04 -0.31 -0.21 -0.08 -0.31 -0.19 -0.05 9 1 -0.02 -0.06 -0.02 0.25 0.13 0.34 0.19 0.05 0.26 10 6 0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 11 6 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 12 1 0.17 -0.13 0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 13 1 -0.17 0.06 -0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 14 1 -0.10 0.02 -0.32 0.12 0.05 0.37 0.03 0.07 0.06 15 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 16 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 17 8 0.12 -0.20 -0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 18 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 19 1 0.20 -0.04 0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 19 20 21 A A A Frequencies -- 819.6753 841.1278 860.3622 Red. masses -- 2.2642 3.9837 1.9126 Frc consts -- 0.8963 1.6606 0.8342 IR Inten -- 11.3729 4.9035 7.3396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.07 -0.15 0.00 0.19 -0.04 -0.02 -0.06 2 6 -0.11 -0.07 0.01 -0.03 0.16 -0.21 -0.08 -0.03 -0.03 3 6 -0.08 -0.08 0.02 0.08 -0.13 -0.11 0.01 0.13 0.01 4 6 0.07 -0.04 -0.06 -0.06 -0.07 0.04 -0.03 0.08 0.01 5 6 -0.02 0.08 0.00 0.07 0.04 -0.06 0.02 -0.10 -0.03 6 6 -0.06 0.13 0.10 -0.04 -0.13 -0.01 0.09 0.03 0.02 7 1 0.51 0.09 0.37 0.43 0.12 -0.16 0.51 0.01 0.13 8 1 0.48 -0.01 0.20 0.31 -0.09 0.41 0.39 0.10 0.11 9 1 -0.07 0.07 0.23 -0.04 -0.11 -0.09 0.34 0.06 0.12 10 6 0.12 -0.04 -0.04 -0.09 -0.03 0.02 -0.06 0.06 0.03 11 6 0.02 0.08 0.00 0.09 0.08 -0.03 -0.01 -0.11 -0.01 12 1 0.13 -0.03 0.01 -0.24 0.17 0.07 0.05 -0.08 -0.02 13 1 0.21 -0.01 -0.07 0.11 0.06 -0.05 -0.27 -0.02 0.07 14 1 0.04 -0.05 0.02 0.10 0.27 0.03 -0.01 0.15 0.05 15 1 0.16 0.15 -0.08 -0.03 0.03 0.04 -0.30 -0.22 0.07 16 16 0.00 -0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 -0.01 17 8 0.00 0.00 0.00 0.08 0.01 0.15 0.03 -0.02 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 19 1 -0.14 -0.10 0.04 0.03 -0.15 -0.08 0.22 0.17 0.02 22 23 24 A A A Frequencies -- 930.1230 947.8064 965.3953 Red. masses -- 1.7851 1.5815 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6557 4.3792 1.9417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 2 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 3 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 4 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 5 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 6 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 7 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 8 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 9 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 10 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 11 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 12 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 13 1 0.54 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 14 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 15 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 16 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 17 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 25 26 27 A A A Frequencies -- 1027.1630 1030.3364 1041.8039 Red. masses -- 3.5270 1.3595 1.3569 Frc consts -- 2.1925 0.8503 0.8677 IR Inten -- 105.3964 34.9840 108.5147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.07 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 3 6 0.29 -0.11 0.15 -0.01 0.00 0.00 -0.02 0.01 0.01 4 6 -0.01 0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 5 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 6 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 7 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 -0.01 -0.04 8 1 0.09 0.07 0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 9 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 0.03 -0.02 0.08 10 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 0.04 -0.02 0.15 11 6 0.03 -0.03 0.01 0.06 -0.02 0.15 0.02 0.00 0.04 12 1 -0.20 0.16 0.04 0.06 -0.04 0.20 -0.15 0.09 -0.63 13 1 0.18 0.06 -0.15 0.05 -0.04 0.20 -0.19 0.10 -0.62 14 1 -0.01 0.10 -0.05 -0.24 0.09 -0.61 -0.07 0.03 -0.19 15 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 -0.07 0.03 -0.19 16 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 18 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.52 0.07 -0.03 -0.02 0.00 0.00 -0.06 -0.03 0.11 28 29 30 A A A Frequencies -- 1069.4792 1076.7851 1086.2773 Red. masses -- 1.7441 4.2502 1.6092 Frc consts -- 1.1754 2.9035 1.1188 IR Inten -- 36.3163 180.2838 53.7761 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 -0.03 -0.04 0.02 0.02 0.03 -0.01 2 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 3 6 -0.03 0.05 0.13 0.00 0.04 0.06 -0.01 -0.01 -0.07 4 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 5 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 6 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.05 -0.02 7 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 8 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 9 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 10 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 11 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 12 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 13 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 14 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 15 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.05 -0.05 0.08 16 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 17 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 18 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 19 1 -0.24 -0.19 0.70 -0.15 -0.01 0.05 0.00 0.06 -0.26 31 32 33 A A A Frequencies -- 1115.4342 1146.6335 1192.3782 Red. masses -- 1.7660 1.1694 1.2258 Frc consts -- 1.2946 0.9059 1.0268 IR Inten -- 89.0341 2.0004 3.