Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1156. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\Exercise 3\DA_pdt_opt_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.16662 -1.20822 0.00026 C -2.79382 -1.20822 0.00026 C -2.07188 0.0169 0.00026 C -2.78975 1.24076 0.00063 C -4.21117 1.21139 0.00079 C -4.88267 0.01341 0.0005 H -4.72735 -2.15457 0.00018 H -2.22903 -2.15255 0.00004 H -4.75841 2.16585 0.00087 H -5.98231 -0.01295 0.0006 O -0.69414 2.46556 0.00048 S 0.02187 1.24366 0.00002 O 1.49104 1.27902 0.00456 C -2.067 2.46549 0.00075 H -1.70049 3.35961 -0.45872 H -3.01283 2.66266 0.46056 C -0.65015 0.04644 0. H -0.31766 -0.47443 0.87353 H -0.31512 -0.47238 -0.87377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,8) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,17) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,14) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.1 estimate D2E/DX2 ! ! R13 R(11,12) 1.4162 estimate D2E/DX2 ! ! R14 R(11,14) 1.3729 estimate D2E/DX2 ! ! R15 R(12,13) 1.4696 estimate D2E/DX2 ! ! R16 R(12,17) 1.3729 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,17) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,14) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,9) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.6457 estimate D2E/DX2 ! ! A19 A(12,11,14) 120.3669 estimate D2E/DX2 ! ! A20 A(11,12,13) 118.9909 estimate D2E/DX2 ! ! A21 A(11,12,17) 120.3239 estimate D2E/DX2 ! ! A22 A(13,12,17) 120.6848 estimate D2E/DX2 ! ! A23 A(4,14,11) 120.5491 estimate D2E/DX2 ! ! A24 A(4,14,15) 153.3437 estimate D2E/DX2 ! ! A25 A(4,14,16) 73.1109 estimate D2E/DX2 ! ! A26 A(11,14,15) 69.9608 estimate D2E/DX2 ! ! A27 A(11,14,16) 152.1323 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(3,17,12) 120.4968 estimate D2E/DX2 ! ! A30 A(3,17,18) 107.4821 estimate D2E/DX2 ! ! A31 A(3,17,19) 107.6453 estimate D2E/DX2 ! ! A32 A(12,17,18) 105.8059 estimate D2E/DX2 ! ! A33 A(12,17,19) 105.6386 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -179.9875 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 179.9947 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(17,3,4,14) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,17,12) -179.9995 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -58.8738 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 58.9604 estimate D2E/DX2 ! ! D20 D(4,3,17,12) -0.0042 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 121.1216 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -121.0443 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9878 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(14,4,5,9) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,14,11) 0.0014 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 106.7888 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -153.3268 estimate D2E/DX2 ! ! D30 D(5,4,14,11) -179.9942 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -73.2069 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 26.6776 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.999 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.0156 estimate D2E/DX2 ! ! D37 D(14,11,12,13) -179.7849 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -0.0078 estimate D2E/DX2 ! ! D39 D(12,11,14,4) 0.0027 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -152.7908 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 113.2384 estimate D2E/DX2 ! ! D42 D(11,12,17,3) 0.0084 estimate D2E/DX2 ! ! D43 D(11,12,17,18) -121.934 estimate D2E/DX2 ! ! D44 D(11,12,17,19) 122.0263 estimate D2E/DX2 ! ! D45 D(13,12,17,3) 179.7818 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 57.8393 estimate D2E/DX2 ! ! D47 D(13,12,17,19) -58.2003 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.166621 -1.208224 0.000263 2 6 0 -2.793820 -1.208224 0.000263 3 6 0 -2.071882 0.016897 0.000263 4 6 0 -2.789752 1.240763 0.000633 5 6 0 -4.211168 1.211390 0.000787 6 6 0 -4.882673 0.013415 0.000497 7 1 0 -4.727352 -2.154570 0.000183 8 1 0 -2.229031 -2.152546 0.000035 9 1 0 -4.758409 2.165846 0.000869 10 1 0 -5.982310 -0.012952 0.000599 11 8 0 -0.694141 2.465557 0.000475 12 16 0 0.021871 1.243665 0.000016 13 8 0 1.491043 1.279020 0.004558 14 6 0 -2.067002 2.465489 0.000748 15 1 0 -1.700488 3.359612 -0.458721 16 1 0 -3.012831 2.662661 0.460562 17 6 0 -0.650155 0.046440 0.000000 18 1 0 -0.317663 -0.474428 0.873526 19 1 0 -0.315124 -0.472380 -0.873774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 1.099995 2.152700 3.430275 3.909294 3.405310 8 H 2.155458 1.100332 2.175127 3.439325 3.904476 9 H 3.425575 3.904351 3.440263 2.175176 1.100209 10 H 2.173799 3.405164 3.910542 3.429902 2.153127 11 O 5.055174 4.231468 2.809645 2.427284 3.733954 12 S 4.853373 3.733614 2.426677 2.811625 4.233162 13 O 6.180256 4.954438 3.779869 4.280967 5.702613 14 C 4.231379 3.744921 2.448597 1.422083 2.483991 15 H 5.211296 4.719234 3.394458 2.426319 3.336093 16 H 4.065324 3.904305 2.845581 1.510992 1.937419 17 C 3.733593 2.483844 1.422034 2.450364 3.746722 18 H 4.014414 2.726242 2.020215 3.132896 4.331631 19 H 4.017392 2.729348 2.022258 3.134203 4.333485 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 H 2.156015 4.320528 5.004624 0.000000 10 H 1.099953 2.482226 4.320297 2.499019 0.000000 11 O 4.853535 6.132892 4.866494 4.075304 5.840183 12 S 5.056488 5.839788 4.074409 4.868418 6.134271 13 O 6.498155 7.103379 5.061089 6.312061 7.584208 14 C 3.733721 5.331267 4.620877 2.708036 4.633822 15 H 4.640497 6.307036 5.556411 3.314692 5.469841 16 H 3.275130 5.133931 4.900271 1.872214 4.023466 17 C 4.232647 4.633355 2.707100 4.622730 5.332486 18 H 4.673273 4.799058 2.689311 5.239541 5.750059 19 H 4.675772 4.802220 2.692497 5.240993 5.752616 11 12 13 14 15 11 O 0.000000 12 S 1.416225 0.000000 13 O 2.486546 1.469604 0.000000 14 C 1.372861 2.419968 3.750654 0.000000 15 H 1.422297 2.766621 3.837884 1.070000 0.000000 16 H 2.372100 3.381579 4.733633 1.070000 1.747303 17 C 2.419517 1.372941 2.470628 2.803436 3.505814 18 H 3.089896 1.957075 2.664789 3.530585 4.288000 19 H 3.088597 1.954964 2.664790 3.530571 4.095810 16 17 18 19 16 H 0.000000 17 C 3.555134 0.000000 18 H 4.156416 1.070000 0.000000 19 H 4.345867 1.070000 1.747303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.907029 -1.049033 0.006089 2 6 0 1.617751 -1.520566 0.004438 3 6 0 0.518931 -0.617957 0.001860 4 6 0 0.772751 0.778023 0.000646 5 6 0 2.117775 1.238669 0.002242 6 6 0 3.159905 0.344231 0.005012 7 1 0 3.758696 -1.745201 0.008164 8 1 0 1.411681 -2.601430 0.005304 9 1 0 2.303883 2.323022 0.001487 10 1 0 4.201695 0.697174 0.006270 11 8 0 -1.616053 1.208493 -0.003427 12 16 0 -1.868806 -0.184995 -0.002124 13 8 0 -3.260727 -0.656429 -0.008483 14 6 0 -0.326696 1.679983 -0.002048 15 1 0 -0.978764 2.394227 0.455731 16 1 0 0.494603 2.189623 -0.460999 17 6 0 -0.826443 -1.078550 0.000371 18 1 0 -0.958391 -1.682715 -0.872826 19 1 0 -0.964291 -1.680096 0.874465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7186300 0.7284651 0.5770978 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 348.2819979737 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) = 0.342516200657 A.U. after 24 cycles NFock= 23 Conv=0.42D-08 -V/T= 1.0098 ********************************************************************** 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 -- -1.26699 -1.15710 -1.12091 -1.04256 -1.02114 Alpha occ. eigenvalues -- -0.93660 -0.89670 -0.83666 -0.79407 -0.69991 Alpha occ. eigenvalues -- -0.67594 -0.66690 -0.63202 -0.58737 -0.57137 Alpha occ. eigenvalues -- -0.54800 -0.53274 -0.53193 -0.51170 -0.49500 Alpha occ. eigenvalues -- -0.47410 -0.45419 -0.43842 -0.42657 -0.39972 Alpha occ. eigenvalues -- -0.38451 -0.36292 -0.31171 -0.23003 Alpha virt. eigenvalues -- -0.00111 0.00298 0.01347 0.04848 0.08821 Alpha virt. eigenvalues -- 0.09276 0.12876 0.14039 0.14645 0.14758 Alpha virt. eigenvalues -- 0.16288 0.16686 0.17309 0.17654 0.18779 Alpha virt. eigenvalues -- 0.19049 0.19904 0.20505 0.21115 0.21560 Alpha virt. eigenvalues -- 0.22176 0.22317 0.23574 0.33271 0.34461 Alpha virt. eigenvalues -- 0.35748 0.37166 0.39293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.232270 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.101057 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.061759 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.847002 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.294774 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.049125 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845651 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859261 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838608 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859254 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.407358 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.471392 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.791259 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.565714 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.714733 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.766854 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.824816 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.737266 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.731845 Mulliken charges: 1 1 C -0.232270 2 C -0.101057 3 C -0.061759 4 C 0.152998 5 C -0.294774 6 C -0.049125 7 H 0.154349 8 H 0.140739 9 H 0.161392 10 H 0.140746 11 O -0.407358 12 S 1.528608 13 O -0.791259 14 C -0.565714 15 H 0.285267 16 H 0.233146 17 C -0.824816 18 H 0.262734 19 H 0.268155 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077922 2 C 0.039682 3 C -0.061759 4 C 0.152998 5 C -0.133382 6 C 0.091620 11 O -0.407358 12 S 1.528608 13 O -0.791259 14 C -0.047301 17 C -0.293927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1535 Y= -0.7518 Z= -0.2211 Tot= 4.2268 N-N= 3.482819979737D+02 E-N=-6.229086181336D+02 KE=-3.495480322847D+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 -0.017759991 -0.003072995 0.000117981 2 6 0.019278030 0.003346655 0.002764288 3 6 -0.097150823 -0.012425403 -0.000365054 4 6 0.006744552 -0.090996757 -0.045158923 5 6 -0.011010691 -0.002447389 -0.002851597 6 6 -0.006717991 -0.011126625 0.000331871 7 1 0.003074081 0.005103447 -0.000309533 8 1 -0.003584802 0.004286711 -0.000160569 9 1 0.000875840 -0.004814004 -0.000705354 10 1 0.005009468 0.000170820 -0.000194691 11 8 0.042256480 0.039646281 0.052646912 12 16 0.329962468 0.304515078 -0.014699346 13 8 -0.007353570 -0.021147913 0.004404054 14 6 -0.101440734 0.026635458 -0.010319008 15 1 -0.050384652 0.063351748 -0.056884010 16 1 -0.003391787 0.098414055 0.065991694 17 6 -0.133433965 -0.307065784 0.005732446 18 1 0.011966790 -0.047883671 0.037626809 19 1 0.013061298 -0.044489713 -0.037967969 ------------------------------------------------------------------- Cartesian Forces: Max 0.329962468 RMS 0.082086898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.412198578 RMS 0.055115879 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01804 0.01815 0.01829 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02194 0.02286 0.02360 Eigenvalues --- 0.03554 0.04394 0.05030 0.05784 0.06213 Eigenvalues --- 0.08265 0.10128 0.11045 0.12382 0.12999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20446 Eigenvalues --- 0.22000 0.22589 0.23817 0.24545 0.25000 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38101 Eigenvalues --- 0.39675 0.40126 0.41523 0.42256 0.42748 Eigenvalues --- 0.48480 0.49140 0.49799 0.87693 1.07432 Eigenvalues --- 1.33549 RFO step: Lambda=-3.01078321D-01 EMin= 1.80443149D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.04983912 RMS(Int)= 0.00123592 Iteration 2 RMS(Cart)= 0.00126179 RMS(Int)= 0.00036242 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00036241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00561 0.00000 0.00443 0.00439 2.59861 R2 2.67590 -0.01357 0.00000 -0.00792 -0.00794 2.66796 R3 2.07869 -0.00596 0.00000 -0.00465 -0.00465 2.07404 R4 2.68721 -0.00448 0.00000 -0.00333 -0.00334 2.68387 R5 2.07933 -0.00552 0.00000 -0.00431 -0.00431 2.07502 R6 2.68127 0.04805 0.00000 0.02213 0.02207 2.70334 R7 2.68725 0.09152 0.00000 0.06626 0.06596 2.75322 R8 2.68666 0.02108 0.00000 0.01346 0.01349 2.70015 R9 2.68735 0.13492 0.00000 0.08048 0.08069 2.76804 R10 2.59524 0.00575 0.00000 0.00380 0.00382 2.59906 R11 2.07909 -0.00461 0.00000 -0.00360 -0.00360 2.07549 R12 2.07861 -0.00501 0.00000 -0.00391 -0.00391 2.07470 R13 2.67628 0.12772 0.00000 0.04931 0.04940 2.72568 R14 2.59433 0.16409 0.00000 0.09878 0.09907 2.69340 R15 2.77715 -0.00785 0.00000 -0.00332 -0.00332 2.77383 R16 2.59448 0.41220 0.00000 0.12554 0.12533 2.71981 R17 2.02201 0.06011 0.00000 0.04443 0.04443 2.06644 R18 2.02201 0.04949 0.00000 0.03659 0.03659 2.05859 R19 2.02201 0.05775 0.00000 0.04269 0.04269 2.06470 R20 2.02201 0.05667 0.00000 0.04189 0.04189 2.06390 A1 2.10096 -0.00252 0.00000 -0.00309 -0.00315 2.09781 A2 2.10570 0.00122 0.00000 0.00150 0.00153 2.10722 A3 2.07652 0.00131 0.00000 0.00159 0.00162 2.07815 A4 2.10330 0.01139 0.00000 0.00801 0.00796 2.11125 A5 2.10981 -0.00661 0.00000 -0.00499 -0.00496 2.10485 A6 2.07008 -0.00479 0.00000 -0.00302 -0.00300 2.06708 A7 2.07862 0.00214 0.00000 0.00175 0.00188 2.08050 A8 2.12407 -0.03840 0.00000 -0.02590 -0.02579 2.09829 A9 2.08050 0.03625 0.00000 0.02415 0.02389 2.10439 A10 2.08061 -0.02986 0.00000 -0.01771 -0.01778 2.06283 A11 2.07798 0.06338 0.00000 0.02812 0.02837 2.10635 A12 2.12459 -0.03352 0.00000 -0.01042 -0.01059 2.11400 A13 2.10235 0.01678 0.00000 0.01089 0.01094 2.11329 A14 2.07073 -0.00669 0.00000 -0.00361 -0.00364 2.06709 A15 2.11010 -0.01009 0.00000 -0.00728 -0.00731 2.10280 A16 2.10053 0.00206 0.00000 0.00014 0.00014 2.10067 A17 2.07699 -0.00098 0.00000 -0.00002 -0.00001 2.07698 A18 2.10566 -0.00108 0.00000 -0.00013 -0.00013 2.10554 A19 2.10080 0.05227 0.00000 0.05543 0.05622 2.15702 A20 2.07678 0.06119 0.00000 0.04203 0.04203 2.11882 A21 2.10005 -0.06417 0.00000 -0.03147 -0.03148 2.06857 A22 2.10635 0.00298 0.00000 -0.01056 -0.01056 2.09579 A23 2.10398 -0.04691 0.00000 -0.05908 -0.05951 2.04447 A24 2.67635 -0.04954 0.00000 -0.05730 -0.05726 2.61910 A25 1.27603 0.08479 0.00000 0.10099 0.10196 1.37799 A26 1.22105 0.06776 0.00000 0.08101 0.08092 1.30196 A27 2.65521 -0.05965 0.00000 -0.07130 -0.07153 2.58368 A28 1.91063 -0.05936 0.00000 -0.06791 -0.06502 1.84561 A29 2.10307 -0.04082 0.00000 -0.01716 -0.01752 2.08555 A30 1.87592 0.00033 0.00000 -0.00743 -0.00721 1.86870 A31 1.87876 0.00524 0.00000 -0.00282 -0.00265 1.87611 A32 1.84666 0.02628 0.00000 0.02244 0.02246 1.86912 A33 1.84374 0.02314 0.00000 0.01881 0.01890 1.86264 A34 1.91063 -0.01387 0.00000 -0.01464 -0.01492 1.89572 D1 -0.00019 -0.00136 0.00000 -0.00157 -0.00156 -0.00175 D2 -3.14154 -0.00260 0.00000 -0.00259 -0.00260 3.13904 D3 3.14151 0.00001 0.00000 -0.00025 -0.00023 3.14128 D4 0.00016 -0.00122 0.00000 -0.00127 -0.00127 -0.00111 D5 -0.00005 0.00111 0.00000 0.00104 0.00106 0.00101 D6 -3.14148 0.00092 0.00000 0.00087 0.00088 -3.14061 D7 3.14144 -0.00024 0.00000 -0.00026 -0.00024 3.14119 D8 0.00001 -0.00043 0.00000 -0.00043 -0.00043 -0.00043 D9 0.00030 -0.00065 0.00000 -0.00025 -0.00030 0.00000 D10 -3.14138 -0.00595 0.00000 -0.00623 -0.00623 3.13558 D11 -3.14153 0.00055 0.00000 0.00075 0.00072 -3.14081 D12 -0.00002 -0.00475 0.00000 -0.00523 -0.00522 -0.00524 D13 -0.00017 0.00288 0.00000 0.00255 0.00258 0.00241 D14 3.14150 0.00035 0.00000 -0.00023 -0.00024 3.14126 D15 3.14150 0.00805 0.00000 0.00838 0.00854 -3.13314 D16 -0.00001 0.00552 0.00000 0.00560 0.00572 0.00571 D17 -3.14158 0.00269 0.00000 0.00270 0.00275 -3.13883 D18 -1.02754 0.00938 0.00000 0.01444 0.01446 -1.01308 D19 1.02905 -0.00397 0.00000 -0.00811 -0.00803 1.02102 D20 -0.00007 -0.00262 0.00000 -0.00329 -0.00326 -0.00334 D21 2.11397 0.00407 0.00000 0.00845 0.00844 2.12241 D22 -2.11262 -0.00928 0.00000 -0.01410 -0.01405 -2.12667 D23 -0.00007 -0.00316 0.00000 -0.00310 -0.00311 -0.00319 D24 -3.14138 -0.00130 0.00000 -0.00110 -0.00109 3.14072 D25 3.14145 -0.00056 0.00000 -0.00024 -0.00028 3.14116 D26 0.00014 0.00130 0.00000 0.00176 0.00174 0.00188 D27 0.00003 -0.00207 0.00000 -0.00208 -0.00214 -0.00212 D28 1.86382 0.00376 0.00000 0.00047 0.00121 1.86502 D29 -2.67606 0.03646 0.00000 0.04573 0.04541 -2.63065 D30 -3.14149 -0.00467 0.00000 -0.00494 -0.00504 3.13665 D31 -1.27770 0.00116 0.00000 -0.00238 -0.00169 -1.27939 D32 0.46561 0.03386 0.00000 0.04287 0.04251 0.50812 D33 0.00018 0.00118 0.00000 0.00132 0.00132 0.00150 D34 -3.14158 0.00137 0.00000 0.00150 0.00151 -3.14006 D35 3.14149 -0.00072 0.00000 -0.00073 -0.00074 3.14074 D36 -0.00027 -0.00053 0.00000 -0.00055 -0.00055 -0.00083 D37 -3.13784 0.00647 0.00000 0.00732 0.00747 -3.13037 D38 -0.00014 0.00733 0.00000 0.00623 0.00640 0.00627 D39 0.00005 -0.00432 0.00000 -0.00382 -0.00400 -0.00395 D40 -2.66670 0.03281 0.00000 0.03927 0.03908 -2.62762 D41 1.97638 0.01984 0.00000 0.01717 0.01806 1.99445 D42 0.00015 -0.00378 0.00000 -0.00261 -0.00261 -0.00247 D43 -2.12815 0.00151 0.00000 -0.00004 0.00014 -2.12801 D44 2.12976 -0.00506 0.00000 -0.00206 -0.00222 2.12754 D45 3.13778 -0.00278 0.00000 -0.00359 -0.00355 3.13423 D46 1.00949 0.00251 0.00000 -0.00102 -0.00080 1.00869 D47 -1.01579 -0.00406 0.00000 -0.00304 -0.00316 -1.01894 Item Value Threshold Converged? Maximum Force 0.412199 0.000450 NO RMS Force 0.055116 0.000300 NO Maximum Displacement 0.257118 0.001800 NO RMS Displacement 0.049931 0.001200 NO Predicted change in Energy=-1.271149D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.177428 -1.220950 -0.004774 2 6 0 -2.802346 -1.210165 -0.005994 3 6 0 -2.081163 0.013346 -0.004883 4 6 0 -2.802471 1.248729 -0.002460 5 6 0 -4.230376 1.196666 0.001787 6 6 0 -4.897062 -0.006307 -0.000242 7 1 0 -4.730930 -2.168694 -0.005938 8 1 0 -2.236017 -2.150903 -0.007101 9 1 0 -4.788196 2.142763 0.004506 10 1 0 -5.994492 -0.037795 0.001606 11 8 0 -0.667032 2.482262 0.000893 12 16 0 0.090719 1.254985 0.005874 13 8 0 1.558465 1.262497 0.021540 14 6 0 -2.091536 2.529416 -0.000844 15 1 0 -1.770299 3.435579 -0.521851 16 1 0 -3.007939 2.798723 0.522977 17 6 0 -0.624254 0.005878 0.001372 18 1 0 -0.310198 -0.547105 0.889815 19 1 0 -0.294951 -0.541497 -0.884501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375125 0.000000 3 C 2.432656 1.420242 0.000000 4 C 2.826629 2.458897 1.430547 0.000000 5 C 2.418205 2.798601 2.453448 1.428860 0.000000 6 C 1.411825 2.416018 2.815972 2.441809 1.375361 7 H 1.097535 2.153651 3.432574 3.923996 3.402390 8 H 2.152648 1.098052 2.169783 3.446505 3.896635 9 H 3.418726 3.896901 3.444203 2.177716 1.098303 10 H 2.168322 3.400633 3.913669 3.441534 2.153137 11 O 5.102616 4.265400 2.845232 2.466113 3.788163 12 S 4.934313 3.800912 2.501769 2.893208 4.321490 13 O 6.250493 5.013132 3.848112 4.361024 5.789249 14 C 4.291411 3.806540 2.516095 1.464783 2.520093 15 H 5.267343 4.786875 3.474992 2.473349 3.367329 16 H 4.219478 4.048859 2.982595 1.649479 2.081485 17 C 3.759015 2.494574 1.456941 2.507852 3.797643 18 H 4.026143 2.730005 2.061773 3.198844 4.381453 19 H 4.038466 2.739694 2.066914 3.204772 4.392527 6 7 8 9 10 6 C 0.000000 7 H 2.168767 0.000000 8 H 3.417675 2.494977 0.000000 9 H 2.151831 4.311850 4.994930 0.000000 10 H 1.097883 2.477373 4.311779 2.491985 0.000000 11 O 4.907762 6.176302 4.891625 4.135126 5.893430 12 S 5.144788 5.913544 4.124795 4.959028 6.221020 13 O 6.579070 7.164517 5.103941 6.407439 7.664093 14 C 3.781649 5.388753 4.682553 2.724244 4.671578 15 H 4.679241 6.359196 5.629444 3.325076 5.493827 16 H 3.422095 5.284286 5.037424 1.966828 4.151766 17 C 4.272826 4.646892 2.692500 4.680246 5.370416 18 H 4.703614 4.793203 2.661843 5.298267 5.775770 19 H 4.716754 4.805992 2.669786 5.308940 5.789963 11 12 13 14 15 11 O 0.000000 12 S 1.442366 0.000000 13 O 2.537930 1.467849 0.000000 14 C 1.425286 2.527144 3.863689 0.000000 15 H 1.548959 2.914940 4.012260 1.093514 0.000000 16 H 2.419207 3.500314 4.843911 1.089361 1.740404 17 C 2.476753 1.439261 2.518682 2.919104 3.653769 18 H 3.177197 2.046854 2.742346 3.664891 4.470623 19 H 3.172615 2.041777 2.740520 3.665935 4.257381 16 17 18 19 16 H 0.000000 17 C 3.708639 0.000000 18 H 4.313576 1.092590 0.000000 19 H 4.527512 1.092168 1.774391 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.930743 -1.067236 0.006146 2 6 0 1.633357 -1.523034 0.008481 3 6 0 0.540251 -0.616278 0.007151 4 6 0 0.800277 0.790433 0.003323 5 6 0 2.161348 1.225290 -0.002054 6 6 0 3.196220 0.319392 0.000225 7 1 0 3.772643 -1.771357 0.007484 8 1 0 1.419300 -2.600017 0.010671 9 1 0 2.365582 2.304430 -0.005853 10 1 0 4.239396 0.661629 -0.002497 11 8 0 -1.626814 1.227396 0.000898 12 16 0 -1.923877 -0.184043 -0.002654 13 8 0 -3.307346 -0.674334 -0.017127 14 6 0 -0.302560 1.754454 0.001442 15 1 0 -0.911562 2.498625 0.522113 16 1 0 0.468089 2.317880 -0.523304 17 6 0 -0.827940 -1.116981 0.002089 18 1 0 -0.936522 -1.744465 -0.885732 19 1 0 -0.951803 -1.742763 0.888592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6198061 0.7073328 0.5596017 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5613585579 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000117 -0.000127 0.001838 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217139393578 A.U. after 19 cycles NFock= 18 Conv=0.54D-08 -V/T= 1.0063 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 -0.014839634 -0.001957926 0.000154225 2 6 0.018922336 0.004420309 0.002757124 3 6 -0.062620905 0.007613479 -0.000554119 4 6 0.013526906 -0.059597073 -0.040638722 5 6 0.006756912 0.005269297 -0.001830824 6 6 -0.005646921 -0.009855794 0.000484300 7 1 0.002575527 0.003693298 -0.000340152 8 1 -0.002929511 0.003077186 -0.000197887 9 1 0.001316065 -0.003841816 -0.000574737 10 1 0.003947029 0.000505464 -0.000162350 11 8 -0.014108200 0.027266322 0.048269899 12 16 0.259429185 0.235043986 -0.016351971 13 8 -0.013539879 -0.021588006 0.005320325 14 6 -0.061626296 0.012351103 -0.010191307 15 1 -0.043242183 0.024873074 -0.043560107 16 1 0.015037064 0.066804947 0.051904923 17 6 -0.116257507 -0.231087415 0.006147859 18 1 0.006045384 -0.033112181 0.020936208 19 1 0.007254628 -0.029878254 -0.021572685 ------------------------------------------------------------------- Cartesian Forces: Max 0.259429185 RMS 0.062517298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.303208786 RMS 0.038702185 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.25D-01 DEPred=-1.27D-01 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3244D-01 Trust test= 9.86D-01 RLast= 3.11D-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)= 0.09822420 RMS(Int)= 0.00717521 Iteration 2 RMS(Cart)= 0.00820059 RMS(Int)= 0.00231522 Iteration 3 RMS(Cart)= 0.00005365 RMS(Int)= 0.00231488 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00231488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59861 0.00519 0.00878 0.00000 0.00854 2.60715 R2 2.66796 -0.01051 -0.01588 0.00000 -0.01602 2.65195 R3 2.07404 -0.00449 -0.00930 0.00000 -0.00930 2.06474 R4 2.68387 -0.00658 -0.00669 0.00000 -0.00679 2.67708 R5 2.07502 -0.00415 -0.00862 0.00000 -0.00862 2.06640 R6 2.70334 0.01643 0.04414 0.00000 0.04382 2.74716 R7 2.75322 0.04730 0.13193 0.00000 0.13020 2.88342 R8 2.70015 0.00074 0.02699 0.00000 0.02722 2.72738 R9 2.76804 0.06717 0.16138 0.00000 0.16262 2.93065 R10 2.59906 0.00546 0.00764 0.00000 0.00774 2.60679 R11 2.07549 -0.00398 -0.00720 0.00000 -0.00720 2.06829 R12 2.07470 -0.00396 -0.00782 0.00000 -0.00782 2.06688 R13 2.72568 0.09284 0.09880 0.00000 0.09937 2.82505 R14 2.69340 0.08247 0.19814 0.00000 0.19985 2.89325 R15 2.77383 -0.01359 -0.00663 0.00000 -0.00663 2.76720 R16 2.71981 0.30321 0.25065 0.00000 0.24932 2.96913 R17 2.06644 0.02866 0.08887 0.00000 0.08887 2.15531 R18 2.05859 0.02882 0.07318 0.00000 0.07318 2.13177 R19 2.06470 0.03552 0.08538 0.00000 0.08538 2.15007 R20 2.06390 0.03466 0.08378 0.00000 0.08378 2.14768 A1 2.09781 -0.00429 -0.00630 0.00000 -0.00666 2.09115 A2 2.10722 0.00177 0.00305 0.00000 0.00323 2.11045 A3 2.07815 0.00252 0.00324 0.00000 0.00342 2.08157 A4 2.11125 0.00611 0.01592 0.00000 0.01560 2.12685 A5 2.10485 -0.00401 -0.00993 0.00000 -0.00977 2.09508 A6 2.06708 -0.00209 -0.00599 0.00000 -0.00583 2.06125 A7 2.08050 0.00307 0.00377 0.00000 0.00457 2.08507 A8 2.09829 -0.02864 -0.05157 0.00000 -0.05090 2.04738 A9 2.10439 0.02554 0.04778 0.00000 0.04621 2.15059 A10 2.06283 -0.01560 -0.03556 0.00000 -0.03605 2.02678 A11 2.10635 0.04755 0.05673 0.00000 0.05830 2.16465 A12 2.11400 -0.03195 -0.02118 0.00000 -0.02228 2.09172 A13 2.11329 0.01132 0.02188 0.00000 0.02224 2.13553 A14 2.06709 -0.00482 -0.00727 0.00000 -0.00746 2.05964 A15 2.10280 -0.00651 -0.01461 0.00000 -0.01480 2.08800 A16 2.10067 -0.00061 0.00028 0.00000 0.00027 2.10094 A17 2.07698 0.00071 -0.00003 0.00000 -0.00002 2.07696 A18 2.10554 -0.00010 -0.00025 0.00000 -0.00025 2.10529 A19 2.15702 0.03889 0.11244 0.00000 0.11720 2.27422 A20 2.11882 0.05716 0.08406 0.00000 0.08414 2.20295 A21 2.06857 -0.05464 -0.06295 0.00000 -0.06311 2.00547 A22 2.09579 -0.00252 -0.02112 0.00000 -0.02104 2.07475 A23 2.04447 -0.02574 -0.11901 0.00000 -0.12144 1.92303 A24 2.61910 -0.04855 -0.11451 0.00000 -0.11205 2.50704 A25 1.37799 0.06217 0.20392 0.00000 0.20866 1.58664 A26 1.30196 0.04801 0.16183 0.00000 0.16014 1.46210 A27 2.58368 -0.05332 -0.14306 0.00000 -0.14200 2.44168 A28 1.84561 -0.03470 -0.13005 0.00000 -0.11249 1.73312 A29 2.08555 -0.03165 -0.03504 0.00000 -0.03737 2.04818 A30 1.86870 0.00073 -0.01443 0.00000 -0.01298 1.85573 A31 1.87611 0.00532 -0.00531 0.00000 -0.00413 1.87198 A32 1.86912 0.02001 0.04492 0.00000 0.04495 1.91407 A33 1.86264 0.01719 0.03781 0.00000 0.03845 1.90110 A34 1.89572 -0.01144 -0.02983 0.00000 -0.03150 1.86422 D1 -0.00175 -0.00134 -0.00312 0.00000 -0.00314 -0.00490 D2 3.13904 -0.00257 -0.00520 0.00000 -0.00544 3.13360 D3 3.14128 0.00005 -0.00046 0.00000 -0.00033 3.14094 D4 -0.00111 -0.00119 -0.00254 0.00000 -0.00263 -0.00374 D5 0.00101 0.00119 0.00213 0.00000 0.00233 0.00335 D6 -3.14061 0.00100 0.00175 0.00000 0.00187 -3.13873 D7 3.14119 -0.00017 -0.00049 0.00000 -0.00043 3.14076 D8 -0.00043 -0.00037 -0.00087 0.00000 -0.00089 -0.00132 D9 0.00000 -0.00078 -0.00060 0.00000 -0.00101 -0.00101 D10 3.13558 -0.00585 -0.01247 0.00000 -0.01284 3.12274 D11 -3.14081 0.00043 0.00144 0.00000 0.00125 -3.13957 D12 -0.00524 -0.00464 -0.01043 0.00000 -0.01058 -0.01582 D13 0.00241 0.00295 0.00516 0.00000 0.00555 0.00796 D14 3.14126 -0.00002 -0.00047 0.00000 -0.00039 3.14087 D15 -3.13314 0.00823 0.01708 0.00000 0.01847 -3.11467 D16 0.00571 0.00526 0.01145 0.00000 0.01252 0.01823 D17 -3.13883 0.00274 0.00551 0.00000 0.00611 -3.13272 D18 -1.01308 0.00788 0.02892 0.00000 0.02918 -0.98390 D19 1.02102 -0.00238 -0.01607 0.00000 -0.01542 1.00560 D20 -0.00334 -0.00248 -0.00653 0.00000 -0.00636 -0.00970 D21 2.12241 0.00266 0.01688 0.00000 0.01671 2.13912 D22 -2.12667 -0.00760 -0.02810 0.00000 -0.02789 -2.15456 D23 -0.00319 -0.00316 -0.00623 0.00000 -0.00651 -0.00969 D24 3.14072 -0.00144 -0.00218 0.00000 -0.00222 3.13849 D25 3.14116 -0.00031 -0.00057 0.00000 -0.00096 3.14020 D26 0.00188 0.00141 0.00348 0.00000 0.00332 0.00520 D27 -0.00212 -0.00183 -0.00429 0.00000 -0.00501 -0.00713 D28 1.86502 0.00462 0.00242 0.00000 0.00792 1.87295 D29 -2.63065 0.03382 0.09081 0.00000 0.08981 -2.54084 D30 3.13665 -0.00486 -0.01009 0.00000 -0.01118 3.12547 D31 -1.27939 0.00159 -0.00338 0.00000 0.00175 -1.27764 D32 0.50812 0.03079 0.08502 0.00000 0.08364 0.59176 D33 0.00150 0.00113 0.00264 0.00000 0.00271 0.00421 D34 -3.14006 0.00132 0.00303 0.00000 0.00318 -3.13688 D35 3.14074 -0.00062 -0.00149 0.00000 -0.00163 3.13911 D36 -0.00083 -0.00042 -0.00111 0.00000 -0.00116 -0.00199 D37 -3.13037 0.00714 0.01495 0.00000 0.01616 -3.11421 D38 0.00627 0.00682 0.01281 0.00000 0.01444 0.02070 D39 -0.00395 -0.00449 -0.00800 0.00000 -0.00936 -0.01331 D40 -2.62762 0.03489 0.07816 0.00000 0.07685 -2.55078 D41 1.99445 0.01752 0.03613 0.00000 0.04405 2.03850 D42 -0.00247 -0.00316 -0.00523 0.00000 -0.00553 -0.00799 D43 -2.12801 0.00127 0.00028 0.00000 0.00123 -2.12678 D44 2.12754 -0.00369 -0.00444 0.00000 -0.00562 2.12192 D45 3.13423 -0.00330 -0.00710 0.00000 -0.00679 3.12745 D46 1.00869 0.00113 -0.00159 0.00000 -0.00003 1.00866 D47 -1.01894 -0.00383 -0.00631 0.00000 -0.00688 -1.02582 Item Value Threshold Converged? Maximum Force 0.303209 0.000450 NO RMS Force 0.038702 0.000300 NO Maximum Displacement 0.533031 0.001800 NO RMS Displacement 0.100141 0.001200 NO Predicted change in Energy=-1.101565D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.196087 -1.245559 -0.015443 2 6 0 -2.816833 -1.212959 -0.019680 3 6 0 -2.097694 0.007580 -0.015941 4 6 0 -2.825175 1.266176 -0.008680 5 6 0 -4.265033 1.167921 0.004543 6 6 0 -4.922354 -0.044842 -0.001231 7 1 0 -4.735227 -2.195887 -0.019029 8 1 0 -2.247233 -2.146375 -0.023180 9 1 0 -4.843544 2.096987 0.013281 10 1 0 -6.015298 -0.086231 0.004710 11 8 0 -0.623354 2.506875 0.003780 12 16 0 0.224143 1.275478 0.020894 13 8 0 1.687367 1.232604 0.058684 14 6 0 -2.146636 2.660681 -0.003150 15 1 0 -1.926766 3.577731 -0.644640 16 1 0 -2.974399 3.080791 0.637857 17 6 0 -0.574369 -0.077580 0.004344 18 1 0 -0.300731 -0.694944 0.920044 19 1 0 -0.258284 -0.681017 -0.905380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379645 0.000000 3 C 2.444097 1.416648 0.000000 4 C 2.861513 2.479173 1.453735 0.000000 5 C 2.414547 2.786837 2.458489 1.443267 0.000000 6 C 1.403349 2.407915 2.825184 2.473253 1.379455 7 H 1.092615 2.155547 3.436838 3.954021 3.396592 8 H 2.146989 1.093491 2.159152 3.461175 3.880315 9 H 3.404797 3.881287 3.450531 2.182783 1.094493 10 H 2.157308 3.391208 3.918782 3.464977 2.153213 11 O 5.181269 4.318456 2.901817 2.527352 3.880029 12 S 5.088750 3.929567 2.645723 3.049476 4.490494 13 O 6.384498 5.125889 3.979063 4.513170 5.952998 14 C 4.411248 3.931224 2.653583 1.550835 2.591524 15 H 5.367480 4.912587 3.629113 2.560249 3.419959 16 H 4.542755 4.346662 3.262007 1.932124 2.392884 17 C 3.805444 2.513624 1.525839 2.621446 3.895161 18 H 4.043774 2.735359 2.144454 3.328864 4.474829 19 H 4.076394 2.759275 2.156084 3.344332 4.505615 6 7 8 9 10 6 C 0.000000 7 H 2.159243 0.000000 8 H 3.401940 2.488491 0.000000 9 H 2.143327 4.294361 4.974765 0.000000 10 H 1.093744 2.467750 4.294565 2.477806 0.000000 11 O 4.999268 6.246918 4.928534 4.240059 5.983081 12 S 5.313206 6.053703 4.221222 5.133847 6.386324 13 O 6.732300 7.280818 5.187030 6.588021 7.814940 14 C 3.876140 5.503390 4.808150 2.755237 4.744695 15 H 4.744529 6.450853 5.766655 3.336624 5.528325 16 H 3.737986 5.601369 5.318741 2.202650 4.435986 17 C 4.348112 4.669102 2.660666 4.791104 5.440936 18 H 4.757181 4.774876 2.604840 5.408719 5.819333 19 H 4.793303 4.808687 2.623256 5.439288 5.858775 11 12 13 14 15 11 O 0.000000 12 S 1.494953 0.000000 13 O 2.639359 1.464340 0.000000 14 C 1.531043 2.745899 4.091798 0.000000 15 H 1.807225 3.220204 4.365346 1.140541 0.000000 16 H 2.501768 3.724308 5.048098 1.128084 1.728955 17 C 2.584920 1.571197 2.614380 3.157555 3.951134 18 H 3.345933 2.228570 2.899986 3.939526 4.831974 19 H 3.335041 2.217789 2.894291 3.942947 4.581348 16 17 18 19 16 H 0.000000 17 C 4.017062 0.000000 18 H 4.635116 1.137771 0.000000 19 H 4.889791 1.136504 1.825970 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973398 -1.104419 0.005544 2 6 0 1.660540 -1.528314 0.017262 3 6 0 0.579236 -0.613071 0.018755 4 6 0 0.851102 0.814983 0.008958 5 6 0 2.242770 1.196865 -0.012146 6 6 0 3.263160 0.268586 -0.011260 7 1 0 3.795691 -1.823893 0.005169 8 1 0 1.430510 -2.597322 0.022805 9 1 0 2.482618 2.264700 -0.022978 10 1 0 4.308606 0.589799 -0.023147 