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 -0.02 -0.01 -0.01 3 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 0.08 0.03 0.05 4 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 0.01 0.04 -0.01 5 6 0.04 -0.02 0.02 -0.05 0.03 0.02 -0.04 0.02 0.02 6 6 -0.11 0.10 -0.12 0.06 0.02 0.01 0.01 -0.01 -0.01 7 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 0.01 0.06 0.09 8 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 0.03 -0.12 0.04 9 1 0.72 0.24 0.21 -0.27 -0.13 0.13 0.22 0.10 -0.12 10 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 11 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.01 -0.02 -0.01 12 1 0.04 -0.04 0.00 0.01 -0.01 0.00 -0.09 0.08 0.04 13 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.01 0.00 -0.01 14 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 15 1 0.13 0.07 0.02 -0.07 -0.04 0.02 -0.06 -0.04 0.02 16 16 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 0.01 -0.04 -0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 -0.85 -0.11 -0.36 34 35 36 A A A Frequencies -- 1198.3096 1230.0795 1262.9433 Red. masses -- 1.9574 2.0943 1.8215 Frc consts -- 1.6561 1.8670 1.7118 IR Inten -- 21.0091 8.1612 42.6318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 2 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 3 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 4 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 5 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 6 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 7 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 8 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 9 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 10 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 11 6 0.02 -0.05 -0.01 0.01 -0.03 -0.01 0.02 0.02 -0.01 12 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 13 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 14 1 0.00 0.11 0.01 0.00 0.00 0.00 0.04 0.29 0.04 15 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 16 16 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.03 0.02 0.01 -0.02 -0.01 0.01 -0.01 0.01 18 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 37 38 39 A A A Frequencies -- 1311.3462 1313.6674 1330.6750 Red. masses -- 2.1594 2.4568 1.2074 Frc consts -- 2.1879 2.4980 1.2596 IR Inten -- 13.8942 7.4015 18.6955 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 2 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 3 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 4 6 -0.03 -0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 5 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 6 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 7 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 8 1 0.07 -0.62 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 9 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 10 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 11 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 12 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 13 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 14 1 0.02 0.29 0.04 0.00 -0.25 -0.03 -0.01 0.57 0.08 15 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 16 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 40 41 42 A A A Frequencies -- 1350.2537 1734.2551 1790.7814 Red. masses -- 1.4371 8.5862 9.7844 Frc consts -- 1.5437 15.2153 18.4872 IR Inten -- 48.4921 12.5795 9.0867 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 3 6 0.01 -0.02 -0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 4 6 -0.01 0.11 0.02 -0.01 -0.01 0.00 -0.24 0.00 0.07 5 6 0.07 -0.09 -0.04 0.00 0.02 0.00 0.37 0.53 -0.08 6 6 -0.01 0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 7 1 0.00 -0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 8 1 -0.01 0.04 -0.01 -0.11 0.02 0.30 0.00 0.02 0.00 9 1 -0.16 -0.06 0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 10 6 -0.07 0.00 0.02 0.01 0.00 0.00 0.20 -0.05 -0.06 11 6 -0.05 -0.04 0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 12 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 13 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 14 1 -0.02 0.37 0.06 0.00 0.01 0.00 -0.26 0.01 0.10 15 1 0.47 0.17 -0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.15 -0.06 0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 43 44 45 A A A Frequencies -- 1805.0185 2706.4270 2719.9644 Red. masses -- 9.9160 1.0677 1.0706 Frc consts -- 19.0348 4.6078 4.6666 IR Inten -- 0.7785 56.3892 41.2727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 7 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 8 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 9 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 10 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 12 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 13 1 -0.09 0.26 0.07 0.03 -0.09 -0.02 0.01 -0.02 -0.01 14 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 15 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 46 47 48 A A A Frequencies -- 2723.7709 2728.9127 2756.4277 Red. masses -- 1.0942 1.0933 1.0730 Frc consts -- 4.7830 4.7972 4.8032 IR Inten -- 86.5604 70.7818 107.4670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 7 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.34 -0.22 8 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 9 1 -0.03 0.09 0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 10 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 12 1 0.55 0.43 -0.07 0.11 0.08 -0.01 0.00 0.00 0.00 13 1 -0.22 0.61 0.16 -0.05 0.13 0.04 0.00 0.01 0.00 14 1 -0.13 -0.01 0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 