11 8 0 -1.636675 1.260482 0.009756 12 16 0 -2.030946 -0.181476 -0.004144 13 8 0 -3.398429 -0.704338 -0.034083 14 6 0 -0.249230 1.907850 0.008633 15 1 0 -0.755612 2.701630 0.652314 16 1 0 0.390259 2.576880 -0.636368 17 6 0 -0.830952 -1.195655 0.006599 18 1 0 -0.890775 -1.869389 -0.908292 19 1 0 -0.925472 -1.868890 0.917348 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4326359 0.6698965 0.5280537 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7933806297 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000163 -0.000374 0.003838 Ang= -0.44 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) = 0.876539681634E-01 A.U. after 19 cycles NFock= 18 Conv=0.87D-08 -V/T= 1.0026 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 -0.009169155 -0.000929126 0.000223620 2 6 0.018192486 0.007212800 0.002121773 3 6 -0.011849773 0.032686052 0.000243029 4 6 0.017031398 -0.017938891 -0.028786176 5 6 0.031629855 0.016410232 -0.001070745 6 6 -0.003605856 -0.005948478 0.000589010 7 1 0.001725080 0.001048670 -0.000353787 8 1 -0.001601329 0.000695903 -0.000253850 9 1 0.001705949 -0.001895377 -0.000364299 10 1 0.001767355 0.001171002 -0.000063189 11 8 -0.074622312 0.013740123 0.034720350 12 16 0.146007306 0.135646598 -0.013283533 13 8 -0.023026711 -0.021217785 0.004638709 14 6 -0.012487970 -0.016104221 -0.008621693 15 1 -0.027291133 -0.024856892 -0.016497927 16 1 0.036692299 0.017348102 0.023303955 17 6 -0.087315132 -0.127140254 0.004409506 18 1 -0.001843930 -0.005871814 -0.006636769 19 1 -0.001938427 -0.004056645 0.005682016 ------------------------------------------------------------------- Cartesian Forces: Max 0.146007306 RMS 0.037598179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143179579 RMS 0.019921624 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01826 0.02015 0.02023 Eigenvalues --- 0.02128 0.02159 0.02201 0.02289 0.02426 Eigenvalues --- 0.04284 0.04651 0.05747 0.06224 0.06550 Eigenvalues --- 0.08461 0.11072 0.11336 0.12077 0.12673 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.21998 Eigenvalues --- 0.22089 0.22586 0.23729 0.24359 0.24596 Eigenvalues --- 0.25115 0.33642 0.33655 0.33680 0.33686 Eigenvalues --- 0.37064 0.37230 0.37230 0.37305 0.39118 Eigenvalues --- 0.39909 0.40508 0.41953 0.42478 0.44805 Eigenvalues --- 0.48487 0.49800 0.55475 0.80465 0.88266 Eigenvalues --- 1.14147 RFO step: Lambda=-9.86759456D-02 EMin= 1.80529996D-02 Quartic linear search produced a step of 0.65625. Iteration 1 RMS(Cart)= 0.09293199 RMS(Int)= 0.01978045 Iteration 2 RMS(Cart)= 0.02597267 RMS(Int)= 0.00659224 Iteration 3 RMS(Cart)= 0.00135152 RMS(Int)= 0.00648361 Iteration 4 RMS(Cart)= 0.00001599 RMS(Int)= 0.00648360 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00648360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60715 0.00434 0.00561 0.01204 0.01748 2.62463 R2 2.65195 -0.00436 -0.01051 -0.00016 -0.01074 2.64120 R3 2.06474 -0.00176 -0.00610 -0.00289 -0.00900 2.05575 R4 2.67708 -0.01044 -0.00446 -0.02672 -0.03127 2.64581 R5 2.06640 -0.00143 -0.00566 -0.00196 -0.00761 2.05879 R6 2.74716 -0.02932 0.02876 -0.10669 -0.07866 2.66850 R7 2.88342 -0.01722 0.08544 -0.06847 0.01562 2.89904 R8 2.72738 -0.02915 0.01787 -0.08659 -0.06856 2.65882 R9 2.93065 -0.02877 0.10672 -0.13382 -0.02662 2.90404 R10 2.60679 0.00379 0.00508 0.00727 0.01244 2.61923 R11 2.06829 -0.00251 -0.00473 -0.00573 -0.01046 2.05783 R12 2.06688 -0.00181 -0.00513 -0.00338 -0.00851 2.05837 R13 2.82505 0.03539 0.06521 0.02106 0.08717 2.91222 R14 2.89325 -0.02489 0.13115 -0.10281 0.02974 2.92299 R15 2.76720 -0.02227 -0.00435 -0.02914 -0.03349 2.73371 R16 2.96913 0.14318 0.16362 0.07824 0.24123 3.21036 R17 2.15531 -0.01597 0.05832 -0.06594 -0.00762 2.14769 R18 2.13177 -0.00722 0.04802 -0.04085 0.00718 2.13895 R19 2.15007 -0.00260 0.05603 -0.03049 0.02554 2.17561 R20 2.14768 -0.00293 0.05498 -0.03096 0.02402 2.17170 A1 2.09115 -0.00649 -0.00437 -0.01343 -0.01811 2.07304 A2 2.11045 0.00223 0.00212 0.00132 0.00358 2.11404 A3 2.08157 0.00426 0.00225 0.01209 0.01448 2.09605 A4 2.12685 -0.00134 0.01024 -0.01001 -0.00009 2.12676 A5 2.09508 -0.00037 -0.00641 0.00008 -0.00618 2.08890 A6 2.06125 0.00171 -0.00383 0.00992 0.00624 2.06749 A7 2.08507 0.00375 0.00300 0.00465 0.00827 2.09334 A8 2.04738 -0.01526 -0.03341 -0.02657 -0.05948 1.98790 A9 2.15059 0.01144 0.03032 0.02152 0.05019 2.20078 A10 2.02678 0.00567 -0.02366 0.03983 0.01590 2.04268 A11 2.16465 0.02320 0.03826 0.01841 0.05709 2.22174 A12 2.09172 -0.02889 -0.01462 -0.05838 -0.07338 2.01834 A13 2.13553 0.00289 0.01460 -0.00746 0.00730 2.14283 A14 2.05964 -0.00191 -0.00489 0.00034 -0.00464 2.05499 A15 2.08800 -0.00099 -0.00971 0.00709 -0.00273 2.08526 A16 2.10094 -0.00450 0.00017 -0.01370 -0.01357 2.08736 A17 2.07696 0.00339 -0.00001 0.01292 0.01293 2.08989 A18 2.10529 0.00111 -0.00016 0.00078 0.00064 2.10593 A19 2.27422 0.01523 0.07691 0.03244 0.11389 2.38811 A20 2.20295 0.04930 0.05522 0.14158 0.19606 2.39901 A21 2.00547 -0.03807 -0.04141 -0.07689 -0.11736 1.88810 A22 2.07475 -0.01123 -0.01381 -0.06481 -0.07910 1.99564 A23 1.92303 0.00388 -0.07969 0.01045 -0.07299 1.85004 A24 2.50704 -0.04162 -0.07354 -0.21838 -0.27846 2.22858 A25 1.58664 0.02838 0.13693 0.13432 0.28608 1.87272 A26 1.46210 0.01868 0.10509 0.10007 0.20700 1.66910 A27 2.44168 -0.04042 -0.09319 -0.22220 -0.30881 2.13287 A28 1.73312 -0.00102 -0.07382 0.02889 0.00452 1.73764 A29 2.04818 -0.01580 -0.02452 -0.00625 -0.03168 2.01650 A30 1.85573 0.00100 -0.00852 -0.01101 -0.01772 1.83800 A31 1.87198 0.00414 -0.00271 -0.00106 -0.00353 1.86846 A32 1.91407 0.00924 0.02950 0.02409 0.05254 1.96661 A33 1.90110 0.00790 0.02523 0.01730 0.04339 1.94448 A34 1.86422 -0.00635 -0.02067 -0.02678 -0.04929 1.81494 D1 -0.00490 -0.00107 -0.00206 -0.00641 -0.00821 -0.01311 D2 3.13360 -0.00216 -0.00357 -0.00993 -0.01360 3.12000 D3 3.14094 0.00009 -0.00022 -0.00133 -0.00131 3.13963 D4 -0.00374 -0.00100 -0.00173 -0.00485 -0.00670 -0.01044 D5 0.00335 0.00111 0.00153 0.00544 0.00724 0.01059 D6 -3.13873 0.00090 0.00123 0.00451 0.00563 -3.13311 D7 3.14076 -0.00004 -0.00028 0.00042 0.00039 3.14115 D8 -0.00132 -0.00025 -0.00058 -0.00051 -0.00123 -0.00254 D9 -0.00101 -0.00085 -0.00066 -0.00207 -0.00356 -0.00457 D10 3.12274 -0.00498 -0.00843 -0.02595 -0.03453 3.08820 D11 -3.13957 0.00022 0.00082 0.00141 0.00178 -3.13778 D12 -0.01582 -0.00391 -0.00694 -0.02247 -0.02919 -0.04501 D13 0.00796 0.00266 0.00364 0.01117 0.01578 0.02374 D14 3.14087 -0.00034 -0.00026 -0.00793 -0.00838 3.13249 D15 -3.11467 0.00734 0.01212 0.03706 0.05207 -3.06260 D16 0.01823 0.00434 0.00822 0.01796 0.02791 0.04614 D17 -3.13272 0.00264 0.00401 0.01289 0.01846 -3.11426 D18 -0.98390 0.00478 0.01915 0.03146 0.05160 -0.93230 D19 1.00560 -0.00011 -0.01012 -0.00482 -0.01367 0.99193 D20 -0.00970 -0.00176 -0.00417 -0.01217 -0.01533 -0.02502 D21 2.13912 0.00038 0.01097 0.00640 0.01781 2.15693 D22 -2.15456 -0.00451 -0.01830 -0.02989 -0.04746 -2.20202 D23 -0.00969 -0.00270 -0.00427 -0.01235 -0.01707 -0.02676 D24 3.13849 -0.00140 -0.00146 -0.00696 -0.00851 3.12998 D25 3.14020 -0.00010 -0.00063 0.00552 0.00361 -3.13938 D26 0.00520 0.00121 0.00218 0.01091 0.01217 0.01737 D27 -0.00713 -0.00142 -0.00329 -0.00814 -0.01320 -0.02033 D28 1.87295 0.00549 0.00520 0.01661 0.03567 1.90862 D29 -2.54084 0.02609 0.05894 0.16358 0.21553 -2.32531 D30 3.12547 -0.00435 -0.00734 -0.02744 -0.03666 3.08881 D31 -1.27764 0.00256 0.00115 -0.00268 0.01221 -1.26542 D32 0.59176 0.02316 0.05489 0.14429 0.19207 0.78383 D33 0.00421 0.00082 0.00178 0.00409 0.00554 0.00976 D34 -3.13688 0.00104 0.00209 0.00503 0.00717 -3.12972 D35 3.13911 -0.00050 -0.00107 -0.00141 -0.00317 3.13594 D36 -0.00199 -0.00029 -0.00076 -0.00048 -0.00155 -0.00353 D37 -3.11421 0.00674 0.01060 0.03469 0.04988 -3.06433 D38 0.02070 0.00601 0.00947 0.01067 0.02185 0.04255 D39 -0.01331 -0.00447 -0.00614 -0.00722 -0.01488 -0.02819 D40 -2.55078 0.03162 0.05043 0.18455 0.22112 -2.32965 D41 2.03850 0.01260 0.02891 0.02952 0.08191 2.12040 D42 -0.00799 -0.00249 -0.00363 -0.00059 -0.00457 -0.01257 D43 -2.12678 0.00015 0.00081 -0.00105 0.00032 -2.12646 D44 2.12192 -0.00192 -0.00369 0.00771 0.00256 2.12448 D45 3.12745 -0.00290 -0.00445 -0.02186 -0.02418 3.10327 D46 1.00866 -0.00026 -0.00002 -0.02232 -0.01929 0.98937 D47 -1.02582 -0.00233 -0.00451 -0.01356 -0.01705 -1.04287 Item Value Threshold Converged? Maximum Force 0.143180 0.000450 NO RMS Force 0.019922 0.000300 NO Maximum Displacement 0.611544 0.001800 NO RMS Displacement 0.108512 0.001200 NO Predicted change in Energy=-6.785062D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.179694 -1.235262 -0.036324 2 6 0 -2.792014 -1.179812 -0.053459 3 6 0 -2.101020 0.037878 -0.046881 4 6 0 -2.817402 1.254630 -0.027813 5 6 0 -4.221214 1.169719 0.013524 6 6 0 -4.900434 -0.038451 0.004200 7 1 0 -4.704524 -2.188115 -0.043505 8 1 0 -2.215212 -2.103990 -0.064582 9 1 0 -4.784828 2.101107 0.039760 10 1 0 -5.989159 -0.063791 0.026141 11 8 0 -0.698868 2.509256 0.019114 12 16 0 0.303506 1.339358 0.058043 13 8 0 1.736243 1.166362 0.158238 14 6 0 -2.236292 2.677119 -0.006991 15 1 0 -2.250381 3.445758 -0.844037 16 1 0 -2.793437 3.256670 0.789793 17 6 0 -0.575341 -0.113588 0.006441 18 1 0 -0.368573 -0.789936 0.914879 19 1 0 -0.268862 -0.757486 -0.894760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388893 0.000000 3 C 2.437598 1.400102 0.000000 4 C 2.838217 2.434709 1.412109 0.000000 5 C 2.405856 2.750890 2.404149 1.406984 0.000000 6 C 1.397664 2.398221 2.800921 2.451960 1.386039 7 H 1.087854 2.162052 3.425389 3.926063 3.392918 8 H 2.148180 1.089463 2.144983 3.412377 3.840223 9 H 3.391656 3.839847 3.386332 2.142861 1.088959 10 H 2.156481 3.387267 3.890154 3.435286 2.155769 11 O 5.112792 4.242140 2.842199 2.462616 3.768463 12 S 5.170750 3.992605 2.736166 3.123238 4.528117 13 O 6.387799 5.104357 4.005014 4.558299 5.959215 14 C 4.368570 3.897038 2.643006 1.536749 2.492507 15 H 5.127046 4.723799 3.503057 2.405988 3.130486 16 H 4.773011 4.515910 3.397070 2.162687 2.645090 17 C 3.775095 2.460500 1.534106 2.626791 3.865141 18 H 3.953195 2.638702 2.147471 3.326512 4.415374 19 H 4.032344 2.693036 2.169863 3.360843 4.490009 6 7 8 9 10 6 C 0.000000 7 H 2.159100 0.000000 8 H 3.388451 2.490822 0.000000 9 H 2.142974 4.290782 4.929164 0.000000 10 H 1.089241 2.483524 4.291075 2.477374 0.000000 11 O 4.913675 6.173695 4.856784 4.106347 5.882840 12 S 5.383517 6.126479 4.267977 5.145070 6.447285 13 O 6.746910 7.264758 5.134087 6.588790 7.823846 14 C 3.804222 5.455640 4.781503 2.613238 4.647333 15 H 4.458924 6.197112 5.604328 3.002100 5.201212 16 H 3.989288 5.830294 5.459027 2.421469 4.671323 17 C 4.325747 4.621289 2.579907 4.756655 5.414083 18 H 4.683143 4.655521 2.469040 5.350445 5.736561 19 H 4.772484 4.737767 2.508097 5.425756 5.835330 11 12 13 14 15 11 O 0.000000 12 S 1.541081 0.000000 13 O 2.784329 1.446617 0.000000 14 C 1.546781 2.871308 4.253319 0.000000 15 H 2.007301 3.431182 4.700359 1.136507 0.000000 16 H 2.353677 3.715185 5.028544 1.131881 1.732070 17 C 2.625782 1.698849 2.646646 3.247612 4.024676 18 H 3.434553 2.391599 2.971508 4.044587 4.957427 19 H 3.419309 2.373224 2.971606 4.056529 4.647177 16 17 18 19 16 H 0.000000 17 C 4.110015 0.000000 18 H 4.719177 1.151285 0.000000 19 H 5.032360 1.149216 1.812674 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956247 -1.139603 -0.002549 2 6 0 1.623646 -1.528808 0.038887 3 6 0 0.581014 -0.594443 0.051780 4 6 0 0.872387 0.787072 0.027877 5 6 0 2.229211 1.153493 -0.038217 6 6 0 3.257704 0.224403 -0.048101 7 1 0 3.757103 -1.875808 -0.010330 8 1 0 1.371301 -2.588532 0.054246 9 1 0 2.466484 2.215860 -0.068414 10 1 0 4.297279 0.546983 -0.088994 11 8 0 -1.535788 1.302013 0.025304 12 16 0 -2.114205 -0.126109 -0.003553 13 8 0 -3.418953 -0.746175 -0.080064 14 6 0 -0.131541 1.950568 0.025899 15 1 0 -0.347485 2.683391 0.867319 16 1 0 0.197455 2.677629 -0.776783 17 6 0 -0.817819 -1.223704 0.023871 18 1 0 -0.815184 -1.930351 -0.885030 19 1 0 -0.886834 -1.932005 0.926226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3743650 0.6669999 0.5242505 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0772711444 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000367 -0.001135 0.006979 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.312751168650E-02 A.U. after 19 cycles NFock= 18 Conv=0.51D-08 -V/T= 1.0001 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 -0.002594116 -0.000349899 0.000399720 2 6 0.000099824 -0.007862660 0.000158505 3 6 0.025617897 0.013757424 0.002676622 4 6 0.008790290 0.019071064 -0.009537648 5 6 0.000743664 0.011012687 -0.002191302 6 6 -0.004843315 -0.004295797 -0.000095705 7 1 0.000783509 -0.000533032 -0.000287819 8 1 -0.001196784 -0.002070904 -0.000407702 9 1 -0.002660037 0.000802818 0.000171961 10 1 0.000029129 0.000841311 0.000167252 11 8 -0.065719649 0.012314879 0.016949595 12 16 0.061911500 0.069627936 -0.006331767 13 8 -0.016314656 -0.016203501 0.002694798 14 6 0.026850881 -0.014533304 -0.007214388 15 1 -0.009285666 -0.026271028 0.002297975 16 1 0.027684400 -0.009021695 0.000912427 17 6 -0.049363966 -0.065605276 0.000085810 18 1 0.001151692 0.009689788 -0.014065849 19 1 -0.001684598 0.009629189 0.013617517 ------------------------------------------------------------------- Cartesian Forces: Max 0.069627936 RMS 0.021185099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055993313 RMS 0.011301967 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.45D-02 DEPred=-6.79D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.01D-01 DXNew= 8.4853D-01 2.4018D+00 Trust test= 1.25D+00 RLast= 8.01D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01807 0.01819 0.01828 0.02010 0.02024 Eigenvalues --- 0.02127 0.02156 0.02204 0.02288 0.02456 Eigenvalues --- 0.04166 0.05483 0.05667 0.06777 0.07271 Eigenvalues --- 0.08455 0.08824 0.11867 0.12067 0.12428 Eigenvalues --- 0.15996 0.15999 0.16000 0.16015 0.21605 Eigenvalues --- 0.22003 0.22605 0.23665 0.24553 0.24716 Eigenvalues --- 0.25564 0.33647 0.33672 0.33681 0.33686 Eigenvalues --- 0.37213 0.37230 0.37245 0.38408 0.39374 Eigenvalues --- 0.40149 0.40601 0.42056 0.43711 0.45536 Eigenvalues --- 0.48416 0.49875 0.56846 0.70174 0.88298 Eigenvalues --- 1.12960 RFO step: Lambda=-3.17688966D-02 EMin= 1.80713465D-02 Quartic linear search produced a step of 0.58095. Iteration 1 RMS(Cart)= 0.07811076 RMS(Int)= 0.01324835 Iteration 2 RMS(Cart)= 0.01626714 RMS(Int)= 0.00557245 Iteration 3 RMS(Cart)= 0.00045185 RMS(Int)= 0.00556018 Iteration 4 RMS(Cart)= 0.00000333 RMS(Int)= 0.00556018 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00556018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62463 0.00440 0.01015 0.00878 0.01899 2.64362 R2 2.64120 0.00313 -0.00624 0.01206 0.00599 2.64719 R3 2.05575 0.00009 -0.00523 0.00152 -0.00371 2.05204 R4 2.64581 0.01036 -0.01816 0.04713 0.02885 2.67466 R5 2.05879 0.00113 -0.00442 0.00541 0.00099 2.05978 R6 2.66850 -0.00608 -0.04570 0.02185 -0.02501 2.64349 R7 2.89904 -0.02081 0.00908 -0.02999 -0.02131 2.87773 R8 2.65882 0.00363 -0.03983 0.05065 0.01076 2.66958 R9 2.90404 -0.03091 -0.01546 -0.05355 -0.06967 2.83436 R10 2.61923 0.00586 0.00723 0.01364 0.02098 2.64022 R11 2.05783 0.00207 -0.00608 0.01116 0.00508 2.06292 R12 2.05837 -0.00005 -0.00494 0.00123 -0.00371 2.05465 R13 2.91222 0.00634 0.05064 -0.00059 0.05087 2.96309 R14 2.92299 -0.05063 0.01728 -0.10275 -0.08507 2.83792 R15 2.73371 -0.01403 -0.01946 -0.01147 -0.03093 2.70278 R16 3.21036 0.05599 0.14014 0.02665 0.16739 3.37775 R17 2.14769 -0.01934 -0.00443 -0.04036 -0.04479 2.10290 R18 2.13895 -0.01760 0.00417 -0.04628 -0.04211 2.09684 R19 2.17561 -0.01658 0.01484 -0.04696 -0.03213 2.14349 R20 2.17170 -0.01652 0.01396 -0.04654 -0.03258 2.13912 A1 2.07304 0.00144 -0.01052 0.01864 0.00803 2.08107 A2 2.11404 -0.00170 0.00208 -0.01405 -0.01193 2.10210 A3 2.09605 0.00025 0.00841 -0.00456 0.00390 2.09995 A4 2.12676 -0.00169 -0.00005 -0.00427 -0.00470 2.12206 A5 2.08890 -0.00134 -0.00359 -0.01262 -0.01602 2.07288 A6 2.06749 0.00302 0.00363 0.01691 0.02072 2.08822 A7 2.09334 -0.00196 0.00480 -0.01819 -0.01321 2.08013 A8 1.98790 0.00380 -0.03456 0.03619 0.00262 1.99052 A9 2.20078 -0.00192 0.02916 -0.01794 0.00971 2.21048 A10 2.04268 0.00579 0.00924 0.01946 0.02921 2.07189 A11 2.22174 -0.00078 0.03316 -0.04369 -0.01254 2.20920 A12 2.01834 -0.00503 -0.04263 0.02462 -0.01662 2.00172 A13 2.14283 -0.00287 0.00424 -0.01841 -0.01446 2.12837 A14 2.05499 0.00335 -0.00270 0.02682 0.02426 2.07925 A15 2.08526 -0.00049 -0.00159 -0.00839 -0.00985 2.07541 A16 2.08736 -0.00074 -0.00789 0.00279 -0.00514 2.08222 A17 2.08989 0.00124 0.00751 0.00210 0.00964 2.09953 A18 2.10593 -0.00050 0.00037 -0.00490 -0.00450 2.10143 A19 2.38811 -0.00061 0.06617 -0.02824 0.03863 2.42675 A20 2.39901 0.03229 0.11390 0.09305 0.20481 2.60382 A21 1.88810 -0.01554 -0.06818 -0.01931 -0.08586 1.80224 A22 1.99564 -0.01678 -0.04595 -0.07446 -0.12079 1.87485 A23 1.85004 0.02105 -0.04241 0.08131 0.03949 1.88953 A24 2.22858 -0.02304 -0.16177 -0.09563 -0.24392 1.98466 A25 1.87272 0.00491 0.16620 0.00948 0.18764 2.06036 A26 1.66910 0.00126 0.12026 0.03141 0.16157 1.83068 A27 2.13287 -0.02425 -0.17940 -0.11897 -0.28991 1.84296 A28 1.73764 0.01166 0.00262 0.05825 0.10012 1.83776 A29 2.01650 -0.00232 -0.01841 0.02765 0.00940 2.02590 A30 1.83800 0.00316 -0.01030 0.02261 0.01471 1.85272 A31 1.86846 0.00379 -0.00205 0.02133 0.01724 1.88570 A32 1.96661 -0.00188 0.03053 -0.03960 -0.01045 1.95617 A33 1.94448 -0.00116 0.02521 -0.03298 -0.00711 1.93737 A34 1.81494 -0.00106 -0.02863 0.00342 -0.02606 1.78887 D1 -0.01311 -0.00037 -0.00477 0.00180 -0.00252 -0.01563 D2 3.12000 -0.00081 -0.00790 0.00483 -0.00257 3.11743 D3 3.13963 0.00003 -0.00076 -0.00160 -0.00226 3.13736 D4 -0.01044 -0.00041 -0.00389 0.00142 -0.00231 -0.01276 D5 0.01059 0.00052 0.00421 0.00048 0.00464 0.01522 D6 -3.13311 0.00040 0.00327 0.00060 0.00353 -3.12957 D7 3.14115 0.00011 0.00022 0.00378 0.00428 -3.13775 D8 -0.00254 -0.00001 -0.00071 0.00391 0.00317 0.00063 D9 -0.00457 -0.00056 -0.00207 -0.00233 -0.00486 -0.00943 D10 3.08820 -0.00231 -0.02006 -0.00149 -0.02038 3.06783 D11 -3.13778 -0.00011 0.00104 -0.00518 -0.00464 3.14077 D12 -0.04501 -0.00186 -0.01696 -0.00434 -0.02015 -0.06516 D13 0.02374 0.00135 0.00917 0.00062 0.01014 0.03388 D14 3.13249 0.00059 -0.00487 0.01649 0.01180 -3.13889 D15 -3.06260 0.00316 0.03025 -0.00193 0.02814 -3.03446 D16 0.04614 0.00241 0.01621 0.01393 0.02981 0.07595 D17 -3.11426 0.00149 0.01072 -0.00332 0.00799 -3.10627 D18 -0.93230 -0.00005 0.02998 -0.01857 0.01241 -0.91989 D19 0.99193 0.00164 -0.00794 0.00357 -0.00341 0.98853 D20 -0.02502 -0.00038 -0.00890 -0.00229 -0.00968 -0.03470 D21 2.15693 -0.00192 0.01035 -0.01754 -0.00526 2.15168 D22 -2.20202 -0.00023 -0.02757 0.00461 -0.02107 -2.22309 D23 -0.02676 -0.00121 -0.00992 0.00168 -0.00814 -0.03491 D24 3.12998 -0.00066 -0.00494 0.00039 -0.00446 3.12552 D25 -3.13938 -0.00060 0.00210 -0.01101 -0.00956 3.13425 D26 0.01737 -0.00004 0.00707 -0.01230 -0.00589 0.01149 D27 -0.02033 -0.00160 -0.00767 -0.01815 -0.02735 -0.04768 D28 1.90862 0.00607 0.02073 0.04458 0.07063 1.97925 D29 -2.32531 0.01096 0.12521 0.06813 0.18719 -2.13812 D30 3.08881 -0.00217 -0.02130 -0.00254 -0.02500 3.06381 D31 -1.26542 0.00550 0.00710 0.06019 0.07298 -1.19244 D32 0.78383 0.01039 0.11158 0.08374 0.18954 0.97337 D33 0.00976 0.00021 0.00322 -0.00244 0.00028 0.01003 D34 -3.12972 0.00033 0.00416 -0.00258 0.00137 -3.12835 D35 3.13594 -0.00033 -0.00184 -0.00084 -0.00311 3.13283 D36 -0.00353 -0.00021 -0.00090 -0.00097 -0.00202 -0.00555 D37 -3.06433 0.00466 0.02898 0.02536 0.06378 -3.00055 D38 0.04255 0.00271 0.01269 -0.00625 0.00522 0.04777 D39 -0.02819 -0.00161 -0.00865 0.01508 0.00798 -0.02021 D40 -2.32965 0.01519 0.12846 0.07478 0.18484 -2.14481 D41 2.12040 0.00677 0.04758 0.01511 0.08146 2.20187 D42 -0.01257 -0.00148 -0.00266 -0.00233 -0.00482 -0.01738 D43 -2.12646 -0.00243 0.00018 -0.02230 -0.02357 -2.15003 D44 2.12448 0.00090 0.00148 0.02078 0.01999 2.14447 D45 3.10327 -0.00183 -0.01405 -0.02230 -0.02908 3.07418 D46 0.98937 -0.00277 -0.01121 -0.04227 -0.04783 0.94154 D47 -1.04287 0.00055 -0.00991 0.00081 -0.00427 -1.04715 Item Value Threshold Converged? Maximum Force 0.055993 0.000450 NO RMS Force 0.011302 0.000300 NO Maximum Displacement 0.492181 0.001800 NO RMS Displacement 0.088329 0.001200 NO Predicted change in Energy=-3.122214D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.185460 -1.226397 -0.053787 2 6 0 -2.787679 -1.175277 -0.078914 3 6 0 -2.090485 0.056355 -0.062222 4 6 0 -2.817288 1.251194 -0.031078 5 6 0 -4.227387 1.186522 0.024660 6 6 0 -4.912836 -0.030806 0.008015 7 1 0 -4.701471 -2.181695 -0.071163 8 1 0 -2.228921 -2.110818 -0.103970 9 1 0 -4.800797 2.114589 0.064539 10 1 0 -5.999466 -0.050907 0.039625 11 8 0 -0.755024 2.539404 0.033607 12 16 0 0.355987 1.434311 0.088826 13 8 0 1.734660 1.084999 0.240017 14 6 0 -2.252644 2.640618 -0.013133 15 1 0 -2.471161 3.224420 -0.934961 16 1 0 -2.532986 3.306937 0.828671 17 6 0 -0.576211 -0.088651 0.008242 18 1 0 -0.364865 -0.765289 0.893732 19 1 0 -0.243472 -0.722082 -0.868923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398941 0.000000 3 C 2.456511 1.415371 0.000000 4 C 2.830348 2.427124 1.398876 0.000000 5 C 2.414558 2.767956 2.418920 1.412681 0.000000 6 C 1.400833 2.415298 2.824570 2.456903 1.397142 7 H 1.085893 2.162299 3.438924 3.916182 3.402767 8 H 2.147734 1.089988 2.171991 3.413886 3.857831 9 H 3.399240 3.859591 3.405611 2.165387 1.091650 10 H 2.163590 3.404972 3.911778 3.439000 2.161416 11 O 5.094780 4.235942 2.821023 2.432407 3.726617 12 S 5.265401 4.089098 2.811904 3.180815 4.590516 13 O 6.362129 5.065778 3.972554 4.563041 5.966799 14 C 4.323337 3.853783 2.589811 1.499881 2.452638 15 H 4.850264 4.493366 3.308055 2.197823 2.856262 16 H 4.905153 4.580265 3.399379 2.246347 2.830828 17 C 3.784836 2.465550 1.522832 2.611352 3.867482 18 H 3.963251 2.642756 2.136986 3.306941 4.414060 19 H 4.056852 2.702312 2.160599 3.349677 4.506976 6 7 8 9 10 6 C 0.000000 7 H 2.162699 0.000000 8 H 3.397409 2.473783 0.000000 9 H 2.149062 4.299574 4.949445 0.000000 10 H 1.087275 2.497463 4.298937 2.475237 0.000000 11 O 4.888153 6.154202 4.880150 4.068133 5.849266 12 S 5.469332 6.219243 4.391681 5.201519 6.526873 13 O 6.744482 7.224396 5.103091 6.618387 7.819663 14 C 3.770090 5.408773 4.752363 2.603042 4.613650 15 H 4.177018 5.911557 5.404997 2.767296 4.911875 16 H 4.180633 5.969683 5.505846 2.673679 4.890214 17 C 4.337010 4.626543 2.614038 4.764931 5.423477 18 H 4.691268 4.662980 2.506105 5.353387 5.743567 19 H 4.801025 4.758219 2.540817 5.448602 5.865782 11 12 13 14 15 11 O 0.000000 12 S 1.568001 0.000000 13 O 2.890748 1.430250 0.000000 14 C 1.501763 2.875853 4.287496 0.000000 15 H 2.086264 3.499343 4.862779 1.112808 0.000000 16 H 2.093414 3.521401 4.847301 1.109598 1.766643 17 C 2.634254 1.787429 2.602172 3.203091 3.931528 18 H 3.437010 2.450662 2.873833 3.998290 4.868099 19 H 3.422504 2.434474 2.899705 4.009601 4.532310 16 17 18 19 16 H 0.000000 17 C 4.004010 0.000000 18 H 4.613893 1.134284 0.000000 19 H 4.935250 1.131975 1.767358 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.963834 -1.149803 -0.008390 2 6 0 1.622780 -1.542942 0.055260 3 6 0 0.572180 -0.594637 0.070520 4 6 0 0.883285 0.768669 0.032240 5 6 0 2.239409 1.152885 -0.062485 6 6 0 3.274352 0.214441 -0.077323 7 1 0 3.755366 -1.893170 -0.015127 8 1 0 1.388995 -2.607130 0.085622 9 1 0 2.489019 2.214634 -0.108142 10 1 0 4.310330 0.538717 -0.138668 11 8 0 -1.481199 1.339451 0.037230 12 16 0 -2.187537 -0.059966 0.000574 13 8 0 -3.389163 -0.826740 -0.116764 14 6 0 -0.091467 1.908563 0.044310 15 1 0 -0.041722 2.530187 0.965966 16 1 0 -0.060505 2.630521 -0.797726 17 6 0 -0.820209 -1.210525 0.039717 18 1 0 -0.832781 -1.918017 -0.846792 19 1 0 -0.910219 -1.917883 0.918870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3665730 0.6607053 0.5204458 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0425318805 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000312 -0.001149 0.002516 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.325685566738E-01 A.U. after 18 cycles NFock= 17 Conv=0.88D-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 0.007653200 0.003736366 0.000254146 2 6 -0.007129023 0.000964679 -0.000765360 3 6 0.018910164 -0.007049380 0.004015596 4 6 -0.010431062 0.008474555 0.005842446 5 6 -0.003615077 -0.003439140 -0.003018919 6 6 0.004502238 0.003748935 -0.000544085 7 1 -0.000048246 -0.000806283 -0.000097051 8 1 -0.000023794 0.000712970 -0.000298061 9 1 0.000416532 -0.000657328 0.000428424 10 1 0.000014615 0.000239556 0.000256911 11 8 -0.034703777 0.007589428 0.000316844 12 16 0.013422333 0.032973636 -0.003699358 13 8 -0.002554249 -0.010412111 0.002186291 14 6 0.037676963 -0.006832407 -0.004447455 15 1 0.002987277 -0.006058642 0.001680874 16 1 0.002107451 -0.010141208 -0.000011837 17 6 -0.031499774 -0.031492547 -0.002082361 18 1 0.002603596 0.009531038 -0.007914286 19 1 -0.000289368 0.008917883 0.007897245 ------------------------------------------------------------------- Cartesian Forces: Max 0.037676963 RMS 0.011416461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035096373 RMS 0.006051075 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.57D-02 DEPred=-3.12D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.89D-01 DXNew= 1.4270D+00 2.0674D+00 Trust test= 1.14D+00 RLast= 6.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01803 0.01821 0.01831 0.02009 0.02020 Eigenvalues --- 0.02121 0.02153 0.02203 0.02286 0.02443 Eigenvalues --- 0.04121 0.05455 0.05636 0.06738 0.07476 Eigenvalues --- 0.08462 0.08856 0.12163 0.12420 0.12545 Eigenvalues --- 0.15997 0.16000 0.16001 0.16029 0.21054 Eigenvalues --- 0.22001 0.22607 0.23708 0.24583 0.24811 Eigenvalues --- 0.25766 0.33647 0.33681 0.33684 0.33689 Eigenvalues --- 0.37225 0.37230 0.37339 0.38168 0.39453 Eigenvalues --- 0.40293 0.40858 0.42225 0.43737 0.45680 Eigenvalues --- 0.48424 0.49912 0.50595 0.67515 0.88413 Eigenvalues --- 1.12187 RFO step: Lambda=-9.04955860D-03 EMin= 1.80327423D-02 Quartic linear search produced a step of 0.29623. Iteration 1 RMS(Cart)= 0.03722250 RMS(Int)= 0.00261207 Iteration 2 RMS(Cart)= 0.00191176 RMS(Int)= 0.00174032 Iteration 3 RMS(Cart)= 0.00002123 RMS(Int)= 0.00174026 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00174026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64362 -0.00741 0.00562 -0.02045 -0.01483 2.62879 R2 2.64719 -0.00052 0.00177 -0.00494 -0.00316 2.64404 R3 2.05204 0.00073 -0.00110 0.00192 0.00082 2.05286 R4 2.67466 -0.00342 0.00855 -0.01661 -0.00808 2.66658 R5 2.05978 -0.00062 0.00029 -0.00383 -0.00354 2.05624 R6 2.64349 -0.00081 -0.00741 0.00307 -0.00443 2.63906 R7 2.87773 -0.01914 -0.00631 -0.03723 -0.04367 2.83407 R8 2.66958 -0.00172 0.00319 -0.00618 -0.00298 2.66660 R9 2.83436 -0.00638 -0.02064 0.00409 -0.01643 2.81794 R10 2.64022 -0.00649 0.00622 -0.01857 -0.01234 2.62788 R11 2.06292 -0.00076 0.00151 -0.00498 -0.00347 2.05944 R12 2.05465 -0.00001 -0.00110 -0.00067 -0.00177 2.05288 R13 2.96309 -0.00340 0.01507 -0.00179 0.01333 2.97643 R14 2.83792 -0.03510 -0.02520 -0.05809 -0.08317 2.75476 R15 2.70278 0.00031 -0.00916 0.00360 -0.00556 2.69722 R16 3.37775 0.02027 0.04959 0.01881 0.06831 3.44606 R17 2.10290 -0.00516 -0.01327 -0.00040 -0.01367 2.08923 R18 2.09684 -0.00663 -0.01247 -0.00629 -0.01877 2.07807 R19 2.14349 -0.01138 -0.00952 -0.02213 -0.03164 2.11184 R20 2.13912 -0.01119 -0.00965 -0.02168 -0.03133 2.10779 A1 2.08107 0.00188 0.00238 0.00577 0.00813 2.08920 A2 2.10210 -0.00129 -0.00353 -0.00406 -0.00760 2.09451 A3 2.09995 -0.00058 0.00115 -0.00163 -0.00048 2.09947 A4 2.12206 -0.00101 -0.00139 -0.00320 -0.00466 2.11740 A5 2.07288 0.00087 -0.00475 0.00761 0.00289 2.07576 A6 2.08822 0.00015 0.00614 -0.00436 0.00180 2.09002 A7 2.08013 -0.00066 -0.00391 -0.00038 -0.00429 2.07584 A8 1.99052 0.00530 0.00077 0.01584 0.01669 2.00721 A9 2.21048 -0.00458 0.00287 -0.01338 -0.01097 2.19952 A10 2.07189 0.00149 0.00865 0.00236 0.01104 2.08293 A11 2.20920 -0.00512 -0.00372 -0.02183 -0.02607 2.18313 A12 2.00172 0.00366 -0.00492 0.02023 0.01541 2.01713 A13 2.12837 -0.00237 -0.00428 -0.00725 -0.01155 2.11682 A14 2.07925 0.00119 0.00719 0.00088 0.00805 2.08731 A15 2.07541 0.00119 -0.00292 0.00656 0.00362 2.07903 A16 2.08222 0.00070 -0.00152 0.00310 0.00159 2.08381 A17 2.09953 -0.00009 0.00286 -0.00091 0.00194 2.10147 A18 2.10143 -0.00060 -0.00133 -0.00218 -0.00352 2.09791 A19 2.42675 -0.00690 0.01144 -0.02868 -0.01759 2.40916 A20 2.60382 0.01546 0.06067 0.05254 0.11100 2.71483 A21 1.80224 -0.00260 -0.02544 -0.00125 -0.02646 1.77578 A22 1.87485 -0.01303 -0.03578 -0.05366 -0.08843 1.78642 A23 1.88953 0.01689 0.01170 0.04661 0.05934 1.94887 A24 1.98466 -0.00327 -0.07226 0.00897 -0.06150 1.92316 A25 2.06036 -0.00943 0.05558 -0.05849 -0.00111 2.05926 A26 1.83068 -0.00613 0.04786 -0.02579 0.02635 1.85703 A27 1.84296 -0.00529 -0.08588 0.00053 -0.08439 1.75857 A28 1.83776 0.00685 0.02966 0.02914 0.06393 1.90170 A29 2.02590 0.00237 0.00278 0.01973 0.02217 2.04807 A30 1.85272 0.00340 0.00436 0.02292 0.02960 1.88232 A31 1.88570 0.00199 0.00511 0.01493 0.01834 1.90404 A32 1.95617 -0.00487 -0.00309 -0.03655 -0.04080 1.91536 A33 1.93737 -0.00396 -0.00211 -0.03055 -0.03219 1.90518 A34 1.78887 0.00135 -0.00772 0.01155 0.00251 1.79139 D1 -0.01563 0.00025 -0.00075 0.00874 0.00837 -0.00726 D2 3.11743 0.00052 -0.00076 0.01570 0.01537 3.13281 D3 3.13736 -0.00002 -0.00067 0.00065 0.00010 3.13746 D4 -0.01276 0.00025 -0.00069 0.00760 0.00710 -0.00565 D5 0.01522 -0.00012 0.00137 -0.00357 -0.00222 0.01300 D6 -3.12957 -0.00003 0.00105 -0.00121 -0.00039 -3.12997 D7 -3.13775 0.00014 0.00127 0.00450 0.00603 -3.13173 D8 0.00063 0.00023 0.00094 0.00686 0.00785 0.00849 D9 -0.00943 -0.00001 -0.00144 -0.00284 -0.00457 -0.01400 D10 3.06783 0.00077 -0.00604 0.02922 0.02421 3.09204 D11 3.14077 -0.00029 -0.00137 -0.00991 -0.01164 3.12913 D12 -0.06516 0.00050 -0.00597 0.02214 0.01715 -0.04802 D13 0.03388 -0.00029 0.00300 -0.00784 -0.00490 0.02898 D14 -3.13889 0.00069 0.00350 0.02408 0.02769 -3.11120 D15 -3.03446 -0.00160 0.00834 -0.04560 -0.03831 -3.07277 D16 0.07595 -0.00062 0.00883 -0.01368 -0.00572 0.07023 D17 -3.10627 -0.00071 0.00237 -0.02521 -0.02283 -3.12909 D18 -0.91989 -0.00272 0.00368 -0.04103 -0.03671 -0.95660 D19 0.98853 0.00117 -0.00101 -0.01141 -0.01172 0.97680 D20 -0.03470 0.00035 -0.00287 0.01037 0.00873 -0.02598 D21 2.15168 -0.00165 -0.00156 -0.00545 -0.00516 2.14652 D22 -2.22309 0.00224 -0.00624 0.02417 0.01983 -2.20326 D23 -0.03491 0.00044 -0.00241 0.01326 0.01120 -0.02371 D24 3.12552 0.00007 -0.00132 0.00169 0.00066 3.12618 D25 3.13425 -0.00027 -0.00283 -0.01425 -0.01764 3.11661 D26 0.01149 -0.00064 -0.00174 -0.02582 -0.02818 -0.01669 D27 -0.04768 -0.00069 -0.00810 -0.00394 -0.01329 -0.06097 D28 1.97925 0.00082 0.02092 -0.00029 0.01956 1.99881 D29 -2.13812 -0.00079 0.05545 -0.00198 0.05240 -2.08572 D30 3.06381 0.00023 -0.00741 0.02664 0.01818 3.08199 D31 -1.19244 0.00173 0.02162 0.03028 0.05102 -1.14142 D32 0.97337 0.00013 0.05615 0.02860 0.08386 1.05723 D33 0.01003 -0.00022 0.00008 -0.00738 -0.00762 0.00241 D34 -3.12835 -0.00031 0.00041 -0.00974 -0.00946 -3.13781 D35 3.13283 0.00016 -0.00092 0.00411 0.00292 3.13575 D36 -0.00555 0.00007 -0.00060 0.00174 0.00108 -0.00447 D37 -3.00055 0.00253 0.01889 0.02356 0.05013 -2.95042 D38 0.04777 -0.00219 0.00155 -0.02987 -0.02904 0.01873 D39 -0.02021 0.00222 0.00237 0.02997 0.03451 0.01430 D40 -2.14481 0.00071 0.05475 0.00961 0.06011 -2.08471 D41 2.20187 -0.00236 0.02413 -0.01259 0.01359 2.21545 D42 -0.01738 0.00053 -0.00143 0.00568 0.00385 -0.01354 D43 -2.15003 -0.00192 -0.00698 -0.01064 -0.01932 -2.16935 D44 2.14447 0.00177 0.00592 0.01580 0.01872 2.16318 D45 3.07418 -0.00049 -0.00862 -0.01766 -0.01890 3.05528 D46 0.94154 -0.00294 -0.01417 -0.03398 -0.04207 0.89947 D47 -1.04715 0.00075 -0.00127 -0.00754 -0.00404 -1.05118 Item Value Threshold Converged? Maximum Force 0.035096 0.000450 NO RMS Force 0.006051 0.000300 NO Maximum Displacement 0.158955 0.001800 NO RMS Displacement 0.037458 0.001200 NO Predicted change in Energy=-7.089995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.179583 -1.218006 -0.056849 2 6 0 -2.789249 -1.173658 -0.069013 3 6 0 -2.094250 0.053996 -0.036931 4 6 0 -2.825108 1.243696 -0.009253 5 6 0 -4.234801 1.188686 0.021611 6 6 0 -4.910785 -0.026318 -0.003160 7 1 0 -4.692878 -2.174973 -0.086023 8 1 0 -2.233036 -2.108269 -0.102577 9 1 0 -4.808870 2.114330 0.057878 10 1 0 -5.996703 -0.048032 0.017745 11 8 0 -0.777894 2.570451 0.037008 12 16 0 0.361473 1.483642 0.075647 13 8 0 1.697691 1.007062 0.232469 14 6 0 -2.234241 2.612825 -0.011009 15 1 0 -2.500515 3.142109 -0.944416 16 1 0 -2.448871 3.268594 0.845243 17 6 0 -0.600024 -0.064553 0.012094 18 1 0 -0.336033 -0.709019 0.886087 19 1 0 -0.253829 -0.675135 -0.854767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391094 0.000000 3 C 2.442744 1.411094 0.000000 4 C 2.810132 2.418358 1.396533 0.000000 5 C 2.408603 2.771011 2.423408 1.411104 0.000000 6 C 1.399163 2.412807 2.817882 2.441930 1.390613 7 H 1.086328 2.150982 3.423971 3.896377 3.396413 8 H 2.140959 1.088117 2.167709 3.405133 3.859067 9 H 3.393173 3.860807 3.409270 2.167446 1.089811 10 H 2.162482 3.400341 3.904169 3.424662 2.152623 11 O 5.092416 4.251486 2.840916 2.439980 3.722864 12 S 5.285608 4.124223 2.843790 3.196730 4.606045 13 O 6.291024 4.997905 3.919149 4.535431 5.939016 14 C 4.296710 3.827381 2.562786 1.491187 2.455906 15 H 4.755801 4.413110 3.244229 2.140995 2.785106 16 H 4.892720 4.548111 3.352257 2.229782 2.862504 17 C 3.761442 2.455483 1.499723 2.581273 3.844776 18 H 3.990122 2.673270 2.127318 3.287890 4.421424 19 H 4.042639 2.700794 2.141878 3.317873 4.482188 6 7 8 9 10 6 C 0.000000 7 H 2.161265 0.000000 8 H 3.393339 2.460802 0.000000 9 H 2.143942 4.293283 4.948840 0.000000 10 H 1.086336 2.496919 4.292348 2.467462 0.000000 11 O 4.881149 6.153152 4.901770 4.056753 5.838903 12 S 5.484788 6.241640 4.434531 5.208698 6.540320 13 O 6.692933 7.146059 5.026744 6.602413 7.769365 14 C 3.758859 5.382706 4.721982 2.623348 4.608373 15 H 4.090757 5.815036 5.324163 2.718350 4.829708 16 H 4.199673 5.961144 5.464028 2.742602 4.926649 17 C 4.310958 4.605969 2.618521 4.739622 5.396707 18 H 4.710117 4.698523 2.556165 5.353831 5.764903 19 H 4.778435 4.748225 2.556741 5.418712 5.842529 11 12 13 14 15 11 O 0.000000 12 S 1.575057 0.000000 13 O 2.934436 1.427305 0.000000 14 C 1.457754 2.832013 4.254156 0.000000 15 H 2.063349 3.461505 4.854732 1.105573 0.000000 16 H 1.983131 3.417069 4.762771 1.099667 1.794867 17 C 2.641118 1.823575 2.544881 3.136806 3.848306 18 H 3.416299 2.439486 2.740106 3.929710 4.781936 19 H 3.406426 2.429936 2.796480 3.929967 4.430236 16 17 18 19 16 H 0.000000 17 C 3.901569 0.000000 18 H 4.504126 1.117539 0.000000 19 H 4.822991 1.115396 1.743124 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.954969 -1.143835 -0.002165 2 6 0 1.623512 -1.543711 0.047465 3 6 0 0.573882 -0.600599 0.045959 4 6 0 0.887816 0.759730 0.010501 5 6 0 2.240478 1.155666 -0.058442 6 6 0 3.267860 0.218509 -0.063614 7 1 0 3.746307 -1.888050 0.003931 8 1 0 1.394226 -2.606675 0.086658 9 1 0 2.489459 2.215804 -0.100900 10 1 0 4.303363 0.543095 -0.113650 11 8 0 -1.475286 1.367018 0.031815 12 16 0 -2.210962 -0.025543 0.012874 13 8 0 -3.330428 -0.901990 -0.112969 14 6 0 -0.107106 1.870050 0.041435 15 1 0 0.003594 2.455737 0.972568 16 1 0 -0.136321 2.560751 -0.813753 17 6 0 -0.806026 -1.187895 0.035593 18 1 0 -0.876284 -1.882114 -0.837342 19 1 0 -0.915560 -1.877579 0.905334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3720402 0.6646951 0.5230595 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9925332844 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000470 -0.000214 -0.001009 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411849185962E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 0.9988 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 0.001363037 -0.000980760 -0.000140292 2 6 -0.003223992 -0.002384785 -0.000689357 3 6 0.011425493 -0.003206542 0.001868713 4 6 -0.008756198 0.003146979 0.005660267 5 6 -0.001097123 0.000248668 -0.001233440 6 6 -0.000456096 0.001458131 -0.000061636 7 1 -0.000946692 -0.000989906 0.000078323 8 1 0.000918963 -0.000462843 0.000050696 9 1 0.000448884 0.000465058 0.000186383 10 1 -0.000932635 -0.000359034 0.000063136 11 8 -0.010229689 0.001821098 -0.004643687 12 16 0.003181337 0.018458991 -0.003586689 13 8 0.003601450 -0.006063400 0.002661646 14 6 0.023799599 -0.002386014 -0.001400717 15 1 0.002888673 0.001611070 -0.000928281 16 1 -0.008209846 -0.003154045 0.003266698 17 6 -0.017307327 -0.015537165 -0.000947697 18 1 0.002355867 0.004301509 -0.001702932 19 1 0.001176294 0.004012992 0.001498867 ------------------------------------------------------------------- Cartesian Forces: Max 0.023799599 RMS 0.006076047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012286108 RMS 0.002967133 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.62D-03 DEPred=-7.09D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.4000D+00 9.2848D-01 Trust test= 1.22D+00 RLast= 3.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01804 0.01820 0.01831 0.02011 0.02020 Eigenvalues --- 0.02120 0.02152 0.02201 0.02285 0.02403 Eigenvalues --- 0.04162 0.05203 0.05730 0.06757 0.07644 Eigenvalues --- 0.08326 0.09386 0.12345 0.12514 0.12859 Eigenvalues --- 0.16000 0.16002 0.16007 0.16035 0.16906 Eigenvalues --- 0.22001 0.22608 0.23595 0.24275 0.24614 Eigenvalues --- 0.24885 0.33653 0.33663 0.33684 0.33710 Eigenvalues --- 0.36562 0.37230 0.37269 0.38090 0.39401 Eigenvalues --- 0.40156 0.40593 0.42140 0.43409 0.44928 Eigenvalues --- 0.47873 0.48448 0.51861 0.67126 0.88806 Eigenvalues --- 1.11523 RFO step: Lambda=-3.68248846D-03 EMin= 1.80372462D-02 Quartic linear search produced a step of 0.36227. Iteration 1 RMS(Cart)= 0.02798336 RMS(Int)= 0.00179826 Iteration 2 RMS(Cart)= 0.00120317 RMS(Int)= 0.00122668 Iteration 3 RMS(Cart)= 0.00001416 RMS(Int)= 0.00122664 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00122664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62879 0.00088 -0.00537 0.00541 0.00004 2.62882 R2 2.64404 0.00275 -0.00114 0.00849 0.00734 2.65138 R3 2.05286 0.00132 0.00030 0.00462 0.00492 2.05778 R4 2.66658 0.00368 -0.00293 0.01266 0.00973 2.67631 R5 2.05624 0.00087 -0.00128 0.00353 0.00225 2.05849 R6 2.63906 0.00336 -0.00160 0.00938 0.00794 2.64700 R7 2.83407 -0.00673 -0.01582 -0.01174 -0.02756 2.80650 R8 2.66660 0.00073 -0.00108 0.00128 0.00020 2.66680 R9 2.81794 0.00336 -0.00595 0.01215 0.00643 2.82437 R10 2.62788 0.00119 -0.00447 0.00536 0.00088 2.62876 R11 2.05944 0.00016 -0.00126 0.00072 -0.00054 2.05891 R12 2.05288 0.00094 -0.00064 0.00352 0.00287 2.05575 R13 2.97643 -0.00205 0.00483 -0.00072 0.00398 2.98040 R14 2.75476 -0.01102 -0.03013 -0.01764 -0.04777 2.70699 R15 2.69722 0.00569 -0.00202 0.00835 0.00633 2.70355 R16 3.44606 0.01229 0.02475 0.01383 0.03839 3.48445 R17 2.08923 0.00086 -0.00495 0.00578 0.00082 2.09005 R18 2.07807 0.00227 -0.00680 0.01220 0.00540 2.08347 R19 2.11184 -0.00326 -0.01146 -0.00517 -0.01664 2.09521 R20 2.10779 -0.00300 -0.01135 -0.00437 -0.01572 2.09208 A1 2.08920 0.00024 0.00295 -0.00020 0.00275 2.09195 A2 2.09451 0.00026 -0.00275 0.00352 0.00077 2.09527 A3 2.09947 -0.00050 -0.00017 -0.00333 -0.00351 2.09597 A4 2.11740 -0.00047 -0.00169 -0.00098 -0.00265 2.11475 A5 2.07576 0.00080 0.00105 0.00464 0.00567 2.08144 A6 2.09002 -0.00034 0.00065 -0.00366 -0.00302 2.08700 A7 2.07584 -0.00056 -0.00155 -0.00236 -0.00396 2.07188 A8 2.00721 0.00397 0.00605 0.01469 0.02063 2.02784 A9 2.19952 -0.00337 -0.00397 -0.01187 -0.01611 2.18341 A10 2.08293 0.00057 0.00400 0.00283 0.00676 2.08969 A11 2.18313 -0.00254 -0.00944 -0.01023 -0.01973 2.16339 A12 2.01713 0.00197 0.00558 0.00740 0.01289 2.03002 A13 2.11682 -0.00029 -0.00419 -0.00066 -0.00484 2.11197 A14 2.08731 -0.00050 0.00292 -0.00519 -0.00230 2.08501 A15 2.07903 0.00079 0.00131 0.00589 0.00717 2.08620 A16 2.08381 0.00052 0.00057 0.00159 0.00217 2.08598 A17 2.10147 -0.00061 0.00070 -0.00381 -0.00311 2.09836 A18 2.09791 0.00009 -0.00128 0.00221 0.00094 2.09885 A19 2.40916 -0.00329 -0.00637 -0.01291 -0.01989 2.38926 A20 2.71483 0.00584 0.04021 0.02256 0.06023 2.77506 A21 1.77578 -0.00071 -0.00959 -0.00272 -0.01225 1.76353 A22 1.78642 -0.00537 -0.03204 -0.02379 -0.05437 1.73205 A23 1.94887 0.00758 0.02150 0.02312 0.04518 1.99404 A24 1.92316 0.00213 -0.02228 0.01639 -0.00586 1.91730 A25 2.05926 -0.01027 -0.00040 -0.07059 -0.07158 1.98767 A26 1.85703 -0.00521 0.00955 -0.03050 -0.02016 1.83687 A27 1.75857 0.00413 -0.03057 0.06325 0.03358 1.79216 A28 1.90170 0.00196 0.02316 0.00295 0.02549 1.92718 A29 2.04807 0.00240 0.00803 0.01586 0.02359 2.07166 A30 1.88232 0.00244 0.01072 0.01863 0.03115 1.91348 A31 1.90404 0.00100 0.00664 0.01072 0.01625 1.92029 A32 1.91536 -0.00377 -0.01478 -0.02960 -0.04559 1.86977 A33 1.90518 -0.00333 -0.01166 -0.02665 -0.03781 1.86736 A34 1.79139 0.00118 0.00091 0.01109 0.01016 1.80154 D1 -0.00726 0.00025 0.00303 0.00255 0.00582 -0.00144 D2 3.13281 0.00049 0.00557 0.00201 0.00776 3.14057 D3 3.13746 0.00002 0.00004 0.00289 0.00305 3.14052 D4 -0.00565 0.00026 0.00257 0.00235 0.00500 -0.00066 D5 0.01300 -0.00023 -0.00080 -0.00308 -0.00381 0.00920 D6 -3.12997 -0.00015 -0.00014 -0.00192 -0.00217 -3.13214 D7 -3.13173 0.00001 0.00218 -0.00340 -0.00103 -3.13276 D8 0.00849 0.00008 0.00285 -0.00225 0.00060 0.00909 D9 -0.01400 0.00019 -0.00166 0.00350 0.00144 -0.01256 D10 3.09204 0.00117 0.00877 0.01642 0.02573 3.11777 D11 3.12913 -0.00005 -0.00422 0.00404 -0.00052 3.12861 D12 -0.04802 0.00093 0.00621 0.01696 0.02378 -0.02424 D13 0.02898 -0.00061 -0.00178 -0.00873 -0.01030 0.01868 D14 -3.11120 -0.00006 0.01003 -0.00793 0.00244 -3.10877 D15 -3.07277 -0.00187 -0.01388 -0.02382 -0.03780 -3.11057 D16 0.07023 -0.00133 -0.00207 -0.02302 -0.02506 0.04517 D17 -3.12909 -0.00090 -0.00827 -0.00768 -0.01550 3.13859 D18 -0.95660 -0.00213 -0.01330 -0.02002 -0.03266 -0.98926 D19 0.97680 0.00091 -0.00425 0.00712 0.00370 0.98050 D20 -0.02598 0.00024 0.00316 0.00658 0.01091 -0.01507 D21 2.14652 -0.00099 -0.00187 -0.00576 -0.00625 2.14026 D22 -2.20326 0.00205 0.00718 0.02138 0.03011 -2.17316 D23 -0.02371 0.00063 0.00406 0.00831 0.01245 -0.01126 D24 3.12618 0.00023 0.00024 0.00270 0.00310 3.12928 D25 3.11661 0.00013 -0.00639 0.00757 0.00063 3.11724 D26 -0.01669 -0.00027 -0.01021 0.00197 -0.00871 -0.02541 D27 -0.06097 0.00024 -0.00481 0.01461 0.00867 -0.05229 D28 1.99881 -0.00012 0.00709 0.00171 0.00815 2.00696 D29 -2.08572 -0.00401 0.01898 -0.03828 -0.01857 -2.10429 D30 3.08199 0.00077 0.00658 0.01538 0.02102 3.10301 D31 -1.14142 0.00041 0.01848 0.00249 0.02050 -1.12092 D32 1.05723 -0.00349 0.03038 -0.03751 -0.00623 1.05100 D33 0.00241 -0.00021 -0.00276 -0.00235 -0.00531 -0.00290 D34 -3.13781 -0.00028 -0.00343 -0.00349 -0.00694 3.13844 D35 3.13575 0.00018 0.00106 0.00318 0.00400 3.13975 D36 -0.00447 0.00011 0.00039 0.00204 0.00236 -0.00210 D37 -2.95042 0.00231 0.01816 0.03897 0.06247 -2.88795 D38 0.01873 -0.00232 -0.01052 -0.02122 -0.03105 -0.01232 D39 0.01430 0.00181 0.01250 0.01044 0.02384 0.03814 D40 -2.08471 -0.00183 0.02178 -0.00351 0.01822 -2.06649 D41 2.21545 -0.00390 0.00492 -0.02206 -0.01625 2.19920 D42 -0.01354 0.00107 0.00139 0.01102 0.01150 -0.00204 D43 -2.16935 -0.00089 -0.00700 -0.00129 -0.00947 -2.17882 D44 2.16318 0.00142 0.00678 0.01492 0.01875 2.18194 D45 3.05528 0.00015 -0.00685 -0.01018 -0.01131 3.04397 D46 0.89947 -0.00181 -0.01524 -0.02248 -0.03227 0.86720 D47 -1.05118 0.00050 -0.00146 -0.00628 -0.00405 -1.05523 Item Value Threshold Converged? Maximum Force 0.012286 0.000450 NO RMS Force 0.002967 0.000300 NO Maximum Displacement 0.106731 0.001800 NO RMS Displacement 0.028509 0.001200 NO Predicted change in Energy=-2.679230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.186672 -1.220737 -0.052346 2 6 0 -2.796016 -1.185086 -0.052407 3 6 0 -2.094360 0.044633 -0.017518 4 6 0 -2.828077 1.237666 0.001999 5 6 0 -4.238523 1.191805 0.009564 6 6 0 -4.916161 -0.022807 -0.015499 7 1 0 -4.707640 -2.176546 -0.080499 8 1 0 -2.239463 -2.121070 -0.080215 9 1 0 -4.804808 2.122218 0.036431 10 1 0 -6.003774 -0.043963 -0.006356 11 8 0 -0.777665 2.593677 0.041023 12 16 0 0.370579 1.512538 0.051686 13 8 0 1.679044 0.955345 0.207361 14 6 0 -2.209496 2.598233 -0.001699 15 1 0 -2.470850 3.127128 -0.937231 16 1 0 -2.475862 3.212114 0.874520 17 6 0 -0.612315 -0.046996 0.010439 18 1 0 -0.293111 -0.657268 0.879329 19 1 0 -0.252336 -0.633457 -0.856800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391113 0.000000 3 C 2.445434 1.416244 0.000000 4 C 2.809356 2.423575 1.400732 0.000000 5 C 2.413893 2.781057 2.431908 1.411212 0.000000 6 C 1.403050 2.418113 2.822608 2.439097 1.391080 7 H 1.088930 2.153622 3.430282 3.898256 3.402053 8 H 2.145459 1.089307 2.171463 3.410913 3.870328 9 H 3.400782 3.870581 3.415523 2.165890 1.089526 10 H 2.165358 3.404996 3.910434 3.424572 2.154875 11 O 5.116620 4.285034 2.869623 2.458553 3.734137 12 S 5.315087 4.161169 2.869748 3.210829 4.620440 13 O 6.261741 4.967402 3.888257 4.520622 5.925592 14 C 4.300736 3.828849 2.556244 1.494590 2.468830 15 H 4.757204 4.414049 3.238733 2.140053 2.786855 16 H 4.841087 4.505226 3.312735 2.187189 2.817228 17 C 3.762664 2.463280 1.485137 2.561255 3.831972 18 H 4.042936 2.722362 2.131079 3.284287 4.443179 19 H 4.058453 2.724270 2.134772 3.297435 4.468988 6 7 8 9 10 6 C 0.000000 7 H 2.164785 0.000000 8 H 3.401706 2.468800 0.000000 9 H 2.148541 4.301451 4.959847 0.000000 10 H 1.087857 2.496672 4.299984 2.476225 0.000000 11 O 4.896564 6.181787 4.937650 4.054649 5.854196 12 S 5.505581 6.278146 4.475804 5.211197 6.561893 13 O 6.671070 7.119082 4.990163 6.590230 7.750483 14 C 3.767769 5.389383 4.720051 2.638880 4.623610 15 H 4.092826 5.819464 5.322743 2.721253 4.837757 16 H 4.148724 5.910207 5.423122 2.704488 4.880998 17 C 4.303992 4.616810 2.637729 4.720503 5.391486 18 H 4.751405 4.766292 2.617580 5.365764 5.811390 19 H 4.778279 4.778441 2.600914 5.395980 5.843783 11 12 13 14 15 11 O 0.000000 12 S 1.577162 0.000000 13 O 2.957569 1.430657 0.000000 14 C 1.432476 2.799709 4.226527 0.000000 15 H 2.026925 3.414465 4.821654 1.106009 0.000000 16 H 1.990241 3.415823 4.775076 1.102524 1.813750 17 C 2.646021 1.843889 2.508743 3.090044 3.798327 18 H 3.392078 2.415271 2.634665 3.879050 4.729068 19 H 3.390641 2.412190 2.717896 3.873693 4.366952 16 17 18 19 16 H 0.000000 17 C 3.852433 0.000000 18 H 4.442583 1.108736 0.000000 19 H 4.767594 1.107080 1.736771 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.964892 -1.138782 0.000322 2 6 0 1.636399 -1.550142 0.033239 3 6 0 0.577506 -0.609704 0.024988 4 6 0 0.890173 0.755423 -0.001806 5 6 0 2.240490 1.163449 -0.042772 6 6 0 3.271557 0.229637 -0.043658 7 1 0 3.764841 -1.877556 0.008341 8 1 0 1.409479 -2.615038 0.066305 9 1 0 2.478432 2.226181 -0.075173 10 1 0 4.308175 0.557733 -0.078438 11 8 0 -1.486638 1.383787 0.018436 12 16 0 -2.228455 -0.008009 0.025694 13 8 0 -3.293273 -0.954656 -0.103919 14 6 0 -0.130951 1.846404 0.027658 15 1 0 -0.029426 2.430788 0.961169 16 1 0 -0.096870 2.513566 -0.849435 17 6 0 -0.797510 -1.170890 0.030980 18 1 0 -0.926130 -1.850912 -0.835231 19 1 0 -0.929248 -1.842037 0.901515 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3662246 0.6640282 0.5222489 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 338.0519846246 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000491 0.000184 -0.001658 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.444254754382E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 0.9987 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 0.000342355 0.000868670 -0.000082840 2 6 -0.000915346 0.001259618 -0.000037466 3 6 -0.000635576 -0.001905266 0.000388658 4 6 -0.003311164 -0.002188269 0.002121230 5 6 0.000750936 -0.000781235 -0.000000585 6 6 0.000903029 -0.000328797 0.000039320 7 1 -0.000187078 0.000271251 0.000087746 8 1 0.000384993 0.000349127 0.000180949 9 1 0.000074582 0.000106925 -0.000093561 10 1 0.000031764 -0.000267212 -0.000092203 11 8 0.000830030 0.000326120 -0.002493217 12 16 0.002112240 0.010101590 -0.003943240 13 8 0.003924830 -0.002065425 0.003029410 14 6 0.006465390 -0.001634707 0.000646077 15 1 0.000525118 0.002943344 -0.000719613 16 1 -0.005202784 0.000286624 0.001612641 17 6 -0.007832552 -0.007652927 -0.000303534 18 1 0.000820955 0.000091993 0.001333309 19 1 0.000918279 0.000218577 -0.001673081 ------------------------------------------------------------------- Cartesian Forces: Max 0.010101590 RMS 0.002644215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009563600 RMS 0.001462887 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -3.24D-03 DEPred=-2.68D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 2.4000D+00 6.3105D-01 Trust test= 1.21D+00 RLast= 2.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01824 0.01839 0.02013 0.02022 Eigenvalues --- 0.02122 0.02153 0.02200 0.02285 0.02401 Eigenvalues --- 0.04173 0.04773 0.05671 0.06606 0.07909 Eigenvalues --- 0.08039 0.10067 0.11232 0.12471 0.12641 Eigenvalues --- 0.15890 0.16000 0.16007 0.16026 0.16441 Eigenvalues --- 0.22001 0.22608 0.23307 0.24296 0.24642 Eigenvalues --- 0.24923 0.33654 0.33684 0.33690 0.33720 Eigenvalues --- 0.36823 0.37231 0.37271 0.38652 0.39534 Eigenvalues --- 0.40258 0.40557 0.42205 0.44406 0.45221 Eigenvalues --- 0.48073 0.48461 0.51770 0.67723 0.88809 Eigenvalues --- 1.10993 RFO step: Lambda=-6.29720813D-04 EMin= 1.80613560D-02 Quartic linear search produced a step of 0.33872. Iteration 1 RMS(Cart)= 0.01370919 RMS(Int)= 0.00055024 Iteration 2 RMS(Cart)= 0.00031341 RMS(Int)= 0.00045642 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00045642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62882 -0.00086 0.00001 -0.00329 -0.00328 2.62555 R2 2.65138 -0.00134 0.00249 -0.00580 -0.00331 2.64807 R3 2.05778 -0.00015 0.00167 -0.00169 -0.00002 2.05776 R4 2.67631 -0.00157 0.00330 -0.00779 -0.00450 2.67182 R5 2.05849 -0.00011 0.00076 -0.00128 -0.00051 2.05798 R6 2.64700 -0.00032 0.00269 -0.00467 -0.00196 2.64504 R7 2.80650 -0.00032 -0.00934 0.00177 -0.00757 2.79893 R8 2.66680 -0.00105 0.00007 -0.00399 -0.00393 2.66287 R9 2.82437 0.00328 0.00218 0.00465 0.00689 2.83126 R10 2.62876 -0.00058 0.00030 -0.00261 -0.00231 2.62645 R11 2.05891 0.00005 -0.00018 -0.00003 -0.00021 2.05870 R12 2.05575 -0.00003 0.00097 -0.00100 -0.00002 2.05573 R13 2.98040 -0.00010 0.00135 0.00134 0.00265 2.98306 R14 2.70699 0.00096 -0.01618 0.00466 -0.01152 2.69547 R15 2.70355 0.00472 0.00215 0.00455 0.00670 2.71025 R16 3.48445 0.00956 0.01300 0.00990 0.02285 3.50730 R17 2.09005 0.00189 0.00028 0.00438 0.00466 2.09471 R18 2.08347 0.00270 0.00183 0.00573 0.00756 2.09103 R19 2.09521 0.00123 -0.00563 0.00480 -0.00083 2.09437 R20 2.09208 0.00149 -0.00532 0.00550 0.00018 2.09226 A1 2.09195 -0.00002 0.00093 0.00003 0.00095 2.09290 A2 2.09527 0.00031 0.00026 0.00139 0.00165 2.09692 A3 2.09597 -0.00029 -0.00119 -0.00141 -0.00260 2.09336 A4 2.11475 0.00017 -0.00090 0.00063 -0.00028 2.11447 A5 2.08144 0.00044 0.00192 0.00258 0.00450 2.08594 A6 2.08700 -0.00061 -0.00102 -0.00321 -0.00423 2.08277 A7 2.07188 0.00006 -0.00134 0.00031 -0.00105 2.07083 A8 2.02784 0.00066 0.00699 0.00037 0.00737 2.03521 A9 2.18341 -0.00071 -0.00546 -0.00073 -0.00628 2.17712 A10 2.08969 -0.00026 0.00229 0.00006 0.00233 2.09203 A11 2.16339 0.00022 -0.00668 -0.00031 -0.00702 2.15637 A12 2.03002 0.00004 0.00437 0.00030 0.00468 2.03470 A13 2.11197 0.00004 -0.00164 -0.00050 -0.00216 2.10981 A14 2.08501 -0.00014 -0.00078 0.00074 -0.00003 2.08498 A15 2.08620 0.00010 0.00243 -0.00024 0.00220 2.08840 A16 2.08598 0.00002 0.00073 -0.00043 0.00031 2.08628 A17 2.09836 -0.00029 -0.00105 -0.00108 -0.00213 2.09623 A18 2.09885 0.00027 0.00032 0.00151 0.00182 2.10067 A19 2.38926 -0.00086 -0.00674 -0.00235 -0.00929 2.37997 A20 2.77506 0.00004 0.02040 -0.00444 0.01469 2.78975 A21 1.76353 -0.00081 -0.00415 -0.00204 -0.00617 1.75736 A22 1.73205 0.00050 -0.01842 0.00295 -0.01501 1.71704 A23 1.99404 0.00173 0.01530 0.00331 0.01874 2.01279 A24 1.91730 0.00207 -0.00199 0.01119 0.00915 1.92645 A25 1.98767 -0.00423 -0.02425 -0.01791 -0.04266 1.94502 A26 1.83687 -0.00194 -0.00683 -0.00457 -0.01146 1.82541 A27 1.79216 0.00324 0.01138 0.02283 0.03489 1.82705 A28 1.92718 -0.00075 0.00863 -0.01438 -0.00622 1.92097 A29 2.07166 0.00044 0.00799 0.00240 0.01030 2.08196 A30 1.91348 0.00040 0.01055 -0.00160 0.00953 1.92300 A31 1.92029 0.00038 0.00550 0.00195 0.00711 1.92740 A32 1.86977 -0.00077 -0.01544 -0.00261 -0.01850 1.85127 A33 1.86736 -0.00099 -0.01281 -0.00461 -0.01719 1.85017 A34 1.80154 0.00051 0.00344 0.00479 0.00753 1.80908 D1 -0.00144 0.00006 0.00197 -0.00139 0.00063 -0.00081 D2 3.14057 0.00013 0.00263 -0.00242 0.00021 3.14078 D3 3.14052 -0.00002 0.00103 -0.00070 0.00038 3.14090 D4 -0.00066 0.00006 0.00169 -0.00173 -0.00004 -0.00070 D5 0.00920 -0.00013 -0.00129 -0.00305 -0.00429 0.00491 D6 -3.13214 -0.00011 -0.00074 -0.00303 -0.00378 -3.13592 D7 -3.13276 -0.00006 -0.00035 -0.00374 -0.00404 -3.13680 D8 0.00909 -0.00004 0.00020 -0.00373 -0.00353 0.00556 D9 -0.01256 0.00017 0.00049 0.00568 0.00598 -0.00658 D10 3.11777 0.00046 0.00872 0.00138 0.01016 3.12793 D11 3.12861 0.00010 -0.00018 0.00671 0.00641 3.13502 D12 -0.02424 0.00039 0.00805 0.00241 0.01058 -0.01366 D13 0.01868 -0.00031 -0.00349 -0.00552 -0.00886 0.00982 D14 -3.10877 -0.00022 0.00083 -0.00966 -0.00860 -3.11737 D15 -3.11057 -0.00065 -0.01280 -0.00082 -0.01350 -3.12407 D16 0.04517 -0.00055 -0.00849 -0.00495 -0.01325 0.03193 D17 3.13859 -0.00028 -0.00525 0.00382 -0.00113 3.13747 D18 -0.98926 -0.00063 -0.01106 0.00066 -0.01013 -0.99939 D19 0.98050 0.00040 0.00125 0.00656 0.00818 0.98868 D20 -0.01507 0.00005 0.00369 -0.00078 0.00338 -0.01169 D21 2.14026 -0.00031 -0.00212 -0.00393 -0.00562 2.13464 D22 -2.17316 0.00073 0.01020 0.00197 0.01268 -2.16048 D23 -0.01126 0.00024 0.00422 0.00121 0.00537 -0.00589 D24 3.12928 0.00017 0.00105 0.00498 0.00604 3.13532 D25 3.11724 0.00016 0.00021 0.00502 0.00504 3.12228 D26 -0.02541 0.00009 -0.00295 0.00880 0.00571 -0.01970 D27 -0.05229 0.00024 0.00294 0.00707 0.00962 -0.04267 D28 2.00696 0.00033 0.00276 0.01125 0.01389 2.02085 D29 -2.10429 -0.00217 -0.00629 -0.01226 -0.01794 -2.12223 D30 3.10301 0.00033 0.00712 0.00307 0.00988 3.11289 D31 -1.12092 0.00043 0.00694 0.00725 0.01415 -1.10677 D32 1.05100 -0.00208 -0.00211 -0.01626 -0.01768 1.03333 D33 -0.00290 -0.00001 -0.00180 0.00315 0.00131 -0.00159 D34 3.13844 -0.00003 -0.00235 0.00314 0.00080 3.13924 D35 3.13975 0.00006 0.00135 -0.00062 0.00064 3.14039 D36 -0.00210 0.00003 0.00080 -0.00063 0.00013 -0.00197 D37 -2.88795 0.00193 0.02116 0.03543 0.05834 -2.82961 D38 -0.01232 -0.00092 -0.01052 -0.00044 -0.01048 -0.02280 D39 0.03814 0.00060 0.00807 -0.00431 0.00388 0.04202 D40 -2.06649 -0.00165 0.00617 -0.01702 -0.01057 -2.07706 D41 2.19920 -0.00140 -0.00550 -0.00876 -0.01351 2.18569 D42 -0.00204 0.00053 0.00389 0.00308 0.00652 0.00448 D43 -2.17882 0.00032 -0.00321 0.00575 0.00211 -2.17671 D44 2.18194 0.00051 0.00635 0.00349 0.00876 2.19070 D45 3.04397 -0.00047 -0.00383 -0.01070 -0.01261 3.03137 D46 0.86720 -0.00068 -0.01093 -0.00803 -0.01702 0.85018 D47 -1.05523 -0.00049 -0.00137 -0.01029 -0.01037 -1.06560 Item Value Threshold Converged? Maximum Force 0.009564 0.000450 NO RMS Force 0.001463 0.000300 NO Maximum Displacement 0.061137 0.001800 NO RMS Displacement 0.013845 0.001200 NO Predicted change in Energy=-5.643320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.188950 -1.219231 -0.047110 2 6 0 -2.799954 -1.186805 -0.043448 3 6 0 -2.097087 0.039634 -0.014457 4 6 0 -2.829220 1.232463 0.002665 5 6 0 -4.237751 1.191297 0.002858 6 6 0 -4.916012 -0.021596 -0.020805 7 1 0 -4.713605 -2.173140 -0.070265 8 1 0 -2.241408 -2.121487 -0.063224 9 1 0 -4.801023 2.123593 0.022189 10 1 0 -6.003633 -0.043482 -0.018248 11 8 0 -0.772403 2.601984 0.040178 12 16 0 0.378583 1.521666 0.036613 13 8 0 1.678075 0.938330 0.203860 14 6 0 -2.198268 2.591365 0.003385 15 1 0 -2.457666 3.137849 -0.925475 16 1 0 -2.506045 3.179762 0.888517 17 6 0 -0.618417 -0.043472 0.004901 18 1 0 -0.280389 -0.640234 0.875493 19 1 0 -0.252333 -0.621068 -0.865846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389380 0.000000 3 C 2.441659 1.413865 0.000000 4 C 2.803952 2.419884 1.399697 0.000000 5 C 2.411540 2.779347 2.430858 1.409132 0.000000 6 C 1.401300 2.415766 2.819597 2.434730 1.389858 7 H 1.088917 2.153054 3.427193 3.892860 3.398709 8 H 2.146450 1.089035 2.166484 3.405708 3.868371 9 H 3.399104 3.868762 3.414015 2.163909 1.089415 10 H 2.162474 3.401674 3.907433 3.421312 2.154871 11 O 5.126607 4.298008 2.885032 2.471334 3.741666 12 S 5.327466 4.176759 2.885822 3.220992 4.628263 13 O 6.256200 4.962872 3.886793 4.521360 5.924642 14 C 4.299536 3.826067 2.553799 1.498238 2.473799 15 H 4.770013 4.426936 3.249448 2.151742 2.796349 16 H 4.801948 4.474577 3.292873 2.163596 2.781580 17 C 3.759498 2.463463 1.481130 2.552580 3.824165 18 H 4.057497 2.737041 2.134155 3.281060 4.447101 19 H 4.065105 2.736196 2.136470 3.290932 4.463504 6 7 8 9 10 6 C 0.000000 7 H 2.161610 0.000000 8 H 3.400713 2.472747 0.000000 9 H 2.148699 4.298617 4.957785 0.000000 10 H 1.087845 2.490446 4.298194 2.478734 0.000000 11 O 4.904731 6.192502 4.947712 4.056964 5.862395 12 S 5.515223 6.292329 4.488529 5.214484 6.571559 13 O 6.667376 7.114068 4.979574 6.589124 7.747382 14 C 3.770183 5.388215 4.713521 2.644522 4.628574 15 H 4.104142 5.833288 5.333935 2.723619 4.849517 16 H 4.108953 5.869084 5.392503 2.670756 4.841968 17 C 4.297727 4.616460 2.637591 4.710697 5.385266 18 H 4.761833 4.785150 2.630759 5.366842 5.823264 19 H 4.777380 4.790076 2.617609 5.386311 5.842044 11 12 13 14 15 11 O 0.000000 12 S 1.578566 0.000000 13 O 2.966375 1.434200 0.000000 14 C 1.426379 2.790255 4.218857 0.000000 15 H 2.014882 3.403230 4.818469 1.108473 0.000000 16 H 2.014701 3.434546 4.795793 1.106524 1.815121 17 C 2.650169 1.855983 2.505473 3.072182 3.790679 18 H 3.384052 2.410763 2.603562 3.857728 4.717832 19 H 3.388129 2.409107 2.702307 3.855120 4.358498 16 17 18 19 16 H 0.000000 17 C 3.838379 0.000000 18 H 4.421095 1.108294 0.000000 19 H 4.754294 1.107174 1.741670 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.968319 -1.134961 -0.001085 2 6 0 1.642469 -1.549398 0.026132 3 6 0 0.583219 -0.612928 0.020883 4 6 0 0.893953 0.751607 -0.004402 5 6 0 2.241012 1.164024 -0.035963 6 6 0 3.272497 0.232496 -0.035405 7 1 0 3.771346 -1.870395 0.004090 8 1 0 1.413470 -2.613771 0.051969 9 1 0 2.475263 2.227651 -0.061474 10 1 0 4.309426 0.560327 -0.062117 11 8 0 -1.493526 1.389688 0.012675 12 16 0 -2.237274 -0.002517 0.034406 13 8 0 -3.284835 -0.971672 -0.108020 14 6 0 -0.138985 1.836623 0.017913 15 1 0 -0.047020 2.438090 0.944462 16 1 0 -0.056461 2.491978 -0.869835 17 6 0 -0.790894 -1.165555 0.033613 18 1 0 -0.939867 -1.839805 -0.833284 19 1 0 -0.932427 -1.829376 0.908339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3672789 0.6627780 0.5215368 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 338.0322548722 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000350 0.000132 -0.000562 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.451103632171E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9987 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 -0.000914130 -0.000945114 -0.000100027 2 6 0.000835474 -0.000511781 0.000052305 3 6 -0.000547369 -0.000453120 0.000278806 4 6 0.000273540 0.000143247 -0.000000881 5 6 0.000376469 0.000938795 0.000068199 6 6 -0.000976892 -0.000258867 0.000128982 7 1 -0.000076608 -0.000036396 0.000035863 8 1 0.000168347 -0.000197436 0.000082931 9 1 -0.000144624 0.000137261 -0.000058594 10 1 -0.000137981 -0.000030217 -0.000072499 11 8 0.001766948 0.000256830 -0.000583159 12 16 0.002122063 0.005144620 -0.004518088 13 8 0.001561966 -0.000014504 0.003266380 14 6 -0.000844113 -0.001089257 0.001393793 15 1 -0.000082370 0.001719954 -0.000027479 16 1 -0.001091318 0.001114192 0.000390455 17 6 -0.002490508 -0.004900990 -0.000141872 18 1 0.000037458 -0.000705611 0.001125929 19 1 0.000163647 -0.000311606 -0.001321046 ------------------------------------------------------------------- Cartesian Forces: Max 0.005144620 RMS 0.001432014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006437743 RMS 0.000927093 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -6.85D-04 DEPred=-5.64D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.4000D+00 3.4766D-01 Trust test= 1.21D+00 RLast= 1.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01762 0.01821 0.01836 0.02012 0.02021 Eigenvalues --- 0.02123 0.02154 0.02199 0.02285 0.02395 Eigenvalues --- 0.03356 0.04378 0.05597 0.06513 0.07893 Eigenvalues --- 0.08016 0.10262 0.12184 0.12636 0.12865 Eigenvalues --- 0.15991 0.16000 0.16007 0.16044 0.17529 Eigenvalues --- 0.22000 0.22606 0.23211 0.24231 0.24626 Eigenvalues --- 0.24940 0.33656 0.33684 0.33688 0.33728 Eigenvalues --- 0.36842 0.37231 0.37271 0.38381 0.39519 Eigenvalues --- 0.40330 0.40518 0.42207 0.44180 0.44754 Eigenvalues --- 0.47773 0.48458 0.53835 0.63961 0.86881 Eigenvalues --- 1.10212 RFO step: Lambda=-2.94788439D-04 EMin= 1.76223859D-02 Quartic linear search produced a step of 0.32371. Iteration 1 RMS(Cart)= 0.00777584 RMS(Int)= 0.00013047 Iteration 2 RMS(Cart)= 0.00010211 RMS(Int)= 0.00008745 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62555 0.00133 -0.00106 0.00322 0.00216 2.62771 R2 2.64807 0.00090 -0.00107 0.00315 0.00208 2.65015 R3 2.05776 0.00007 -0.00001 0.00045 0.00045 2.05820 R4 2.67182 0.00089 -0.00146 0.00285 0.00139 2.67321 R5 2.05798 0.00025 -0.00017 0.00094 0.00077 2.05875 R6 2.64504 0.00163 -0.00063 0.00378 0.00310 2.64814 R7 2.79893 0.00115 -0.00245 0.00164 -0.00082 2.79811 R8 2.66287 0.00055 -0.00127 0.00109 -0.00019 2.66269 R9 2.83126 0.00152 0.00223 0.00172 0.00392 2.83518 R10 2.62645 0.00138 -0.00075 0.00317 0.00242 2.62888 R11 2.05870 0.00019 -0.00007 0.00055 0.00048 2.05918 R12 2.05573 0.00014 -0.00001 0.00054 0.00053 2.05626 R13 2.98306 0.00042 0.00086 0.00159 0.00249 2.98554 R14 2.69547 0.00199 -0.00373 0.00075 -0.00297 2.69249 R15 2.71025 0.00180 0.00217 0.00169 0.00386 2.71410 R16 3.50730 0.00644 0.00740 0.00964 0.01707 3.52437 R17 2.09471 0.00089 0.00151 0.00151 0.00302 2.09773 R18 2.09103 0.00121 0.00245 0.00231 0.00475 2.09578 R19 2.09437 0.00128 -0.00027 0.00220 0.00193 2.09630 R20 2.09226 0.00126 0.00006 0.00207 0.00213 2.09439 A1 2.09290 -0.00019 0.00031 -0.00054 -0.00023 2.09267 A2 2.09692 0.00015 0.00053 0.00031 0.00085 2.09777 A3 2.09336 0.00005 -0.00084 0.00022 -0.00062 2.09275 A4 2.11447 -0.00002 -0.00009 -0.00041 -0.00051 2.11397 A5 2.08594 0.00006 0.00146 0.00022 0.00169 2.08763 A6 2.08277 -0.00003 -0.00137 0.00018 -0.00118 2.08159 A7 2.07083 0.00027 -0.00034 0.00070 0.00036 2.07119 A8 2.03521 -0.00011 0.00239 0.00006 0.00247 2.03768 A9 2.17712 -0.00016 -0.00203 -0.00078 -0.00284 2.17429 A10 2.09203 -0.00041 0.00076 -0.00050 0.00027 2.09230 A11 2.15637 0.00102 -0.00227 0.00195 -0.00038 2.15599 A12 2.03470 -0.00061 0.00152 -0.00140 0.00015 2.03486 A13 2.10981 0.00026 -0.00070 0.00029 -0.00043 2.10938 A14 2.08498 -0.00008 -0.00001 0.00027 0.00027 2.08525 A15 2.08840 -0.00019 0.00071 -0.00056 0.00016 2.08856 A16 2.08628 0.00010 0.00010 0.00047 0.00056 2.08685 A17 2.09623 -0.00008 -0.00069 -0.00015 -0.00084 2.09539 A18 2.10067 -0.00002 0.00059 -0.00032 0.00027 2.10094 A19 2.37997 0.00022 -0.00301 -0.00040 -0.00331 2.37666 A20 2.78975 -0.00197 0.00476 -0.00780 -0.00355 2.78621 A21 1.75736 0.00012 -0.00200 0.00097 -0.00119 1.75617 A22 1.71704 0.00153 -0.00486 0.00140 -0.00378 1.71326 A23 2.01279 -0.00026 0.00607 0.00035 0.00640 2.01919 A24 1.92645 0.00107 0.00296 0.00632 0.00926 1.93571 A25 1.94502 -0.00005 -0.01381 0.00036 -0.01356 1.93146 A26 1.82541 -0.00047 -0.00371 -0.00280 -0.00660 1.81881 A27 1.82705 0.00060 0.01129 0.00319 0.01466 1.84170 A28 1.92097 -0.00101 -0.00201 -0.00835 -0.01041 1.91055 A29 2.08196 -0.00093 0.00334 -0.00180 0.00160 2.08356 A30 1.92300 -0.00022 0.00308 -0.00169 0.00142 1.92442 A31 1.92740 0.00034 0.00230 0.00149 0.00375 1.93114 A32 1.85127 0.00063 -0.00599 0.00082 -0.00525 1.84602 A33 1.85017 0.00015 -0.00557 -0.00174 -0.00730 1.84287 A34 1.80908 0.00018 0.00244 0.00372 0.00606 1.81514 D1 -0.00081 -0.00002 0.00020 -0.00071 -0.00050 -0.00131 D2 3.14078 -0.00003 0.00007 -0.00139 -0.00134 3.13944 D3 3.14090 -0.00001 0.00012 0.00014 0.00027 3.14117 D4 -0.00070 -0.00001 -0.00001 -0.00055 -0.00057 -0.00127 D5 0.00491 -0.00003 -0.00139 -0.00058 -0.00195 0.00295 D6 -3.13592 -0.00003 -0.00122 -0.00114 -0.00236 -3.13828 D7 -3.13680 -0.00004 -0.00131 -0.00142 -0.00272 -3.13952 D8 0.00556 -0.00005 -0.00114 -0.00198 -0.00313 0.00243 D9 -0.00658 0.00008 0.00194 0.00220 0.00411 -0.00247 D10 3.12793 0.00003 0.00329 0.00034 0.00359 3.13151 D11 3.13502 0.00008 0.00208 0.00288 0.00495 3.13997 D12 -0.01366 0.00003 0.00343 0.00102 0.00442 -0.00924 D13 0.00982 -0.00009 -0.00287 -0.00241 -0.00524 0.00457 D14 -3.11737 -0.00018 -0.00279 -0.00647 -0.00921 -3.12658 D15 -3.12407 -0.00003 -0.00437 -0.00039 -0.00470 -3.12876 D16 0.03193 -0.00012 -0.00429 -0.00445 -0.00866 0.02327 D17 3.13747 -0.00008 -0.00037 -0.00014 -0.00042 3.13704 D18 -0.99939 -0.00014 -0.00328 -0.00196 -0.00520 -1.00459 D19 0.98868 0.00014 0.00265 0.00241 0.00511 0.99379 D20 -0.01169 -0.00013 0.00109 -0.00213 -0.00097 -0.01266 D21 2.13464 -0.00019 -0.00182 -0.00395 -0.00574 2.12890 D22 -2.16048 0.00009 0.00410 0.00042 0.00457 -2.15591 D23 -0.00589 0.00004 0.00174 0.00118 0.00289 -0.00300 D24 3.13532 0.00003 0.00195 0.00094 0.00289 3.13820 D25 3.12228 0.00014 0.00163 0.00500 0.00659 3.12886 D26 -0.01970 0.00013 0.00185 0.00475 0.00658 -0.01312 D27 -0.04267 0.00025 0.00311 0.00888 0.01198 -0.03070 D28 2.02085 0.00026 0.00450 0.01013 0.01466 2.03551 D29 -2.12223 -0.00032 -0.00581 0.00416 -0.00151 -2.12374 D30 3.11289 0.00016 0.00320 0.00494 0.00813 3.12101 D31 -1.10677 0.00016 0.00458 0.00619 0.01081 -1.09596 D32 1.03333 -0.00041 -0.00572 0.00021 -0.00536 1.02797 D33 -0.00159 0.00002 0.00042 0.00035 0.00077 -0.00082 D34 3.13924 0.00002 0.00026 0.00091 0.00117 3.14041 D35 3.14039 0.00003 0.00021 0.00059 0.00078 3.14117 D36 -0.00197 0.00003 0.00004 0.00115 0.00118 -0.00079 D37 -2.82961 0.00179 0.01888 0.04644 0.06545 -2.76416 D38 -0.02280 -0.00014 -0.00339 0.00191 -0.00138 -0.02418 D39 0.04202 -0.00010 0.00126 -0.00784 -0.00661 0.03541 D40 -2.07706 -0.00096 -0.00342 -0.01398 -0.01733 -2.09439 D41 2.18569 0.00012 -0.00437 -0.00484 -0.00900 2.17669 D42 0.00448 0.00024 0.00211 0.00333 0.00536 0.00983 D43 -2.17671 0.00068 0.00068 0.00625 0.00687 -2.16984 D44 2.19070 0.00015 0.00284 0.00248 0.00518 2.19588 D45 3.03137 -0.00104 -0.00408 -0.01388 -0.01779 3.01358 D46 0.85018 -0.00060 -0.00551 -0.01097 -0.01627 0.83391 D47 -1.06560 -0.00113 -0.00336 -0.01474 -0.01796 -1.08356 Item Value Threshold Converged? Maximum Force 0.006438 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.029466 0.001800 NO RMS Displacement 0.007772 0.001200 NO Predicted change in Energy=-1.943472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.192186 -1.221413 -0.043841 2 6 0 -2.801994 -1.191253 -0.039758 3 6 0 -2.097351 0.035135 -0.016322 4 6 0 -2.828565 1.230463 -0.000136 5 6 0 -4.237066 1.191799 -0.001792 6 6 0 -4.917558 -0.021361 -0.022928 7 1 0 -4.719342 -2.174312 -0.062397 8 1 0 -2.243210 -2.126370 -0.054029 9 1 0 -4.799087 2.125211 0.014071 10 1 0 -6.005488 -0.042059 -0.022942 11 8 0 -0.769693 2.606797 0.034377 12 16 0 0.383325 1.526774 0.023122 13 8 0 1.679937 0.939347 0.214211 14 6 0 -2.194124 2.590014 0.006379 15 1 0 -2.455249 3.153442 -0.913741 16 1 0 -2.515300 3.167521 0.897054 17 6 0 -0.618957 -0.045852 -0.000649 18 1 0 -0.275767 -0.635323 0.874179 19 1 0 -0.249829 -0.621133 -0.873077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390525 0.000000 3 C 2.442950 1.414602 0.000000 4 C 2.805898 2.422186 1.401337 0.000000 5 C 2.413996 2.782052 2.432378 1.409033 0.000000 6 C 1.402401 2.417549 2.820781 2.435462 1.391141 7 H 1.089154 2.154795 3.429084 3.895049 3.401025 8 H 2.148850 1.089443 2.166749 3.407913 3.871490 9 H 3.401702 3.871720 3.415951 2.164194 1.089669 10 H 2.163187 3.403425 3.908905 3.422378 2.156426 11 O 5.135636 4.308239 2.894596 2.476780 3.745157 12 S 5.337819 4.187825 2.894874 3.225613 4.632584 13 O 6.262372 4.969070 3.890842 4.522973 5.926324 14 C 4.303690 3.830093 2.556812 1.500312 2.475617 15 H 4.786756 4.445273 3.264550 2.161455 2.802600 16 H 4.791657 4.467519 3.289496 2.157610 2.770538 17 C 3.761884 2.465588 1.480694 2.551734 3.823937 18 H 4.065046 2.743385 2.135574 3.280604 4.449448 19 H 4.073100 2.744631 2.139639 3.292463 4.465862 6 7 8 9 10 6 C 0.000000 7 H 2.162417 0.000000 8 H 3.403552 2.476610 0.000000 9 H 2.150157 4.300943 4.961158 0.000000 10 H 1.088127 2.490428 4.301169 2.480692 0.000000 11 O 4.910731 6.202265 4.958017 4.058122 5.867987 12 S 5.522518 6.304170 4.500011 5.216858 6.578776 13 O 6.671292 7.121949 4.986146 6.589696 7.751462 14 C 3.773225 5.392611 4.717026 2.646117 4.631972 15 H 4.115323 5.851142 5.353548 2.722439 4.858904 16 H 4.097094 5.857776 5.385525 2.661157 4.830033 17 C 4.298729 4.620315 2.640000 4.710332 5.386579 18 H 4.767387 4.794896 2.637352 5.368497 5.829794 19 H 4.782277 4.800637 2.628716 5.387503 5.846851 11 12 13 14 15 11 O 0.000000 12 S 1.579882 0.000000 13 O 2.968741 1.436242 0.000000 14 C 1.424805 2.788190 4.216189 0.000000 15 H 2.009688 3.403125 4.824340 1.110071 0.000000 16 H 2.026269 3.443521 4.799068 1.109040 1.811845 17 C 2.657159 1.865017 2.510318 3.070667 3.800156 18 H 3.385347 2.415236 2.596136 3.851749 4.722450 19 H 3.393121 2.411962 2.709482 3.855541 4.371836 16 17 18 19 16 H 0.000000 17 C 3.837676 0.000000 18 H 4.413350 1.109314 0.000000 19 H 4.756010 1.108303 1.747506 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974514 -1.132314 -0.002728 2 6 0 1.648755 -1.550912 0.023698 3 6 0 0.586790 -0.616394 0.021763 4 6 0 0.894171 0.750565 -0.004433 5 6 0 2.239942 1.166994 -0.033727 6 6 0 3.274741 0.237228 -0.033498 7 1 0 3.780403 -1.864976 -0.000434 8 1 0 1.420869 -2.616031 0.045509 9 1 0 2.471406 2.231536 -0.057209 10 1 0 4.311243 0.567554 -0.057343 11 8 0 -1.498191 1.391457 0.012876 12 16 0 -2.242049 -0.002006 0.043928 13 8 0 -3.284768 -0.975703 -0.121726 14 6 0 -0.143791 1.833789 0.009679 15 1 0 -0.057315 2.453388 0.926672 16 1 0 -0.045339 2.481854 -0.884910 17 6 0 -0.786974 -1.168628 0.037973 18 1 0 -0.941750 -1.839177 -0.832077 19 1 0 -0.931940 -1.830052 0.915378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3627731 0.6611596 0.5203943 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8065004195 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000178 0.000047 -0.000551 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.454189985527E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9987 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 -0.000441871 0.000243358 0.000001714 2 6 0.000492692 0.000399279 0.000053157 3 6 -0.001424608 0.000313790 0.000248705 4 6 0.001606431 -0.000059886 -0.000746199 5 6 0.000273710 -0.000076482 0.000019635 6 6 0.000150126 -0.000411684 0.000043684 7 1 0.000118845 0.000144455 0.000003969 8 1 -0.000115913 0.000020060 0.000004492 9 1 -0.000094351 -0.000089088 -0.000047590 10 1 0.000116829 0.000043587 -0.000031031 11 8 0.001824789 0.000009029 0.000236432 12 16 0.001748691 0.001742785 -0.005414285 13 8 -0.000275942 0.000953445 0.003700293 14 6 -0.003322608 -0.000886306 0.001865971 15 1 -0.000313722 0.000523894 0.000237349 16 1 0.000680056 0.000819195 -0.000107034 17 6 -0.000411845 -0.003138486 0.000071159 18 1 -0.000236128 -0.000496113 0.000321051 19 1 -0.000375182 -0.000054831 -0.000461470 ------------------------------------------------------------------- Cartesian Forces: Max 0.005414285 RMS 0.001238920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003250714 RMS 0.000663432 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.09D-04 DEPred=-1.94D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 9.00D-02 DXNew= 2.4000D+00 2.6995D-01 Trust test= 1.59D+00 RLast= 9.00D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00926 0.01822 0.01830 0.01962 0.02016 Eigenvalues --- 0.02024 0.02124 0.02154 0.02203 0.02288 Eigenvalues --- 0.02526 0.04354 0.05566 0.06486 0.07927 Eigenvalues --- 0.08153 0.09715 0.12510 0.12646 0.13791 Eigenvalues --- 0.16000 0.16008 0.16008 0.16057 0.21894 Eigenvalues --- 0.22078 0.22633 0.23862 0.24373 0.24857 Eigenvalues --- 0.25123 0.33655 0.33683 0.33686 0.33809 Eigenvalues --- 0.36742 0.37232 0.37277 0.38413 0.39542 Eigenvalues --- 0.40231 0.40848 0.42629 0.44337 0.45386 Eigenvalues --- 0.48346 0.48471 0.54697 0.60712 0.89833 Eigenvalues --- 1.09730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.43848701D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.53637 -1.53637 Iteration 1 RMS(Cart)= 0.02087932 RMS(Int)= 0.00353537 Iteration 2 RMS(Cart)= 0.00262491 RMS(Int)= 0.00087168 Iteration 3 RMS(Cart)= 0.00003663 RMS(Int)= 0.00087114 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00087114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62771 -0.00006 0.00332 -0.00166 0.00170 2.62941 R2 2.65015 -0.00065 0.00320 -0.00436 -0.00112 2.64903 R3 2.05820 -0.00018 0.00069 -0.00091 -0.00023 2.05798 R4 2.67321 -0.00046 0.00214 -0.00358 -0.00144 2.67177 R5 2.05875 -0.00008 0.00119 -0.00058 0.00061 2.05936 R6 2.64814 -0.00004 0.00476 -0.00156 0.00249 2.65063 R7 2.79811 0.00058 -0.00127 -0.00122 -0.00256 2.79555 R8 2.66269 -0.00006 -0.00029 -0.00184 -0.00216 2.66052 R9 2.83518 -0.00024 0.00602 0.00025 0.00559 2.84077 R10 2.62888 -0.00009 0.00372 -0.00146 0.00226 2.63114 R11 2.05918 -0.00003 0.00074 -0.00026 0.00048 2.05965 R12 2.05626 -0.00012 0.00082 -0.00060 0.00021 2.05648 R13 2.98554 0.00006 0.00382 0.00172 0.00608 2.99163 R14 2.69249 0.00171 -0.00457 0.00040 -0.00416 2.68834 R15 2.71410 -0.00015 0.00593 0.00225 0.00818 2.72228 R16 3.52437 0.00325 0.02623 0.01593 0.04279 3.56716 R17 2.09773 0.00014 0.00464 0.00225 0.00689 2.10462 R18 2.09578 0.00014 0.00730 0.00338 0.01068 2.10646 R19 2.09630 0.00044 0.00296 0.00074 0.00371 2.10001 R20 2.09439 0.00027 0.00328 0.00016 0.00344 2.09783 A1 2.09267 -0.00010 -0.00035 -0.00036 -0.00074 2.09193 A2 2.09777 0.00001 0.00130 0.00061 0.00193 2.09969 A3 2.09275 0.00008 -0.00095 -0.00025 -0.00119 2.09156 A4 2.11397 0.00012 -0.00078 0.00075 -0.00009 2.11388 A5 2.08763 -0.00015 0.00259 0.00021 0.00283 2.09046 A6 2.08159 0.00003 -0.00182 -0.00096 -0.00274 2.07884 A7 2.07119 0.00017 0.00055 0.00029 0.00082 2.07201 A8 2.03768 -0.00056 0.00380 -0.00048 0.00350 2.04117 A9 2.17429 0.00039 -0.00436 0.00018 -0.00434 2.16995 A10 2.09230 -0.00045 0.00041 -0.00143 -0.00078 2.09152 A11 2.15599 0.00115 -0.00059 0.00320 0.00180 2.15779 A12 2.03486 -0.00070 0.00024 -0.00172 -0.00098 2.03388 A13 2.10938 0.00026 -0.00066 0.00081 0.00002 2.10940 A14 2.08525 0.00000 0.00041 0.00067 0.00115 2.08640 A15 2.08856 -0.00026 0.00024 -0.00148 -0.00117 2.08739 A16 2.08685 0.00000 0.00087 -0.00005 0.00075 2.08760 A17 2.09539 0.00004 -0.00129 -0.00027 -0.00152 2.09387 A18 2.10094 -0.00004 0.00042 0.00032 0.00077 2.10172 A19 2.37666 0.00012 -0.00509 -0.00332 -0.00669 2.36997 A20 2.78621 -0.00262 -0.00545 -0.02166 -0.02974 2.75647 A21 1.75617 0.00035 -0.00182 0.00141 -0.00293 1.75324 A22 1.71326 0.00181 -0.00581 0.00259 -0.00942 1.70384 A23 2.01919 -0.00076 0.00984 0.00227 0.01177 2.03096 A24 1.93571 0.00019 0.01422 0.00753 0.02164 1.95735 A25 1.93146 0.00126 -0.02083 -0.00402 -0.02479 1.90668 A26 1.81881 0.00023 -0.01014 -0.00506 -0.01557 1.80324 A27 1.84170 -0.00043 0.02252 0.00925 0.03228 1.87398 A28 1.91055 -0.00060 -0.01600 -0.01082 -0.02668 1.88387 A29 2.08356 -0.00124 0.00246 -0.00330 0.00046 2.08402 A30 1.92442 -0.00031 0.00218 0.00019 0.00149 1.92591 A31 1.93114 0.00032 0.00575 0.00298 0.00881 1.93995 A32 1.84602 0.00096 -0.00806 -0.00036 -0.00871 1.83732 A33 1.84287 0.00044 -0.01121 -0.00530 -0.01706 1.82581 A34 1.81514 0.00003 0.00932 0.00703 0.01633 1.83148 D1 -0.00131 -0.00005 -0.00077 -0.00044 -0.00128 -0.00259 D2 3.13944 -0.00005 -0.00206 0.00000 -0.00219 3.13725 D3 3.14117 -0.00002 0.00041 -0.00059 -0.00018 3.14099 D4 -0.00127 -0.00003 -0.00088 -0.00015 -0.00109 -0.00236 D5 0.00295 0.00000 -0.00300 -0.00232 -0.00530 -0.00234 D6 -3.13828 0.00001 -0.00362 -0.00219 -0.00578 3.13913 D7 -3.13952 -0.00003 -0.00419 -0.00217 -0.00639 3.13728 D8 0.00243 -0.00002 -0.00481 -0.00204 -0.00687 -0.00444 D9 -0.00247 0.00004 0.00632 0.00382 0.01016 0.00769 D10 3.13151 -0.00013 0.00551 0.00218 0.00737 3.13889 D11 3.13997 0.00005 0.00760 0.00338 0.01106 -3.13216 D12 -0.00924 -0.00012 0.00679 0.00174 0.00827 -0.00096 D13 0.00457 0.00000 -0.00805 -0.00443 -0.01244 -0.00787 D14 -3.12658 -0.00014 -0.01415 -0.00992 -0.02408 3.13252 D15 -3.12876 0.00019 -0.00722 -0.00265 -0.00948 -3.13824 D16 0.02327 0.00005 -0.01331 -0.00814 -0.02112 0.00215 D17 3.13704 -0.00012 -0.00065 -0.00809 -0.00860 3.12844 D18 -1.00459 -0.00005 -0.00799 -0.01106 -0.01905 -1.02364 D19 0.99379 -0.00002 0.00785 -0.00069 0.00698 1.00077 D20 -0.01266 -0.00030 -0.00148 -0.00983 -0.01153 -0.02419 D21 2.12890 -0.00024 -0.00882 -0.01281 -0.02198 2.10691 D22 -2.15591 -0.00020 0.00702 -0.00243 0.00405 -2.15186 D23 -0.00300 -0.00005 0.00445 0.00175 0.00611 0.00311 D24 3.13820 -0.00002 0.00443 0.00273 0.00714 -3.13785 D25 3.12886 0.00010 0.01012 0.00690 0.01696 -3.13736 D26 -0.01312 0.00013 0.01011 0.00788 0.01799 0.00487 D27 -0.03070 0.00029 0.01840 0.02153 0.04042 0.00972 D28 2.03551 0.00020 0.02252 0.02215 0.04490 2.08041 D29 -2.12374 0.00043 -0.00232 0.01082 0.00879 -2.11495 D30 3.12101 0.00015 0.01249 0.01620 0.02913 -3.13304 D31 -1.09596 0.00006 0.01661 0.01683 0.03361 -1.06235 D32 1.02797 0.00029 -0.00823 0.00549 -0.00250 1.02547 D33 -0.00082 0.00005 0.00118 0.00168 0.00290 0.00208 D34 3.14041 0.00004 0.00180 0.00155 0.00338 -3.13939 D35 3.14117 0.00002 0.00120 0.00069 0.00188 -3.14014 D36 -0.00079 0.00001 0.00182 0.00056 0.00236 0.00157 D37 -2.76416 0.00201 0.10056 0.12095 0.21888 -2.54528 D38 -0.02418 0.00011 -0.00212 0.00268 0.00102 -0.02316 D39 0.03541 -0.00038 -0.01016 -0.01880 -0.02954 0.00587 D40 -2.09439 -0.00033 -0.02663 -0.02599 -0.05258 -2.14697 D41 2.17669 0.00042 -0.01382 -0.01556 -0.02899 2.14770 D42 0.00983 0.00023 0.00823 0.01192 0.02010 0.02993 D43 -2.16984 0.00073 0.01056 0.01442 0.02539 -2.14445 D44 2.19588 0.00014 0.00797 0.00886 0.01740 2.21328 D45 3.01358 -0.00141 -0.02733 -0.03485 -0.06394 2.94965 D46 0.83391 -0.00091 -0.02499 -0.03236 -0.05865 0.77527 D47 -1.08356 -0.00150 -0.02759 -0.03792 -0.06664 -1.15019 Item Value Threshold Converged? Maximum Force 0.003251 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.090244 0.001800 NO RMS Displacement 0.021317 0.001200 NO Predicted change in Energy=-4.468887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.197609 -1.223558 -0.036274 2 6 0 -2.806426 -1.198001 -0.032290 3 6 0 -2.098164 0.025610 -0.022873 4 6 0 -2.825175 1.225058 -0.008094 5 6 0 -4.232647 1.191112 -0.012546 6 6 0 -4.917761 -0.020907 -0.027767 7 1 0 -4.729731 -2.173706 -0.044104 8 1 0 -2.247968 -2.133794 -0.034805 9 1 0 -4.792776 2.126055 -0.004561 10 1 0 -6.005842 -0.038766 -0.033186 11 8 0 -0.764070 2.615986 0.007846 12 16 0 0.393812 1.536881 -0.024633 13 8 0 1.677166 0.946822 0.258334 14 6 0 -2.186337 2.585647 0.014310 15 1 0 -2.459959 3.192719 -0.878416 16 1 0 -2.526852 3.136521 0.921574 17 6 0 -0.621026 -0.054749 -0.015732 18 1 0 -0.269180 -0.621237 0.873216 19 1 0 -0.246961 -0.630264 -0.888216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391423 0.000000 3 C 2.443005 1.413841 0.000000 4 C 2.807150 2.423252 1.402654 0.000000 5 C 2.415041 2.782509 2.431979 1.407888 0.000000 6 C 1.401807 2.417293 2.819985 2.435515 1.392337 7 H 1.089034 2.156673 3.429663 3.896181 3.401483 8 H 2.151658 1.089766 2.164627 3.408191 3.872266 9 H 3.402225 3.872428 3.416598 2.164085 1.089920 10 H 2.161816 3.402952 3.908222 3.422648 2.158065 11 O 5.151043 4.326584 2.913898 2.486582 3.749895 12 S 5.357360 4.209651 2.914427 3.234097 4.639378 13 O 6.269794 4.978687 3.896257 4.518791 5.921059 14 C 4.307878 3.834406 2.561825 1.503269 2.476455 15 H 4.819973 4.484907 3.300520 2.182323 2.810442 16 H 4.766465 4.447032 3.279256 2.146385 2.750806 17 C 3.762776 2.466429 1.479339 2.548772 3.820469 18 H 4.077073 2.755035 2.136953 3.273931 4.447275 19 H 4.084780 2.757861 2.146146 3.296062 4.468770 6 7 8 9 10 6 C 0.000000 7 H 2.161057 0.000000 8 H 3.404723 2.482101 0.000000 9 H 2.150722 4.300405 4.962184 0.000000 10 H 1.088240 2.487277 4.302413 2.481692 0.000000 11 O 4.920125 6.218546 4.976362 4.058406 5.875846 12 S 5.535298 6.326099 4.522495 5.219983 6.590774 13 O 6.671688 7.132845 4.998279 6.581782 7.751449 14 C 3.775787 5.396638 4.720099 2.646716 4.634481 15 H 4.134222 5.886124 5.397069 2.709877 4.871365 16 H 4.072720 5.829556 5.363642 2.648241 4.805973 17 C 4.296885 4.623012 2.640024 4.707391 5.384868 18 H 4.772995 4.811253 2.651025 5.364795 5.836962 19 H 4.788326 4.815596 2.644417 5.389117 5.851979 11 12 13 14 15 11 O 0.000000 12 S 1.583102 0.000000 13 O 2.967909 1.440569 0.000000 14 C 1.422606 2.785426 4.203802 0.000000 15 H 1.998530 3.408042 4.842732 1.113717 0.000000 16 H 2.052622 3.461854 4.786276 1.114693 1.802109 17 C 2.674667 1.887661 2.521893 3.069657 3.830398 18 H 3.387240 2.429643 2.573936 3.833708 4.734341 19 H 3.407121 2.419274 2.739351 3.862359 4.417313 16 17 18 19 16 H 0.000000 17 C 3.833395 0.000000 18 H 4.384081 1.111275 0.000000 19 H 4.760453 1.110122 1.761596 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986088 -1.123038 -0.005526 2 6 0 1.662218 -1.550538 0.020353 3 6 0 0.594947 -0.623252 0.024974 4 6 0 0.892599 0.747093 -0.006576 5 6 0 2.234606 1.171952 -0.032330 6 6 0 3.276339 0.248160 -0.030662 7 1 0 3.797966 -1.848878 -0.008213 8 1 0 1.438084 -2.616895 0.035768 9 1 0 2.460486 2.238004 -0.053248 10 1 0 4.311127 0.584552 -0.048603 11 8 0 -1.508374 1.393383 0.020426 12 16 0 -2.252179 -0.002882 0.078813 13 8 0 -3.279753 -0.979829 -0.175949 14 6 0 -0.153766 1.826370 -0.016562 15 1 0 -0.074312 2.496413 0.869494 16 1 0 -0.028819 2.450778 -0.931463 17 6 0 -0.775869 -1.178859 0.049646 18 1 0 -0.942396 -1.835881 -0.830991 19 1 0 -0.925234 -1.837738 0.930520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3557100 0.6585227 0.5188609 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4719946115 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000424 0.000081 -0.001392 Ang= 0.17 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) = -0.461774019819E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9987 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 0.000149214 0.000379224 0.000116368 2 6 0.000465275 0.000288177 -0.000144966 3 6 -0.001172867 0.001820637 0.000201471 4 6 0.003632596 0.001083489 -0.001986774 5 6 -0.000518987 -0.000464439 -0.000196594 6 6 0.000344041 0.000094690 -0.000076061 7 1 0.000322647 0.000010374 -0.000053927 8 1 -0.000462827 0.000005425 -0.000146562 9 1 -0.000049866 -0.000224297 0.000020648 10 1 0.000183487 0.000255318 0.000068606 11 8 0.001460495 0.000363567 0.001947860 12 16 -0.000071177 -0.007149610 -0.007992075 13 8 -0.003626204 0.003306060 0.005119876 14 6 -0.007277658 0.000255930 0.003280462 15 1 -0.000592999 -0.002150775 0.000515954 16 1 0.004476426 -0.000034228 -0.001028424 17 6 0.004615922 0.001800851 0.000451287 18 1 -0.000517187 -0.000022492 -0.001441631 19 1 -0.001360331 0.000382099 0.001344484 ------------------------------------------------------------------- Cartesian Forces: Max 0.007992075 RMS 0.002358589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005234585 RMS 0.001318898 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -7.58D-04 DEPred=-4.47D-04 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 2.4000D+00 8.6043D-01 Trust test= 1.70D+00 RLast= 2.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.01823 0.01837 0.01912 0.02016 Eigenvalues --- 0.02024 0.02124 0.02155 0.02202 0.02290 Eigenvalues --- 0.02565 0.04389 0.05524 0.06440 0.07884 Eigenvalues --- 0.08286 0.09553 0.12541 0.12563 0.13361 Eigenvalues --- 0.16000 0.16005 0.16009 0.16044 0.21990 Eigenvalues --- 0.22520 0.22748 0.23796 0.24554 0.24918 Eigenvalues --- 0.26732 0.33656 0.33685 0.33699 0.33789 Eigenvalues --- 0.36722 0.37230 0.37275 0.39464 0.39627 Eigenvalues --- 0.40224 0.41126 0.42613 0.45145 0.46819 Eigenvalues --- 0.47732 0.48467 0.56719 0.77498 1.07761 Eigenvalues --- 1.31375 RFO step: Lambda=-1.06922812D-03 EMin= 2.47164256D-03 Quartic linear search produced a step of 1.18721. Iteration 1 RMS(Cart)= 0.04389818 RMS(Int)= 0.02949107 Iteration 2 RMS(Cart)= 0.01977967 RMS(Int)= 0.00891959 Iteration 3 RMS(Cart)= 0.00660126 RMS(Int)= 0.00541942 Iteration 4 RMS(Cart)= 0.00025382 RMS(Int)= 0.00541487 Iteration 5 RMS(Cart)= 0.00000474 RMS(Int)= 0.00541487 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00541487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62941 -0.00066 0.00202 0.00262 0.00486 2.63427 R2 2.64903 -0.00051 -0.00133 0.00198 0.00086 2.64989 R3 2.05798 -0.00017 -0.00027 0.00035 0.00008 2.05805 R4 2.67177 -0.00051 -0.00171 0.00066 -0.00103 2.67075 R5 2.05936 -0.00024 0.00072 0.00091 0.00163 2.06099 R6 2.65063 -0.00094 0.00296 0.00409 0.00258 2.65322 R7 2.79555 0.00007 -0.00304 -0.00058 -0.00413 2.79142 R8 2.66052 0.00023 -0.00257 0.00017 -0.00262 2.65790 R9 2.84077 -0.00303 0.00663 0.00366 0.00615 2.84692 R10 2.63114 -0.00088 0.00268 0.00284 0.00551 2.63664 R11 2.05965 -0.00017 0.00056 0.00069 0.00126 2.06091 R12 2.05648 -0.00019 0.00026 0.00067 0.00093 2.05740 R13 2.99163 -0.00035 0.00722 0.00358 0.01414 3.00577 R14 2.68834 0.00049 -0.00493 -0.00083 -0.00580 2.68253 R15 2.72228 -0.00358 0.00971 0.00638 0.01609 2.73837 R16 3.56716 -0.00432 0.05080 0.02985 0.08463 3.65180 R17 2.10462 -0.00144 0.00818 0.00491 0.01309 2.11771 R18 2.10646 -0.00222 0.01268 0.00704 0.01972 2.12618 R19 2.10001 -0.00131 0.00440 0.00221 0.00661 2.10661 R20 2.09783 -0.00171 0.00408 0.00159 0.00567 2.10349 A1 2.09193 0.00003 -0.00088 -0.00081 -0.00185 2.09009 A2 2.09969 -0.00030 0.00229 0.00088 0.00324 2.10293 A3 2.09156 0.00027 -0.00141 -0.00007 -0.00140 2.09015 A4 2.11388 0.00013 -0.00011 -0.00006 -0.00051 2.11337 A5 2.09046 -0.00047 0.00336 0.00154 0.00508 2.09554 A6 2.07884 0.00034 -0.00326 -0.00149 -0.00457 2.07427 A7 2.07201 0.00002 0.00098 0.00103 0.00191 2.07393 A8 2.04117 -0.00103 0.00415 0.00169 0.00692 2.04810 A9 2.16995 0.00101 -0.00515 -0.00277 -0.00897 2.16097 A10 2.09152 -0.00020 -0.00092 -0.00126 -0.00065 2.09087 A11 2.15779 0.00083 0.00214 0.00297 0.00010 2.15789 A12 2.03388 -0.00063 -0.00116 -0.00172 0.00033 2.03421 A13 2.10940 0.00015 0.00002 0.00051 -0.00031 2.10909 A14 2.08640 0.00009 0.00137 0.00049 0.00228 2.08868 A15 2.08739 -0.00024 -0.00139 -0.00100 -0.00197 2.08542 A16 2.08760 -0.00012 0.00089 0.00054 0.00103 2.08863 A17 2.09387 0.00032 -0.00181 -0.00046 -0.00207 2.09181 A18 2.10172 -0.00020 0.00092 -0.00008 0.00104 2.10275 A19 2.36997 -0.00030 -0.00794 -0.00649 -0.00337 2.36660 A20 2.75647 -0.00523 -0.03531 -0.05705 -0.10254 2.65393 A21 1.75324 0.00140 -0.00348 0.00164 -0.01774 1.73550 A22 1.70384 0.00257 -0.01118 -0.00039 -0.05313 1.65071 A23 2.03096 -0.00131 0.01398 0.00684 0.01875 2.04971 A24 1.95735 -0.00183 0.02569 0.01630 0.04076 1.99811 A25 1.90668 0.00376 -0.02942 -0.01364 -0.04149 1.86518 A26 1.80324 0.00143 -0.01848 -0.01458 -0.03369 1.76955 A27 1.87398 -0.00271 0.03832 0.02152 0.06160 1.93558 A28 1.88387 0.00054 -0.03168 -0.01769 -0.04871 1.83516 A29 2.08402 -0.00163 0.00055 -0.00293 0.00605 2.09008 A30 1.92591 -0.00053 0.00176 0.00039 -0.00238 1.92353 A31 1.93995 0.00049 0.01046 0.00708 0.01725 1.95720 A32 1.83732 0.00147 -0.01034 -0.00358 -0.01630 1.82101 A33 1.82581 0.00075 -0.02025 -0.01209 -0.03535 1.79046 A34 1.83148 -0.00035 0.01939 0.01251 0.03222 1.86370 D1 -0.00259 -0.00010 -0.00152 -0.00099 -0.00272 -0.00531 D2 3.13725 -0.00012 -0.00260 -0.00169 -0.00476 3.13249 D3 3.14099 -0.00003 -0.00021 0.00007 -0.00012 3.14087 D4 -0.00236 -0.00005 -0.00129 -0.00064 -0.00216 -0.00452 D5 -0.00234 0.00006 -0.00629 -0.00306 -0.00920 -0.01155 D6 3.13913 0.00011 -0.00686 -0.00292 -0.00967 3.12946 D7 3.13728 -0.00001 -0.00758 -0.00410 -0.01178 3.12550 D8 -0.00444 0.00003 -0.00816 -0.00397 -0.01225 -0.01669 D9 0.00769 0.00000 0.01206 0.00636 0.01850 0.02618 D10 3.13889 -0.00048 0.00875 0.00125 0.00872 -3.13557 D11 -3.13216 0.00003 0.01313 0.00705 0.02050 -3.11166 D12 -0.00096 -0.00046 0.00982 0.00195 0.01073 0.00977 D13 -0.00787 0.00014 -0.01477 -0.00767 -0.02231 -0.03017 D14 3.13252 -0.00013 -0.02859 -0.01589 -0.04403 3.08849 D15 -3.13824 0.00067 -0.01125 -0.00219 -0.01197 3.13298 D16 0.00215 0.00041 -0.02507 -0.01041 -0.03369 -0.03155 D17 3.12844 -0.00035 -0.01021 -0.01771 -0.02681 3.10163 D18 -1.02364 -0.00007 -0.02262 -0.02467 -0.04686 -1.07051 D19 1.00077 -0.00053 0.00828 -0.00480 0.00239 1.00316 D20 -0.02419 -0.00087 -0.01369 -0.02311 -0.03703 -0.06122 D21 2.10691 -0.00060 -0.02610 -0.03007 -0.05709 2.04982 D22 -2.15186 -0.00105 0.00481 -0.01019 -0.00783 -2.15969 D23 0.00311 -0.00018 0.00726 0.00378 0.01079 0.01390 D24 -3.13785 -0.00013 0.00847 0.00379 0.01227 -3.12558 D25 -3.13736 0.00007 0.02014 0.01143 0.03101 -3.10635 D26 0.00487 0.00011 0.02135 0.01144 0.03249 0.03736 D27 0.00972 0.00052 0.04798 0.03910 0.08892 0.09864 D28 2.08041 0.00002 0.05331 0.03746 0.09071 2.17112 D29 -2.11495 0.00205 0.01043 0.01654 0.02716 -2.08779 D30 -3.13304 0.00026 0.03458 0.03113 0.06784 -3.06520 D31 -1.06235 -0.00023 0.03991 0.02949 0.06964 -0.99271 D32 1.02547 0.00179 -0.00297 0.00857 0.00608 1.03156 D33 0.00208 0.00008 0.00344 0.00167 0.00520 0.00728 D34 -3.13939 0.00003 0.00402 0.00153 0.00567 -3.13372 D35 -3.14014 0.00003 0.00223 0.00166 0.00372 -3.13642 D36 0.00157 -0.00001 0.00280 0.00152 0.00420 0.00577 D37 -2.54528 0.00216 0.25985 0.21567 0.45577 -2.08952 D38 -0.02316 0.00056 0.00121 0.00579 0.01202 -0.01114 D39 0.00587 -0.00109 -0.03507 -0.03631 -0.07629 -0.07042 D40 -2.14697 0.00096 -0.06242 -0.05028 -0.11411 -2.26108 D41 2.14770 0.00080 -0.03442 -0.03249 -0.06706 2.08064 D42 0.02993 0.00041 0.02386 0.02432 0.04590 0.07583 D43 -2.14445 0.00102 0.03015 0.02903 0.05895 -2.08549 D44 2.21328 0.00056 0.02066 0.02126 0.04276 2.25604 D45 2.94965 -0.00309 -0.07590 -0.07381 -0.15555 2.79409 D46 0.77527 -0.00247 -0.06962 -0.06910 -0.14250 0.63277 D47 -1.15019 -0.00294 -0.07911 -0.07687 -0.15869 -1.30888 Item Value Threshold Converged? Maximum Force 0.005235 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.224472 0.001800 NO RMS Displacement 0.047018 0.001200 NO Predicted change in Energy=-8.405929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.205473 -1.228248 -0.022995 2 6 0 -2.811609 -1.209279 -0.023449 3 6 0 -2.098402 0.010746 -0.040362 4 6 0 -2.818328 1.216041 -0.024668 5 6 0 -4.224587 1.190341 -0.029495 6 6 0 -4.917871 -0.020472 -0.033083 7 1 0 -4.745219 -2.174083 -0.010561 8 1 0 -2.252419 -2.145500 -0.007039 9 1 0 -4.781691 2.127894 -0.032455 10 1 0 -6.006468 -0.033479 -0.044202 11 8 0 -0.754133 2.627855 -0.063967 12 16 0 0.420678 1.558096 -0.137459 13 8 0 1.629660 0.947023 0.377119 14 6 0 -2.169798 2.574869 0.026402 15 1 0 -2.470504 3.264513 -0.804148 16 1 0 -2.530848 3.073742 0.968038 17 6 0 -0.623241 -0.065627 -0.047413 18 1 0 -0.259663 -0.576788 0.874130 19 1 0 -0.237590 -0.650218 -0.912610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393993 0.000000 3 C 2.444413 1.413298 0.000000 4 C 2.810467 2.425330 1.404021 0.000000 5 C 2.418674 2.784729 2.431506 1.406502 0.000000 6 C 1.402260 2.418614 2.819651 2.436620 1.395251 7 H 1.089075 2.160987 3.432201 3.899494 3.404522 8 H 2.157783 1.090630 2.161997 3.408890 3.875279 9 H 3.405262 3.875310 3.417955 2.164793 1.090587 10 H 2.161366 3.404418 3.908318 3.424313 2.161725 11 O 5.175226 4.354130 2.942257 2.501133 3.756552 12 S 5.401675 4.256647 2.957953 3.258970 4.661050 13 O 6.240246 4.953277 3.866439 4.474192 5.873392 14 C 4.313944 3.838512 2.565985 1.506523 2.478346 15 H 4.879059 4.554190 3.362859 2.219190 2.824726 16 H 4.721614 4.405240 3.253586 2.125832 2.722319 17 C 3.766254 2.469305 1.477154 2.541967 3.814114 18 H 4.098615 2.778150 2.135990 3.250975 4.433949 19 H 4.107265 2.780059 2.158776 3.306293 4.479251 6 7 8 9 10 6 C 0.000000 7 H 2.160638 0.000000 8 H 3.408967 2.492966 0.000000 9 H 2.152679 4.302188 4.965860 0.000000 10 H 1.088732 2.484767 4.307539 2.484301 0.000000 11 O 4.934704 6.244216 5.003302 4.058593 5.888134 12 S 5.568023 6.374305 4.569364 5.234533 6.621934 13 O 6.631325 7.108493 4.978134 6.532046 7.710340 14 C 3.780375 5.402472 4.721211 2.650516 4.639881 15 H 4.168366 5.948313 5.472768 2.688679 4.894620 16 H 4.034140 5.779340 5.316840 2.638543 4.770680 17 C 4.294891 4.630081 2.642296 4.701538 5.383324 18 H 4.778223 4.842957 2.684845 5.346582 5.845022 19 H 4.803663 4.842993 2.667483 5.398280 5.866383 11 12 13 14 15 11 O 0.000000 12 S 1.590587 0.000000 13 O 2.949953 1.449082 0.000000 14 C 1.419536 2.787695 4.148345 0.000000 15 H 1.974622 3.422757 4.855666 1.120645 0.000000 16 H 2.102515 3.497258 4.709771 1.125127 1.783446 17 C 2.696712 1.932447 2.506242 3.060965 3.882635 18 H 3.375540 2.458436 2.477612 3.781561 4.739201 19 H 3.425314 2.431219 2.775104 3.875094 4.508080 16 17 18 19 16 H 0.000000 17 C 3.811266 0.000000 18 H 4.300404 1.114772 0.000000 19 H 4.760646 1.113121 1.788384 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005245 -1.104082 -0.006906 2 6 0 1.684071 -1.547755 0.022643 3 6 0 0.607094 -0.632681 0.035642 4 6 0 0.886453 0.742374 -0.013943 5 6 0 2.221628 1.183916 -0.038369 6 6 0 3.277060 0.271377 -0.030598 7 1 0 3.827763 -1.817850 -0.016028 8 1 0 1.466672 -2.616452 0.032567 9 1 0 2.436420 2.252887 -0.061715 10 1 0 4.308456 0.619837 -0.042232 11 8 0 -1.528216 1.391474 0.046941 12 16 0 -2.280765 -0.005110 0.161790 13 8 0 -3.226271 -0.993042 -0.317632 14 6 0 -0.176526 1.808331 -0.072423 15 1 0 -0.109220 2.576444 0.740793 16 1 0 -0.015191 2.378120 -1.029096 17 6 0 -0.759068 -1.193072 0.074980 18 1 0 -0.946190 -1.815606 -0.830644 19 1 0 -0.916322 -1.853521 0.957089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3356024 0.6558919 0.5182933 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1025732808 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000896 0.000427 -0.003334 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470990544088E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001766340 0.001769834 0.000324668 2 6 -0.000541260 0.000476333 -0.000595013 3 6 -0.000808645 0.003291758 0.000075250 4 6 0.005627227 0.002632129 -0.004122936 5 6 -0.002144428 -0.001988877 -0.000615346 6 6 0.001812810 0.000760301 -0.000291736 7 1 0.000747811 0.000035158 -0.000166943 8 1 -0.001180810 0.000183872 -0.000423406 9 1 0.000144309 -0.000632164 0.000141931 10 1 0.000580215 0.000552201 0.000234964 11 8 0.001764312 0.004791024 0.004832713 