15 1 -0.03 0.11 0.03 0.17 -0.59 -0.14 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.10 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3543 2781.2611 2789.7501 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8100 4.8372 IR Inten -- 153.6163 176.1904 145.2664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 8 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 9 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 10 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 11 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 12 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 13 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 14 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 15 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.20 0.58 0.16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.946591841.391642088.98031 X 0.99940 0.01031 -0.03313 Y -0.01005 0.99992 0.00782 Z 0.03321 -0.00748 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66497 0.98010 0.86393 Zero-point vibrational energy 353088.3 (Joules/Mol) 84.39013 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.42 165.07 249.06 312.38 415.17 (Kelvin) 432.21 502.23 521.29 567.44 641.23 676.79 762.14 805.69 877.10 885.40 905.70 1006.54 1083.12 1179.33 1210.19 1237.87 1338.24 1363.68 1388.99 1477.86 1482.42 1498.92 1538.74 1549.25 1562.91 1604.86 1649.75 1715.56 1724.10 1769.81 1817.09 1886.73 1890.07 1914.54 1942.71 2495.20 2576.53 2597.02 3893.94 3913.42 3918.89 3926.29 3965.88 3990.23 4001.61 4013.82 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144079 Thermal correction to Enthalpy= 0.145023 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100396 Sum of electronic and thermal Energies= 0.109991 Sum of electronic and thermal Enthalpies= 0.110935 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.411 37.982 95.395 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.020 24.318 Vibration 1 0.597 1.973 4.410 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.482 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138794D-45 -45.857628 -105.591091 Total V=0 0.100160D+17 16.000692 36.842955 Vib (Bot) 0.221803D-59 -59.654033 -137.358487 Vib (Bot) 1 0.335957D+01 0.526283 1.211812 Vib (Bot) 2 0.178338D+01 0.251244 0.578511 Vib (Bot) 3 0.116300D+01 0.065578 0.150999 Vib (Bot) 4 0.912155D+00 -0.039931 -0.091945 Vib (Bot) 5 0.663239D+00 -0.178330 -0.410620 Vib (Bot) 6 0.632934D+00 -0.198642 -0.457389 Vib (Bot) 7 0.528873D+00 -0.276649 -0.637008 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453780D+00 -0.343154 -0.790142 Vib (Bot) 10 0.386126D+00 -0.413271 -0.951591 Vib (Bot) 11 0.358462D+00 -0.445557 -1.025932 Vib (Bot) 12 0.301996D+00 -0.519999 -1.197342 Vib (Bot) 13 0.277553D+00 -0.556654 -1.281742 Vib (Bot) 14 0.242517D+00 -0.615258 -1.416683 Vib (Bot) 15 0.238799D+00 -0.621968 -1.432135 Vib (V=0) 0.160062D+03 2.204288 5.075560 Vib (V=0) 1 0.389657D+01 0.590683 1.360097 Vib (V=0) 2 0.235215D+01 0.371464 0.855328 Vib (V=0) 3 0.176592D+01 0.246972 0.568673 Vib (V=0) 4 0.154021D+01 0.187579 0.431916 Vib (V=0) 5 0.133059D+01 0.124045 0.285625 Vib (V=0) 6 0.130660D+01 0.116143 0.267429 Vib (V=0) 7 0.122781D+01 0.089131 0.205231 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117522D+01 0.070118 0.161452 Vib (V=0) 10 0.113174D+01 0.053746 0.123755 Vib (V=0) 11 0.111522D+01 0.047360 0.109051 Vib (V=0) 12 0.108412D+01 0.035079 0.080773 Vib (V=0) 13 0.107187D+01 0.030142 0.069405 Vib (V=0) 14 0.105571D+01 0.023545 0.054214 Vib (V=0) 15 0.105410D+01 0.022881 0.052686 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730955D+06 5.863891 13.502107 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007296 0.000007396 -0.000008465 2 6 -0.000001648 0.000007189 0.000022989 3 6 0.000030584 -0.000020077 -0.000003246 4 6 -0.000027170 0.000011696 -0.000018655 5 6 -0.000005113 -0.000019320 0.000027565 6 6 -0.000007987 0.000007257 0.000010486 7 1 -0.000001628 -0.000001978 -0.000000290 8 1 0.000001690 -0.000003196 -0.000001761 9 1 0.000000207 0.000001274 0.000002925 10 6 -0.000021470 0.000015609 -0.000022391 11 6 0.000012283 -0.000009803 0.000020372 12 1 -0.000004463 -0.000010118 0.000010615 13 1 0.000009482 -0.000007044 0.000009722 14 1 -0.000007826 0.000003763 -0.000013152 15 1 0.000001658 0.000010215 -0.000015373 16 16 0.000034048 0.000010573 -0.000019346 17 8 -0.000011165 -0.000002819 0.000011650 18 8 -0.000009849 -0.000007868 0.000000319 19 1 0.000001068 0.000007250 -0.000013965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034048 RMS 0.000013248 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023403 RMS 0.000007125 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02933 Eigenvalues --- 0.03438 0.03847 0.04408 0.04494 0.04933 Eigenvalues --- 0.05572 0.05671 0.08166 0.08477 0.08556 Eigenvalues --- 0.08651 0.09525 0.09726 0.09957 0.10556 Eigenvalues --- 0.10639 0.10683 0.13684 0.14406 0.14873 Eigenvalues --- 0.15879 0.16370 0.19900 0.25077 0.25900 Eigenvalues --- 0.26171 0.26821 0.26903 0.27140 0.27829 Eigenvalues --- 0.28046 0.28222 0.30541 0.32661 0.34458 Eigenvalues --- 0.36099 0.43425 0.48656 0.64701 0.77175 Eigenvalues --- 0.78157 Angle between quadratic step and forces= 75.