12 16 -0.008924705 -0.028381738 -0.006658792 13 8 -0.003985188 0.010579116 0.005811690 14 6 -0.012844947 0.002151896 0.005531611 15 1 -0.001322012 -0.006760160 0.000318959 16 1 0.011601131 -0.001258394 -0.002538262 17 6 0.011407846 0.010345039 -0.002096226 18 1 -0.000433391 0.000725433 -0.004410494 19 1 -0.003266616 0.000727240 0.004647370 ------------------------------------------------------------------- Cartesian Forces: Max 0.028381738 RMS 0.005797679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016205815 RMS 0.003326634 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -9.22D-04 DEPred=-8.41D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.21D-01 DXNew= 2.4000D+00 1.8640D+00 Trust test= 1.10D+00 RLast= 6.21D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.01824 0.01839 0.01898 0.02017 Eigenvalues --- 0.02025 0.02125 0.02156 0.02203 0.02291 Eigenvalues --- 0.02866 0.04527 0.05544 0.06382 0.07753 Eigenvalues --- 0.08160 0.09533 0.12455 0.12628 0.13160 Eigenvalues --- 0.15998 0.16001 0.16008 0.16042 0.21987 Eigenvalues --- 0.22362 0.22679 0.23552 0.24512 0.24892 Eigenvalues --- 0.26021 0.33656 0.33685 0.33699 0.33788 Eigenvalues --- 0.36672 0.37230 0.37274 0.39558 0.39651 Eigenvalues --- 0.40209 0.41209 0.42590 0.44961 0.46655 Eigenvalues --- 0.47645 0.48465 0.56731 0.79716 1.07743 Eigenvalues --- 1.36392 RFO step: Lambda=-1.64709118D-03 EMin= 4.50282509D-03 Quartic linear search produced a step of -0.16850. Iteration 1 RMS(Cart)= 0.01947974 RMS(Int)= 0.00093127 Iteration 2 RMS(Cart)= 0.00069977 RMS(Int)= 0.00058755 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00058755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63427 -0.00307 -0.00082 0.00160 0.00076 2.63503 R2 2.64989 -0.00167 -0.00014 0.00008 -0.00007 2.64981 R3 2.05805 -0.00040 -0.00001 -0.00033 -0.00034 2.05771 R4 2.67075 -0.00142 0.00017 -0.00029 -0.00013 2.67062 R5 2.06099 -0.00077 -0.00027 0.00057 0.00030 2.06129 R6 2.65322 -0.00249 -0.00044 0.00260 0.00262 2.65584 R7 2.79142 -0.00115 0.00070 0.00167 0.00247 2.79388 R8 2.65790 0.00015 0.00044 -0.00042 0.00003 2.65793 R9 2.84692 -0.00675 -0.00104 0.00334 0.00269 2.84961 R10 2.63664 -0.00345 -0.00093 0.00174 0.00082 2.63746 R11 2.06091 -0.00062 -0.00021 0.00044 0.00023 2.06114 R12 2.05740 -0.00059 -0.00016 0.00014 -0.00002 2.05739 R13 3.00577 0.00011 -0.00238 0.00496 0.00220 3.00798 R14 2.68253 -0.00233 0.00098 0.00368 0.00462 2.68715 R15 2.73837 -0.00572 -0.00271 0.00965 0.00694 2.74531 R16 3.65180 -0.01621 -0.01426 0.02613 0.01150 3.66329 R17 2.11771 -0.00404 -0.00221 0.00541 0.00321 2.12092 R18 2.12618 -0.00641 -0.00332 0.00690 0.00358 2.12976 R19 2.10661 -0.00412 -0.00111 0.00445 0.00334 2.10995 R20 2.10349 -0.00513 -0.00095 0.00324 0.00229 2.10578 A1 2.09009 0.00055 0.00031 -0.00083 -0.00049 2.08959 A2 2.10293 -0.00092 -0.00055 0.00108 0.00052 2.10345 A3 2.09015 0.00038 0.00024 -0.00026 -0.00003 2.09012 A4 2.11337 0.00009 0.00009 -0.00025 -0.00013 2.11324 A5 2.09554 -0.00099 -0.00086 0.00126 0.00039 2.09593 A6 2.07427 0.00090 0.00077 -0.00102 -0.00027 2.07401 A7 2.07393 -0.00036 -0.00032 0.00140 0.00107 2.07500 A8 2.04810 -0.00149 -0.00117 0.00130 0.00005 2.04815 A9 2.16097 0.00183 0.00151 -0.00292 -0.00136 2.15961 A10 2.09087 0.00001 0.00011 -0.00187 -0.00188 2.08899 A11 2.15789 0.00022 -0.00002 0.00280 0.00316 2.16105 A12 2.03421 -0.00023 -0.00006 -0.00105 -0.00134 2.03287 A13 2.10909 -0.00015 0.00005 0.00066 0.00078 2.10986 A14 2.08868 0.00028 -0.00038 0.00047 0.00005 2.08873 A15 2.08542 -0.00013 0.00033 -0.00113 -0.00083 2.08459 A16 2.08863 -0.00013 -0.00017 0.00068 0.00054 2.08917 A17 2.09181 0.00062 0.00035 -0.00074 -0.00041 2.09140 A18 2.10275 -0.00050 -0.00017 0.00006 -0.00013 2.10262 A19 2.36660 -0.00168 0.00057 -0.00409 -0.00491 2.36169 A20 2.65393 -0.01076 0.01728 -0.08364 -0.06391 2.59002 A21 1.73550 0.00311 0.00299 -0.00088 0.00355 1.73905 A22 1.65071 0.00549 0.00895 -0.00230 0.01090 1.66160 A23 2.04971 -0.00167 -0.00316 0.00210 -0.00107 2.04864 A24 1.99811 -0.00624 -0.00687 0.01653 0.00987 2.00798 A25 1.86518 0.00875 0.00699 -0.00569 0.00116 1.86634 A26 1.76955 0.00362 0.00568 -0.01548 -0.00975 1.75980 A27 1.93558 -0.00742 -0.01038 0.02020 0.00979 1.94537 A28 1.83516 0.00254 0.00821 -0.01915 -0.01104 1.82412 A29 2.09008 -0.00196 -0.00102 -0.00184 -0.00376 2.08632 A30 1.92353 -0.00111 0.00040 -0.00443 -0.00375 1.91979 A31 1.95720 0.00105 -0.00291 0.00700 0.00427 1.96146 A32 1.82101 0.00182 0.00275 -0.00499 -0.00192 1.81909 A33 1.79046 0.00142 0.00596 -0.00684 -0.00065 1.78981 A34 1.86370 -0.00106 -0.00543 0.01235 0.00691 1.87061 D1 -0.00531 -0.00024 0.00046 -0.00186 -0.00141 -0.00671 D2 3.13249 -0.00028 0.00080 -0.00350 -0.00268 3.12981 D3 3.14087 -0.00008 0.00002 -0.00016 -0.00015 3.14072 D4 -0.00452 -0.00012 0.00036 -0.00180 -0.00142 -0.00594 D5 -0.01155 0.00015 0.00155 -0.00279 -0.00125 -0.01280 D6 3.12946 0.00028 0.00163 -0.00339 -0.00176 3.12770 D7 3.12550 -0.00002 0.00198 -0.00448 -0.00250 3.12300 D8 -0.01669 0.00011 0.00206 -0.00508 -0.00300 -0.01969 D9 0.02618 0.00002 -0.00312 0.00723 0.00413 0.03032 D10 -3.13557 -0.00126 -0.00147 -0.00448 -0.00589 -3.14147 D11 -3.11166 0.00006 -0.00345 0.00884 0.00539 -3.10627 D12 0.00977 -0.00122 -0.00181 -0.00287 -0.00464 0.00513 D13 -0.03017 0.00030 0.00376 -0.00789 -0.00415 -0.03433 D14 3.08849 -0.00010 0.00742 -0.01461 -0.00731 3.08118 D15 3.13298 0.00171 0.00202 0.00457 0.00653 3.13951 D16 -0.03155 0.00131 0.00568 -0.00215 0.00338 -0.02817 D17 3.10163 -0.00051 0.00452 -0.01611 -0.01177 3.08986 D18 -1.07051 -0.00048 0.00790 -0.02838 -0.02059 -1.09109 D19 1.00316 -0.00188 -0.00040 -0.01130 -0.01165 0.99151 D20 -0.06122 -0.00188 0.00624 -0.02840 -0.02229 -0.08352 D21 2.04982 -0.00186 0.00962 -0.04067 -0.03111 2.01871 D22 -2.15969 -0.00325 0.00132 -0.02359 -0.02217 -2.18187 D23 0.01390 -0.00039 -0.00182 0.00338 0.00157 0.01547 D24 -3.12558 -0.00030 -0.00207 0.00496 0.00288 -3.12269 D25 -3.10635 -0.00002 -0.00523 0.00958 0.00444 -3.10191 D26 0.03736 0.00007 -0.00547 0.01117 0.00575 0.04311 D27 0.09864 0.00111 -0.01498 0.04751 0.03253 0.13117 D28 2.17112 -0.00047 -0.01529 0.04168 0.02646 2.19758 D29 -2.08779 0.00490 -0.00458 0.02359 0.01911 -2.06868 D30 -3.06520 0.00073 -0.01143 0.04098 0.02946 -3.03574 D31 -0.99271 -0.00086 -0.01173 0.03515 0.02339 -0.96933 D32 1.03156 0.00451 -0.00103 0.01706 0.01604 1.04759 D33 0.00728 0.00016 -0.00088 0.00203 0.00116 0.00844 D34 -3.13372 0.00003 -0.00096 0.00263 0.00167 -3.13205 D35 -3.13642 0.00008 -0.00063 0.00045 -0.00015 -3.13657 D36 0.00577 -0.00005 -0.00071 0.00105 0.00036 0.00613 D37 -2.08952 -0.00440 -0.07680 0.14779 0.07283 -2.01669 D38 -0.01114 0.00281 -0.00203 0.03652 0.03380 0.02266 D39 -0.07042 -0.00376 0.01285 -0.06902 -0.05557 -0.12599 D40 -2.26108 0.00246 0.01923 -0.07946 -0.05998 -2.32106 D41 2.08064 0.00052 0.01130 -0.05761 -0.04623 2.03442 D42 0.07583 0.00002 -0.00773 0.01440 0.00706 0.08289 D43 -2.08549 0.00130 -0.00993 0.02592 0.01628 -2.06922 D44 2.25604 0.00132 -0.00720 0.01666 0.00966 2.26570 D45 2.79409 -0.00751 0.02621 -0.08445 -0.05832 2.73577 D46 0.63277 -0.00623 0.02401 -0.07294 -0.04910 0.58367 D47 -1.30888 -0.00620 0.02674 -0.08220 -0.05572 -1.36460 Item Value Threshold Converged? Maximum Force 0.016206 0.000450 NO RMS Force 0.003327 0.000300 NO Maximum Displacement 0.100187 0.001800 NO RMS Displacement 0.019571 0.001200 NO Predicted change in Energy=-7.806310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.209114 -1.229644 -0.023833 2 6 0 -2.814815 -1.214070 -0.029641 3 6 0 -2.098908 0.004226 -0.050966 4 6 0 -2.815266 1.213162 -0.029121 5 6 0 -4.221589 1.189716 -0.028689 6 6 0 -4.917979 -0.019817 -0.031160 7 1 0 -4.751509 -2.173704 -0.008176 8 1 0 -2.257392 -2.151522 -0.012877 9 1 0 -4.777306 2.128239 -0.029642 10 1 0 -6.006619 -0.030079 -0.039765 11 8 0 -0.750846 2.627536 -0.105404 12 16 0 0.421992 1.553430 -0.171917 13 8 0 1.616637 0.986997 0.430136 14 6 0 -2.165567 2.572803 0.027250 15 1 0 -2.480885 3.284036 -0.781683 16 1 0 -2.509338 3.061520 0.982839 17 6 0 -0.622605 -0.075448 -0.055825 18 1 0 -0.263610 -0.565455 0.881016 19 1 0 -0.232787 -0.674498 -0.910762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394398 0.000000 3 C 2.444614 1.413231 0.000000 4 C 2.812497 2.427232 1.405408 0.000000 5 C 2.419397 2.785175 2.431390 1.406518 0.000000 6 C 1.402222 2.418583 2.819243 2.437548 1.395684 7 H 1.088893 2.161513 3.432419 3.901324 3.404971 8 H 2.158517 1.090788 2.161901 3.410657 3.875847 9 H 3.405621 3.875874 3.418436 2.164941 1.090710 10 H 2.161072 3.404343 3.907878 3.424981 2.162026 11 O 5.181130 4.361610 2.949914 2.503618 3.757561 12 S 5.405050 4.261011 2.961350 3.258222 4.660004 13 O 6.249717 4.969292 3.873316 4.461371 5.859735 14 C 4.317093 3.842547 2.570632 1.507949 2.478564 15 H 4.892281 4.572749 3.381865 2.228605 2.825460 16 H 4.724056 4.404441 3.253345 2.129338 2.731051 17 C 3.767789 2.470411 1.478459 2.543421 3.814978 18 H 4.102060 2.785434 2.135754 3.240798 4.424227 19 H 4.111691 2.781076 2.163868 3.318094 4.490421 6 7 8 9 10 6 C 0.000000 7 H 2.160433 0.000000 8 H 3.409285 2.494220 0.000000 9 H 2.152657 4.302074 4.966548 0.000000 10 H 1.088722 2.484235 4.307893 2.483878 0.000000 11 O 4.937508 6.250333 5.011750 4.058006 5.889854 12 S 5.568681 6.378357 4.575047 5.232910 6.622084 13 O 6.627796 7.122881 5.005464 6.511247 7.705147 14 C 3.781647 5.405337 4.725388 2.649916 4.640384 15 H 4.173506 5.961624 5.494206 2.678615 4.895365 16 H 4.040344 5.780744 5.313260 2.653263 4.778564 17 C 4.295805 4.631716 2.642812 4.703027 5.384229 18 H 4.774195 4.849573 2.699967 5.334673 5.840943 19 H 4.811791 4.845733 2.662109 5.411502 5.874610 11 12 13 14 15 11 O 0.000000 12 S 1.591753 0.000000 13 O 2.929702 1.452753 0.000000 14 C 1.421981 2.788234 4.120943 0.000000 15 H 1.970122 3.434168 4.851246 1.122342 0.000000 16 H 2.113034 3.492920 4.651108 1.127019 1.778725 17 C 2.706479 1.938531 2.525699 3.066083 3.907199 18 H 3.377221 2.463410 2.479664 3.767628 4.743360 19 H 3.438083 2.436860 2.824702 3.893645 4.554185 16 17 18 19 16 H 0.000000 17 C 3.805148 0.000000 18 H 4.267155 1.116538 0.000000 19 H 4.767205 1.114332 1.795358 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013546 -1.092759 -0.005683 2 6 0 1.695002 -1.544977 0.030160 3 6 0 0.612335 -0.636743 0.043013 4 6 0 0.881373 0.741311 -0.018271 5 6 0 2.213958 1.190282 -0.048847 6 6 0 3.275632 0.284380 -0.037663 7 1 0 3.840874 -1.800670 -0.014506 8 1 0 1.484091 -2.615090 0.044035 9 1 0 2.422683 2.260423 -0.078511 10 1 0 4.304671 0.639590 -0.052552 11 8 0 -1.536565 1.383950 0.074996 12 16 0 -2.280196 -0.018860 0.188202 13 8 0 -3.223920 -0.968117 -0.376413 14 6 0 -0.187411 1.802841 -0.087311 15 1 0 -0.117687 2.599296 0.700374 16 1 0 -0.040763 2.353563 -1.059614 17 6 0 -0.751525 -1.206166 0.081572 18 1 0 -0.938363 -1.812195 -0.837381 19 1 0 -0.905943 -1.878837 0.956447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3344074 0.6545335 0.5185439 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 336.9414158466 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000840 -0.000075 -0.001440 Ang= -0.19 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) = -0.487043845905E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002031242 0.002097079 0.000361579 2 6 -0.000535773 0.000816362 -0.000801301 3 6 0.000022605 0.004283570 0.000509084 4 6 0.005935311 0.002954130 -0.004379211 5 6 -0.002064462 -0.002047454 -0.000822573 6 6 0.002045039 0.000805393 -0.000367951 7 1 0.000755541 -0.000051445 -0.000198924 8 1 -0.001254612 0.000258731 -0.000508832 9 1 0.000183147 -0.000668012 0.000207470 10 1 0.000568760 0.000593761 0.000291984 11 8 -0.000689727 0.005691413 0.005643876 12 16 -0.007639365 -0.031894780 -0.006156062 13 8 -0.006911299 0.011102185 0.004950497 14 6 -0.011863258 0.002212569 0.005936533 15 1 -0.001522600 -0.007908896 0.000270482 16 1 0.012476601 -0.002211682 -0.003189559 17 6 0.012645363 0.011739115 -0.001897845 18 1 -0.000466015 0.000846814 -0.005396605 19 1 -0.003716498 0.001381147 0.005547358 ------------------------------------------------------------------- Cartesian Forces: Max 0.031894780 RMS 0.006321897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019449046 RMS 0.003744721 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.61D-03 DEPred=-7.81D-04 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 3.1348D+00 5.7243D-01 Trust test= 2.06D+00 RLast= 1.91D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.01732 0.01829 0.01926 0.02019 Eigenvalues --- 0.02042 0.02122 0.02131 0.02156 0.02206 Eigenvalues --- 0.02296 0.03962 0.04869 0.05836 0.06427 Eigenvalues --- 0.07835 0.08659 0.11911 0.12885 0.13664 Eigenvalues --- 0.14482 0.16000 0.16008 0.16029 0.16127 Eigenvalues --- 0.22004 0.22577 0.23072 0.24458 0.24786 Eigenvalues --- 0.26523 0.33660 0.33685 0.33697 0.33791 Eigenvalues --- 0.36833 0.37239 0.37295 0.38858 0.39601 Eigenvalues --- 0.40674 0.40962 0.42492 0.45253 0.46070 Eigenvalues --- 0.48463 0.48599 0.56792 0.77442 1.07163 Eigenvalues --- 2.29121 RFO step: Lambda=-9.68217683D-03 EMin= 1.90097118D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08291905 RMS(Int)= 0.01630152 Iteration 2 RMS(Cart)= 0.02105737 RMS(Int)= 0.00641607 Iteration 3 RMS(Cart)= 0.00106255 RMS(Int)= 0.00636286 Iteration 4 RMS(Cart)= 0.00003180 RMS(Int)= 0.00636283 Iteration 5 RMS(Cart)= 0.00000126 RMS(Int)= 0.00636283 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63503 -0.00338 0.00153 -0.00426 -0.00260 2.63243 R2 2.64981 -0.00192 -0.00015 -0.00196 -0.00193 2.64789 R3 2.05771 -0.00033 -0.00069 -0.00231 -0.00300 2.05471 R4 2.67062 -0.00189 -0.00025 0.00202 0.00172 2.67234 R5 2.06129 -0.00087 0.00060 -0.00122 -0.00063 2.06066 R6 2.65584 -0.00353 0.00524 0.01435 0.02026 2.67610 R7 2.79388 -0.00246 0.00493 0.02246 0.02852 2.82240 R8 2.65793 -0.00015 0.00006 0.00671 0.00665 2.66459 R9 2.84961 -0.00835 0.00539 0.00442 0.00984 2.85945 R10 2.63746 -0.00385 0.00164 -0.00500 -0.00331 2.63415 R11 2.06114 -0.00067 0.00047 -0.00086 -0.00040 2.06075 R12 2.05739 -0.00058 -0.00004 -0.00192 -0.00196 2.05543 R13 3.00798 0.00079 0.00441 -0.01415 -0.01101 2.99697 R14 2.68715 -0.00441 0.00924 0.03730 0.04697 2.73413 R15 2.74531 -0.00796 0.01388 0.00931 0.02319 2.76849 R16 3.66329 -0.01945 0.02299 -0.08212 -0.05993 3.60336 R17 2.12092 -0.00478 0.00641 -0.00656 -0.00014 2.12078 R18 2.12976 -0.00747 0.00715 -0.01672 -0.00957 2.12019 R19 2.10995 -0.00505 0.00667 0.00546 0.01214 2.12209 R20 2.10578 -0.00630 0.00458 0.00105 0.00563 2.11141 A1 2.08959 0.00055 -0.00099 0.00044 -0.00041 2.08918 A2 2.10345 -0.00098 0.00104 -0.00368 -0.00271 2.10074 A3 2.09012 0.00043 -0.00006 0.00323 0.00310 2.09322 A4 2.11324 0.00015 -0.00027 0.00090 0.00055 2.11379 A5 2.09593 -0.00105 0.00079 -0.00837 -0.00754 2.08839 A6 2.07401 0.00090 -0.00053 0.00747 0.00698 2.08099 A7 2.07500 -0.00047 0.00214 0.00288 0.00477 2.07976 A8 2.04815 -0.00170 0.00010 -0.01535 -0.01522 2.03293 A9 2.15961 0.00213 -0.00271 0.01178 0.00834 2.16796 A10 2.08899 0.00031 -0.00377 -0.01180 -0.01518 2.07381 A11 2.16105 0.00014 0.00632 0.02534 0.03005 2.19110 A12 2.03287 -0.00046 -0.00267 -0.01335 -0.01482 2.01806 A13 2.10986 -0.00023 0.00156 0.00648 0.00778 2.11764 A14 2.08873 0.00030 0.00010 -0.00345 -0.00322 2.08551 A15 2.08459 -0.00007 -0.00166 -0.00303 -0.00457 2.08001 A16 2.08917 -0.00030 0.00109 0.00141 0.00257 2.09174 A17 2.09140 0.00075 -0.00082 0.00211 0.00125 2.09265 A18 2.10262 -0.00046 -0.00027 -0.00352 -0.00382 2.09880 A19 2.36169 -0.00279 -0.00981 -0.02696 -0.04515 2.31655 A20 2.59002 -0.01085 -0.12782 -0.15479 -0.30186 2.28815 A21 1.73905 0.00379 0.00710 0.06434 0.07483 1.81388 A22 1.66160 0.00484 0.02180 0.19039 0.24054 1.90215 A23 2.04864 -0.00130 -0.00214 -0.03576 -0.03932 2.00932 A24 2.00798 -0.00711 0.01973 -0.02190 0.00175 2.00973 A25 1.86634 0.00862 0.00232 0.08877 0.08658 1.95292 A26 1.75980 0.00395 -0.01950 0.00718 -0.01307 1.74673 A27 1.94537 -0.00782 0.01958 -0.06393 -0.04245 1.90292 A28 1.82412 0.00321 -0.02208 0.02251 -0.00086 1.82326 A29 2.08632 -0.00229 -0.00752 -0.04116 -0.05278 2.03354 A30 1.91979 -0.00091 -0.00749 -0.01710 -0.01898 1.90080 A31 1.96146 0.00113 0.00853 -0.00173 0.00382 1.96528 A32 1.81909 0.00200 -0.00384 0.02646 0.02045 1.83954 A33 1.78981 0.00145 -0.00131 0.05633 0.05846 1.84827 A34 1.87061 -0.00122 0.01381 -0.01750 -0.00490 1.86571 D1 -0.00671 -0.00024 -0.00282 -0.00320 -0.00573 -0.01245 D2 3.12981 -0.00028 -0.00536 -0.00293 -0.00827 3.12154 D3 3.14072 -0.00007 -0.00030 -0.00204 -0.00205 3.13867 D4 -0.00594 -0.00011 -0.00285 -0.00177 -0.00458 -0.01052 D5 -0.01280 0.00020 -0.00251 0.00651 0.00432 -0.00848 D6 3.12770 0.00033 -0.00352 0.00800 0.00454 3.13224 D7 3.12300 0.00002 -0.00500 0.00533 0.00063 3.12363 D8 -0.01969 0.00015 -0.00601 0.00682 0.00085 -0.01884 D9 0.03032 -0.00008 0.00827 -0.00572 0.00146 0.03178 D10 -3.14147 -0.00132 -0.01179 -0.03030 -0.04151 3.10021 D11 -3.10627 -0.00004 0.01077 -0.00594 0.00403 -3.10224 D12 0.00513 -0.00127 -0.00928 -0.03052 -0.03894 -0.03381 D13 -0.03433 0.00043 -0.00831 0.01149 0.00442 -0.02991 D14 3.08118 0.00001 -0.01462 0.02076 0.00705 3.08823 D15 3.13951 0.00182 0.01307 0.03826 0.05138 -3.09229 D16 -0.02817 0.00140 0.00676 0.04752 0.05401 0.02584 D17 3.08986 -0.00074 -0.02354 -0.00085 -0.02393 3.06593 D18 -1.09109 -0.00051 -0.04118 -0.01043 -0.04953 -1.14063 D19 0.99151 -0.00194 -0.02330 -0.04520 -0.06594 0.92557 D20 -0.08352 -0.00209 -0.04459 -0.02693 -0.06941 -0.15293 D21 2.01871 -0.00187 -0.06222 -0.03651 -0.09502 1.92370 D22 -2.18187 -0.00329 -0.04435 -0.07128 -0.11142 -2.29329 D23 0.01547 -0.00047 0.00314 -0.00829 -0.00584 0.00963 D24 -3.12269 -0.00038 0.00577 -0.00749 -0.00214 -3.12483 D25 -3.10191 -0.00008 0.00888 -0.01747 -0.00888 -3.11079 D26 0.04311 0.00001 0.01150 -0.01666 -0.00518 0.03793 D27 0.13117 0.00123 0.06506 -0.00637 0.05756 0.18873 D28 2.19758 -0.00034 0.05291 -0.04383 0.01058 2.20816 D29 -2.06868 0.00537 0.03822 0.03067 0.07206 -1.99663 D30 -3.03574 0.00083 0.05892 0.00262 0.06008 -2.97566 D31 -0.96933 -0.00074 0.04677 -0.03484 0.01310 -0.95622 D32 1.04759 0.00497 0.03208 0.03966 0.07458 1.12217 D33 0.00844 0.00015 0.00232 -0.00089 0.00136 0.00980 D34 -3.13205 0.00003 0.00334 -0.00239 0.00113 -3.13091 D35 -3.13657 0.00007 -0.00030 -0.00169 -0.00233 -3.13890 D36 0.00613 -0.00006 0.00072 -0.00319 -0.00256 0.00357 D37 -2.01669 -0.00398 0.14566 -0.30008 -0.11465 -2.13133 D38 0.02266 0.00272 0.06760 0.07720 0.13913 0.16180 D39 -0.12599 -0.00374 -0.11114 -0.06902 -0.16848 -0.29447 D40 -2.32106 0.00310 -0.11995 -0.02479 -0.13874 -2.45980 D41 2.03442 0.00028 -0.09245 -0.03133 -0.11781 1.91661 D42 0.08289 0.00014 0.01412 -0.02535 -0.01274 0.07015 D43 -2.06922 0.00122 0.03256 0.00290 0.02989 -2.03933 D44 2.26570 0.00134 0.01933 -0.00742 0.00465 2.27035 D45 2.73577 -0.00767 -0.11664 -0.06680 -0.16489 2.57089 D46 0.58367 -0.00659 -0.09820 -0.03855 -0.12226 0.46141 D47 -1.36460 -0.00646 -0.11143 -0.04887 -0.14750 -1.51209 Item Value Threshold Converged? Maximum Force 0.019449 0.000450 NO RMS Force 0.003745 0.000300 NO Maximum Displacement 0.682735 0.001800 NO RMS Displacement 0.093426 0.001200 NO Predicted change in Energy=-9.240132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.227024 -1.231547 -0.048096 2 6 0 -2.834315 -1.234323 -0.077439 3 6 0 -2.101318 -0.025042 -0.089894 4 6 0 -2.799505 1.205691 -0.032843 5 6 0 -4.209081 1.186751 -0.002137 6 6 0 -4.918324 -0.013187 -0.015372 7 1 0 -4.778495 -2.168598 -0.041532 8 1 0 -2.296677 -2.183005 -0.083902 9 1 0 -4.758135 2.128527 0.025923 10 1 0 -6.005900 -0.007094 -0.001220 11 8 0 -0.736661 2.602850 -0.219274 12 16 0 0.377753 1.474494 -0.211847 13 8 0 1.615396 1.348285 0.561848 14 6 0 -2.161948 2.576617 0.028134 15 1 0 -2.510723 3.300100 -0.755709 16 1 0 -2.373941 3.093711 1.000995 17 6 0 -0.613042 -0.148181 -0.066229 18 1 0 -0.300915 -0.601300 0.912699 19 1 0 -0.224651 -0.817321 -0.872324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393021 0.000000 3 C 2.444591 1.414144 0.000000 4 C 2.824565 2.440670 1.416129 0.000000 5 C 2.418801 2.785185 2.432860 1.410038 0.000000 6 C 1.401202 2.416220 2.818016 2.444456 1.393934 7 H 1.087304 2.157312 3.429934 3.911816 3.403550 8 H 2.152393 1.090456 2.166796 3.426179 3.875465 9 H 3.402595 3.875633 3.421980 2.165944 1.090500 10 H 2.160066 3.401596 3.905630 3.428239 2.157273 11 O 5.187921 4.375405 2.963923 2.498426 3.756352 12 S 5.343542 4.203943 2.899875 3.193629 4.600633 13 O 6.415717 5.184446 4.015564 4.457055 5.853947 14 C 4.332719 3.871239 2.605040 1.513154 2.474550 15 H 4.897165 4.596276 3.415770 2.234385 2.813989 16 H 4.821033 4.484065 3.315264 2.194207 2.830284 17 C 3.772914 2.472627 1.493549 2.571906 3.836359 18 H 4.090802 2.792706 2.139793 3.225247 4.394065 19 H 4.107301 2.759724 2.182150 3.380410 4.544140 6 7 8 9 10 6 C 0.000000 7 H 2.160100 0.000000 8 H 3.403798 2.482222 0.000000 9 H 2.148093 4.297703 4.965898 0.000000 10 H 1.087686 2.486011 4.301135 2.473566 0.000000 11 O 4.936752 6.255775 5.035512 4.056767 5.884236 12 S 5.504564 6.315696 4.532796 5.182822 6.556714 13 O 6.698976 7.322183 5.309549 6.443438 7.761330 14 C 3.782404 5.419247 4.762846 2.634573 4.631673 15 H 4.162032 5.963178 5.528253 2.652243 4.870631 16 H 4.142427 5.878829 5.387643 2.750769 4.879606 17 C 4.307698 4.629654 2.641108 4.730084 5.395095 18 H 4.746330 4.838977 2.734605 5.301428 5.808200 19 H 4.838549 4.822205 2.603842 5.480633 5.902383 11 12 13 14 15 11 O 0.000000 12 S 1.585927 0.000000 13 O 2.777815 1.465023 0.000000 14 C 1.446838 2.778912 4.007740 0.000000 15 H 1.980206 3.460046 4.750831 1.122266 0.000000 16 H 2.100163 3.415358 4.376547 1.121956 1.774068 17 C 2.758056 1.906817 2.756778 3.135688 3.995900 18 H 3.426049 2.456444 2.756125 3.787487 4.784115 19 H 3.519402 2.459987 3.183154 4.010331 4.710931 16 17 18 19 16 H 0.000000 17 C 3.840520 0.000000 18 H 4.237728 1.122961 0.000000 19 H 4.839931 1.117311 1.799663 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.052157 -1.024906 -0.014562 2 6 0 1.753249 -1.524328 0.048073 3 6 0 0.636772 -0.656568 0.064636 4 6 0 0.847717 0.741036 -0.022708 5 6 0 2.170112 1.226176 -0.086868 6 6 0 3.261540 0.359143 -0.077287 7 1 0 3.901930 -1.703158 -0.023917 8 1 0 1.590466 -2.602152 0.077887 9 1 0 2.345628 2.301221 -0.138469 10 1 0 4.274624 0.752976 -0.117483 11 8 0 -1.574466 1.312600 0.197459 12 16 0 -2.211842 -0.139265 0.229158 13 8 0 -3.336572 -0.713741 -0.513304 14 6 0 -0.238771 1.792448 -0.083622 15 1 0 -0.157335 2.607442 0.683603 16 1 0 -0.243519 2.332680 -1.066938 17 6 0 -0.709319 -1.303523 0.077898 18 1 0 -0.856760 -1.856631 -0.888214 19 1 0 -0.817992 -2.051892 0.900405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3725526 0.6478095 0.5195165 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 336.2076393880 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.012575 -0.002189 -0.006589 Ang= -1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535954805944E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001222036 0.002438101 0.000314906 2 6 0.001227401 0.003675857 -0.001675669 3 6 0.004968177 0.009295571 0.003636970 4 6 0.005080631 0.000232921 -0.001272894 5 6 0.002177583 -0.000160299 -0.001540475 6 6 0.001522554 -0.000050200 -0.000446152 7 1 -0.000071037 -0.000747748 -0.000192678 8 1 -0.000390597 0.000606532 -0.000610904 9 1 0.000215633 -0.000166160 0.000349224 10 1 -0.000272490 0.000308313 0.000338200 11 8 -0.023423985 0.007446953 0.008069129 12 16 0.022844380 -0.020136169 -0.019201551 13 8 -0.027168508 -0.003835007 0.002695192 14 6 0.005660181 -0.000992710 0.002235869 15 1 -0.001645987 -0.008586208 0.000730089 16 1 0.006415038 -0.007498364 -0.003645817 17 6 0.006634917 0.011244356 0.012350591 18 1 -0.001517541 0.000414975 -0.008026234 19 1 -0.003478387 0.006509285 0.005892206 ------------------------------------------------------------------- Cartesian Forces: Max 0.027168508 RMS 0.007968051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021756673 RMS 0.005484666 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.89D-03 DEPred=-9.24D-03 R= 5.29D-01 TightC=F SS= 1.41D+00 RLast= 6.36D-01 DXNew= 3.1348D+00 1.9080D+00 Trust test= 5.29D-01 RLast= 6.36D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.01825 0.01838 0.01932 0.02019 Eigenvalues --- 0.02043 0.02123 0.02155 0.02205 0.02294 Eigenvalues --- 0.03167 0.04518 0.05571 0.06588 0.07200 Eigenvalues --- 0.07880 0.09364 0.11563 0.12708 0.13153 Eigenvalues --- 0.14143 0.16000 0.16008 0.16024 0.16100 Eigenvalues --- 0.22003 0.22587 0.23113 0.24384 0.24722 Eigenvalues --- 0.26033 0.33660 0.33685 0.33696 0.33790 Eigenvalues --- 0.36872 0.37238 0.37303 0.38828 0.39615 Eigenvalues --- 0.40690 0.40945 0.42448 0.45155 0.46128 Eigenvalues --- 0.48471 0.48927 0.56692 0.77342 1.07058 Eigenvalues --- 2.22820 RFO step: Lambda=-1.04901437D-02 EMin= 3.45736153D-04 Quartic linear search produced a step of -0.20756. Iteration 1 RMS(Cart)= 0.06414957 RMS(Int)= 0.02312247 Iteration 2 RMS(Cart)= 0.02874232 RMS(Int)= 0.00587327 Iteration 3 RMS(Cart)= 0.00138530 RMS(Int)= 0.00564872 Iteration 4 RMS(Cart)= 0.00000721 RMS(Int)= 0.00564872 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00564872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 -0.00161 0.00054 0.00319 0.00386 2.63629 R2 2.64789 -0.00227 0.00040 -0.00059 0.00002 2.64791 R3 2.05471 0.00068 0.00062 -0.00067 -0.00004 2.05466 R4 2.67234 -0.00438 -0.00036 -0.00179 -0.00222 2.67012 R5 2.06066 -0.00072 0.00013 0.00094 0.00107 2.06173 R6 2.67610 -0.01260 -0.00421 0.00210 -0.00454 2.67156 R7 2.82240 -0.01075 -0.00592 0.00210 -0.00478 2.81762 R8 2.66459 -0.00324 -0.00138 -0.00106 -0.00257 2.66202 R9 2.85945 -0.01557 -0.00204 0.00325 -0.00042 2.85902 R10 2.63415 -0.00265 0.00069 0.00306 0.00383 2.63798 R11 2.06075 -0.00024 0.00008 0.00088 0.00096 2.06171 R12 2.05543 0.00028 0.00041 0.00027 0.00067 2.05610 R13 2.99697 0.00947 0.00229 0.01759 0.02200 3.01896 R14 2.73413 -0.01498 -0.00975 0.00781 -0.00234 2.73179 R15 2.76849 -0.02120 -0.00481 0.02694 0.02212 2.79062 R16 3.60336 -0.02176 0.01244 0.06481 0.07940 3.68276 R17 2.12078 -0.00553 0.00003 0.01202 0.01205 2.13283 R18 2.12019 -0.00783 0.00199 0.01226 0.01424 2.13443 R19 2.12209 -0.00759 -0.00252 0.00812 0.00560 2.12769 R20 2.11141 -0.00936 -0.00117 0.00232 0.00115 2.11256 A1 2.08918 -0.00064 0.00009 -0.00179 -0.00179 2.08739 A2 2.10074 -0.00001 0.00056 0.00189 0.00249 2.10324 A3 2.09322 0.00065 -0.00064 -0.00014 -0.00075 2.09247 A4 2.11379 0.00072 -0.00011 -0.00055 -0.00103 2.11275 A5 2.08839 -0.00039 0.00157 0.00217 0.00392 2.09231 A6 2.08099 -0.00033 -0.00145 -0.00164 -0.00290 2.07808 A7 2.07976 -0.00064 -0.00099 0.00309 0.00241 2.08217 A8 2.03293 -0.00228 0.00316 0.00332 0.00770 2.04063 A9 2.16796 0.00291 -0.00173 -0.00915 -0.01273 2.15523 A10 2.07381 0.00317 0.00315 -0.00332 0.00048 2.07429 A11 2.19110 -0.00143 -0.00624 0.00386 -0.00497 2.18613 A12 2.01806 -0.00176 0.00308 -0.00085 0.00409 2.02214 A13 2.11764 -0.00059 -0.00161 0.00125 -0.00085 2.11679 A14 2.08551 0.00019 0.00067 0.00104 0.00195 2.08746 A15 2.08001 0.00040 0.00095 -0.00230 -0.00112 2.07890 A16 2.09174 -0.00200 -0.00053 0.00092 0.00026 2.09200 A17 2.09265 0.00132 -0.00026 -0.00089 -0.00109 2.09156 A18 2.09880 0.00068 0.00079 -0.00003 0.00082 2.09962 A19 2.31655 -0.00471 0.00937 -0.02304 -0.00851 2.30804 A20 2.28815 0.00075 0.06266 -0.27511 -0.22450 2.06365 A21 1.81388 -0.00110 -0.01553 -0.00531 -0.03044 1.78343 A22 1.90215 -0.01297 -0.04993 0.00861 -0.08004 1.82210 A23 2.00932 0.00354 0.00816 0.00058 0.00525 2.01457 A24 2.00973 -0.00533 -0.00036 0.02634 0.02312 2.03286 A25 1.95292 -0.00192 -0.01797 0.00379 -0.00998 1.94295 A26 1.74673 0.00154 0.00271 -0.03611 -0.03151 1.71522 A27 1.90292 -0.00275 0.00881 0.03298 0.04222 1.94515 A28 1.82326 0.00538 0.00018 -0.03259 -0.03211 1.79116 A29 2.03354 0.00065 0.01096 -0.00830 0.00688 2.04042 A30 1.90080 -0.00076 0.00394 -0.01964 -0.01874 1.88206 A31 1.96528 0.00042 -0.00079 0.02334 0.02323 1.98850 A32 1.83954 0.00313 -0.00425 -0.00123 -0.00680 1.83275 A33 1.84827 -0.00283 -0.01213 -0.01918 -0.03246 1.81581 A34 1.86571 -0.00055 0.00102 0.02720 0.02875 1.89445 D1 -0.01245 -0.00008 0.00119 -0.00679 -0.00563 -0.01808 D2 3.12154 -0.00009 0.00172 -0.00955 -0.00803 3.11351 D3 3.13867 0.00006 0.00042 -0.00154 -0.00109 3.13758 D4 -0.01052 0.00005 0.00095 -0.00430 -0.00349 -0.01401 D5 -0.00848 0.00033 -0.00090 -0.00349 -0.00434 -0.01282 D6 3.13224 0.00038 -0.00094 -0.00291 -0.00392 3.12832 D7 3.12363 0.00020 -0.00013 -0.00871 -0.00884 3.11479 D8 -0.01884 0.00024 -0.00018 -0.00813 -0.00842 -0.02726 D9 0.03178 -0.00055 -0.00030 0.01488 0.01472 0.04650 D10 3.10021 -0.00062 0.00862 -0.02506 -0.01722 3.08299 D11 -3.10224 -0.00054 -0.00084 0.01761 0.01707 -3.08517 D12 -0.03381 -0.00061 0.00808 -0.02233 -0.01488 -0.04869 D13 -0.02991 0.00091 -0.00092 -0.01247 -0.01362 -0.04352 D14 3.08823 0.00019 -0.00146 -0.02947 -0.02976 3.05847 D15 -3.09229 0.00123 -0.01066 0.03016 0.01958 -3.07272 D16 0.02584 0.00051 -0.01121 0.01316 0.00344 0.02928 D17 3.06593 -0.00366 0.00497 -0.06532 -0.05856 3.00737 D18 -1.14063 0.00028 0.01028 -0.08739 -0.07699 -1.21762 D19 0.92557 -0.00064 0.01369 -0.05210 -0.03918 0.88639 D20 -0.15293 -0.00391 0.01441 -0.10690 -0.09122 -0.24415 D21 1.92370 0.00003 0.01972 -0.12896 -0.10964 1.81405 D22 -2.29329 -0.00089 0.02313 -0.09367 -0.07183 -2.36512 D23 0.00963 -0.00070 0.00121 0.00240 0.00381 0.01344 D24 -3.12483 -0.00064 0.00044 0.00569 0.00649 -3.11834 D25 -3.11079 -0.00004 0.00184 0.01767 0.01857 -3.09222 D26 0.03793 0.00002 0.00107 0.02096 0.02125 0.05918 D27 0.18873 0.00165 -0.01195 0.12293 0.11115 0.29988 D28 2.20816 0.00237 -0.00220 0.09488 0.09022 2.29838 D29 -1.99663 0.00417 -0.01496 0.07377 0.05671 -1.93992 D30 -2.97566 0.00101 -0.01247 0.10637 0.09540 -2.88026 D31 -0.95622 0.00172 -0.00272 0.07833 0.07447 -0.88176 D32 1.12217 0.00352 -0.01548 0.05722 0.04096 1.16313 D33 0.00980 0.00009 -0.00028 0.00566 0.00525 0.01506 D34 -3.13091 0.00005 -0.00024 0.00508 0.00483 -3.12608 D35 -3.13890 0.00003 0.00048 0.00239 0.00260 -3.13630 D36 0.00357 -0.00001 0.00053 0.00182 0.00218 0.00575 D37 -2.13133 0.01747 0.02380 0.36355 0.35481 -1.77652 D38 0.16180 -0.00557 -0.02888 0.06864 0.04915 0.21095 D39 -0.29447 0.00252 0.03497 -0.16367 -0.13808 -0.43255 D40 -2.45980 0.00611 0.02880 -0.17149 -0.14754 -2.60735 D41 1.91661 0.00037 0.02445 -0.13033 -0.11045 1.80616 D42 0.07015 0.00503 0.00264 0.06754 0.06518 0.13533 D43 -2.03933 0.00326 -0.00620 0.09868 0.08990 -1.94943 D44 2.27035 0.00372 -0.00097 0.07676 0.07405 2.34440 D45 2.57089 -0.00630 0.03422 -0.30752 -0.27619 2.29470 D46 0.46141 -0.00807 0.02538 -0.27638 -0.25147 0.20993 D47 -1.51209 -0.00760 0.03061 -0.29830 -0.26733 -1.77942 Item Value Threshold Converged? Maximum Force 0.021757 0.000450 NO RMS Force 0.005485 0.000300 NO Maximum Displacement 0.400543 0.001800 NO RMS Displacement 0.077642 0.001200 NO Predicted change in Energy=-8.622250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.234784 -1.232888 -0.047100 2 6 0 -2.840547 -1.247821 -0.092688 3 6 0 -2.099378 -0.045213 -0.122345 4 6 0 -2.782327 1.190386 -0.048172 5 6 0 -4.190182 1.186992 -0.000083 6 6 0 -4.912889 -0.007299 -0.008344 7 1 0 -4.796409 -2.163696 -0.028298 8 1 0 -2.307003 -2.199473 -0.096434 9 1 0 -4.730510 2.134143 0.035267 10 1 0 -6.000563 0.009098 0.014749 11 8 0 -0.729199 2.587057 -0.349421 12 16 0 0.410968 1.468136 -0.365318 13 8 0 1.403437 1.466325 0.728179 14 6 0 -2.122501 2.549367 0.034046 15 1 0 -2.507369 3.339231 -0.674354 16 1 0 -2.285445 3.024506 1.045700 17 6 0 -0.613641 -0.167018 -0.092542 18 1 0 -0.317814 -0.529026 0.931735 19 1 0 -0.201349 -0.875378 -0.852796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395063 0.000000 3 C 2.444626 1.412967 0.000000 4 C 2.825224 2.439308 1.413728 0.000000 5 C 2.420748 2.785391 2.429967 1.408680 0.000000 6 C 1.401213 2.416736 2.816075 2.444449 1.395960 7 H 1.087280 2.160641 3.430859 3.912389 3.405204 8 H 2.157095 1.091020 2.164398 3.423362 3.876053 9 H 3.404325 3.876340 3.420130 2.166346 1.091009 10 H 2.159706 3.402512 3.903971 3.428767 2.159892 11 O 5.193507 4.385201 2.976206 2.501355 3.749750 12 S 5.383290 4.245361 2.941274 3.221003 4.624178 13 O 6.298917 5.104097 3.908689 4.266086 5.647740 14 C 4.332872 3.866559 2.599391 1.512931 2.476396 15 H 4.927645 4.635772 3.453350 2.255048 2.814007 16 H 4.808278 4.456101 3.289699 2.192588 2.845724 17 C 3.775026 2.475327 1.491019 2.558850 3.825381 18 H 4.098316 2.816076 2.125824 3.160763 4.336846 19 H 4.128627 2.771613 2.196644 3.402389 4.570698 6 7 8 9 10 6 C 0.000000 7 H 2.159633 0.000000 8 H 3.406468 2.490594 0.000000 9 H 2.149637 4.298814 4.966987 0.000000 10 H 1.088042 2.484527 4.304942 2.475737 0.000000 11 O 4.934601 6.262186 5.046221 4.045196 5.879266 12 S 5.536045 6.357716 4.572857 5.199888 6.586423 13 O 6.527635 7.224084 5.280666 6.208979 7.579691 14 C 3.784786 5.419098 4.754213 2.640857 4.636022 15 H 4.174849 5.994939 5.572376 2.626434 4.875147 16 H 4.148049 5.863092 5.347419 2.791427 4.894655 17 C 4.303038 4.635342 2.645442 4.718081 5.390868 18 H 4.719180 4.863292 2.793635 5.231445 5.781355 19 H 4.864696 4.842946 2.599825 5.509916 5.930077 11 12 13 14 15 11 O 0.000000 12 S 1.597566 0.000000 13 O 2.639204 1.476731 0.000000 14 C 1.445600 2.783346 3.753271 0.000000 15 H 1.957865 3.480401 4.557332 1.128645 0.000000 16 H 2.135328 3.418172 4.017039 1.129492 1.762637 17 C 2.768442 1.948835 2.722131 3.109892 4.027219 18 H 3.394197 2.490406 2.643023 3.679571 4.726212 19 H 3.538428 2.470754 3.249368 4.025691 4.807546 16 17 18 19 16 H 0.000000 17 C 3.778406 0.000000 18 H 4.063514 1.125925 0.000000 19 H 4.812155 1.117920 1.821558 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.074420 -0.965435 -0.015885 2 6 0 1.788817 -1.502818 0.052257 3 6 0 0.649821 -0.666995 0.076030 4 6 0 0.816772 0.733031 -0.027313 5 6 0 2.121866 1.258510 -0.097904 6 6 0 3.240980 0.424194 -0.083594 7 1 0 3.944883 -1.616799 -0.029941 8 1 0 1.652752 -2.585000 0.078603 9 1 0 2.265617 2.338451 -0.155888 10 1 0 4.242235 0.848062 -0.124355 11 8 0 -1.608165 1.260477 0.286147 12 16 0 -2.243147 -0.204599 0.336833 13 8 0 -3.172068 -0.601152 -0.740471 14 6 0 -0.306762 1.742101 -0.119001 15 1 0 -0.240921 2.632522 0.571400 16 1 0 -0.344041 2.223597 -1.140042 17 6 0 -0.681024 -1.339284 0.071844 18 1 0 -0.828348 -1.806094 -0.942104 19 1 0 -0.789301 -2.135573 0.848983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3536299 0.6520477 0.5293513 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 336.8581328650 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.007969 0.002052 -0.007928 Ang= -1.31 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) = -0.612650646214E-01 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 0.9982 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 0.002846924 0.002984596 0.000447133 2 6 -0.000008867 0.002786800 -0.002515698 3 6 0.006715278 0.008599481 0.004434182 4 6 0.004324245 0.002960427 -0.001607360 5 6 0.000282446 -0.000910243 -0.002198861 6 6 0.002317845 0.000754381 -0.000613583 7 1 0.000218873 -0.000770185 -0.000291149 8 1 -0.000944049 0.000706765 -0.000798666 9 1 0.000374507 -0.000445039 0.000491795 10 1 0.000010842 0.000509440 0.000473807 11 8 -0.023633948 0.013902153 0.004153398 12 16 0.004652733 -0.037136833 0.012983193 13 8 -0.018032974 -0.001810920 -0.010695052 14 6 0.004023639 0.001603153 0.000418739 15 1 -0.002782349 -0.011229806 0.000607621 16 1 0.010704307 -0.009531509 -0.006243601 17 6 0.014482388 0.019832025 0.003102923 18 1 0.000339646 0.001205384 -0.009909628 19 1 -0.005891485 0.005989930 0.007760810 ------------------------------------------------------------------- Cartesian Forces: Max 0.037136833 RMS 0.008622764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034440821 RMS 0.005936389 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -7.67D-03 DEPred=-8.62D-03 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 7.51D-01 DXNew= 3.2089D+00 2.2519D+00 Trust test= 8.90D-01 RLast= 7.51D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.01823 0.01837 0.01942 0.02020 Eigenvalues --- 0.02048 0.02124 0.02155 0.02206 0.02295 Eigenvalues --- 0.03090 0.04512 0.05433 0.05583 0.06672 Eigenvalues --- 0.07824 0.08162 0.11728 0.12851 0.12983 Eigenvalues --- 0.14136 0.15999 0.16008 0.16022 0.16100 Eigenvalues --- 0.22001 0.22517 0.22794 0.24244 0.24636 Eigenvalues --- 0.25472 0.33660 0.33685 0.33697 0.33788 Eigenvalues --- 0.36859 0.37238 0.37290 0.38887 0.39490 Eigenvalues --- 0.40643 0.40887 0.42387 0.45013 0.46060 Eigenvalues --- 0.48465 0.48702 0.56669 0.77360 1.07117 Eigenvalues --- 1.80584 RFO step: Lambda=-3.15174500D-03 EMin= 2.73796636D-03 Quartic linear search produced a step of 0.09505. Iteration 1 RMS(Cart)= 0.02485260 RMS(Int)= 0.00098416 Iteration 2 RMS(Cart)= 0.00082879 RMS(Int)= 0.00059308 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00059308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 -0.00334 0.00037 -0.00182 -0.00141 2.63488 R2 2.64791 -0.00223 0.00000 0.00038 0.00043 2.64834 R3 2.05466 0.00054 0.00000 0.00110 0.00110 2.05576 R4 2.67012 -0.00414 -0.00021 -0.00032 -0.00054 2.66958 R5 2.06173 -0.00108 0.00010 -0.00104 -0.00094 2.06079 R6 2.67156 -0.01033 -0.00043 -0.01380 -0.01448 2.65707 R7 2.81762 -0.01069 -0.00045 -0.00981 -0.01013 2.80749 R8 2.66202 -0.00277 -0.00024 -0.00078 -0.00107 2.66095 R9 2.85902 -0.01656 -0.00004 -0.01420 -0.01459 2.84443 R10 2.63798 -0.00419 0.00036 -0.00218 -0.00181 2.63617 R11 2.06171 -0.00056 0.00009 -0.00060 -0.00051 2.06119 R12 2.05610 0.00001 0.00006 0.00018 0.00024 2.05634 R13 3.01896 0.01202 0.00209 0.01282 0.01502 3.03398 R14 2.73179 -0.01774 -0.00022 -0.01232 -0.01269 2.71909 R15 2.79062 -0.02004 0.00210 -0.00837 -0.00627 2.78435 R16 3.68276 -0.03444 0.00755 -0.00593 0.00195 3.68471 R17 2.13283 -0.00729 0.00115 -0.00653 -0.00539 2.12744 R18 2.13443 -0.01115 0.00135 -0.01145 -0.01010 2.12433 R19 2.12769 -0.00931 0.00053 -0.01097 -0.01044 2.11725 R20 2.11256 -0.01125 0.00011 -0.01092 -0.01081 2.10175 A1 2.08739 0.00011 -0.00017 0.00072 0.00055 2.08794 A2 2.10324 -0.00067 0.00024 -0.00160 -0.00137 2.10187 A3 2.09247 0.00056 -0.00007 0.00092 0.00085 2.09332 A4 2.11275 0.00049 -0.00010 -0.00019 -0.00034 2.11241 A5 2.09231 -0.00072 0.00037 -0.00112 -0.00072 2.09159 A6 2.07808 0.00023 -0.00028 0.00131 0.00106 2.07915 A7 2.08217 -0.00106 0.00023 -0.00130 -0.00119 2.08099 A8 2.04063 -0.00239 0.00073 0.00091 0.00173 2.04236 A9 2.15523 0.00343 -0.00121 0.00300 0.00151 2.15674 A10 2.07429 0.00298 0.00005 0.00587 0.00611 2.08040 A11 2.18613 -0.00170 -0.00047 -0.01003 -0.01120 2.17493 A12 2.02214 -0.00128 0.00039 0.00446 0.00533 2.02747 A13 2.11679 -0.00091 -0.00008 -0.00240 -0.00261 2.11418 A14 2.08746 0.00036 0.00019 0.00032 0.00057 2.08803 A15 2.07890 0.00055 -0.00011 0.00208 0.00203 2.08093 A16 2.09200 -0.00155 0.00003 -0.00195 -0.00195 2.09005 A17 2.09156 0.00131 -0.00010 0.00191 0.00182 2.09338 A18 2.09962 0.00024 0.00008 0.00004 0.00013 2.09975 A19 2.30804 -0.00843 -0.00081 0.01839 0.01715 2.32519 A20 2.06365 -0.00070 -0.02134 0.04282 0.01752 2.08117 A21 1.78343 0.00358 -0.00289 -0.02275 -0.02693 1.75650 A22 1.82210 -0.00703 -0.00761 -0.05729 -0.06741 1.75470 A23 2.01457 0.00325 0.00050 0.01871 0.01840 2.03297 A24 2.03286 -0.00844 0.00220 -0.03292 -0.03061 2.00225 A25 1.94295 0.00089 -0.00095 0.00538 0.00470 1.94765 A26 1.71522 0.00342 -0.00299 0.02494 0.02252 1.73774 A27 1.94515 -0.00583 0.00401 -0.04647 -0.04210 1.90304 A28 1.79116 0.00682 -0.00305 0.03030 0.02748 1.81864 A29 2.04042 -0.00074 0.00065 0.01920 0.02016 2.06058 A30 1.88206 0.00149 -0.00178 0.00657 0.00460 1.88665 A31 1.98850 -0.00088 0.00221 -0.01560 -0.01350 1.97500 A32 1.83275 0.00064 -0.00065 0.00305 0.00202 1.83477 A33 1.81581 0.00070 -0.00309 -0.00349 -0.00652 1.80929 A34 1.89445 -0.00124 0.00273 -0.01048 -0.00774 1.88671 D1 -0.01808 0.00003 -0.00054 0.00545 0.00493 -0.01316 D2 3.11351 -0.00017 -0.00076 0.00601 0.00525 3.11876 D3 3.13758 0.00019 -0.00010 0.00201 0.00191 3.13950 D4 -0.01401 -0.00002 -0.00033 0.00258 0.00223 -0.01177 D5 -0.01282 0.00055 -0.00041 0.00522 0.00481 -0.00801 D6 3.12832 0.00044 -0.00037 0.00300 0.00261 3.13092 D7 3.11479 0.00039 -0.00084 0.00862 0.00779 3.12258 D8 -0.02726 0.00028 -0.00080 0.00640 0.00559 -0.02167 D9 0.04650 -0.00109 0.00140 -0.01724 -0.01586 0.03065 D10 3.08299 -0.00099 -0.00164 0.00943 0.00776 3.09075 D11 -3.08517 -0.00088 0.00162 -0.01779 -0.01616 -3.10133 D12 -0.04869 -0.00079 -0.00141 0.00888 0.00745 -0.04124 D13 -0.04352 0.00150 -0.00129 0.01806 0.01679 -0.02673 D14 3.05847 0.00138 -0.00283 0.02790 0.02517 3.08364 D15 -3.07272 0.00179 0.00186 -0.01031 -0.00846 -3.08118 D16 0.02928 0.00167 0.00033 -0.00046 -0.00008 0.02920 D17 3.00737 -0.00169 -0.00557 -0.01254 -0.01804 2.98932 D18 -1.21762 -0.00023 -0.00732 0.00843 0.00124 -1.21638 D19 0.88639 -0.00130 -0.00372 -0.01012 -0.01380 0.87260 D20 -0.24415 -0.00191 -0.00867 0.01506 0.00651 -0.23763 D21 1.81405 -0.00044 -0.01042 0.03603 0.02580 1.83985 D22 -2.36512 -0.00151 -0.00683 0.01749 0.01076 -2.35436 D23 0.01344 -0.00095 0.00036 -0.00775 -0.00739 0.00605 D24 -3.11834 -0.00074 0.00062 -0.00777 -0.00714 -3.12549 D25 -3.09222 -0.00081 0.00177 -0.01635 -0.01470 -3.10692 D26 0.05918 -0.00060 0.00202 -0.01637 -0.01445 0.04473 D27 0.29988 0.00124 0.01056 -0.04926 -0.03868 0.26120 D28 2.29838 0.00201 0.00858 -0.02608 -0.01777 2.28061 D29 -1.93992 0.00581 0.00539 -0.00500 0.00044 -1.93948 D30 -2.88026 0.00121 0.00907 -0.03964 -0.03050 -2.91076 D31 -0.88176 0.00198 0.00708 -0.01646 -0.00959 -0.89134 D32 1.16313 0.00577 0.00389 0.00463 0.00861 1.17175 D33 0.01506 -0.00005 0.00050 -0.00395 -0.00349 0.01157 D34 -3.12608 0.00005 0.00046 -0.00172 -0.00128 -3.12736 D35 -3.13630 -0.00027 0.00025 -0.00394 -0.00375 -3.14004 D36 0.00575 -0.00016 0.00021 -0.00171 -0.00153 0.00422 D37 -1.77652 0.00598 0.03372 -0.00504 0.02754 -1.74898 D38 0.21095 -0.00056 0.00467 -0.07076 -0.06507 0.14588 D39 -0.43255 -0.00016 -0.01312 0.08991 0.07684 -0.35570 D40 -2.60735 0.00614 -0.01402 0.10361 0.08918 -2.51817 D41 1.80616 -0.00139 -0.01050 0.07135 0.06096 1.86711 D42 0.13533 0.00027 0.00620 0.01295 0.01827 0.15360 D43 -1.94943 -0.00166 0.00854 -0.00903 -0.00147 -1.95091 D44 2.34440 -0.00082 0.00704 0.00279 0.00892 2.35332 D45 2.29470 -0.00193 -0.02625 0.02587 0.00076 2.29545 D46 0.20993 -0.00385 -0.02390 0.00388 -0.01899 0.19094 D47 -1.77942 -0.00302 -0.02541 0.01571 -0.00859 -1.78801 Item Value Threshold Converged? Maximum Force 0.034441 0.000450 NO RMS Force 0.005936 0.000300 NO Maximum Displacement 0.158325 0.001800 NO RMS Displacement 0.024900 0.001200 NO Predicted change in Energy=-1.675685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.226660 -1.229722 -0.047031 2 6 0 -2.833077 -1.237080 -0.091700 3 6 0 -2.098581 -0.030463 -0.108010 4 6 0 -2.787263 1.193564 -0.041021 5 6 0 -4.194517 1.188188 0.007931 6 6 0 -4.911996 -0.008124 -0.001750 7 1 0 -4.782516 -2.164793 -0.036787 8 1 0 -2.295631 -2.185869 -0.105422 9 1 0 -4.736524 2.134011 0.044750 10 1 0 -5.999815 0.003757 0.023169 11 8 0 -0.729071 2.591364 -0.319391 12 16 0 0.428219 1.479751 -0.371120 13 8 0 1.383345 1.382542 0.746571 14 6 0 -2.126078 2.544310 0.021989 15 1 0 -2.523899 3.297993 -0.713613 16 1 0 -2.275290 3.031591 1.023989 17 6 0 -0.617223 -0.141771 -0.088810 18 1 0 -0.309386 -0.515884 0.921422 19 1 0 -0.221542 -0.845938 -0.853383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394317 0.000000 3 C 2.443493 1.412683 0.000000 4 C 2.818548 2.431604 1.406063 0.000000 5 C 2.418748 2.783050 2.427242 1.408116 0.000000 6 C 1.401442 2.416677 2.815510 2.441329 1.395002 7 H 1.087860 2.159625 3.429860 3.906355 3.404441 8 H 2.155574 1.090522 2.164396 3.415614 3.873355 9 H 3.403393 3.873755 3.415703 2.165967 1.090737 10 H 2.161129 3.403101 3.903589 3.426405 2.159215 11 O 5.187293 4.374434 2.965505 2.503496 3.753047 12 S 5.395755 4.253856 2.955451 3.245026 4.647405 13 O 6.239061 5.034216 3.853661 4.248528 5.629912 14 C 4.319783 3.848595 2.578200 1.505208 2.473400 15 H 4.883025 4.587947 3.409732 2.224941 2.786193 16 H 4.807673 4.447183 3.269377 2.185110 2.848498 17 C 3.770068 2.471785 1.485658 2.548426 3.817746 18 H 4.097865 2.813460 2.120515 3.160441 4.339652 19 H 4.103470 2.748321 2.178040 3.376748 4.545774 6 7 8 9 10 6 C 0.000000 7 H 2.160836 0.000000 8 H 3.405685 2.487921 0.000000 9 H 2.149813 4.299823 4.964059 0.000000 10 H 1.088169 2.487573 4.304879 2.476763 0.000000 11 O 4.935089 6.255503 5.032082 4.049871 5.881650 12 S 5.555907 6.367592 4.574574 5.222602 6.607090 13 O 6.490397 7.156471 5.195605 6.205647 7.545556 14 C 3.778468 5.407011 4.734932 2.642592 4.632521 15 H 4.140068 5.949914 5.522205 2.612600 4.845290 16 H 4.152617 5.866331 5.338340 2.796825 4.903214 17 C 4.297734 4.630873 2.644932 4.708042 5.385723 18 H 4.721662 4.862711 2.790776 5.233551 5.784278 19 H 4.840204 4.817540 2.580060 5.483776 5.905825 11 12 13 14 15 11 O 0.000000 12 S 1.605515 0.000000 13 O 2.657033 1.473414 0.000000 14 C 1.438883 2.795041 3.767064 0.000000 15 H 1.968792 3.484007 4.589950 1.125793 0.000000 16 H 2.095056 3.415186 4.022677 1.124149 1.775397 17 C 2.745124 1.949867 2.650220 3.082848 3.982181 18 H 3.372054 2.489435 2.549497 3.670714 4.703517 19 H 3.515363 2.462437 3.178307 3.985890 4.742631 16 17 18 19 16 H 0.000000 17 C 3.749364 0.000000 18 H 4.057078 1.120400 0.000000 19 H 4.772592 1.112199 1.807370 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060267 -0.983424 -0.006419 2 6 0 1.769004 -1.504994 0.062319 3 6 0 0.639993 -0.655896 0.068795 4 6 0 0.825660 0.734148 -0.032780 5 6 0 2.134300 1.248852 -0.105798 6 6 0 3.243924 0.403640 -0.086190 7 1 0 3.922825 -1.646316 -0.008814 8 1 0 1.621374 -2.584714 0.102925 9 1 0 2.287055 2.326958 -0.169516 10 1 0 4.249690 0.816708 -0.130015 11 8 0 -1.601271 1.277064 0.254860 12 16 0 -2.263970 -0.182386 0.347142 13 8 0 -3.125248 -0.652602 -0.751970 14 6 0 -0.289364 1.742354 -0.109540 15 1 0 -0.192355 2.606923 0.604967 16 1 0 -0.340355 2.226417 -1.122848 17 6 0 -0.694874 -1.308001 0.077128 18 1 0 -0.851391 -1.793259 -0.920531 19 1 0 -0.794628 -2.090319 0.861356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3519433 0.6544349 0.5310953 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3784611992 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004074 0.000934 0.001927 Ang= 0.53 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) = -0.632203740719E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 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 0.002664914 0.002027826 0.000365491 2 6 -0.000911943 0.001032901 -0.001823838 3 6 0.005746836 0.004813629 0.002305054 4 6 0.002763958 0.003387341 -0.001038901 5 6 -0.001256036 -0.000833293 -0.001955337 6 6 0.001765604 0.001044441 -0.000578820 7 1 0.000218970 -0.000462183 -0.000216875 8 1 -0.000762925 0.000452852 -0.000572046 9 1 0.000268491 -0.000353612 0.000454793 10 1 0.000117538 0.000348694 0.000459472 11 8 -0.015311494 0.013987994 -0.000765941 12 16 -0.006824223 -0.039411653 0.018040365 13 8 -0.011874028 0.003554713 -0.010024891 14 6 0.003927122 0.003414056 0.002276488 15 1 -0.000919959 -0.008362329 0.000810883 16 1 0.007191566 -0.007386084 -0.003917057 17 6 0.015957456 0.017982803 -0.002654586 18 1 0.001236078 0.001525217 -0.006760003 19 1 -0.003997925 0.003236687 0.005595747 ------------------------------------------------------------------- Cartesian Forces: Max 0.039411653 RMS 0.007990028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032678215 RMS 0.004824131 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.96D-03 DEPred=-1.68D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 3.7873D+00 6.1836D-01 Trust test= 1.17D+00 RLast= 2.06D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.01724 0.01830 0.01943 0.02021 Eigenvalues --- 0.02040 0.02124 0.02155 0.02206 0.02292 Eigenvalues --- 0.02996 0.04377 0.05161 0.06563 0.07633 Eigenvalues --- 0.07843 0.10230 0.11527 0.12596 0.13013 Eigenvalues --- 0.14282 0.15999 0.16008 0.16013 0.16096 Eigenvalues --- 0.22002 0.22567 0.22924 0.24310 0.24664 Eigenvalues --- 0.26943 0.33658 0.33685 0.33692 0.33788 Eigenvalues --- 0.36828 0.37216 0.37377 0.38373 0.39652 Eigenvalues --- 0.40812 0.40906 0.42386 0.44227 0.46016 Eigenvalues --- 0.48461 0.49852 0.57274 0.63930 0.93608 Eigenvalues --- 1.07352 RFO step: Lambda=-6.91164665D-03 EMin= 3.65513992D-03 Quartic linear search produced a step of 0.24679. Iteration 1 RMS(Cart)= 0.06059522 RMS(Int)= 0.00470638 Iteration 2 RMS(Cart)= 0.00448984 RMS(Int)= 0.00034776 Iteration 3 RMS(Cart)= 0.00002411 RMS(Int)= 0.00034743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63488 -0.00289 -0.00035 -0.00418 -0.00447 2.63041 R2 2.64834 -0.00117 0.00011 0.00122 0.00146 2.64981 R3 2.05576 0.00028 0.00027 0.00078 0.00105 2.05681 R4 2.66958 -0.00213 -0.00013 -0.00007 -0.00028 2.66931 R5 2.06079 -0.00076 -0.00023 -0.00151 -0.00174 2.05905 R6 2.65707 -0.00361 -0.00357 -0.00323 -0.00691 2.65017 R7 2.80749 -0.00684 -0.00250 -0.00256 -0.00498 2.80251 R8 2.66095 -0.00095 -0.00026 0.00181 0.00149 2.66245 R9 2.84443 -0.00952 -0.00360 -0.01349 -0.01713 2.82730 R10 2.63617 -0.00330 -0.00045 -0.00488 -0.00525 2.63092 R11 2.06119 -0.00042 -0.00013 -0.00058 -0.00071 2.06049 R12 2.05634 -0.00010 0.00006 0.00001 0.00007 2.05641 R13 3.03398 0.00837 0.00371 0.02147 0.02513 3.05911 R14 2.71909 -0.01366 -0.00313 -0.00251 -0.00567 2.71342 R15 2.78435 -0.01554 -0.00155 0.00405 0.00250 2.78685 R16 3.68471 -0.03268 0.00048 -0.04169 -0.04119 3.64352 R17 2.12744 -0.00580 -0.00133 -0.00790 -0.00923 2.11821 R18 2.12433 -0.00765 -0.00249 -0.01757 -0.02006 2.10427 R19 2.11725 -0.00626 -0.00258 -0.00871 -0.01129 2.10596 R20 2.10175 -0.00732 -0.00267 -0.01235 -0.01502 2.08673 A1 2.08794 0.00061 0.00014 0.00175 0.00189 2.08983 A2 2.10187 -0.00075 -0.00034 -0.00296 -0.00330 2.09857 A3 2.09332 0.00014 0.00021 0.00120 0.00141 2.09473 A4 2.11241 0.00019 -0.00008 -0.00128 -0.00158 2.11083 A5 2.09159 -0.00054 -0.00018 -0.00252 -0.00261 2.08898 A6 2.07915 0.00035 0.00026 0.00375 0.00411 2.08326 A7 2.08099 -0.00095 -0.00029 0.00045 0.00018 2.08116 A8 2.04236 -0.00137 0.00043 -0.00193 -0.00095 2.04142 A9 2.15674 0.00229 0.00037 0.00121 0.00091 2.15765 A10 2.08040 0.00139 0.00151 0.00088 0.00241 2.08280 A11 2.17493 -0.00002 -0.00277 -0.00029 -0.00383 2.17110 A12 2.02747 -0.00137 0.00132 -0.00020 0.00174 2.02921 A13 2.11418 -0.00066 -0.00064 -0.00100 -0.00182 2.11236 A14 2.08803 0.00028 0.00014 -0.00089 -0.00067 2.08736 A15 2.08093 0.00038 0.00050 0.00187 0.00245 2.08338 A16 2.09005 -0.00056 -0.00048 -0.00025 -0.00071 2.08934 A17 2.09338 0.00065 0.00045 0.00174 0.00217 2.09555 A18 2.09975 -0.00009 0.00003 -0.00150 -0.00148 2.09827 A19 2.32519 -0.01019 0.00423 -0.04443 -0.04065 2.28454 A20 2.08117 -0.00352 0.00432 -0.17239 -0.16774 1.91343 A21 1.75650 0.00912 -0.00665 0.02626 0.01867 1.77517 A22 1.75470 -0.00056 -0.01664 0.04927 0.03230 1.78700 A23 2.03297 0.00126 0.00454 0.00294 0.00642 2.03939 A24 2.00225 -0.00613 -0.00755 -0.02608 -0.03316 1.96909 A25 1.94765 0.00105 0.00116 0.02476 0.02591 1.97355 A26 1.73774 0.00214 0.00556 0.01079 0.01642 1.75416 A27 1.90304 -0.00307 -0.01039 -0.05016 -0.05959 1.84345 A28 1.81864 0.00515 0.00678 0.03764 0.04475 1.86339 A29 2.06058 -0.00324 0.00497 -0.01637 -0.01178 2.04880 A30 1.88665 0.00211 0.00113 0.00829 0.00912 1.89578 A31 1.97500 0.00035 -0.00333 -0.01539 -0.01817 1.95683 A32 1.83477 0.00001 0.00050 0.00016 0.00074 1.83551 A33 1.80929 0.00203 -0.00161 0.02908 0.02756 1.83685 A34 1.88671 -0.00132 -0.00191 -0.00444 -0.00645 1.88027 D1 -0.01316 0.00002 0.00122 0.00433 0.00547 -0.00769 D2 3.11876 -0.00015 0.00129 -0.00224 -0.00110 3.11766 D3 3.13950 0.00014 0.00047 0.00462 0.00510 -3.13859 D4 -0.01177 -0.00003 0.00055 -0.00195 -0.00147 -0.01324 D5 -0.00801 0.00036 0.00119 0.00785 0.00910 0.00109 D6 3.13092 0.00035 0.00064 0.00338 0.00406 3.13498 D7 3.12258 0.00024 0.00192 0.00753 0.00944 3.13201 D8 -0.02167 0.00023 0.00138 0.00306 0.00439 -0.01728 D9 0.03065 -0.00071 -0.00391 -0.01899 -0.02293 0.00772 D10 3.09075 -0.00089 0.00191 -0.02251 -0.02102 3.06973 D11 -3.10133 -0.00053 -0.00399 -0.01243 -0.01634 -3.11768 D12 -0.04124 -0.00072 0.00184 -0.01596 -0.01443 -0.05567 D13 -0.02673 0.00095 0.00414 0.02122 0.02554 -0.00119 D14 3.08364 0.00110 0.00621 0.03666 0.04297 3.12661 D15 -3.08118 0.00135 -0.00209 0.02514 0.02358 -3.05759 D16 0.02920 0.00149 -0.00002 0.04058 0.04101 0.07021 D17 2.98932 -0.00052 -0.00445 -0.06201 -0.06612 2.92320 D18 -1.21638 -0.00100 0.00031 -0.06620 -0.06589 -1.28227 D19 0.87260 -0.00101 -0.00341 -0.07568 -0.07903 0.79357 D20 -0.23763 -0.00089 0.00161 -0.06575 -0.06416 -0.30179 D21 1.83985 -0.00137 0.00637 -0.06994 -0.06393 1.77592 D22 -2.35436 -0.00138 0.00266 -0.07941 -0.07707 -2.43143 D23 0.00605 -0.00057 -0.00182 -0.00941 -0.01140 -0.00535 D24 -3.12549 -0.00050 -0.00176 -0.00614 -0.00797 -3.13345 D25 -3.10692 -0.00072 -0.00363 -0.02356 -0.02734 -3.13425 D26 0.04473 -0.00065 -0.00357 -0.02029 -0.02391 0.02083 D27 0.26120 0.00157 -0.00955 0.04565 0.03692 0.29812 D28 2.28061 0.00064 -0.00438 0.04219 0.03803 2.31864 D29 -1.93948 0.00386 0.00011 0.09125 0.09192 -1.84757 D30 -2.91076 0.00175 -0.00753 0.06069 0.05388 -2.85688 D31 -0.89134 0.00083 -0.00237 0.05722 0.05499 -0.83635 D32 1.17175 0.00404 0.00213 0.10629 0.10888 1.28062 D33 0.01157 -0.00009 -0.00086 -0.00531 -0.00613 0.00544 D34 -3.12736 -0.00008 -0.00032 -0.00082 -0.00108 -3.12844 D35 -3.14004 -0.00016 -0.00092 -0.00858 -0.00957 3.13357 D36 0.00422 -0.00015 -0.00038 -0.00409 -0.00452 -0.00030 D37 -1.74898 -0.00178 0.00680 0.05503 0.06140 -1.68758 D38 0.14588 0.00214 -0.01606 0.06519 0.04888 0.19476 D39 -0.35570 -0.00221 0.01896 -0.10102 -0.08164 -0.43734 D40 -2.51817 0.00319 0.02201 -0.07796 -0.05565 -2.57382 D41 1.86711 -0.00246 0.01504 -0.10905 -0.09302 1.77409 D42 0.15360 -0.00116 0.00451 0.01610 0.01972 0.17332 D43 -1.95091 -0.00187 -0.00036 0.01553 0.01474 -1.93617 D44 2.35332 -0.00123 0.00220 0.00875 0.01037 2.36369 D45 2.29545 -0.00202 0.00019 -0.14307 -0.14330 2.15215 D46 0.19094 -0.00273 -0.00469 -0.14365 -0.14827 0.04267 D47 -1.78801 -0.00208 -0.00212 -0.15043 -0.15264 -1.94065 Item Value Threshold Converged? Maximum Force 0.032678 0.000450 NO RMS Force 0.004824 0.000300 NO Maximum Displacement 0.310954 0.001800 NO RMS Displacement 0.061779 0.001200 NO Predicted change in Energy=-4.231994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.225041 -1.222986 -0.072358 2 6 0 -2.834121 -1.238578 -0.123698 3 6 0 -2.093196 -0.036081 -0.106661 4 6 0 -2.774360 1.187232 -0.027498 5 6 0 -4.182011 1.190905 0.031837 6 6 0 -4.904480 0.001076 0.006683 7 1 0 -4.784460 -2.156570 -0.083331 8 1 0 -2.306141 -2.190923 -0.162479 9 1 0 -4.716268 2.139880 0.085762 10 1 0 -5.991989 0.019766 0.040874 11 8 0 -0.732917 2.578389 -0.398787 12 16 0 0.413698 1.435811 -0.417278 13 8 0 1.243674 1.547092 0.796643 14 6 0 -2.106335 2.525227 0.016723 15 1 0 -2.563237 3.262924 -0.692840 16 1 0 -2.132296 2.992843 1.026978 17 6 0 -0.615575 -0.157123 -0.069999 18 1 0 -0.310597 -0.484584 0.950640 19 1 0 -0.241853 -0.906872 -0.789431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391954 0.000000 3 C 2.440222 1.412537 0.000000 4 C 2.813475 2.428452 1.402407 0.000000 5 C 2.416521 2.782694 2.426484 1.408907 0.000000 6 C 1.402217 2.416635 2.813814 2.438350 1.392224 7 H 1.088416 2.155959 3.426357 3.901876 3.403204 8 H 2.151093 1.089600 2.166058 3.413119 3.872132 9 H 3.402230 3.873026 3.413552 2.165958 1.090363 10 H 2.163182 3.403328 3.901983 3.423564 2.155844 11 O 5.172227 4.365773 2.961612 2.498131 3.742566 12 S 5.357805 4.217449 2.923605 3.221402 4.624093 13 O 6.191554 5.023485 3.802249 4.117439 5.490889 14 C 4.306500 3.836094 2.564311 1.496142 2.467605 15 H 4.823896 4.545418 3.383486 2.189920 2.727426 16 H 4.833356 4.440894 3.234354 2.187326 2.904930 17 C 3.763550 2.468679 1.483023 2.543511 3.814055 18 H 4.112741 2.844448 2.120543 3.133983 4.317327 19 H 4.059546 2.696866 2.156832 3.373337 4.538722 6 7 8 9 10 6 C 0.000000 7 H 2.162855 0.000000 8 H 3.403651 2.479820 0.000000 9 H 2.148525 4.300317 4.962478 0.000000 10 H 1.088206 2.491985 4.302786 2.474744 0.000000 11 O 4.920253 6.239740 5.027645 4.036603 5.864954 12 S 5.524602 6.327525 4.540446 5.202434 6.576314 13 O 6.388584 7.129507 5.243459 6.031390 7.433621 14 C 3.768429 5.394588 4.723781 2.639130 4.623442 15 H 4.075587 5.888654 5.485602 2.550096 4.776269 16 H 4.204364 5.897730 5.321321 2.879296 4.970796 17 C 4.292506 4.623588 2.646301 4.702783 5.380465 18 H 4.714943 4.886725 2.851811 5.200554 5.775834 19 H 4.816457 4.763990 2.510606 5.483525 5.883207 11 12 13 14 15 11 O 0.000000 12 S 1.618812 0.000000 13 O 2.529731 1.474737 0.000000 14 C 1.435881 2.779524 3.575974 0.000000 15 H 1.976140 3.503773 4.433420 1.120909 0.000000 16 H 2.040304 3.315466 3.679731 1.113532 1.793440 17 C 2.757698 1.928068 2.666876 3.069998 3.984726 18 H 3.373590 2.466520 2.562651 3.627098 4.671106 19 H 3.541298 2.460977 3.277859 3.988167 4.773401 16 17 18 19 16 H 0.000000 17 C 3.664163 0.000000 18 H 3.926438 1.114427 0.000000 19 H 4.699031 1.104253 1.791899 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.062302 -0.937787 0.003678 2 6 0 1.784621 -1.486152 0.069736 3 6 0 0.638286 -0.661033 0.050968 4 6 0 0.796325 0.729132 -0.045013 5 6 0 2.093980 1.272834 -0.119148 6 6 0 3.218462 0.452407 -0.092170 7 1 0 3.937670 -1.584489 0.016161 8 1 0 1.663563 -2.567764 0.121589 9 1 0 2.222027 2.353575 -0.186182 10 1 0 4.214974 0.887222 -0.137921 11 8 0 -1.620511 1.233000 0.336670 12 16 0 -2.239666 -0.262204 0.376232 13 8 0 -3.056701 -0.492212 -0.829753 14 6 0 -0.334979 1.707042 -0.092801 15 1 0 -0.192048 2.571673 0.606071 16 1 0 -0.497486 2.137238 -1.106939 17 6 0 -0.679482 -1.341061 0.030777 18 1 0 -0.841931 -1.772129 -0.983983 19 1 0 -0.731491 -2.168650 0.759999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3690985 0.6630244 0.5414244 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 338.5645121632 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.012926 0.000035 -0.005179 Ang= -1.60 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) = -0.679329971241E-01 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000825757 0.001094796 0.000292705 2 6 -0.000687123 0.000247338 -0.000941736 3 6 0.003923708 0.002365789 0.002595864 4 6 0.000179517 0.000054902 -0.000587693 5 6 -0.000911800 0.000093190 -0.002129464 6 6 0.000554987 -0.000098858 -0.000681634 7 1 -0.000082666 -0.000150992 -0.000200135 8 1 -0.000209428 0.000178491 -0.000517201 9 1 0.000111274 -0.000082384 0.000549885 10 1 0.000013858 -0.000038253 0.000532575 11 8 -0.015104634 0.011622588 -0.009390756 12 16 -0.007713129 -0.029418248 0.023353075 13 8 -0.004967582 -0.003101981 -0.010788058 14 6 0.008466049 0.005568482 0.001549779 15 1 -0.000044083 -0.004090505 0.000874392 16 1 0.000450943 -0.004432272 0.000372054 17 6 0.014777381 0.018891077 -0.003926700 18 1 0.001002776 0.000074517 -0.003037529 19 1 -0.000585803 0.001222323 0.002080578 ------------------------------------------------------------------- Cartesian Forces: Max 0.029418248 RMS 0.007084335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028931333 RMS 0.003812039 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -4.71D-03 DEPred=-4.23D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 3.7873D+00 1.3458D+00 Trust test= 1.11D+00 RLast= 4.49D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.01708 0.01830 0.01937 0.02017 Eigenvalues --- 0.02024 0.02123 0.02154 0.02206 0.02286 Eigenvalues --- 0.03718 0.04687 0.05130 0.06694 0.06900 Eigenvalues --- 0.07916 0.09590 0.11161 0.12421 0.13028 Eigenvalues --- 0.14665 0.15999 0.16003 0.16014 0.16112 Eigenvalues --- 0.22001 0.22574 0.22797 0.24125 0.24626 Eigenvalues --- 0.26772 0.33548 0.33670 0.33685 0.33779 Eigenvalues --- 0.34395 0.36926 0.37287 0.37519 0.39545 Eigenvalues --- 0.40626 0.40842 0.41170 0.42754 0.46005 Eigenvalues --- 0.48462 0.48878 0.51325 0.58551 0.85138 Eigenvalues --- 1.08773 RFO step: Lambda=-5.15155989D-03 EMin= 5.67278818D-03 Quartic linear search produced a step of 0.34556. Iteration 1 RMS(Cart)= 0.03287737 RMS(Int)= 0.00088833 Iteration 2 RMS(Cart)= 0.00096207 RMS(Int)= 0.00021023 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00021023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63041 -0.00082 -0.00154 -0.00533 -0.00687 2.62355 R2 2.64981 -0.00087 0.00051 0.00012 0.00064 2.65045 R3 2.05681 0.00017 0.00036 0.00184 0.00220 2.05901 R4 2.66931 -0.00031 -0.00010 0.00171 0.00159 2.67090 R5 2.05905 -0.00024 -0.00060 -0.00164 -0.00224 2.05681 R6 2.65017 -0.00059 -0.00239 -0.00931 -0.01177 2.63840 R7 2.80251 -0.00280 -0.00172 -0.01020 -0.01197 2.79054 R8 2.66245 0.00025 0.00052 0.00332 0.00384 2.66628 R9 2.82730 -0.00202 -0.00592 -0.01276 -0.01869 2.80860 R10 2.63092 -0.00094 -0.00181 -0.00562 -0.00742 2.62350 R11 2.06049 -0.00010 -0.00024 -0.00075 -0.00099 2.05950 R12 2.05641 0.00000 0.00002 0.00032 0.00034 2.05676 R13 3.05911 0.01127 0.00868 0.01867 0.02741 3.08653 R14 2.71342 -0.00833 -0.00196 -0.01938 -0.02133 2.69210 R15 2.78685 -0.01191 0.00086 -0.02496 -0.02409 2.76275 R16 3.64352 -0.02893 -0.01423 -0.08940 -0.10362 3.53990 R17 2.11821 -0.00323 -0.00319 -0.01815 -0.02134 2.09687 R18 2.10427 -0.00153 -0.00693 -0.01781 -0.02475 2.07952 R19 2.10596 -0.00253 -0.00390 -0.01663 -0.02053 2.08543 R20 2.08673 -0.00238 -0.00519 -0.01293 -0.01812 2.06862 A1 2.08983 0.00044 0.00065 0.00260 0.00318 2.09301 A2 2.09857 -0.00024 -0.00114 -0.00236 -0.00347 2.09510 A3 2.09473 -0.00020 0.00049 -0.00019 0.00033 2.09506 A4 2.11083 0.00038 -0.00055 0.00056 -0.00010 2.11073 A5 2.08898 -0.00028 -0.00090 -0.00272 -0.00357 2.08541 A6 2.08326 -0.00010 0.00142 0.00224 0.00371 2.08697 A7 2.08116 -0.00098 0.00006 -0.00394 -0.00416 2.07700 A8 2.04142 -0.00086 -0.00033 -0.00227 -0.00268 2.03874 A9 2.15765 0.00187 0.00031 0.00927 0.00913 2.16677 A10 2.08280 0.00067 0.00083 0.00513 0.00586 2.08867 A11 2.17110 0.00027 -0.00132 -0.00587 -0.00742 2.16368 A12 2.02921 -0.00094 0.00060 0.00092 0.00160 2.03081 A13 2.11236 -0.00025 -0.00063 -0.00213 -0.00285 2.10952 A14 2.08736 0.00008 -0.00023 -0.00126 -0.00146 2.08590 A15 2.08338 0.00017 0.00085 0.00350 0.00438 2.08776 A16 2.08934 -0.00026 -0.00024 -0.00210 -0.00240 2.08694 A17 2.09555 0.00012 0.00075 0.00138 0.00215 2.09770 A18 2.09827 0.00015 -0.00051 0.00074 0.00025 2.09852 A19 2.28454 -0.00832 -0.01405 -0.02210 -0.03608 2.24846 A20 1.91343 0.00185 -0.05796 0.09476 0.03665 1.95008 A21 1.77517 0.00845 0.00645 0.02422 0.03031 1.80548 A22 1.78700 -0.00153 0.01116 -0.00943 0.00076 1.78776 A23 2.03939 -0.00098 0.00222 0.01154 0.01351 2.05290 A24 1.96909 -0.00247 -0.01146 -0.04551 -0.05682 1.91227 A25 1.97355 -0.00172 0.00895 -0.00709 0.00182 1.97538 A26 1.75416 0.00092 0.00567 0.02594 0.03196 1.78612 A27 1.84345 0.00219 -0.02059 -0.03668 -0.05714 1.78632 A28 1.86339 0.00287 0.01546 0.06031 0.07645 1.93984 A29 2.04880 -0.00213 -0.00407 -0.00119 -0.00546 2.04334 A30 1.89578 0.00197 0.00315 0.02418 0.02716 1.92293 A31 1.95683 0.00043 -0.00628 -0.02720 -0.03323 1.92360 A32 1.83551 -0.00003 0.00026 0.01464 0.01468 1.85019 A33 1.83685 0.00074 0.00952 0.01457 0.02398 1.86084 A34 1.88027 -0.00103 -0.00223 -0.02588 -0.02812 1.85215 D1 -0.00769 0.00014 0.00189 0.00808 0.00996 0.00228 D2 3.11766 0.00015 -0.00038 0.01344 0.01301 3.13067 D3 -3.13859 0.00012 0.00176 0.00240 0.00418 -3.13441 D4 -0.01324 0.00013 -0.00051 0.00776 0.00723 -0.00602 D5 0.00109 0.00027 0.00314 0.01028 0.01343 0.01452 D6 3.13498 0.00029 0.00140 0.01291 0.01429 -3.13391 D7 3.13201 0.00029 0.00326 0.01593 0.01919 -3.13198 D8 -0.01728 0.00031 0.00152 0.01856 0.02005 0.00277 D9 0.00772 -0.00061 -0.00792 -0.02682 -0.03466 -0.02694 D10 3.06973 -0.00005 -0.00726 0.01473 0.00723 3.07696 D11 -3.11768 -0.00062 -0.00565 -0.03212 -0.03764 3.12786 D12 -0.05567 -0.00006 -0.00499 0.00943 0.00424 -0.05142 D13 -0.00119 0.00066 0.00882 0.02693 0.03574 0.03454 D14 3.12661 0.00107 0.01485 0.04327 0.05811 -3.09846 D15 -3.05759 0.00020 0.00815 -0.01694 -0.00880 -3.06640 D16 0.07021 0.00061 0.01417 -0.00060 0.01357 0.08378 D17 2.92320 -0.00043 -0.02285 -0.02567 -0.04847 2.87473 D18 -1.28227 -0.00036 -0.02277 0.01160 -0.01112 -1.29339 D19 0.79357 -0.00010 -0.02731 -0.02133 -0.04881 0.74476 D20 -0.30179 0.00001 -0.02217 0.01719 -0.00490 -0.30670 D21 1.77592 0.00008 -0.02209 0.05446 0.03244 1.80837 D22 -2.43143 0.00033 -0.02663 0.02152 -0.00525 -2.43667 D23 -0.00535 -0.00026 -0.00394 -0.00897 -0.01294 -0.01829 D24 -3.13345 -0.00040 -0.00275 -0.01879 -0.02152 3.12821 D25 -3.13425 -0.00064 -0.00945 -0.02395 -0.03357 3.11536 D26 0.02083 -0.00078 -0.00826 -0.03377 -0.04215 -0.02133 D27 0.29812 0.00166 0.01276 -0.02698 -0.01400 0.28412 D28 2.31864 0.00029 0.01314 -0.01915 -0.00601 2.31264 D29 -1.84757 0.00093 0.03176 0.02089 0.05265 -1.79492 D30 -2.85688 0.00206 0.01862 -0.01106 0.00773 -2.84915 D31 -0.83635 0.00069 0.01900 -0.00323 0.01572 -0.82063 D32 1.28062 0.00133 0.03762 0.03681 0.07438 1.35500 D33 0.00544 -0.00021 -0.00212 -0.00987 -0.01202 -0.00659 D34 -3.12844 -0.00024 -0.00037 -0.01251 -0.01289 -3.14133 D35 3.13357 -0.00008 -0.00331 -0.00011 -0.00347 3.13010 D36 -0.00030 -0.00010 -0.00156 -0.00274 -0.00434 -0.00465 D37 -1.68758 -0.00004 0.02122 -0.06300 -0.04269 -1.73028 D38 0.19476 0.00260 0.01689 -0.03127 -0.01416 0.18060 D39 -0.43734 -0.00189 -0.02821 0.04982 0.02131 -0.41603 D40 -2.57382 0.00105 -0.01923 0.08160 0.06184 -2.51198 D41 1.77409 -0.00306 -0.03214 0.01792 -0.01362 1.76048 D42 0.17332 -0.00174 0.00681 -0.00578 0.00086 0.17418 D43 -1.93617 -0.00292 0.00509 -0.04740 -0.04238 -1.97854 D44 2.36369 -0.00206 0.00358 -0.03064 -0.02730 2.33639 D45 2.15215 0.00253 -0.04952 0.10083 0.05124 2.20340 D46 0.04267 0.00135 -0.05124 0.05922 0.00801 0.05068 D47 -1.94065 0.00221 -0.05275 0.07597 0.02308 -1.91758 Item Value Threshold Converged? Maximum Force 0.028931 0.000450 NO RMS Force 0.003812 0.000300 NO Maximum Displacement 0.125972 0.001800 NO RMS Displacement 0.033048 0.001200 NO Predicted change in Energy=-3.139207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.210799 -1.211695 -0.089774 2 6 0 -2.823071 -1.221344 -0.129147 3 6 0 -2.086156 -0.016670 -0.071175 4 6 0 -2.775163 1.195899 -0.005853 5 6 0 -4.185239 1.196232 0.043429 6 6 0 -4.899508 0.006359 0.006098 7 1 0 -4.764116 -2.149520 -0.128680 8 1 0 -2.295548 -2.171216 -0.193270 9 1 0 -4.720002 2.143718 0.107050 10 1 0 -5.987150 0.018578 0.044491 11 8 0 -0.751460 2.591436 -0.404442 12 16 0 0.376436 1.410099 -0.399313 13 8 0 1.253384 1.504023 0.766682 14 6 0 -2.114208 2.527042 0.005734 15 1 0 -2.613624 3.196263 -0.725002 16 1 0 -2.080935 2.985459 1.005588 17 6 0 -0.614829 -0.136997 -0.034759 18 1 0 -0.285655 -0.481873 0.960508 19 1 0 -0.279863 -0.898365 -0.746384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388320 0.000000 3 C 2.437733 1.413381 0.000000 4 C 2.804389 2.420859 1.396180 0.000000 5 C 2.411743 2.780280 2.427017 1.410936 0.000000 6 C 1.402557 2.416016 2.814507 2.434746 1.388298 7 H 1.089582 2.151550 3.424007 3.893950 3.399820 8 H 2.144663 1.088416 2.168138 3.406261 3.868677 9 H 3.399533 3.870114 3.411185 2.166451 1.089840 10 H 2.164953 3.402786 3.902868 3.421327 2.152616 11 O 5.150713 4.347947 2.948677 2.490336 3.733366 12 S 5.292669 4.151424 2.864909 3.183280 4.588097 13 O 6.161650 4.984738 3.763912 4.113507 5.495129 14 C 4.287536 3.817207 2.545028 1.486250 2.462041 15 H 4.731233 4.462528 3.320941 2.131836 2.657175 16 H 4.832415 4.419907 3.189392 2.169676 2.924923 17 C 3.753532 2.461920 1.476688 2.538600 3.812012 18 H 4.128255 2.858784 2.126637 3.153795 4.343250 19 H 3.997697 2.636893 2.120375 3.340786 4.501456 6 7 8 9 10 6 C 0.000000 7 H 2.164327 0.000000 8 H 3.400321 2.469508 0.000000 9 H 2.147258 4.299931 4.958510 0.000000 10 H 1.088388 2.495285 4.298797 2.475035 0.000000 11 O 4.904841 6.217243 5.011153 4.026339 5.850948 12 S 5.474525 6.258546 4.473004 5.173807 6.529052 13 O 6.378053 7.096502 5.198442 6.043646 7.426536 14 C 3.756559 5.376831 4.705965 2.635785 4.614496 15 H 3.991899 5.792893 5.403123 2.497396 4.697922 16 H 4.221181 5.903730 5.298548 2.912142 4.998460 17 C 4.287271 4.612553 2.643480 4.698321 5.375157 18 H 4.736761 4.901427 2.867883 5.223557 5.796256 19 H 4.767167 4.696325 2.447258 5.449538 5.834329 11 12 13 14 15 11 O 0.000000 12 S 1.633319 0.000000 13 O 2.563863 1.461986 0.000000 14 C 1.424596 2.759517 3.600872 0.000000 15 H 1.983994 3.498130 4.476891 1.109617 0.000000 16 H 1.977611 3.239473 3.656421 1.100437 1.822948 17 C 2.756751 1.873236 2.612561 3.057267 3.947434 18 H 3.394891 2.422197 2.519919 3.648118 4.667876 19 H 3.538084 2.424911 3.226714 3.957767 4.713054 16 17 18 19 16 H 0.000000 17 C 3.602988 0.000000 18 H 3.904799 1.103564 0.000000 19 H 4.625728 1.094666 1.756981 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.032290 -0.955228 0.026258 2 6 0 1.751341 -1.487357 0.084916 3 6 0 0.613602 -0.651134 0.022263 4 6 0 0.793100 0.730545 -0.067536 5 6 0 2.098178 1.262320 -0.136295 6 6 0 3.209191 0.430908 -0.094149 7 1 0 3.899101 -1.614009 0.069091 8 1 0 1.622145 -2.564876 0.168042 9 1 0 2.234983 2.340372 -0.218990 10 1 0 4.211325 0.852154 -0.147712 11 8 0 -1.604458 1.265335 0.341714 12 16 0 -2.202696 -0.254276 0.366753 13 8 0 -3.059623 -0.517764 -0.788086 14 6 0 -0.321691 1.713308 -0.086423 15 1 0 -0.106067 2.533605 0.629026 16 1 0 -0.533751 2.108534 -1.091305 17 6 0 -0.703570 -1.318556 0.007666 18 1 0 -0.886205 -1.778692 -0.978625 19 1 0 -0.720400 -2.138078 0.733196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3779632 0.6732486 0.5472722 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 339.6096839653 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002906 -0.000964 0.002583 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705585332566E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001496538 -0.001129939 -0.000056725 2 6 -0.000262809 -0.001100965 0.000162212 3 6 -0.001879926 -0.002039582 0.000987317 4 6 -0.003401952 -0.004827864 0.000289397 5 6 0.000045671 0.001180654 -0.000896665 6 6 -0.001336374 -0.000739787 -0.000259738 7 1 -0.000268373 0.000280745 -0.000017568 8 1 0.000527885 -0.000343607 -0.000008830 9 1 -0.000111406 0.000220411 0.000172091 10 1 -0.000059592 -0.000340427 0.000194095 11 8 -0.003909691 0.004806377 -0.012908153 12 16 -0.001672131 -0.016268047 0.006066455 13 8 -0.000266615 0.000366553 -0.000312920 14 6 0.007854784 0.005342423 0.003787360 15 1 0.000373091 0.004535822 -0.000401295 16 1 -0.006331454 0.001855385 0.006766607 17 6 0.007323788 0.013658549 -0.004273602 18 1 0.000723340 -0.001870033 0.004139361 19 1 0.004148302 -0.003586667 -0.003429398 ------------------------------------------------------------------- Cartesian Forces: Max 0.016268047 RMS 0.004392248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011490018 RMS 0.002608238 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 DE= -2.63D-03 DEPred=-3.14D-03 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 3.7873D+00 8.2694D-01 Trust test= 8.36D-01 RLast= 2.76D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.01794 0.01839 0.01946 0.02021 Eigenvalues --- 0.02038 0.02123 0.02154 0.02206 0.02290 Eigenvalues --- 0.03741 0.05019 0.05385 0.06785 0.07315 Eigenvalues --- 0.08017 0.10728 0.11362 0.12411 0.13133 Eigenvalues --- 0.15159 0.15999 0.16004 0.16021 0.16181 Eigenvalues --- 0.21999 0.22608 0.22915 0.23731 0.24514 Eigenvalues --- 0.25210 0.32723 0.33666 0.33685 0.33729 Eigenvalues --- 0.33854 0.36989 0.37278 0.37666 0.39496 Eigenvalues --- 0.40090 0.40871 0.40938 0.42558 0.46070 Eigenvalues --- 0.46791 0.48460 0.53226 0.61393 0.83415 Eigenvalues --- 1.11640 RFO step: Lambda=-3.57338583D-03 EMin= 4.61999732D-03 Quartic linear search produced a step of -0.10736. Iteration 1 RMS(Cart)= 0.05929146 RMS(Int)= 0.00441551 Iteration 2 RMS(Cart)= 0.00449487 RMS(Int)= 0.00090917 Iteration 3 RMS(Cart)= 0.00001864 RMS(Int)= 0.00090903 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00090903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62355 0.00190 0.00074 -0.00009 0.00087 2.62441 R2 2.65045 0.00067 -0.00007 0.00071 0.00099 2.65143 R3 2.05901 -0.00010 -0.00024 0.00033 0.00009 2.05910 R4 2.67090 0.00222 -0.00017 0.00107 0.00078 2.67168 R5 2.05681 0.00056 0.00024 0.00032 0.00056 2.05737 R6 2.63840 0.00459 0.00126 0.00367 0.00485 2.64325 R7 2.79054 0.00515 0.00129 0.00555 0.00768 2.79821 R8 2.66628 0.00130 -0.00041 0.00176 0.00114 2.66742 R9 2.80860 0.00993 0.00201 0.00802 0.00951 2.81811 R10 2.62350 0.00217 0.00080 -0.00016 0.00076 2.62427 R11 2.05950 0.00026 0.00011 0.00041 0.00052 2.06002 R12 2.05676 0.00006 -0.00004 0.00041 0.00038 2.05713 R13 3.08653 0.00860 -0.00294 0.02036 0.01693 3.10345 R14 2.69210 0.00371 0.00229 0.00339 0.00504 2.69713 R15 2.76275 -0.00039 0.00259 0.00099 0.00357 2.76633 R16 3.53990 -0.01149 0.01112 -0.05406 -0.04246 3.49745 R17 2.09687 0.00283 0.00229 -0.00050 0.00179 2.09866 R18 2.07952 0.00673 0.00266 0.00368 0.00634 2.08586 R19 2.08543 0.00453 0.00220 0.00369 0.00589 2.09132 R20 2.06862 0.00599 0.00194 0.00458 0.00653 2.07515 A1 2.09301 0.00000 -0.00034 0.00021 0.00003 2.09305 A2 2.09510 0.00038 0.00037 0.00071 0.00100 2.09610 A3 2.09506 -0.00038 -0.00004 -0.00091 -0.00103 2.09403 A4 2.11073 0.00026 0.00001 -0.00024 -0.00055 2.11018 A5 2.08541 0.00018 0.00038 0.00019 0.00073 2.08614 A6 2.08697 -0.00044 -0.00040 0.00006 -0.00018 2.08679 A7 2.07700 -0.00036 0.00045 0.00044 0.00091 2.07791 A8 2.03874 0.00054 0.00029 0.00283 0.00445 2.04319 A9 2.16677 -0.00017 -0.00098 -0.00325 -0.00552 2.16125 A10 2.08867 -0.00080 -0.00063 -0.00185 -0.00192 2.08675 A11 2.16368 0.00124 0.00080 0.00198 0.00023 2.16391 A12 2.03081 -0.00044 -0.00017 -0.00016 0.00167 2.03248 A13 2.10952 0.00049 0.00031 0.00060 0.00041 2.10993 A14 2.08590 -0.00025 0.00016 -0.00109 -0.00069 2.08522 A15 2.08776 -0.00023 -0.00047 0.00050 0.00028 2.08804 A16 2.08694 0.00041 0.00026 0.00047 0.00081 2.08775 A17 2.09770 -0.00055 -0.00023 -0.00106 -0.00133 2.09637 A18 2.09852 0.00013 -0.00003 0.00060 0.00053 2.09905 A19 2.24846 -0.00231 0.00387 -0.05181 -0.05145 2.19701 A20 1.95008 -0.00179 -0.00393 -0.11640 -0.11910 1.83098 A21 1.80548 0.00505 -0.00325 0.03525 0.02940 1.83488 A22 1.78776 0.00036 -0.00008 0.03482 0.03614 1.82390 A23 2.05290 -0.00445 -0.00145 -0.02074 -0.02619 2.02671 A24 1.91227 0.00309 0.00610 0.00641 0.01401 1.92628 A25 1.97538 -0.00276 -0.00020 -0.01270 -0.01270 1.96268 A26 1.78612 -0.00120 -0.00343 -0.01508 -0.01807 1.76805 A27 1.78632 0.00735 0.00613 0.03729 0.04550 1.83181 A28 1.93984 -0.00194 -0.00821 0.00638 -0.00203 1.93781 A29 2.04334 -0.00032 0.00059 -0.02354 -0.02361 2.01973 A30 1.92293 -0.00064 -0.00292 0.00230 -0.00088 1.92206 A31 1.92360 0.00209 0.00357 0.00332 0.00755 1.93115 A32 1.85019 0.00105 -0.00158 0.01414 0.01283 1.86302 A33 1.86084 -0.00184 -0.00257 0.00846 0.00601 1.86684 A34 1.85215 -0.00043 0.00302 -0.00271 0.00018 1.85233 D1 0.00228 0.00003 -0.00107 0.00076 -0.00042 0.00186 D2 3.13067 0.00022 -0.00140 0.00181 0.00018 3.13085 D3 -3.13441 -0.00006 -0.00045 0.00054 0.00011 -3.13430 D4 -0.00602 0.00013 -0.00078 0.00158 0.00071 -0.00531 D5 0.01452 -0.00010 -0.00144 0.00655 0.00519 0.01971 D6 -3.13391 0.00006 -0.00153 0.00751 0.00607 -3.12784 D7 -3.13198 -0.00001 -0.00206 0.00678 0.00467 -3.12731 D8 0.00277 0.00015 -0.00215 0.00774 0.00555 0.00832 D9 -0.02694 0.00023 0.00372 -0.01025 -0.00657 -0.03351 D10 3.07696 0.00054 -0.00078 -0.00984 -0.01114 3.06582 D11 3.12786 0.00004 0.00404 -0.01129 -0.00718 3.12069 D12 -0.05142 0.00035 -0.00046 -0.01088 -0.01174 -0.06316 D13 0.03454 -0.00041 -0.00384 0.01231 0.00870 0.04324 D14 -3.09846 -0.00028 -0.00624 0.01694 0.01071 -3.08775 D15 -3.06640 -0.00076 0.00095 0.01171 0.01335 -3.05305 D16 0.08378 -0.00063 -0.00146 0.01635 0.01536 0.09915 D17 2.87473 -0.00084 0.00520 -0.06693 -0.06147 2.81326 D18 -1.29339 -0.00019 0.00119 -0.06343 -0.06227 -1.35566 D19 0.74476 0.00015 0.00524 -0.06339 -0.05804 0.68671 D20 -0.30670 -0.00052 0.00053 -0.06640 -0.06610 -0.37280 D21 1.80837 0.00013 -0.00348 -0.06290 -0.06690 1.74146 D22 -2.43667 0.00047 0.00056 -0.06286 -0.06268 -2.49935 D23 -0.01829 0.00032 0.00139 -0.00518 -0.00404 -0.02232 D24 3.12821 0.00005 0.00231 -0.00863 -0.00644 3.12177 D25 3.11536 0.00020 0.00360 -0.00946 -0.00591 3.10945 D26 -0.02133 -0.00006 0.00453 -0.01290 -0.00831 -0.02964 D27 0.28412 0.00184 0.00150 0.11293 0.11539 0.39951 D28 2.31264 -0.00028 0.00065 0.08456 0.08548 2.39812 D29 -1.79492 -0.00247 -0.00565 0.08858 0.08420 -1.71072 D30 -2.84915 0.00197 -0.00083 0.11744 0.11737 -2.73178 D31 -0.82063 -0.00015 -0.00169 0.08906 0.08746 -0.73318 D32 1.35500 -0.00234 -0.00799 0.09309 0.08618 1.44118 D33 -0.00659 -0.00006 0.00129 -0.00434 -0.00295 -0.00954 D34 -3.14133 -0.00022 0.00138 -0.00530 -0.00383 3.13803 D35 3.13010 0.00021 0.00037 -0.00090 -0.00055 3.12955 D36 -0.00465 0.00005 0.00047 -0.00186 -0.00143 -0.00607 D37 -1.73028 0.00011 0.00458 0.10977 0.11536 -1.61492 D38 0.18060 0.00238 0.00152 0.12165 0.12264 0.30324 D39 -0.41603 -0.00229 -0.00229 -0.18378 -0.18357 -0.59961 D40 -2.51198 -0.00284 -0.00664 -0.16928 -0.17430 -2.68629 D41 1.76048 -0.00286 0.00146 -0.18383 -0.18123 1.57924 D42 0.17418 -0.00009 -0.00009 0.00367 0.00241 0.17659 D43 -1.97854 0.00013 0.00455 0.00533 0.00942 -1.96912 D44 2.33639 0.00095 0.00293 -0.00157 0.00072 2.33711 D45 2.20340 -0.00007 -0.00550 -0.09739 -0.10356 2.09984 D46 0.05068 0.00015 -0.00086 -0.09573 -0.09655 -0.04587 D47 -1.91758 0.00097 -0.00248 -0.10263 -0.10525 -2.02283 Item Value Threshold Converged? Maximum Force 0.011490 0.000450 NO RMS Force 0.002608 0.000300 NO Maximum Displacement 0.301376 0.001800 NO RMS Displacement 0.061110 0.001200 NO Predicted change in Energy=-2.244478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.215451 -1.209383 -0.112117 2 6 0 -2.827206 -1.230064 -0.144644 3 6 0 -2.081121 -0.031671 -0.067078 4 6 0 -2.761203 1.188614 0.002846 5 6 0 -4.171995 1.198037 0.047718 6 6 0 -4.894851 0.013392 -0.003174 7 1 0 -4.777234 -2.141475 -0.165959 8 1 0 -2.306388 -2.183211 -0.219158 9 1 0 -4.699966 2.148947 0.120976 10 1 0 -5.982587 0.032264 0.035505 11 8 0 -0.771376 2.564077 -0.530005 12 16 0 0.347874 1.364974 -0.449373 13 8 0 1.133949 1.663504 0.748919 14 6 0 -2.087084 2.518706 0.021291 15 1 0 -2.623992 3.233327 -0.637799 16 1 0 -1.982117 2.924000 1.042600 17 6 0 -0.606914 -0.158315 -0.009699 18 1 0 -0.289214 -0.450691 1.009284 19 1 0 -0.260629 -0.957603 -0.678350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388780 0.000000 3 C 2.438113 1.413792 0.000000 4 C 2.806856 2.424070 1.398748 0.000000 5 C 2.413111 2.782290 2.428397 1.411537 0.000000 6 C 1.403079 2.416889 2.814816 2.435905 1.388702 7 H 1.089631 2.152611 3.424920 3.896456 3.400634 8 H 2.145768 1.088711 2.168640 3.409596 3.870988 9 H 3.401098 3.872403 3.413035 2.166794 1.090115 10 H 2.164775 3.403286 3.903338 3.422795 2.153466 11 O 5.125942 4.332488 2.944086 2.476942 3.709992 12 S 5.250237 4.111961 2.827859 3.146739 4.550185 13 O 6.132776 4.986175 3.725070 3.994290 5.372279 14 C 4.294926 3.824735 2.551914 1.491282 2.468141 15 H 4.748342 4.495149 3.358667 2.147116 2.647386 16 H 4.837975 4.402269 3.158667 2.167863 2.960457 17 C 3.759890 2.469120 1.480750 2.540736 3.814813 18 H 4.153130 2.894888 2.131916 3.132247 4.326535 19 H 4.003078 2.635602 2.131947 3.364989 4.524682 6 7 8 9 10 6 C 0.000000 7 H 2.164205 0.000000 8 H 3.401742 2.471771 0.000000 9 H 2.148020 4.300701 4.961099 0.000000 10 H 1.088588 2.493714 4.299723 2.476443 0.000000 11 O 4.877149 6.190448 4.998963 4.003739 5.821219 12 S 5.432498 6.216289 4.437086 5.140097 6.487369 13 O 6.295628 7.089213 5.250744 5.887659 7.335870 14 C 3.763077 5.384167 4.713166 2.640797 4.621422 15 H 3.990931 5.809267 5.441969 2.461968 4.688316 16 H 4.248447 5.910358 5.270749 2.972676 5.037870 17 C 4.291378 4.620488 2.651847 4.700385 5.379241 18 H 4.738389 4.937841 2.929111 5.196340 5.796205 19 H 4.782751 4.697214 2.428601 5.476979 5.850661 11 12 13 14 15 11 O 0.000000 12 S 1.642276 0.000000 13 O 2.465146 1.463877 0.000000 14 C 1.427261 2.735259 3.411138 0.000000 15 H 1.972740 3.515429 4.302261 1.110565 0.000000 16 H 2.017058 3.175753 3.374161 1.103790 1.825220 17 C 2.776543 1.850769 2.631564 3.059135 3.995793 18 H 3.419170 2.414581 2.561836 3.609125 4.662195 19 H 3.561615 2.411861 3.294259 3.988755 4.811552 16 17 18 19 16 H 0.000000 17 C 3.535419 0.000000 18 H 3.775655 1.106681 0.000000 19 H 4.581707 1.098121 1.762352 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.037948 -0.911199 0.041158 2 6 0 1.768543 -1.473192 0.079675 3 6 0 0.612904 -0.662931 -0.002677 4 6 0 0.761147 0.725586 -0.083547 5 6 0 2.055691 1.285945 -0.134428 6 6 0 3.184538 0.479040 -0.078742 7 1 0 3.919743 -1.548702 0.098801 8 1 0 1.662334 -2.553526 0.162694 9 1 0 2.169359 2.367030 -0.216206 10 1 0 4.178099 0.921733 -0.122131 11 8 0 -1.607556 1.216850 0.448570 12 16 0 -2.168429 -0.325185 0.380600 13 8 0 -3.010183 -0.367334 -0.816318 14 6 0 -0.379724 1.685658 -0.107956 15 1 0 -0.164424 2.558470 0.544118 16 1 0 -0.636235 2.009642 -1.131475 17 6 0 -0.694260 -1.356767 -0.053001 18 1 0 -0.873528 -1.758026 -1.068677 19 1 0 -0.699295 -2.222620 0.622382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3812476 0.6825727 0.5566359 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3372919016 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.012134 -0.000227 -0.005026 Ang= -1.51 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) = -0.728241338971E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001472932 -0.000422215 -0.000045128 2 6 0.000465605 -0.000099831 0.000197549 3 6 -0.001735592 -0.001987969 0.001163843 4 6 -0.003758742 -0.003979442 -0.000761838 5 6 0.001099207 0.000929028 -0.000773635 6 6 -0.000893727 -0.001148459 -0.000182991 7 1 -0.000128177 0.000293012 -0.000003506 8 1 0.000369343 -0.000125262 0.000097478 9 1 -0.000045267 0.000080005 0.000015499 10 1 0.000032477 -0.000242160 0.000075505 11 8 -0.011775071 0.003163742 -0.013233459 12 16 0.003571930 -0.006252968 0.007094495 13 8 0.004460099 -0.004792655 0.001295127 14 6 0.007420478 0.003649095 0.002070900 15 1 -0.000628866 0.003587211 0.000916837 16 1 -0.002942633 0.001106114 0.004087038 17 6 0.003061661 0.010767359 -0.002993748 18 1 -0.000101593 -0.001638070 0.003068595 19 1 0.003001800 -0.002886535 -0.002088560 ------------------------------------------------------------------- Cartesian Forces: Max 0.013233459 RMS 0.003743062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011992646 RMS 0.002120663 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -2.27D-03 DEPred=-2.24D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 3.7873D+00 1.5410D+00 Trust test= 1.01D+00 RLast= 5.14D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.01822 0.01852 0.01953 0.02016 Eigenvalues --- 0.02040 0.02123 0.02154 0.02206 0.02290 Eigenvalues --- 0.03897 0.05118 0.06176 0.06972 0.07584 Eigenvalues --- 0.08047 0.10783 0.11593 0.12641 0.12963 Eigenvalues --- 0.15387 0.15999 0.16004 0.16020 0.16167 Eigenvalues --- 0.21264 0.22001 0.22690 0.22948 0.24229 Eigenvalues --- 0.24859 0.30838 0.33662 0.33685 0.33701 Eigenvalues --- 0.33809 0.37078 0.37293 0.37689 0.39054 Eigenvalues --- 0.39809 0.40633 0.40967 0.42404 0.44998 Eigenvalues --- 0.46434 0.48463 0.52768 0.59536 0.81970 Eigenvalues --- 1.11707 RFO step: Lambda=-3.07763171D-03 EMin= 5.13677778D-03 Quartic linear search produced a step of 0.21158. Iteration 1 RMS(Cart)= 0.03741653 RMS(Int)= 0.00244554 Iteration 2 RMS(Cart)= 0.00233132 RMS(Int)= 0.00087453 Iteration 3 RMS(Cart)= 0.00001037 RMS(Int)= 0.00087448 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62441 0.00141 0.00018 0.00058 0.00097 2.62539 R2 2.65143 -0.00017 0.00021 0.00041 0.00094 2.65238 R3 2.05910 -0.00018 0.00002 0.00025 0.00027 2.05938 R4 2.67168 0.00067 0.00016 0.00041 0.00046 2.67214 R5 2.05737 0.00028 0.00012 0.00024 0.00036 2.05772 R6 2.64325 0.00154 0.00103 -0.00008 0.00097 2.64422 R7 2.79821 0.00309 0.00162 0.00301 0.00556 2.80377 R8 2.66742 -0.00003 0.00024 -0.00089 -0.00086 2.66656 R9 2.81811 0.00629 0.00201 0.01063 0.01210 2.83021 R10 2.62427 0.00166 0.00016 0.00090 0.00117 2.62544 R11 2.06002 0.00009 0.00011 -0.00005 0.00006 2.06008 R12 2.05713 -0.00003 0.00008 0.00014 0.00022 2.05735 R13 3.10345 0.01199 0.00358 0.02082 0.02384 3.12730 R14 2.69713 0.00151 0.00107 -0.00837 -0.00812 2.68901 R15 2.76633 0.00248 0.00076 -0.00877 -0.00801 2.75832 R16 3.49745 -0.00604 -0.00898 -0.05461 -0.06303 3.43442 R17 2.09866 0.00207 0.00038 -0.00193 -0.00155 2.09712 R18 2.08586 0.00391 0.00134 0.00422 0.00556 2.09142 R19 2.09132 0.00323 0.00125 0.00284 0.00409 2.09541 R20 2.07515 0.00432 0.00138 0.00768 0.00907 2.08421 A1 2.09305 -0.00019 0.00001 0.00062 0.00079 2.09384 A2 2.09610 0.00036 0.00021 0.00083 0.00096 2.09706 A3 2.09403 -0.00017 -0.00022 -0.00144 -0.00174 2.09228 A4 2.11018 0.00025 -0.00012 -0.00019 -0.00059 2.10960 A5 2.08614 0.00015 0.00015 0.00112 0.00141 2.08755 A6 2.08679 -0.00040 -0.00004 -0.00091 -0.00080 2.08599 A7 2.07791 -0.00021 0.00019 -0.00155 -0.00144 2.07647 A8 2.04319 -0.00015 0.00094 0.00477 0.00686 2.05005 A9 2.16125 0.00038 -0.00117 -0.00276 -0.00506 2.15619 A10 2.08675 -0.00015 -0.00041 0.00244 0.00260 2.08935 A11 2.16391 -0.00019 0.00005 -0.00830 -0.01074 2.15317 A12 2.03248 0.00034 0.00035 0.00585 0.00813 2.04060 A13 2.10993 0.00026 0.00009 -0.00142 -0.00181 2.10812 A14 2.08522 -0.00013 -0.00014 -0.00018 -0.00009 2.08513 A15 2.08804 -0.00013 0.00006 0.00161 0.00190 2.08994 A16 2.08775 0.00004 0.00017 -0.00022 0.00002 2.08776 A17 2.09637 -0.00026 -0.00028 -0.00111 -0.00142 2.09495 A18 2.09905 0.00022 0.00011 0.00135 0.00142 2.10047 A19 2.19701 -0.00020 -0.01089 -0.03453 -0.04911 2.14790 A20 1.83098 0.00552 -0.02520 0.05509 0.03082 1.86179 A21 1.83488 -0.00090 0.00622 0.01252 0.01574 1.85063 A22 1.82390 -0.00223 0.00765 -0.00422 0.00352 1.82741 A23 2.02671 -0.00222 -0.00554 -0.01823 -0.02800 1.99871 A24 1.92628 0.00161 0.00296 -0.00140 0.00301 1.92929 A25 1.96268 -0.00115 -0.00269 -0.01992 -0.02218 1.94050 A26 1.76805 0.00003 -0.00382 0.00043 -0.00277 1.76528 A27 1.83181 0.00354 0.00963 0.03719 0.04859 1.88040 A28 1.93781 -0.00175 -0.00043 0.00584 0.00500 1.94281 A29 2.01973 0.00235 -0.00500 -0.00443 -0.00989 2.00984 A30 1.92206 -0.00082 -0.00019 0.00464 0.00412 1.92618 A31 1.93115 -0.00012 0.00160 -0.00080 0.00137 1.93252 A32 1.86302 0.00017 0.00272 0.01709 0.02004 1.88306 A33 1.86684 -0.00161 0.00127 -0.00279 -0.00149 1.86535 A34 1.85233 -0.00017 0.00004 -0.01446 -0.01447 1.83786 D1 0.00186 0.00007 -0.00009 0.00126 0.00111 0.00297 D2 3.13085 0.00014 0.00004 0.00333 0.00323 3.13408 D3 -3.13430 -0.00001 0.00002 -0.00028 -0.00025 -3.13455 D4 -0.00531 0.00006 0.00015 0.00178 0.00187 -0.00344 D5 0.01971 -0.00006 0.00110 0.00370 0.00485 0.02456 D6 -3.12784 -0.00002 0.00128 0.00729 0.00862 -3.11923 D7 -3.12731 0.00003 0.00099 0.00525 0.00621 -3.12110 D8 0.00832 0.00007 0.00117 0.00883 0.00998 0.01830 D9 -0.03351 0.00004 -0.00139 -0.00719 -0.00858 -0.04209 D10 3.06582 0.00051 -0.00236 0.00447 0.00178 3.06760 D11 3.12069 -0.00004 -0.00152 -0.00927 -0.01071 3.10997 D12 -0.06316 0.00044 -0.00248 0.00239 -0.00036 -0.06352 D13 0.04324 -0.00016 0.00184 0.00821 0.01017 0.05341 D14 -3.08775 0.00000 0.00227 0.00997 0.01221 -3.07553 D15 -3.05305 -0.00065 0.00282 -0.00449 -0.00117 -3.05422 D16 0.09915 -0.00049 0.00325 -0.00272 0.00088 0.10002 D17 2.81326 -0.00042 -0.01301 -0.03473 -0.04754 2.76573 D18 -1.35566 0.00086 -0.01318 -0.01167 -0.02493 -1.38059 D19 0.68671 0.00008 -0.01228 -0.02708 -0.03935 0.64736 D20 -0.37280 0.00006 -0.01399 -0.02242 -0.03655 -0.40935 D21 1.74146 0.00134 -0.01416 0.00064 -0.01395 1.72751 D22 -2.49935 0.00056 -0.01326 -0.01476 -0.02837 -2.52772 D23 -0.02232 0.00017 -0.00085 -0.00339 -0.00438 -0.02670 D24 3.12177 0.00008 -0.00136 -0.00743 -0.00885 3.11292 D25 3.10945 0.00001 -0.00125 -0.00511 -0.00641 3.10304 D26 -0.02964 -0.00008 -0.00176 -0.00915 -0.01088 -0.04052 D27 0.39951 0.00077 0.02442 0.07651 0.10146 0.50097 D28 2.39812 0.00055 0.01809 0.06456 0.08269 2.48081 D29 -1.71072 -0.00137 0.01782 0.05649 0.07533 -1.63539 D30 -2.73178 0.00093 0.02483 0.07825 0.10348 -2.62831 D31 -0.73318 0.00071 0.01850 0.06629 0.08471 -0.64846 D32 1.44118 -0.00121 0.01823 0.05822 0.07734 1.51852 D33 -0.00954 -0.00006 -0.00062 -0.00266 -0.00323 -0.01277 D34 3.13803 -0.00010 -0.00081 -0.00624 -0.00701 3.13102 D35 3.12955 0.00003 -0.00012 0.00138 0.00125 3.13079 D36 -0.00607 -0.00001 -0.00030 -0.00220 -0.00253 -0.00860 D37 -1.61492 0.00330 0.02441 0.07055 0.09469 -1.52023 D38 0.30324 0.00262 0.02595 0.09181 0.11746 0.42070 D39 -0.59961 -0.00189 -0.03884 -0.12214 -0.15872 -0.75833 D40 -2.68629 -0.00275 -0.03688 -0.11146 -0.14679 -2.83308 D41 1.57924 -0.00209 -0.03835 -0.13102 -0.16892 1.41033 D42 0.17659 -0.00104 0.00051 -0.01780 -0.01833 0.15826 D43 -1.96912 -0.00169 0.00199 -0.03398 -0.03243 -2.00156 D44 2.33711 -0.00084 0.00015 -0.02408 -0.02445 2.31266 D45 2.09984 0.00386 -0.02191 0.04597 0.02337 2.12321 D46 -0.04587 0.00321 -0.02043 0.02978 0.00927 -0.03660 D47 -2.02283 0.00406 -0.02227 0.03969 0.01726 -2.00557 Item Value Threshold Converged? Maximum Force 0.011993 0.000450 NO RMS Force 0.002121 0.000300 NO Maximum Displacement 0.193014 0.001800 NO RMS Displacement 0.038112 0.001200 NO Predicted change in Energy=-1.837100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.214392 -1.206701 -0.128298 2 6 0 -2.825375 -1.228280 -0.145804 3 6 0 -2.079870 -0.030532 -0.050312 4 6 0 -2.762276 1.189480 0.011475 5 6 0 -4.172956 1.200939 0.043080 6 6 0 -4.895262 0.015727 -0.018240 7 1 0 -4.777214 -2.137429 -0.196021 8 1 0 -2.303063 -2.180503 -0.224309 9 1 0 -4.699995 2.152242 0.118383 10 1 0 -5.983285 0.032196 0.016591 11 8 0 -0.814183 2.541263 -0.632144 12 16 0 0.315266 1.343117 -0.466428 13 8 0 1.117761 1.683118 0.704446 14 6 0 -2.072817 2.518883 0.031304 15 1 0 -2.642528 3.261895 -0.564430 16 1 0 -1.913717 2.871431 1.068247 17 6 0 -0.602537 -0.148012 0.020572 18 1 0 -0.286153 -0.422641 1.047224 19 1 0 -0.244909 -0.968763 -0.623554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389295 0.000000 3 C 2.438368 1.414035 0.000000 4 C 2.805327 2.423691 1.399259 0.000000 5 C 2.414087 2.784377 2.430278 1.411080 0.000000 6 C 1.403576 2.418318 2.815955 2.434791 1.389321 7 H 1.089775 2.153776 3.425772 3.895042 3.401028 8 H 2.147251 1.088900 2.168517 3.409290 3.873260 9 H 3.402817 3.874523 3.414384 2.166356 1.090147 10 H 2.164449 3.404052 3.904492 3.422606 2.154983 11 O 5.085520 4.300101 2.924829 2.456955 3.678825 12 S 5.209002 4.071671 2.792265 3.118215 4.519287 13 O 6.121795 4.974684 3.705550 3.972226 5.353652 14 C 4.300208 3.826086 2.550731 1.497684 2.479455 15 H 4.757028 4.513352 3.379494 2.154277 2.637957 16 H 4.832803 4.371803 3.114510 2.160041 2.990932 17 C 3.766760 2.477028 1.483691 2.540363 3.816814 18 H 4.174645 2.918906 2.139101 3.130957 4.330306 19 H 4.007329 2.637119 2.139151 3.376154 4.536691 6 7 8 9 10 6 C 0.000000 7 H 2.163705 0.000000 8 H 3.403731 2.474688 0.000000 9 H 2.149766 4.301871 4.963407 0.000000 10 H 1.088705 2.491402 4.300942 2.480280 0.000000 11 O 4.838431 6.147030 4.967713 3.976703 5.782377 12 S 5.395595 6.174194 4.396609 5.113662 6.451633 13 O 6.281633 7.082242 5.243300 5.865990 7.322810 14 C 3.772856 5.389497 4.711961 2.654067 4.634176 15 H 3.988827 5.817672 5.463572 2.435310 4.682862 16 H 4.269088 5.906493 5.229181 3.030317 5.072338 17 C 4.296023 4.629538 2.661349 4.699990 5.383767 18 H 4.750923 4.965459 2.962229 5.193724 5.807442 19 H 4.791807 4.700038 2.421510 5.489895 5.860091 11 12 13 14 15 11 O 0.000000 12 S 1.654893 0.000000 13 O 2.501059 1.459639 0.000000 14 C 1.422963 2.707971 3.366216 0.000000 15 H 1.966403 3.527018 4.271107 1.109746 0.000000 16 H 2.051662 3.107948 3.276324 1.106731 1.830099 17 C 2.775434 1.817415 2.603871 3.045352 4.016374 18 H 3.447291 2.402238 2.553956 3.588429 4.661087 19 H 3.555901 2.383962 3.263882 3.991712 4.863182 16 17 18 19 16 H 0.000000 17 C 3.454541 0.000000 18 H 3.674277 1.108843 0.000000 19 H 4.515994 1.102918 1.758252 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.026004 -0.910691 0.063237 2 6 0 1.755960 -1.473391 0.085518 3 6 0 0.601756 -0.664041 -0.025211 4 6 0 0.752983 0.724607 -0.107149 5 6 0 2.046962 1.286255 -0.143447 6 6 0 3.175008 0.478864 -0.066998 7 1 0 3.907743 -1.546150 0.142853 8 1 0 1.647330 -2.552756 0.179715 9 1 0 2.160293 2.366670 -0.234444 10 1 0 4.170068 0.918917 -0.105560 11 8 0 -1.570367 1.216451 0.522742 12 16 0 -2.140958 -0.330235 0.378317 13 8 0 -3.009221 -0.348455 -0.794856 14 6 0 -0.401327 1.678151 -0.144342 15 1 0 -0.169160 2.593503 0.438553 16 1 0 -0.682699 1.925026 -1.185848 17 6 0 -0.711828 -1.350836 -0.089614 18 1 0 -0.892764 -1.742479 -1.111088 19 1 0 -0.721877 -2.236443 0.567675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3799992 0.6894207 0.5622228 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7756631574 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000476 -0.001007 0.000488 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751208189866E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001423422 0.000049790 -0.000113377 2 6 0.001091296 0.000382275 0.000456093 3 6 -0.002198984 -0.003298118 0.000559023 4 6 -0.003498193 -0.001782198 -0.001124668 5 6 0.001614797 0.000512244 -0.000366322 6 6 -0.000412679 -0.001367965 0.000129767 7 1 0.000064630 0.000295801 0.000054697 8 1 0.000160927 -0.000038146 0.000268120 9 1 -0.000047637 -0.000044239 -0.000248100 10 1 0.000128642 -0.000080565 -0.000180334 11 8 -0.007663103 -0.000881022 -0.007810355 12 16 0.010193051 0.003402273 -0.003931710 13 8 0.004900188 -0.001700708 0.005616208 14 6 0.001691579 0.000866452 0.003049549 15 1 -0.001026647 0.003844169 0.001690829 16 1 -0.000436518 0.001687706 0.001234917 17 6 -0.004177773 0.002030286 -0.000966407 18 1 -0.000843106 -0.001317801 0.003006883 19 1 0.001882952 -0.002560235 -0.001324813 ------------------------------------------------------------------- Cartesian Forces: Max 0.010193051 RMS 0.002757980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008508257 RMS 0.001884877 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.30D-03 DEPred=-1.84D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 3.7873D+00 1.2322D+00 Trust test= 1.25D+00 RLast= 4.11D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.01831 0.01847 0.01963 0.02018 Eigenvalues --- 0.02049 0.02124 0.02155 0.02208 0.02293 Eigenvalues --- 0.03899 0.05299 0.05593 0.06766 0.07471 Eigenvalues --- 0.07999 0.10725 0.11563 0.12303 0.12961 Eigenvalues --- 0.15327 0.16000 0.16006 0.16020 0.16207 Eigenvalues --- 0.21990 0.22166 0.22614 0.24121 0.24570 Eigenvalues --- 0.26661 0.32647 0.33665 0.33685 0.33715 Eigenvalues --- 0.33813 0.37143 0.37495 0.37655 0.39190 Eigenvalues --- 0.40137 0.40632 0.40925 0.42369 0.44813 Eigenvalues --- 0.46540 0.48466 0.52367 0.59592 0.82087 Eigenvalues --- 1.05327 RFO step: Lambda=-2.24897096D-03 EMin= 3.85998829D-03 