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059933 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53825 -0.00001 0.00000 -0.00001 -0.00001 2.53823 R2 2.82298 0.00000 0.00000 -0.00001 -0.00001 2.82298 R3 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R4 2.84932 0.00002 0.00000 0.00005 0.00005 2.84936 R5 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R6 2.89131 0.00002 0.00000 0.00004 0.00004 2.89135 R7 2.73378 -0.00001 0.00000 -0.00005 -0.00005 2.73373 R8 2.09377 0.00002 0.00000 0.00006 0.00006 2.09383 R9 2.80682 0.00002 0.00000 0.00010 0.00010 2.80692 R10 2.51879 0.00002 0.00000 0.00001 0.00001 2.51880 R11 2.84728 0.00001 0.00000 0.00000 0.00000 2.84728 R12 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R13 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 R14 3.55428 0.00002 0.00000 0.00016 0.00016 3.55444 R15 2.04383 0.00001 0.00000 0.00005 0.00005 2.04388 R16 2.04366 -0.00001 0.00000 -0.00007 -0.00007 2.04359 R17 2.04228 0.00001 0.00000 0.00005 0.00005 2.04233 R18 2.04059 -0.00002 0.00000 -0.00008 -0.00008 2.04051 R19 3.20683 -0.00001 0.00000 -0.00011 -0.00011 3.20672 R20 2.75198 -0.00001 0.00000 -0.00004 -0.00004 2.75194 A1 2.02697 0.00000 0.00000 0.00001 0.00001 2.02699 A2 2.18566 0.00000 0.00000 0.00002 0.00002 2.18568 A3 2.06986 0.00000 0.00000 -0.00003 -0.00003 2.06983 A4 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A5 2.19464 0.00000 0.00000 0.00003 0.00003 2.19467 A6 2.07903 0.00000 0.00000 -0.00001 -0.00001 2.07902 A7 1.89179 0.00000 0.00000 -0.00015 -0.00015 1.89165 A8 1.90227 -0.00001 0.00000 0.00008 0.00008 1.90235 A9 2.00653 0.00000 0.00000 0.00001 0.00001 2.00654 A10 1.85248 0.00001 0.00000 0.00009 0.00009 1.85256 A11 1.99791 0.00000 0.00000 0.00003 0.00003 1.99794 A12 1.80291 0.00000 0.00000 -0.00004 -0.00004 1.80287 A13 1.95378 -0.00001 0.00000 -0.00013 -0.00013 1.95365 A14 2.13642 0.00002 0.00000 0.00013 0.00013 2.13655 A15 2.19296 0.00000 0.00000 0.00000 0.00000 2.19296 A16 1.96575 0.00000 0.00000 0.00003 0.00003 1.96579 A17 2.17906 -0.00001 0.00000 -0.00008 -0.00008 2.17898 A18 2.13830 0.00001 0.00000 0.00005 0.00005 2.13835 A19 1.94051 0.00000 0.00000 0.00013 0.00013 1.94064 A20 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A21 1.82092 0.00000 0.00000 -0.00013 -0.00013 1.82079 A22 1.98306 0.00000 0.00000 -0.00001 -0.00001 1.98305 A23 1.79841 0.00000 0.00000 -0.00003 -0.00003 1.79838 A24 1.92650 0.00000 0.00000 0.00003 0.00003 1.92654 A25 2.15707 -0.00001 0.00000 -0.00011 -0.00011 2.15696 A26 2.15405 0.00000 0.00000 -0.00002 -0.00002 2.15403 A27 1.97206 0.00001 0.00000 0.00014 0.00014 1.97219 A28 2.15440 -0.00001 0.00000 -0.00014 -0.00014 2.15426 A29 2.15883 0.00000 0.00000 0.00001 0.00001 2.15884 A30 1.96994 0.00001 0.00000 0.00013 0.00013 1.97007 A31 1.68761 -0.00001 0.00000 -0.00012 -0.00012 1.68749 A32 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A33 1.94714 0.00001 0.00000 0.00022 0.00022 1.94737 A34 2.04339 0.00001 0.00000 0.00015 0.00014 2.04353 D1 0.00173 0.00000 0.00000 -0.00006 -0.00006 0.00167 D2 -3.10896 0.00000 0.00000 -0.00006 -0.00006 -3.10901 D3 3.10261 0.00000 0.00000 -0.00009 -0.00009 3.10252 D4 -0.00807 0.00000 0.00000 -0.00009 -0.00009 -0.00817 D5 -0.88478 0.00000 0.00000 0.00019 0.00019 -0.88459 D6 3.13892 0.00000 0.00000 0.00009 0.00009 3.13901 D7 1.04230 0.00000 0.00000 0.00014 0.00014 1.04244 D8 2.29469 0.00000 0.00000 0.00022 0.00022 2.29490 D9 0.03519 0.00000 0.00000 0.00012 0.00012 0.03532 D10 -2.06142 0.00000 0.00000 0.00017 0.00017 -2.06125 D11 0.91295 0.00001 0.00000 0.00024 0.00024 0.91319 D12 -1.09596 0.00000 0.00000 0.00017 0.00017 -1.09579 D13 -3.10969 0.00001 0.00000 0.00016 0.00016 -3.10953 D14 -2.25736 0.00001 0.00000 0.00024 0.00024 -2.25712 D15 2.01691 0.00000 0.00000 0.00018 0.00018 2.01709 D16 0.00318 0.00000 0.00000 0.00017 0.00017 0.00335 D17 -0.94651 0.00000 0.00000 -0.00060 -0.00060 -0.94712 D18 2.18763 0.00000 0.00000 -0.00073 -0.00073 2.18690 D19 1.09468 0.00000 0.00000 -0.00054 -0.00054 1.09414 D20 -2.05436 0.00000 0.00000 -0.00067 -0.00067 -2.05503 D21 3.07134 0.00000 0.00000 -0.00052 -0.00052 3.07082 D22 -0.07770 0.00000 0.00000 -0.00064 -0.00064 -0.07835 D23 0.92535 0.00000 0.00000 -0.00043 -0.00043 0.92492 D24 -1.10882 -0.00001 0.00000 -0.00034 -0.00034 -1.10916 D25 3.06662 -0.00001 0.00000 -0.00040 -0.00040 3.06622 D26 0.10802 0.00000 0.00000 0.00077 0.00077 0.10879 D27 -3.02137 0.00000 0.00000 0.00103 0.00103 -3.02035 D28 -3.02583 0.00000 0.00000 0.00090 0.00090 -3.02493 D29 0.12796 0.00000 0.00000 0.00116 0.00116 0.12912 D30 -3.13204 0.00000 0.00000 0.00017 0.00017 -3.13187 D31 0.01030 0.00000 0.00000 0.00020 0.00020 0.01050 D32 0.00105 0.00000 0.00000 0.00002 0.00002 0.00107 D33 -3.13979 0.00000 0.00000 0.00006 0.00006 -3.13974 D34 0.78962 0.00000 0.00000 -0.00058 -0.00058 0.78904 D35 3.04676 0.00000 0.00000 -0.00049 -0.00049 3.04627 D36 -1.15186 0.00000 0.00000 -0.00047 -0.00047 -1.15234 D37 -2.36385 0.00000 0.00000 -0.00083 -0.00083 -2.36468 D38 -0.10671 0.00000 0.00000 -0.00074 -0.00074 -0.10745 D39 1.97785 0.00000 0.00000 -0.00072 -0.00072 1.97713 D40 -0.00185 0.00000 0.00000 -0.00009 -0.00009 -0.00194 D41 -3.13554 0.00000 0.00000 -0.00016 -0.00016 -3.13570 D42 -3.13008 0.00000 0.00000 0.00019 0.00019 -3.12989 D43 0.01941 0.00000 0.00000 0.00012 0.00012 0.01953 D44 -1.00746 0.00000 0.00000 -0.00033 -0.00033 -1.00780 D45 0.99824 0.00000 0.00000 -0.00014 -0.00014 0.99809 D46 1.02116 0.00000 0.00000 -0.00025 -0.00025 1.02091 D47 3.02686 0.00000 0.00000 -0.00006 -0.00006 3.02680 D48 -3.13873 0.00000 0.00000 -0.00026 -0.00026 -3.13900 D49 -1.13304 0.00000 0.00000 -0.00007 -0.00007 -1.13311 D50 0.06780 0.00000 0.00000 0.00048 0.00048 0.06828 D51 -1.86753 0.00000 0.00000 0.00049 0.00049 -1.86703 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001842 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-2.950519D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|WM1415|15-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.7403119127,1.1429563343,1.1294914405|C,0.4 542395609,1.8213067141,0.0060407563|C,-0.0494082742,0.9795660263,-1.13 90574896|C,-1.219954048,0.1319315913,-0.6367777126|C,-0.8544397455,-0. 6637730554,0.5629654108|C,0.5217902461,-0.334007786,1.080113552|H,0.58 10593029,2.8839336544,-0.1388652056|H,1.1439091151,1.5775617106,2.0366 187162|H,0.7736148746,-0.8460030614,2.0259825432|C,-2.4142996215,0.141 2512173,-1.2284207333|C,-1.6336762457,-1.5869329062,1.1331881901|H,-3. 2568978642,-0.4432742314,-0.8847523232|H,-2.640804215,0.7347408008,-2. 1036422535|H,-2.6184728663,-1.8425369457,0.7687482691|H,-1.3509179537, -2.1512335291,2.009348143|S,1.648588172,-0.9252998564,-0.3049018452|O, 0.9852110897,0.0462175727,-1.5279436208|O,2.9969991667,-0.5001267718,0 .0440800006|H,-0.2544856265,1.5369878116,-2.074382778||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0340881|RMSD=6.849e-010|RMSF=1.325e-005|Zero Point=0.1344842|Thermal=0.1440787|Dipole=-1.4683429,-0.1736281,0.34861 48|DipoleDeriv=-0.1145847,0.0050446,-0.0043413,-0.1119387,0.2566033,-0 .0163769,-0.0228674,-0.1590969,-0.1265031,-0.4049735,0.0356167,-0.0518 875,0.0027273,-0.462605,-0.0239435,0.0250514,0.1578785,-0.2955432,0.81 69805,-0.143172,-0.0238789,-0.0577428,0.2341243,0.3597367,-0.3064398,0 .2720014,0.0532249,-0.1682054,0.0574,-0.0620369,0.0189172,0.0228956,-0 .1034289,-0.114618,-0.1043296,-0.0283319,0.4536432,-0.02036,0.0412951, 0.0211061,0.1304493,-0.0727454,0.3372056,0.0648084,0.0988387,-0.645912 4,-0.0479935,0.0486596,0.1430301,-0.565392,-0.0433658,0.064337,-0.0430 401,-0.5505716,0.1683326,0.0142321,-0.0192165,-0.0051197,0.3425164,-0. 0545139,-0.0381663,-0.0265409,0.1019175,0.1666778,0.0091087,0.0549226, 0.0213201,0.0943294,0.0967601,0.0413682,0.0703386,0.2564363,0.098081,- 0.0069676,0.0522002,-0.0039961,0.1517546,-0.0879852,0.0002775,-0.02833 99,0.2722547,-0.4544832,0.0224796,-0.0550204,-0.0138239,-0.3842188,0.0 116947,0.0046824,0.030024,-0.3947835,-0.5449003,-0.0479702,0.0556658,- 0.0814514,-0.5277842,0.0822115,-0.0037663,0.021318,-0.4715038,0.263649 5,-0.0109156,0.0337859,0.0740411,0.1497651,0.0791324,-0.0652241,0.0429 332,0.1106237,0.1599443,-0.0285957,0.0292564,-0.0819246,0.1956765,-0.0 666826,0.1037002,-0.0476569,0.2639763,0.2628617,0.0948641,-0.0879944,0 .0180094,0.1846675,0.0202066,0.0224926,0.0754741,0.1113287,0.1256986,- 0.0522225,0.0275298,0.0199145,0.2300009,-0.0687419,-0.0539723,-0.09124 86,0.2759407,2.0375129,-0.5424466,0.0884197,0.1150918,1.0788755,-0.114 8256,0.2690634,-0.1114649,1.3123684,-0.9828634,0.2616214,-0.2046991,0. 360608,-0.6970305,0.0835637,-0.0307259,-0.0483833,-0.6527649,-1.248404 7,0.3760115,0.0801506,-0.4557814,-0.5161624,-0.0327234,-0.2769199,0.05 70866,-0.5607722,0.0109545,0.0242382,-0.002765,0.0169947,0.081562,-0.0 479994,0.044536,-0.1317888,0.2238668|Polar=116.7294368,0.0040915,77.60 92374,10.8689405,-26.1811961,88.5588156|HyperPolar=-165.1878735,-115.5 934347,-36.8371283,116.6792063,-41.7657986,-9.5133711,22.7143653,46.94 82272,-50.9661295,4.6766792|PG=C01 [X(C8H8O2S1)]|NImag=0||0.22093158,0 .01080326,0.56502062,0.18057934,-0.14506863,0.71748039,-0.08382254,0.0 4665499,-0.09100526,0.20950967,0.05766285,-0.19217190,0.22622152,0.009 27671,0.61068247,-0.09626159,0.19704492,-0.41865216,0.15150065,-0.1693 0965,0.68056548,-0.00041556,-0.00451720,-0.01889876,-0.08068808,-0.035 43025,-0.04789036,0.40553221,0.00051698,0.02167392,-0.00781246,-0.0280 1512,-0.10460303,-0.04775806,0.02393734,0.42572822,-0.02023775,0.00175 070,-0.05565528,-0.04500956,-0.07392970,-0.14338692,0.03997253,-0.0368 5569,0.51345858,-0.00300086,-0.00108044,-0.00349625,-0.01693980,-0.023 16484,-0.00826786,-0.11824875,-0.06451617,0.03526427,0.82260914,-0.001 65048,-0.00120439,-0.00101365,-0.02279088,-0.01871650,-0.00900053,-0.0 6080477,-0.10326777,0.03057946,0.06453273,0.31074552,-0.00396471,-0.00 228487,-0.00316307,-0.01330655,-0.01117236,0.00461917,0.03179688,0.028 53733,-0.07128141,0.24138369,-0.15281174,0.48077025,-0.01311189,-0.024 60043,-0.00373033,-0.00156362,-0.00210729,0.00005352,0.00603294,-0.013 79874,0.01375682,-0.06563219,0.03041435,-0.03702449,0.59907473,-0.0293 4153,-0.02113712,-0.00886996,-0.00299801,-0.00451823,0.00092930,-0.009 03269,-0.01599206,0.02453417,0.02218121,-0.11294035,0.06844640,0.26544 927,0.54357979,-0.00636428,-0.01209381,0.00308548,-0.00060742,0.001919 56,-0.00217971,0.01246828,0.02318513,-0.01665883,-0.02771879,0.0742016 7,-0.17596559,-0.02432951,-0.27820049,0.46947326,-0.05930606,-0.030216 85,-0.00583761,0.00824628,0.00413395,-0.00161863,-0.00921079,0.0027747 7,0.00208032,-0.01961057,0.00391711,-0.02342588,-0.18495031,-0.0259820 2,-0.04669267,0.39624343,-0.02600572,-0.22636341,-0.02377337,0.0051713 5,-0.04906473,0.03590726,0.00375397,-0.00953266,-0.00412081,0.00936595 ,0.00629657,0.00811372,-0.02938432,-0.06056531,-0.00780199,0.05404391, 0.47093736,-0.00208636,0.01158466,-0.05801984,0.00334291,0.02934302,0. 00303312,0.00197908,-0.00116067,-0.01263416,-0.02851002,0.00542624,-0. 01721251,-0.06375893,-0.01341547,-0.07448422,0.09401866,-0.07367635,0. 39783922,0.00555664,0.00552065,-0.00225935,-0.04217987,-0.02132122,0.0 0609278,0.00528686,-0.01211893,-0.00458072,-0.00047806,-0.00059780,0.0 0017082,-0.00002378,0.00080345,0.00015819,0.00630270,-0.00077306,-0.00 303275,0.02812189,0.00070137,-0.02545682,0.01661598,-0.02096155,-0.218 62561,0.02471410,-0.00785336,-0.02315313,-0.00865734,-0.00009633,-0.00 033543,-0.00065000,-0.00018183,0.00002141,-0.00024162,-0.00083199,0.00 074055,0.00155611,0.02852712,0.26671381,-0.00011996,0.02935552,-0.0087 3050,0.00508998,0.02437927,-0.03793038,-0.00672089,-0.02028320,-0.0001 8079,-0.00053811,-0.00066175,-0.00167132,-0.00012681,-0.00025249,-0.00 017816,-0.00280509,0.00197773,-0.00104600,0.00440434,-0.03317754,0.051 50841,-0.06728398,-0.02522473,-0.05707963,0.00141516,-0.00074260,-0.01 153236,0.00732937,-0.00142793,-0.00320456,0.00000220,0.00047005,0.0007 1159,-0.00009374,0.00036064,-0.00023895,0.00375342,-0.00920951,-0.0068 4949,-0.00164842,0.00065544,0.00054746,0.05679648,-0.02635978,-0.06335 459,-0.06401557,0.00447295,0.00712391,0.01143214,-0.00083258,-0.001306 26,0.00124797,-0.00000668,-0.00000808,0.00011664,0.00066028,-0.0018943 9,0.00004821,-0.01287932,-0.02487619,-0.02152487,0.00051071,0.00052682 ,0.00038242,0.03569527,0.08462541,-0.05587687,-0.06441843,-0.16632285, -0.01514532,-0.00200942,-0.03590379,-0.00331171,0.00083478,-0.00144689 ,0.00006096,0.00002576,0.00004586,-0.00014570,-0.00016667,0.00004270,- 0.00449681,-0.00734382,-0.00130964,0.00059797,0.00067844,-0.00044516,0 .07770710,0.07216003,0.20481694,0.00399382,-0.00037331,0.00061694,0.00 055470,-0.00060333,-0.00023280,-0.00009223,0.00017963,-0.00024474,-0.0 0235346,-0.00073123,-0.00110441,-0.01558700,0.00756001,-0.02643821,-0. 04307409,0.01691253,-0.03239112,-0.00002537,-0.00000891,0.00006634,0.0 0025806,-0.00034273,0.00019808,0.05699576,0.00309634,-0.02841675,0.023 80949,-0.00087462,-0.00302971,-0.00031861,0.00016143,0.00019386,0.0004 9001,-0.00090640,0.00012956,-0.00015762,0.00149127,0.00508126,-0.00086 307,0.01816105,-0.07132350,0.06886291,0.00020390,-0.00031987,0.0003559 2,0.00001083,-0.00057992,0.00016046,-0.01997976,0.09457074,-0.00018694 ,0.01143783,-0.00078042,-0.00033561,-0.00078814,0.00022835,-0.00036529 ,-0.00013957,0.00044436,-0.00055881,0.00012302,0.00002357,-0.01622040, 0.00356822,-0.01312610,-0.03697439,0.07341147,-0.16659453,0.00003051,0 .00009014,0.00011189,0.00017950,-0.00031281,0.00086772,0.04651942,-0.0 8859990,0.20497715,0.00012173,-0.00012054,0.00001302,-0.00157312,-0.00 115554,0.00099629,-0.04258547,-0.01401086,-0.00546352,-0.49783719,-0.0 0104287,-0.21271390,-0.01409382,0.01565750,-0.02903071,0.00015966,0.00 022158,-0.00070678,0.00000454,0.00007039,-0.00037308,0.00019773,0.0001 1790,0.00010140,-0.00011348,-0.00007226,0.00010768,0.75150389,-0.00009 793,-0.00041437,-0.00007442,-0.00149236,-0.00052781,0.00004162,-0.0173 3868,0.00017394,-0.00359263,0.00179425,-0.06051344,0.00627243,0.014064 60,0.00059397,0.01157589,0.00111927,-0.00038744,0.00172752,0.00019971, -0.00015926,-0.00016040,0.00009821,0.00008346,0.00003662,0.00030487,0. 00001994,0.00001833,0.05941711,0.25453591,0.00009081,0.00038599,0.0000 4271,0.00068324,0.00041059,0.00009428,-0.00092032,-0.00044439,0.007469 51,-0.21521790,0.00498170,-0.16682896,-0.02703682,0.01358008,-0.025133 27,-0.00194943,0.00150147,-0.00171259,0.00001371,0.00012159,0.00012676 ,0.00000191,-0.00006204,-0.00001457,-0.00037927,-0.00010590,-0.0000452 6,0.22458308,-0.13256896,0.40838619,-0.00202496,0.00150055,-0.00129136 ,0.00087306,-0.00040611,0.00071451,-0.00203054,0.00006057,-0.00083240, 0.00976957,-0.00560468,0.00982871,-0.24341535,-0.21265336,0.12691616,- 0.04074309,-0.03028964,0.00554215,0.00006482,0.00025636,0.00002463,0.0 0008309,-0.00038414,0.00014914,-0.00128699,-0.00037110,-0.00021310,-0. 00187838,0.00139903,-0.00314227,0.52263221,-0.00031093,0.00042447,-0.0 0053456,0.00003549,-0.00009398,0.00028537,0.00101913,-0.00065891,0.001 00758,-0.00463978,-0.02320362,0.03037534,-0.21474020,-0.31206431,0.158 44312,-0.02725355,-0.00805457,0.00155185,0.00008299,0.00012160,-0.0000 4533,0.00011835,-0.00005173,0.00010364,-0.00025644,-0.00047581,-0.0001 3886,-0.00221095,-0.00117995,0.00114451,0.25655629,0.48270261,-0.00088 410,0.00008869,0.00013834,0.00038938,-0.00009392,0.00042327,-0.0023193 6,0.00100309,-0.00193896,0.00842423,0.03039573,-0.02503153,0.13027820, 0.15969045,-0.15818816,-0.00158894,-0.00245583,0.00845879,0.,0.0000318 9,0.00005168,0.00007566,-0.00007175,-0.00021636,-0.00036133,-0.0000310 5,-0.00042691,0.00100057,0.00313756,-0.00188265,-0.03666846,-0.2506404 5,0.40202345,-0.00000398,-0.00005111,0.00003345,-0.00029442,-0.0002361 4,0.00009126,-0.00189075,-0.00193782,-0.00226806,-0.03929922,-0.017902 71,0.00113019,-0.00150299,0.00118481,-0.00036586,0.00035889,-0.0001300 1,0.00026658,-0.00001653,-0.00010295,-0.00003582,-0.00000585,-0.000031 99,-0.00004708,0.00003881,0.00002182,-0.00005388,-0.14874984,-0.077797 13,0.04836238,-0.00056178,-0.00003904,-0.00016669,0.18784622,0.0000622 6,0.00026463,-0.00005576,0.00117617,0.00047926,-0.00007545,-0.00165363 ,0.00472577,0.00374387,-0.00879603,0.00292211,-0.00051993,0.00087462,- 0.00150916,-0.00206454,-0.00002443,-0.00018898,-0.00000041,-0.00004376 ,0.00001720,0.00013956,-0.00011335,-0.00004817,-0.00002770,0.00001187, 0.00003276,-0.00000234,-0.07894077,-0.09508799,0.02956491,0.00009086,- 0.00040876,0.00035537,0.09998201,0.09423676,0.00005627,0.00005748,-0.0 0001742,0.00046648,0.00020521,-0.00000653,-0.00126323,0.00411916,0.001 96393,-0.01101872,-0.00494574,0.00671302,0.00002338,-0.00222174,-0.001 15519,0.00015436,0.00002076,-0.00009846,-0.00000260,0.00004198,0.00002 009,-0.00003514,0.00003142,0.00001832,-0.00001454,0.00000373,0.0000209 4,0.05040048,0.03021228,-0.05685084,-0.00017122,0.00022454,-0.00048807 ,-0.04823660,-0.04461719,0.05588699,0.00003392,0.00015915,0.00001961,0 .00028143,0.00011648,0.00009235,-0.00168706,0.00097664,-0.00019741,-0. 01458754,0.01509674,-0.02970740,-0.00131594,-0.00218260,-0.00217951,-0 .00035711,0.00027498,-0.00026590,-0.00001616,-0.00001970,0.00003626,-0 .00002082,-0.00003573,-0.00003677,-0.00007899,-0.00000402,-0.00003991, -0.04197261,0.02178988,-0.02820382,0.00007653,-0.00009308,0.00031689,0 .00290390,-0.01117368,0.01154149,0.05725675,-0.00004983,-0.00006938,0. 00003006,-0.00048354,-0.00044978,0.00007531,0.00084001,-0.00128461,-0. 00202740,0.00531537,0.00276184,0.00761343,-0.00165990,0.00478188,0.004 43626,-0.00002648,-0.00024768,-0.00017399,-0.00007292,0.00009507,-0.00 012077,0.00004050,0.00001557,0.00001801,0.00001508,0.00000519,0.000027 30,0.02366070,-0.09669031,0.08251886,0.00007053,0.00004824,-0.00042981 ,-0.00360282,-0.00548903,0.01647070,-0.02438308,0.09680252,0.00001225, -0.00001301,0.00002975,0.00010292,0.00005808,-0.00015802,-0.00118514,- 0.00202086,-0.00069729,-0.01743666,0.01223181,-0.01738712,-0.00297412, 0.00422987,0.00222050,0.00042793,-0.00015360,-0.00015120,-0.00005522,- 0.00009557,0.00006452,-0.00005539,-0.00003570,-0.00003590,-0.00001870, -0.00000005,-0.00003306,-0.03058732,0.08169365,-0.16184601,0.00003480, -0.00039710,0.00006702,0.00189401,0.01280560,-0.00688645,0.04864824,-0 .10822664,0.18499229,-0.00052892,-0.00032242,0.00000533,-0.00009906,0. 00015697,-0.00008406,0.00004744,0.00005787,-0.00016906,-0.00089326,0.0 0032229,0.00159057,-0.02873958,-0.01908172,-0.00142899,0.00133037,-0.0 0304035,-0.00095219,0.00003105,-0.00007550,-0.00001384,0.00000319,-0.0 0004918,-0.00008091,-0.00002643,0.00000981,-0.00010700,-0.00029424,-0. 00005194,-0.00009832,-0.19342550,-0.03842663,-0.05734514,0.00055820,0. 00016259,-0.00002212,0.00002406,-0.00028601,0.00014703,0.23072024,0.00 058020,0.00052128,0.00003785,0.00023058,0.00001810,0.00013605,-0.00049 865,0.00018179,0.00003314,0.00060417,-0.00232316,-0.00107428,-0.027575 84,-0.00839542,-0.00163035,-0.00346804,0.00247299,0.00378648,-0.000061 59,-0.00001475,0.00003124,-0.00003966,0.00006364,-0.00001936,0.0001266 5,0.00002375,0.00009162,-0.00019077,-0.00057773,0.00042736,-0.03750947 ,-0.04762841,-0.01776377,0.00042465,0.00006308,0.00031391,0.00000536,0 .00015474,0.00019382,0.06105714,0.04916204,0.00082534,0.00026646,0.000 19338,-0.00002624,0.00006432,-0.00000246,0.00024584,0.00024792,0.00012 193,0.00126940,-0.00129162,-0.00114592,0.00955143,0.00397884,0.0068945 8,-0.00092428,0.00408042,0.00219369,-0.00005130,-0.00003588,0.00000228 ,-0.00003715,0.00013644,-0.00001574,-0.00004240,0.00002905,-0.00006031 ,0.00006420,0.00033355,-0.00049784,-0.05915315,-0.01870445,-0.05902636 ,-0.00022990,0.00020876,-0.00011273,-0.00012893,0.00006884,0.00020290, 0.06938813,0.00856598,0.05864297,0.00014101,-0.00003757,-0.00002076,-0 .00008065,0.00004008,-0.00001521,0.00030365,-0.00002906,0.00013362,0.0 0044410,-0.00328590,-0.00178465,0.00537014,-0.01211686,0.01424251,-0.0 0102308,0.00068134,0.00082324,0.00001449,-0.00001917,-0.00001246,0.000 02299,0.00000951,0.00002687,-0.00066012,-0.00061445,0.00001457,0.00002 603,0.00009268,0.00011448,-0.04914359,0.03001296,-0.04194340,-0.000023 54,-0.00023382,0.00001982,-0.00005740,0.00026912,0.00006008,-0.0086335 3,0.00681345,-0.01988744,0.05375137,-0.00017367,-0.00024921,0.00008258 ,-0.00005080,0.00008676,-0.00014241,0.00013176,-0.00030814,0.00035116, -0.00367854,0.00294162,0.00440420,-0.00330710,-0.01802058,0.02705786,0 .00138057,-0.00210879,-0.00121633,-0.00000786,-0.00005718,-0.00000209, -0.00005833,-0.00001160,-0.00002003,-0.00069556,-0.00001322,-0.0001549 2,-0.00004460,0.00009103,-0.00048327,0.02824652,-0.08868973,0.07699412 ,0.00004981,0.00023669,0.00014262,0.00011379,-0.00038799,-0.00015102,- 0.00061430,0.00645482,0.00202852,-0.02141930,0.09983302,-0.00040474,-0 .00012594,-0.00014652,-0.00008810,-0.00017350,-0.00006576,0.00011045,- 0.00007444,-0.00017503,-0.00122566,0.00447575,0.00232573,0.00288673,0. 02134485,-0.01631061,0.00073885,-0.00131457,-0.00163984,0.00003119,0.0 0005829,-0.00000875,0.00001928,-0.00007139,0.00014877,0.00005790,-0.00 006376,0.00051689,0.00025581,-0.00020366,0.00003530,-0.03957244,0.0782 8008,-0.16302064,-0.00024472,0.00001395,0.00022563,0.00007944,-0.00012 777,-0.00036572,-0.01102772,0.00703976,-0.00756257,0.04775162,-0.10904 662,0.18613107,-0.00180058,0.01673705,0.00645279,-0.00058891,-0.001794 90,0.00010899,-0.01711743,0.02231662,-0.00927405,-0.00246860,0.0003277 4,-0.00104309,-0.03567241,0.00034863,0.00926004,-0.04249687,0.02319544 ,0.02726025,0.00081925,0.00078899,-0.00025501,0.00105248,0.00015920,0. 00094243,0.00364936,-0.00241410,0.00838174,0.00132389,-0.00009863,0.00 078542,0.00073648,0.00256697,-0.00074533,-0.00070319,-0.00024494,0.000 24121,-0.00023881,0.00045686,-0.00071083,-0.00083198,-0.00084213,-0.00 078958,0.00020992,-0.00069530,0.00125471,0.51600805,0.01241994,-0.0135 7396,-0.01794693,0.00096383,-0.00293421,0.00632474,0.02599820,-0.03555 762,0.01626676,-0.00179407,0.00154389,0.00121398,0.00002400,0.00315224 ,-0.00119947,0.02171413,-0.05345233,-0.02811765,0.00004181,-0.00007063 ,0.00028646,-0.00023894,-0.00161967,-0.00066517,-0.00211137,0.00463602 ,0.00315696,-0.00054194,-0.00099602,0.00066358,0.00038656,-0.00107530, -0.00002001,0.00004353,0.00001064,-0.00030885,0.00009293,0.00014246,0. 00011442,-0.00021083,0.00004466,-0.00006049,-0.00046566,0.00024435,0.0 0028781,0.01600348,0.23589339,0.00569902,-0.03027342,-0.00524393,-0.00 280362,-0.00097480,-0.01121320,-0.02352924,0.03261178,0.01686172,0.002 76280,-0.00379666,-0.00115007,0.01595939,0.00301679,0.00518557,0.01469 538,-0.02015168,-0.05736632,0.00000153,-0.00069426,-0.00040992,0.00170 452,-0.00019074,-0.00044398,0.01264896,-0.00203455,-0.02393013,0.00084 175,0.00130917,-0.00191241,-0.00297504,-0.00097542,-0.00175465,-0.0001 8092,0.00028411,0.00078085,-0.00038441,-0.00003022,-0.00007263,0.00038 829,-0.00032195,0.00028775,0.00049224,0.00039215,0.00002202,0.08791814 ,0.03024456,0.21034362,0.00153428,0.00851140,-0.00446489,0.00682013,0. 01317561,0.01971059,-0.11616725,0.07274666,0.03111324,-0.05065978,0.01 269540,0.02109846,-0.00427902,-0.00077543,-0.00240337,0.01058546,-0.01 175602,-0.00114949,-0.00152963,0.00009303,0.00107629,-0.00108313,-0.00 042359,0.00006410,-0.00069802,0.00050899,0.00136557,-0.00271225,-0.002 57916,0.00209019,0.00163434,-0.00048265,0.00131689,0.00094020,-0.00129 565,-0.00210584,0.00026802,0.00028315,0.00136115,-0.00002443,0.0003235 5,-0.00027066,-0.00037371,0.00012725,-0.00009621,-0.03843858,0.0337525 9,-0.02187280,0.22525129,-0.00140241,-0.01094199,0.00343461,0.01185822 ,-0.03018888,-0.03794018,0.06874282,-0.08398067,-0.02202707,0.01151326 ,0.00628199,-0.00438386,0.00297528,0.00040774,0.00305361,-0.00732359,0 .01466749,0.01030818,-0.00034264,-0.00036153,-0.00145761,-0.00003937,0 .00087214,0.00086100,0.00039594,-0.00040520,-0.00109233,-0.00032368,0. 00123686,-0.00169843,-0.00108905,0.00059527,-0.00051976,-0.00002779,-0 .00013934,0.00022986,-0.00030459,-0.00025361,-0.00025082,0.00019131,-0 .00029123,-0.00001082,0.00026597,-0.00004395,-0.00010865,0.04006549,-0 .06564180,0.03269672,-0.15060555,0.18329379,0.00000952,0.00458402,-0.0 0372868,0.01662955,-0.02671236,-0.01051398,0.04549907,-0.04454662,-0.0 7496583,0.01909064,-0.00237356,-0.00254525,-0.00083953,-0.00007857,-0. 00242200,0.00239520,0.00885744,-0.02377859,-0.00144693,0.00007451,-0.0 0109678,-0.00133631,0.00042510,0.00092524,0.00242722,-0.00180807,-0.00 140095,0.00051798,0.00016877,0.00063243,0.00091099,0.00042209,0.000536 58,-0.00003354,0.00014567,0.00015398,0.00023755,0.00004395,-0.00040736 ,-0.00029902,-0.00004055,-0.00024667,0.00003385,-0.00033843,0.00016815 ,-0.03444144,0.03188914,-0.08942881,-0.02748632,0.00615326,0.21119536, -0.00130435,-0.00256738,0.00111351,-0.00002373,0.00144924,-0.00056194, 0.00213108,-0.00046049,-0.00515938,-0.00034509,0.00007458,-0.00039486, 0.00176852,0.00200242,0.00436216,-0.02681672,-0.00234149,0.00649625,-0 .00038949,-0.00091361,0.00001468,-0.00052504,-0.00038416,-0.00065528,- 0.00136344,0.00150451,-0.00167059,-0.00061854,-0.00008108,-0.00033521, -0.00164017,-0.00154078,-0.00036307,0.00030854,0.00014665,-0.00001358, 0.00015450,-0.00010433,0.00036253,0.00071693,-0.00005929,0.00019023,-0 .00020111,0.00074949,-0.00049053,-0.38276344,-0.11031608,-0.09289589,- 0.01585944,0.00254563,-0.00624528,0.42769825,0.00058515,-0.00297334,0. 00036727,0.00103307,0.00043103,-0.00137533,-0.00001018,0.00128103,-0.0 0219404,0.00014964,0.00011975,-0.00012831,0.00264100,0.00000492,-0.000 27582,0.00102952,0.01019356,0.00521846,-0.00040279,-0.00012523,0.00003 749,-0.00039915,0.00011549,-0.00002012,-0.00047783,-0.00003106,-0.0006 2759,-0.00017613,0.00018541,-0.00016783,-0.00037010,-0.00021879,0.0001 7185,0.00013322,0.00000432,-0.00004098,0.00003504,-0.00011931,0.000127 04,0.00018979,0.00006801,0.00009032,0.00005299,0.00004688,-0.00021322, -0.11842334,-0.06781920,-0.04022568,0.00546465,0.00668472,0.00800174,0 .10980272,0.05170849,0.00004081,-0.00100839,0.00093389,0.00032379,0.00 025323,0.00060540,0.00104925,-0.00301364,-0.00241000,-0.00050084,0.000 44213,0.00006301,0.00306470,-0.00051213,-0.00117154,0.01203212,0.00667 948,0.00418393,0.00010353,-0.00007903,-0.00010248,-0.00053661,0.000183 14,-0.00035966,-0.00135691,0.00027836,-0.00068460,-0.00022689,-0.00009 935,0.00016075,0.00005694,-0.00037623,0.00035623,0.00006734,-0.0000318 3,-0.00008351,0.00007207,-0.00001294,0.00003080,0.00007585,0.00018166, 0.00012919,-0.00008463,0.00006626,-0.00025288,-0.09467376,-0.04074633, -0.03958301,-0.01441680,0.00702301,-0.00714994,0.09501578,0.03066928,0 .04514402,0.00029083,-0.00077531,-0.00074973,0.00015338,0.00095024,-0. 01289658,-0.03652988,0.01274846,-0.02567934,-0.00047008,-0.01343926,0. 01675910,-0.00226487,-0.00138322,0.00039121,0.00060775,-0.00069085,-0. 00002554,0.00010475,-0.00002771,-0.00025871,-0.00025317,0.00010409,-0. 00005155,-0.00013079,0.00006668,0.00012702,-0.00090907,-0.00074297,0.0 0055826,0.00028018,-0.00039810,0.00058376,0.00009744,0.00001273,-0.000 01996,-0.00066646,-0.00028244,-0.00002769,0.00006545,0.00007951,0.0000 0629,-0.00008678,-0.00005395,-0.00003588,-0.00067697,0.00423895,0.0015 2844,-0.01520898,0.02290388,-0.01562256,-0.00092764,-0.00085756,-0.000 10558,0.05652483,-0.00103603,-0.00157828,-0.00143378,-0.00320677,0.006 10256,-0.01097038,0.01338779,-0.07431316,0.07339928,-0.00677737,-0.011 23081,0.01808959,-0.00123926,-0.00058670,0.00044950,-0.00026755,0.0008 5736,-0.00008047,-0.00014754,0.00044305,-0.00078460,0.00004438,0.00032 408,-0.00018806,0.00007379,-0.00009812,-0.00006845,-0.00031428,-0.0003 8599,0.00023008,0.00011081,-0.00008854,0.00015794,0.00001954,-0.000122 01,0.00006093,-0.00046466,0.00018459,-0.00010965,0.00001109,0.00000180 ,0.00000370,-0.00001659,-0.00004435,0.00002319,0.00154754,-0.00292596, -0.00088517,0.02023534,-0.02179148,0.01513249,0.00049289,0.00044263,0. 00010314,-0.02245328,0.10480930,-0.00092600,-0.00126911,-0.00144339,-0 .01020143,0.00230890,-0.02955625,-0.02671817,0.07356980,-0.15888845,0. 00623386,0.01301191,-0.01117830,0.00061265,0.00039802,0.00007131,-0.00 022862,0.00024154,0.00033846,-0.00017553,-0.00035176,-0.00008560,-0.00 004117,0.00012142,-0.00035113,0.00004963,-0.00000737,-0.00010861,0.000 21992,0.00017242,-0.00022329,-0.00015867,-0.00002552,-0.00008141,0.000 01778,0.00013325,-0.00008456,0.00010001,-0.00015285,0.00043329,0.00003 321,0.00001118,0.00000211,0.00003567,0.00003592,-0.00002503,-0.0006739 0,-0.00138163,-0.00097177,-0.00492875,0.00572808,0.00407395,0.00123041 ,0.00058523,0.00019000,0.03551920,-0.09312931,0.19788843||-0.00000730, -0.00000740,0.00000846,0.00000165,-0.00000719,-0.00002299,-0.00003058, 0.00002008,0.00000325,0.00002717,-0.00001170,0.00001866,0.00000511,0.0 0001932,-0.00002756,0.00000799,-0.00000726,-0.00001049,0.00000163,0.00 000198,0.00000029,-0.00000169,0.00000320,0.00000176,-0.00000021,-0.000 00127,-0.00000293,0.00002147,-0.00001561,0.00002239,-0.00001228,0.0000 0980,-0.00002037,0.00000446,0.00001012,-0.00001061,-0.00000948,0.00000 704,-0.00000972,0.00000783,-0.00000376,0.00001315,-0.00000166,-0.00001 022,0.00001537,-0.00003405,-0.00001057,0.00001935,0.00001117,0.0000028 2,-0.00001165,0.00000985,0.00000787,-0.00000032,-0.00000107,-0.0000072 5,0.00001396|||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:49:55 2017.