Quartic linear search produced a step of 0.58206. Iteration 1 RMS(Cart)= 0.04780290 RMS(Int)= 0.00521648 Iteration 2 RMS(Cart)= 0.00566999 RMS(Int)= 0.00155255 Iteration 3 RMS(Cart)= 0.00004635 RMS(Int)= 0.00155200 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00155200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62539 0.00089 0.00057 0.00297 0.00389 2.62928 R2 2.65238 -0.00061 0.00055 -0.00137 -0.00030 2.65207 R3 2.05938 -0.00029 0.00016 -0.00109 -0.00093 2.05845 R4 2.67214 -0.00044 0.00027 -0.00296 -0.00285 2.66929 R5 2.05772 0.00009 0.00021 0.00033 0.00054 2.05826 R6 2.64422 0.00112 0.00056 0.00459 0.00515 2.64937 R7 2.80377 0.00204 0.00324 0.00304 0.00782 2.81159 R8 2.66656 -0.00084 -0.00050 -0.00479 -0.00564 2.66092 R9 2.83021 0.00406 0.00704 0.00968 0.01567 2.84589 R10 2.62544 0.00125 0.00068 0.00386 0.00471 2.63014 R11 2.06008 -0.00003 0.00003 -0.00018 -0.00015 2.05993 R12 2.05735 -0.00014 0.00013 -0.00050 -0.00037 2.05698 R13 3.12730 0.00851 0.01388 0.01076 0.02383 3.15112 R14 2.68901 0.00379 -0.00473 0.00033 -0.00606 2.68295 R15 2.75832 0.00680 -0.00466 0.00964 0.00498 2.76330 R16 3.43442 0.00634 -0.03669 0.02868 -0.00675 3.42767 R17 2.09712 0.00219 -0.00090 0.00694 0.00604 2.10316 R18 2.09142 0.00163 0.00323 0.00672 0.00996 2.10137 R19 2.09541 0.00287 0.00238 0.00851 0.01089 2.10630 R20 2.08421 0.00329 0.00528 0.00885 0.01412 2.09833 A1 2.09384 -0.00022 0.00046 0.00027 0.00101 2.09484 A2 2.09706 0.00021 0.00056 0.00062 0.00104 2.09810 A3 2.09228 0.00001 -0.00101 -0.00090 -0.00205 2.09023 A4 2.10960 0.00001 -0.00034 -0.00191 -0.00267 2.10693 A5 2.08755 0.00013 0.00082 0.00239 0.00342 2.09098 A6 2.08599 -0.00014 -0.00047 -0.00049 -0.00075 2.08524 A7 2.07647 0.00031 -0.00084 0.00178 0.00072 2.07719 A8 2.05005 -0.00026 0.00399 0.00659 0.01234 2.06239 A9 2.15619 -0.00004 -0.00294 -0.00878 -0.01333 2.14286 A10 2.08935 -0.00042 0.00151 0.00087 0.00338 2.09273 A11 2.15317 -0.00038 -0.00625 -0.01137 -0.02189 2.13128 A12 2.04060 0.00080 0.00473 0.01054 0.01853 2.05913 A13 2.10812 0.00022 -0.00106 -0.00188 -0.00374 2.10438 A14 2.08513 -0.00004 -0.00005 0.00201 0.00236 2.08749 A15 2.08994 -0.00018 0.00111 -0.00013 0.00138 2.09132 A16 2.08776 0.00012 0.00001 0.00157 0.00167 2.08943 A17 2.09495 -0.00015 -0.00083 -0.00139 -0.00226 2.09268 A18 2.10047 0.00003 0.00083 -0.00019 0.00060 2.10107 A19 2.14790 0.00278 -0.02859 -0.01202 -0.04898 2.09892 A20 1.86179 0.00397 0.01794 0.01248 0.03181 1.89361 A21 1.85063 -0.00562 0.00916 -0.02630 -0.02231 1.82832 A22 1.82741 -0.00115 0.00205 -0.00774 -0.00576 1.82165 A23 1.99871 -0.00098 -0.01630 -0.01907 -0.04281 1.95590 A24 1.92929 0.00115 0.00175 0.01926 0.02337 1.95266 A25 1.94050 0.00119 -0.01291 0.00078 -0.01064 1.92986 A26 1.76528 0.00056 -0.00161 0.00261 0.00357 1.76886 A27 1.88040 0.00018 0.02828 0.02387 0.05432 1.93471 A28 1.94281 -0.00233 0.00291 -0.02867 -0.02641 1.91640 A29 2.00984 0.00372 -0.00576 0.00886 0.00216 2.01199 A30 1.92618 -0.00214 0.00240 -0.01301 -0.01069 1.91549 A31 1.93252 -0.00073 0.00080 0.00991 0.01132 1.94384 A32 1.88306 0.00023 0.01166 -0.00178 0.01011 1.89317 A33 1.86535 -0.00152 -0.00087 -0.00717 -0.00770 1.85765 A34 1.83786 0.00020 -0.00842 0.00272 -0.00574 1.83212 D1 0.00297 -0.00004 0.00065 -0.00353 -0.00286 0.00011 D2 3.13408 0.00004 0.00188 -0.00418 -0.00226 3.13182 D3 -3.13455 -0.00009 -0.00014 -0.00249 -0.00264 -3.13719 D4 -0.00344 -0.00002 0.00109 -0.00314 -0.00205 -0.00548 D5 0.02456 -0.00015 0.00282 -0.00488 -0.00208 0.02248 D6 -3.11923 -0.00013 0.00502 -0.00566 -0.00068 -3.11990 D7 -3.12110 -0.00009 0.00361 -0.00591 -0.00229 -3.12338 D8 0.01830 -0.00008 0.00581 -0.00669 -0.00089 0.01742 D9 -0.04209 0.00031 -0.00499 0.01364 0.00870 -0.03339 D10 3.06760 0.00035 0.00103 -0.00047 0.00057 3.06816 D11 3.10997 0.00023 -0.00624 0.01427 0.00808 3.11805 D12 -0.06352 0.00028 -0.00021 0.00016 -0.00005 -0.06358 D13 0.05341 -0.00040 0.00592 -0.01518 -0.00935 0.04406 D14 -3.07553 -0.00048 0.00711 -0.01860 -0.01139 -3.08693 D15 -3.05422 -0.00045 -0.00068 -0.00047 -0.00134 -3.05555 D16 0.10002 -0.00053 0.00051 -0.00389 -0.00338 0.09665 D17 2.76573 -0.00037 -0.02767 -0.00695 -0.03432 2.73141 D18 -1.38059 0.00098 -0.01451 -0.01308 -0.02779 -1.40838 D19 0.64736 -0.00050 -0.02290 -0.01166 -0.03458 0.61278 D20 -0.40935 -0.00031 -0.02128 -0.02153 -0.04247 -0.45183 D21 1.72751 0.00104 -0.00812 -0.02767 -0.03594 1.69157 D22 -2.52772 -0.00045 -0.01651 -0.02624 -0.04274 -2.57045 D23 -0.02670 0.00023 -0.00255 0.00710 0.00464 -0.02207 D24 3.11292 0.00023 -0.00515 0.01033 0.00525 3.11817 D25 3.10304 0.00030 -0.00373 0.01015 0.00631 3.10935 D26 -0.04052 0.00030 -0.00633 0.01338 0.00692 -0.03360 D27 0.50097 0.00009 0.05905 0.06950 0.12774 0.62871 D28 2.48081 0.00096 0.04813 0.07392 0.12104 2.60185 D29 -1.63539 -0.00036 0.04384 0.05142 0.09605 -1.53933 D30 -2.62831 0.00002 0.06023 0.06623 0.12583 -2.50247 D31 -0.64846 0.00089 0.04931 0.07064 0.11913 -0.52933 D32 1.51852 -0.00043 0.04502 0.04815 0.09415 1.61267 D33 -0.01277 0.00006 -0.00188 0.00314 0.00122 -0.01155 D34 3.13102 0.00005 -0.00408 0.00392 -0.00018 3.13083 D35 3.13079 0.00005 0.00073 -0.00009 0.00060 3.13140 D36 -0.00860 0.00004 -0.00147 0.00069 -0.00080 -0.00940 D37 -1.52023 0.00361 0.05512 0.10294 0.15747 -1.36276 D38 0.42070 0.00156 0.06837 0.08813 0.15430 0.57500 D39 -0.75833 -0.00190 -0.09239 -0.12055 -0.21016 -0.96849 D40 -2.83308 -0.00317 -0.08544 -0.13618 -0.21999 -3.05307 D41 1.41033 -0.00089 -0.09832 -0.11447 -0.21349 1.19684 D42 0.15826 -0.00015 -0.01067 -0.01543 -0.02667 0.13159 D43 -2.00156 -0.00014 -0.01888 -0.00323 -0.02209 -2.02365 D44 2.31266 0.00025 -0.01423 -0.00210 -0.01645 2.29621 D45 2.12321 0.00152 0.01361 -0.01537 -0.00260 2.12062 D46 -0.03660 0.00154 0.00540 -0.00317 0.00198 -0.03462 D47 -2.00557 0.00192 0.01004 -0.00204 0.00762 -1.99795 Item Value Threshold Converged? Maximum Force 0.008508 0.000450 NO RMS Force 0.001885 0.000300 NO Maximum Displacement 0.233524 0.001800 NO RMS Displacement 0.050836 0.001200 NO Predicted change in Energy=-1.700969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.219541 -1.208512 -0.139578 2 6 0 -2.828411 -1.233203 -0.144057 3 6 0 -2.085191 -0.035928 -0.047178 4 6 0 -2.769482 1.186227 0.013188 5 6 0 -4.177379 1.202395 0.030530 6 6 0 -4.899871 0.014783 -0.038193 7 1 0 -4.784473 -2.137138 -0.210580 8 1 0 -2.304083 -2.185335 -0.213691 9 1 0 -4.704173 2.154211 0.099691 10 1 0 -5.988010 0.030192 -0.014477 11 8 0 -0.874222 2.494802 -0.752125 12 16 0 0.303579 1.342012 -0.498314 13 8 0 1.089105 1.731250 0.672023 14 6 0 -2.047247 2.507272 0.047607 15 1 0 -2.636734 3.315080 -0.440854 16 1 0 -1.809196 2.795291 1.094946 17 6 0 -0.603107 -0.134328 0.038690 18 1 0 -0.301463 -0.372914 1.084843 19 1 0 -0.217608 -0.978731 -0.570689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391356 0.000000 3 C 2.436994 1.412526 0.000000 4 C 2.803709 2.425251 1.401985 0.000000 5 C 2.417269 2.789683 2.432433 1.408096 0.000000 6 C 1.403417 2.420665 2.815150 2.431764 1.391812 7 H 1.089282 2.155853 3.424603 3.892945 3.402819 8 H 2.151430 1.089185 2.166931 3.411085 3.878865 9 H 3.405881 3.879751 3.417213 2.165064 1.090068 10 H 2.162758 3.405293 3.903516 3.419957 2.157422 11 O 5.028012 4.252838 2.892749 2.426949 3.632314 12 S 5.205043 4.070208 2.794363 3.119232 4.514216 13 O 6.122305 4.980050 3.703556 3.952190 5.331702 14 C 4.308243 3.825978 2.545249 1.505978 2.498091 15 H 4.801972 4.561985 3.418836 2.180778 2.656921 16 H 4.833658 4.336207 3.065359 2.163662 3.046077 17 C 3.776804 2.488555 1.487828 2.537262 3.816060 18 H 4.189124 2.938666 2.139326 3.109739 4.314614 19 H 4.031640 2.657643 2.156573 3.397060 4.560544 6 7 8 9 10 6 C 0.000000 7 H 2.161897 0.000000 8 H 3.407261 2.480860 0.000000 9 H 2.152780 4.303300 4.968933 0.000000 10 H 1.088507 2.486821 4.303436 2.484497 0.000000 11 O 4.781845 6.085902 4.923220 3.938288 5.724444 12 S 5.389725 6.170538 4.395803 5.108312 6.445080 13 O 6.270446 7.088182 5.257171 5.836825 7.310980 14 C 3.789107 5.397186 4.706889 2.680787 4.655040 15 H 4.021926 5.864511 5.515145 2.431895 4.712042 16 H 4.309002 5.906397 5.173401 3.127683 5.132161 17 C 4.300038 4.642974 2.676499 4.696794 5.387678 18 H 4.749407 4.988786 2.996923 5.171144 5.805843 19 H 4.816036 4.725235 2.436539 5.513075 5.884287 11 12 13 14 15 11 O 0.000000 12 S 1.667501 0.000000 13 O 2.542806 1.462275 0.000000 14 C 1.419758 2.679971 3.290715 0.000000 15 H 1.968805 3.541432 4.198677 1.112943 0.000000 16 H 2.091923 3.018993 3.116279 1.111999 1.820353 17 C 2.758843 1.813844 2.597127 3.010593 4.032867 18 H 3.453447 2.411106 2.555700 3.524073 4.624126 19 H 3.539702 2.379646 3.255123 3.985233 4.930095 16 17 18 19 16 H 0.000000 17 C 3.339610 0.000000 18 H 3.508686 1.114606 0.000000 19 H 4.421621 1.110391 1.764888 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.025306 -0.902822 0.077036 2 6 0 1.756439 -1.473614 0.083591 3 6 0 0.602391 -0.668399 -0.039011 4 6 0 0.750257 0.722973 -0.127232 5 6 0 2.037992 1.292273 -0.146476 6 6 0 3.169400 0.487181 -0.052215 7 1 0 3.909847 -1.531987 0.168002 8 1 0 1.649132 -2.553646 0.174911 9 1 0 2.147686 2.372996 -0.237319 10 1 0 4.163601 0.929645 -0.077464 11 8 0 -1.513127 1.194431 0.610944 12 16 0 -2.139468 -0.334223 0.384069 13 8 0 -3.005738 -0.310496 -0.793752 14 6 0 -0.433751 1.651485 -0.190158 15 1 0 -0.214012 2.636205 0.279611 16 1 0 -0.757917 1.800510 -1.243367 17 6 0 -0.720332 -1.344641 -0.121044 18 1 0 -0.895477 -1.704519 -1.161313 19 1 0 -0.746661 -2.259738 0.507344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3845551 0.6909385 0.5661593 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9651245642 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001890 -0.000939 -0.000126 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772890204199E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000830965 0.001057159 -0.000007402 2 6 0.001478119 0.000981720 0.000175966 3 6 -0.000117055 -0.002464054 0.000632703 4 6 -0.001750107 0.001843665 -0.000854650 5 6 0.001369215 -0.000263742 -0.000467363 6 6 0.000474124 -0.001326397 0.000151802 7 1 0.000213089 0.000024246 0.000056024 8 1 -0.000282698 0.000119712 0.000163854 9 1 0.000018686 -0.000207810 -0.000261674 10 1 0.000116528 0.000166583 -0.000210812 11 8 -0.001242678 -0.001868748 -0.002309102 12 16 0.009434930 0.004778420 -0.005797549 13 8 0.002240281 -0.000015124 0.003918054 14 6 -0.005842283 -0.000607270 0.003854800 15 1 -0.000582386 0.000659444 0.002077033 16 1 0.002097803 0.000648305 -0.002555139 17 6 -0.005063242 -0.003224469 0.000357641 18 1 -0.001080536 -0.000248330 0.000303778 19 1 -0.000650824 -0.000053311 0.000772036 ------------------------------------------------------------------- Cartesian Forces: Max 0.009434930 RMS 0.002308295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007689929 RMS 0.001486054 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -2.17D-03 DEPred=-1.70D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 3.7873D+00 1.6135D+00 Trust test= 1.27D+00 RLast= 5.38D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.01801 0.01864 0.01971 0.02019 Eigenvalues --- 0.02061 0.02124 0.02155 0.02209 0.02293 Eigenvalues --- 0.03859 0.05286 0.05553 0.06867 0.07454 Eigenvalues --- 0.07977 0.10684 0.11419 0.12353 0.12973 Eigenvalues --- 0.15060 0.15999 0.16006 0.16021 0.16215 Eigenvalues --- 0.20461 0.22000 0.22593 0.23682 0.24034 Eigenvalues --- 0.24930 0.31779 0.33663 0.33685 0.33711 Eigenvalues --- 0.33808 0.36975 0.37315 0.37682 0.39290 Eigenvalues --- 0.39938 0.40410 0.40848 0.42373 0.45285 Eigenvalues --- 0.46743 0.48470 0.52420 0.60852 0.82153 Eigenvalues --- 1.02469 RFO step: Lambda=-9.05376314D-04 EMin= 4.01567469D-03 Quartic linear search produced a step of 0.48051. Iteration 1 RMS(Cart)= 0.03446868 RMS(Int)= 0.00167571 Iteration 2 RMS(Cart)= 0.00161586 RMS(Int)= 0.00100804 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00100803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62928 -0.00006 0.00187 0.00127 0.00334 2.63262 R2 2.65207 -0.00132 -0.00015 -0.00273 -0.00257 2.64951 R3 2.05845 -0.00013 -0.00045 -0.00029 -0.00074 2.05771 R4 2.66929 -0.00157 -0.00137 -0.00330 -0.00477 2.66452 R5 2.05826 -0.00025 0.00026 -0.00068 -0.00042 2.05784 R6 2.64937 0.00024 0.00248 0.00238 0.00468 2.65405 R7 2.81159 -0.00093 0.00376 -0.00301 0.00151 2.81310 R8 2.66092 -0.00132 -0.00271 -0.00350 -0.00641 2.65451 R9 2.84589 -0.00102 0.00753 -0.00319 0.00365 2.84954 R10 2.63014 0.00007 0.00226 0.00147 0.00383 2.63397 R11 2.05993 -0.00021 -0.00007 -0.00059 -0.00067 2.05926 R12 2.05698 -0.00012 -0.00018 -0.00028 -0.00046 2.05652 R13 3.15112 0.00416 0.01145 0.00541 0.01660 3.16772 R14 2.68295 0.00464 -0.00291 0.00896 0.00499 2.68795 R15 2.76330 0.00434 0.00239 0.00507 0.00746 2.77076 R16 3.42767 0.00769 -0.00324 0.02579 0.02345 3.45112 R17 2.10316 -0.00012 0.00290 -0.00083 0.00207 2.10523 R18 2.10137 -0.00179 0.00478 -0.00382 0.00097 2.10234 R19 2.10630 0.00005 0.00523 -0.00043 0.00480 2.11110 R20 2.09833 -0.00061 0.00679 -0.00317 0.00361 2.10195 A1 2.09484 -0.00006 0.00048 0.00037 0.00100 2.09585 A2 2.09810 -0.00014 0.00050 -0.00132 -0.00089 2.09721 A3 2.09023 0.00020 -0.00099 0.00095 -0.00011 2.09012 A4 2.10693 0.00002 -0.00128 -0.00069 -0.00224 2.10469 A5 2.09098 -0.00020 0.00164 -0.00105 0.00073 2.09171 A6 2.08524 0.00018 -0.00036 0.00175 0.00152 2.08675 A7 2.07719 0.00025 0.00035 0.00070 0.00092 2.07812 A8 2.06239 -0.00089 0.00593 -0.00101 0.00601 2.06840 A9 2.14286 0.00064 -0.00640 0.00036 -0.00702 2.13585 A10 2.09273 -0.00035 0.00163 0.00003 0.00225 2.09498 A11 2.13128 -0.00053 -0.01052 -0.00656 -0.01966 2.11162 A12 2.05913 0.00088 0.00890 0.00647 0.01735 2.07648 A13 2.10438 0.00015 -0.00179 -0.00038 -0.00267 2.10171 A14 2.08749 0.00002 0.00113 0.00101 0.00239 2.08987 A15 2.09132 -0.00017 0.00066 -0.00062 0.00028 2.09160 A16 2.08943 0.00001 0.00080 0.00037 0.00120 2.09063 A17 2.09268 0.00015 -0.00109 0.00090 -0.00020 2.09248 A18 2.10107 -0.00016 0.00029 -0.00128 -0.00101 2.10007 A19 2.09892 0.00279 -0.02354 0.00922 -0.02028 2.07863 A20 1.89361 0.00202 0.01529 0.00533 0.02098 1.91459 A21 1.82832 -0.00566 -0.01072 -0.02347 -0.03693 1.79139 A22 1.82165 -0.00030 -0.00277 -0.00488 -0.00779 1.81386 A23 1.95590 -0.00005 -0.02057 -0.00429 -0.02927 1.92663 A24 1.95266 -0.00038 0.01123 0.00198 0.01453 1.96719 A25 1.92986 0.00259 -0.00511 0.01441 0.01042 1.94027 A26 1.76886 0.00138 0.00172 0.01348 0.01746 1.78632 A27 1.93471 -0.00274 0.02610 -0.01752 0.00944 1.94416 A28 1.91640 -0.00106 -0.01269 -0.00920 -0.02229 1.89411 A29 2.01199 0.00293 0.00104 0.01090 0.01120 2.02320 A30 1.91549 -0.00175 -0.00514 -0.00735 -0.01228 1.90321 A31 1.94384 -0.00121 0.00544 -0.00304 0.00258 1.94643 A32 1.89317 0.00012 0.00486 -0.00436 0.00060 1.89377 A33 1.85765 -0.00055 -0.00370 0.00125 -0.00211 1.85554 A34 1.83212 0.00030 -0.00276 0.00204 -0.00078 1.83134 D1 0.00011 -0.00004 -0.00137 0.00078 -0.00051 -0.00040 D2 3.13182 0.00004 -0.00109 0.00152 0.00056 3.13238 D3 -3.13719 -0.00009 -0.00127 -0.00066 -0.00194 -3.13913 D4 -0.00548 0.00000 -0.00098 0.00008 -0.00086 -0.00634 D5 0.02248 -0.00013 -0.00100 -0.00451 -0.00556 0.01692 D6 -3.11990 -0.00015 -0.00033 -0.00708 -0.00749 -3.12739 D7 -3.12338 -0.00009 -0.00110 -0.00308 -0.00414 -3.12753 D8 0.01742 -0.00010 -0.00043 -0.00565 -0.00607 0.01135 D9 -0.03339 0.00027 0.00418 0.00699 0.01119 -0.02220 D10 3.06816 0.00020 0.00027 0.00825 0.00878 3.07694 D11 3.11805 0.00019 0.00388 0.00627 0.01012 3.12818 D12 -0.06358 0.00012 -0.00003 0.00753 0.00771 -0.05587 D13 0.04406 -0.00034 -0.00449 -0.01098 -0.01568 0.02838 D14 -3.08693 -0.00046 -0.00547 -0.00498 -0.01040 -3.09732 D15 -3.05555 -0.00023 -0.00064 -0.01227 -0.01349 -3.06904 D16 0.09665 -0.00035 -0.00162 -0.00627 -0.00821 0.08844 D17 2.73141 -0.00041 -0.01649 -0.00363 -0.01993 2.71148 D18 -1.40838 0.00050 -0.01335 -0.00727 -0.02077 -1.42915 D19 0.61278 -0.00091 -0.01661 -0.01103 -0.02765 0.58514 D20 -0.45183 -0.00050 -0.02041 -0.00231 -0.02222 -0.47405 D21 1.69157 0.00041 -0.01727 -0.00595 -0.02306 1.66851 D22 -2.57045 -0.00099 -0.02053 -0.00971 -0.02994 -2.60039 D23 -0.02207 0.00018 0.00223 0.00742 0.00985 -0.01222 D24 3.11817 0.00021 0.00252 0.00978 0.01246 3.13063 D25 3.10935 0.00028 0.00303 0.00159 0.00446 3.11381 D26 -0.03360 0.00032 0.00333 0.00396 0.00707 -0.02653 D27 0.62871 -0.00057 0.06138 0.01117 0.07121 0.69991 D28 2.60185 0.00088 0.05816 0.02647 0.08353 2.68537 D29 -1.53933 0.00111 0.04616 0.02638 0.07260 -1.46673 D30 -2.50247 -0.00068 0.06046 0.01709 0.07652 -2.42596 D31 -0.52933 0.00077 0.05724 0.03239 0.08883 -0.44050 D32 1.61267 0.00100 0.04524 0.03230 0.07791 1.69058 D33 -0.01155 0.00007 0.00059 0.00044 0.00093 -0.01063 D34 3.13083 0.00009 -0.00009 0.00302 0.00286 3.13370 D35 3.13140 0.00004 0.00029 -0.00193 -0.00169 3.12971 D36 -0.00940 0.00005 -0.00038 0.00065 0.00025 -0.00915 D37 -1.36276 0.00223 0.07567 0.02774 0.10314 -1.25962 D38 0.57500 0.00011 0.07414 0.01361 0.08551 0.66051 D39 -0.96849 -0.00121 -0.10098 -0.02459 -0.12464 -1.09313 D40 -3.05307 -0.00155 -0.10571 -0.03275 -0.13795 3.09217 D41 1.19684 0.00008 -0.10258 -0.02202 -0.12557 1.07127 D42 0.13159 0.00019 -0.01281 -0.00110 -0.01384 0.11775 D43 -2.02365 0.00031 -0.01061 0.00423 -0.00612 -2.02977 D44 2.29621 0.00017 -0.00791 0.00328 -0.00448 2.29173 D45 2.12062 0.00005 -0.00125 -0.00649 -0.00797 2.11265 D46 -0.03462 0.00017 0.00095 -0.00115 -0.00025 -0.03487 D47 -1.99795 0.00004 0.00366 -0.00211 0.00139 -1.99656 Item Value Threshold Converged? Maximum Force 0.007690 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.179087 0.001800 NO RMS Displacement 0.034877 0.001200 NO Predicted change in Energy=-8.688952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.222779 -1.210318 -0.143517 2 6 0 -2.829881 -1.234724 -0.137512 3 6 0 -2.091654 -0.037156 -0.042859 4 6 0 -2.779841 1.185615 0.018333 5 6 0 -4.184442 1.202565 0.019473 6 6 0 -4.904661 0.011521 -0.054544 7 1 0 -4.785943 -2.139556 -0.214580 8 1 0 -2.304265 -2.186507 -0.198125 9 1 0 -4.713545 2.153443 0.077442 10 1 0 -5.992795 0.025966 -0.046149 11 8 0 -0.914276 2.457735 -0.814021 12 16 0 0.310474 1.350080 -0.525890 13 8 0 1.082332 1.761704 0.650806 14 6 0 -2.033504 2.495112 0.062993 15 1 0 -2.628502 3.343474 -0.346086 16 1 0 -1.726520 2.747343 1.102138 17 6 0 -0.607980 -0.122010 0.043843 18 1 0 -0.316152 -0.334814 1.100995 19 1 0 -0.213572 -0.982047 -0.540958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393125 0.000000 3 C 2.434776 1.410002 0.000000 4 C 2.801564 2.425867 1.404463 0.000000 5 C 2.418686 2.792823 2.433220 1.404704 0.000000 6 C 1.402059 2.421718 2.813452 2.428717 1.393836 7 H 1.088893 2.156581 3.421808 3.890432 3.403875 8 H 2.153282 1.088962 2.165414 3.412365 3.881781 9 H 3.406547 3.882534 3.418700 2.163191 1.089715 10 H 2.161211 3.406128 3.901653 3.416433 2.158433 11 O 4.985015 4.214434 2.864505 2.406540 3.600576 12 S 5.220367 4.085814 2.815663 3.142176 4.530281 13 O 6.132541 4.990534 3.713658 3.955791 5.333866 14 C 4.308803 3.819174 2.535147 1.507911 2.509802 15 H 4.829056 4.587369 3.436396 2.193641 2.671718 16 H 4.842112 4.314046 3.032784 2.173273 3.098368 17 C 3.779721 2.491559 1.488626 2.535255 3.813945 18 H 4.192499 2.943224 2.132934 3.090894 4.300801 19 H 4.035320 2.659265 2.160582 3.405481 4.566665 6 7 8 9 10 6 C 0.000000 7 H 2.160287 0.000000 8 H 3.407932 2.482177 0.000000 9 H 2.154478 4.303529 4.971492 0.000000 10 H 1.088263 2.484824 4.303881 2.485541 0.000000 11 O 4.741723 6.040217 4.886755 3.914300 5.682823 12 S 5.404769 6.184492 4.410412 5.123492 6.458686 13 O 6.277319 7.099674 5.270492 5.837328 7.318193 14 C 3.798102 5.397511 4.696706 2.701771 4.667396 15 H 4.045715 5.893681 5.541454 2.437818 4.734373 16 H 4.350082 5.914017 5.134915 3.213259 5.188984 17 C 4.299881 4.646790 2.682924 4.694090 5.387600 18 H 4.744431 4.996685 3.011490 5.155206 5.802618 19 H 4.819760 4.727889 2.437058 5.519373 5.887304 11 12 13 14 15 11 O 0.000000 12 S 1.676285 0.000000 13 O 2.572279 1.466224 0.000000 14 C 1.422400 2.674343 3.254511 0.000000 15 H 1.985464 3.555774 4.155247 1.114041 0.000000 16 H 2.101257 2.958406 3.010787 1.112512 1.807290 17 C 2.735841 1.826253 2.602678 2.980237 4.030401 18 H 3.438512 2.424517 2.560042 3.469182 4.579389 19 H 3.521029 2.390328 3.260036 3.970837 4.957822 16 17 18 19 16 H 0.000000 17 C 3.256426 0.000000 18 H 3.389518 1.117148 0.000000 19 H 4.347083 1.112302 1.767893 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.026335 -0.901730 0.081922 2 6 0 1.756464 -1.474598 0.075129 3 6 0 0.606378 -0.668655 -0.050827 4 6 0 0.756336 0.724765 -0.142530 5 6 0 2.039980 1.295246 -0.142678 6 6 0 3.171174 0.487702 -0.037536 7 1 0 3.909887 -1.530961 0.177266 8 1 0 1.648835 -2.554939 0.159499 9 1 0 2.151141 2.376193 -0.224378 10 1 0 4.165168 0.930683 -0.045194 11 8 0 -1.469032 1.175154 0.655169 12 16 0 -2.153511 -0.332593 0.394180 13 8 0 -3.012169 -0.286665 -0.793427 14 6 0 -0.445956 1.631448 -0.221378 15 1 0 -0.238923 2.655055 0.166504 16 1 0 -0.816126 1.717835 -1.266937 17 6 0 -0.722121 -1.334761 -0.136838 18 1 0 -0.894510 -1.669868 -1.188506 19 1 0 -0.751227 -2.266919 0.469338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3938711 0.6884810 0.5667846 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9789308401 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001313 -0.000639 0.000575 Ang= -0.18 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) = -0.782540209285E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411757 0.001066148 0.000017677 2 6 0.000932755 0.000698179 -0.000121752 3 6 0.001093268 -0.000767784 0.000261354 4 6 0.000236055 0.002851554 -0.000237044 5 6 0.000565777 -0.000490906 -0.000434615 6 6 0.000572355 -0.000888289 0.000044860 7 1 0.000183587 -0.000179562 0.000063774 8 1 -0.000387132 0.000040193 0.000040902 9 1 -0.000022614 -0.000139311 -0.000106543 10 1 0.000018029 0.000244403 -0.000097965 11 8 0.002314584 -0.000343974 -0.000148690 12 16 0.003074571 0.002133310 -0.001907064 13 8 -0.000435585 0.000110477 0.000277308 14 6 -0.006637469 -0.000821876 0.003471296 15 1 0.000511586 -0.001351300 0.000874478 16 1 0.002041300 -0.000333208 -0.002959979 17 6 -0.001819107 -0.003529790 0.000842715 18 1 -0.000507914 0.000486275 -0.001165370 19 1 -0.001322289 0.001215462 0.001284660 ------------------------------------------------------------------- Cartesian Forces: Max 0.006637469 RMS 0.001534778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002941062 RMS 0.000796573 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 DE= -9.65D-04 DEPred=-8.69D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 3.7873D+00 1.0271D+00 Trust test= 1.11D+00 RLast= 3.42D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.01793 0.01877 0.01972 0.02018 Eigenvalues --- 0.02072 0.02124 0.02155 0.02209 0.02295 Eigenvalues --- 0.03835 0.05511 0.05911 0.06800 0.07513 Eigenvalues --- 0.08039 0.10647 0.11201 0.12495 0.13027 Eigenvalues --- 0.13757 0.15999 0.16008 0.16019 0.16034 Eigenvalues --- 0.18295 0.21994 0.22106 0.22668 0.23989 Eigenvalues --- 0.24691 0.31386 0.33662 0.33684 0.33702 Eigenvalues --- 0.33807 0.36937 0.37345 0.37692 0.39094 Eigenvalues --- 0.39701 0.40134 0.40900 0.42343 0.44178 Eigenvalues --- 0.45580 0.48474 0.52535 0.59483 0.82125 Eigenvalues --- 1.04477 RFO step: Lambda=-2.51484244D-04 EMin= 4.83630015D-03 Quartic linear search produced a step of 0.31690. Iteration 1 RMS(Cart)= 0.01667250 RMS(Int)= 0.00031700 Iteration 2 RMS(Cart)= 0.00028165 RMS(Int)= 0.00018688 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63262 -0.00025 0.00106 0.00015 0.00125 2.63387 R2 2.64951 -0.00105 -0.00081 -0.00177 -0.00252 2.64699 R3 2.05771 0.00005 -0.00023 0.00034 0.00011 2.05782 R4 2.66452 -0.00100 -0.00151 -0.00078 -0.00231 2.66220 R5 2.05784 -0.00022 -0.00013 -0.00043 -0.00057 2.05727 R6 2.65405 0.00013 0.00148 0.00109 0.00250 2.65655 R7 2.81310 -0.00162 0.00048 -0.00260 -0.00203 2.81106 R8 2.65451 -0.00066 -0.00203 -0.00049 -0.00256 2.65194 R9 2.84954 -0.00274 0.00116 -0.00530 -0.00427 2.84527 R10 2.63397 -0.00031 0.00121 -0.00002 0.00121 2.63518 R11 2.05926 -0.00012 -0.00021 -0.00013 -0.00034 2.05892 R12 2.05652 -0.00002 -0.00015 0.00010 -0.00004 2.05648 R13 3.16772 0.00014 0.00526 0.00215 0.00742 3.17514 R14 2.68795 0.00265 0.00158 0.00622 0.00762 2.69557 R15 2.77076 0.00002 0.00236 0.00027 0.00263 2.77339 R16 3.45112 0.00294 0.00743 0.00409 0.01171 3.46283 R17 2.10523 -0.00162 0.00066 -0.00434 -0.00368 2.10155 R18 2.10234 -0.00228 0.00031 -0.00468 -0.00437 2.09797 R19 2.11110 -0.00133 0.00152 -0.00320 -0.00167 2.10943 R20 2.10195 -0.00208 0.00114 -0.00510 -0.00395 2.09799 A1 2.09585 0.00005 0.00032 0.00015 0.00048 2.09633 A2 2.09721 -0.00028 -0.00028 -0.00146 -0.00175 2.09546 A3 2.09012 0.00023 -0.00003 0.00131 0.00127 2.09139 A4 2.10469 0.00008 -0.00071 0.00026 -0.00051 2.10418 A5 2.09171 -0.00037 0.00023 -0.00219 -0.00193 2.08978 A6 2.08675 0.00029 0.00048 0.00193 0.00244 2.08919 A7 2.07812 0.00001 0.00029 -0.00008 0.00020 2.07832 A8 2.06840 -0.00058 0.00190 -0.00130 0.00082 2.06922 A9 2.13585 0.00056 -0.00222 0.00150 -0.00093 2.13492 A10 2.09498 -0.00027 0.00071 -0.00083 -0.00003 2.09495 A11 2.11162 -0.00022 -0.00623 -0.00164 -0.00834 2.10328 A12 2.07648 0.00049 0.00550 0.00241 0.00827 2.08475 A13 2.10171 0.00017 -0.00085 0.00075 -0.00019 2.10152 A14 2.08987 0.00001 0.00076 0.00004 0.00084 2.09072 A15 2.09160 -0.00018 0.00009 -0.00079 -0.00066 2.09094 A16 2.09063 -0.00003 0.00038 -0.00015 0.00023 2.09086 A17 2.09248 0.00026 -0.00006 0.00142 0.00136 2.09384 A18 2.10007 -0.00023 -0.00032 -0.00127 -0.00159 2.09848 A19 2.07863 0.00069 -0.00643 0.00133 -0.00618 2.07246 A20 1.91459 0.00016 0.00665 -0.01060 -0.00405 1.91054 A21 1.79139 -0.00172 -0.01170 -0.00265 -0.01473 1.77666 A22 1.81386 -0.00017 -0.00247 -0.00056 -0.00318 1.81069 A23 1.92663 0.00031 -0.00928 0.00069 -0.00936 1.91728 A24 1.96719 -0.00043 0.00460 0.00089 0.00566 1.97285 A25 1.94027 0.00168 0.00330 0.00868 0.01211 1.95238 A26 1.78632 0.00042 0.00553 0.00153 0.00756 1.79387 A27 1.94416 -0.00238 0.00299 -0.01855 -0.01543 1.92872 A28 1.89411 0.00019 -0.00706 0.00564 -0.00156 1.89255 A29 2.02320 0.00059 0.00355 0.00080 0.00421 2.02741 A30 1.90321 -0.00039 -0.00389 0.00147 -0.00236 1.90085 A31 1.94643 -0.00055 0.00082 -0.00421 -0.00338 1.94304 A32 1.89377 -0.00001 0.00019 -0.00341 -0.00320 1.89057 A33 1.85554 0.00021 -0.00067 0.00396 0.00336 1.85889 A34 1.83134 0.00014 -0.00025 0.00145 0.00118 1.83252 D1 -0.00040 -0.00002 -0.00016 0.00187 0.00173 0.00133 D2 3.13238 -0.00001 0.00018 0.00110 0.00132 3.13370 D3 -3.13913 -0.00001 -0.00061 0.00180 0.00118 -3.13795 D4 -0.00634 0.00000 -0.00027 0.00103 0.00077 -0.00557 D5 0.01692 -0.00006 -0.00176 -0.00225 -0.00402 0.01290 D6 -3.12739 -0.00006 -0.00237 -0.00313 -0.00553 -3.13293 D7 -3.12753 -0.00007 -0.00131 -0.00218 -0.00348 -3.13101 D8 0.01135 -0.00007 -0.00192 -0.00307 -0.00499 0.00635 D9 -0.02220 0.00011 0.00355 0.00122 0.00476 -0.01744 D10 3.07694 -0.00002 0.00278 0.00447 0.00733 3.08427 D11 3.12818 0.00010 0.00321 0.00200 0.00520 3.13338 D12 -0.05587 -0.00003 0.00244 0.00526 0.00776 -0.04811 D13 0.02838 -0.00012 -0.00497 -0.00393 -0.00896 0.01943 D14 -3.09732 -0.00022 -0.00329 0.00055 -0.00277 -3.10010 D15 -3.06904 0.00004 -0.00427 -0.00725 -0.01166 -3.08070 D16 0.08844 -0.00005 -0.00260 -0.00276 -0.00548 0.08296 D17 2.71148 -0.00023 -0.00632 -0.00665 -0.01294 2.69854 D18 -1.42915 -0.00013 -0.00658 -0.00941 -0.01603 -1.44518 D19 0.58514 -0.00051 -0.00876 -0.00917 -0.01793 0.56721 D20 -0.47405 -0.00037 -0.00704 -0.00332 -0.01025 -0.48431 D21 1.66851 -0.00028 -0.00731 -0.00609 -0.01335 1.65515 D22 -2.60039 -0.00065 -0.00949 -0.00584 -0.01525 -2.61564 D23 -0.01222 0.00004 0.00312 0.00359 0.00677 -0.00545 D24 3.13063 0.00007 0.00395 0.00387 0.00787 3.13850 D25 3.11381 0.00013 0.00141 -0.00085 0.00050 3.11430 D26 -0.02653 0.00015 0.00224 -0.00056 0.00160 -0.02493 D27 0.69991 -0.00019 0.02257 0.00353 0.02574 0.72565 D28 2.68537 0.00027 0.02647 0.00637 0.03256 2.71793 D29 -1.46673 0.00145 0.02301 0.02073 0.04376 -1.42297 D30 -2.42596 -0.00027 0.02425 0.00799 0.03196 -2.39400 D31 -0.44050 0.00018 0.02815 0.01084 0.03878 -0.40172 D32 1.69058 0.00136 0.02469 0.02520 0.04998 1.74057 D33 -0.01063 0.00005 0.00029 -0.00047 -0.00021 -0.01084 D34 3.13370 0.00005 0.00091 0.00041 0.00130 3.13500 D35 3.12971 0.00002 -0.00053 -0.00076 -0.00131 3.12840 D36 -0.00915 0.00002 0.00008 0.00013 0.00020 -0.00896 D37 -1.25962 0.00041 0.03269 -0.00046 0.03211 -1.22750 D38 0.66051 -0.00051 0.02710 -0.00624 0.02040 0.68092 D39 -1.09313 -0.00025 -0.03950 0.00042 -0.03913 -1.13226 D40 3.09217 -0.00014 -0.04372 -0.00179 -0.04549 3.04668 D41 1.07127 0.00044 -0.03979 -0.00112 -0.04106 1.03021 D42 0.11775 0.00011 -0.00439 0.00573 0.00135 0.11910 D43 -2.02977 0.00022 -0.00194 0.00593 0.00402 -2.02574 D44 2.29173 -0.00004 -0.00142 0.00391 0.00251 2.29424 D45 2.11265 -0.00041 -0.00252 -0.00702 -0.00954 2.10311 D46 -0.03487 -0.00031 -0.00008 -0.00682 -0.00686 -0.04173 D47 -1.99656 -0.00056 0.00044 -0.00884 -0.00838 -2.00494 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.087225 0.001800 NO RMS Displacement 0.016694 0.001200 NO Predicted change in Energy=-1.942630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.223386 -1.210621 -0.145584 2 6 0 -2.829849 -1.233987 -0.133442 3 6 0 -2.094186 -0.036377 -0.037593 4 6 0 -2.784728 1.186541 0.024454 5 6 0 -4.187953 1.202073 0.014248 6 6 0 -4.906475 0.009514 -0.063802 7 1 0 -4.783956 -2.141505 -0.216527 8 1 0 -2.305255 -2.186248 -0.189872 9 1 0 -4.719153 2.151963 0.065411 10 1 0 -5.994612 0.024483 -0.065328 11 8 0 -0.929279 2.445081 -0.832144 12 16 0 0.312865 1.351486 -0.541906 13 8 0 1.075245 1.778891 0.637076 14 6 0 -2.030391 2.488675 0.073594 15 1 0 -2.624479 3.350220 -0.302638 16 1 0 -1.680363 2.725203 1.100276 17 6 0 -0.611220 -0.117539 0.046231 18 1 0 -0.319002 -0.315058 1.105304 19 1 0 -0.221329 -0.985368 -0.525978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393786 0.000000 3 C 2.433928 1.408778 0.000000 4 C 2.800900 2.426092 1.405784 0.000000 5 C 2.418242 2.792963 2.433168 1.403348 0.000000 6 C 1.400724 2.421471 2.812786 2.427961 1.394476 7 H 1.088952 2.156160 3.420299 3.889843 3.404114 8 H 2.152450 1.088663 2.165568 3.413435 3.881616 9 H 3.405477 3.882482 3.419049 2.162341 1.089533 10 H 2.160824 3.406480 3.900999 3.414937 2.158024 11 O 4.968568 4.199511 2.854112 2.400078 3.588928 12 S 5.224849 4.090008 2.823896 3.153261 4.537510 13 O 6.133941 4.992083 3.714253 3.952920 5.331218 14 C 4.306049 3.813162 2.528304 1.505653 2.512756 15 H 4.835540 4.591923 3.438096 2.194123 2.675707 16 H 4.848695 4.303320 3.015348 2.178186 3.128481 17 C 3.778805 2.490192 1.487549 2.534805 3.812535 18 H 4.196543 2.946740 2.129591 3.082668 4.296612 19 H 4.026401 2.649580 2.155620 3.404582 4.561891 6 7 8 9 10 6 C 0.000000 7 H 2.159912 0.000000 8 H 3.406408 2.479248 0.000000 9 H 2.154501 4.303203 4.971132 0.000000 10 H 1.088240 2.485971 4.302813 2.483961 0.000000 11 O 4.726566 6.022814 4.873914 3.905723 5.666119 12 S 5.410267 6.187442 4.415206 5.131356 6.463152 13 O 6.277173 7.101294 5.275790 5.834470 7.318073 14 C 3.799602 5.394892 4.690402 2.709776 4.669753 15 H 4.052761 5.901679 5.546811 2.441095 4.740743 16 H 4.374682 5.920398 5.116379 3.260950 5.221615 17 C 4.298543 4.645128 2.684224 4.693200 5.386421 18 H 4.745215 5.001896 3.020602 5.150622 5.805016 19 H 4.811860 4.716988 2.428544 5.515706 5.879013 11 12 13 14 15 11 O 0.000000 12 S 1.680212 0.000000 13 O 2.573040 1.467616 0.000000 14 C 1.426432 2.676357 3.235163 0.000000 15 H 1.993327 3.560924 4.127965 1.112093 0.000000 16 H 2.092091 2.925205 2.950159 1.110199 1.802822 17 C 2.727586 1.832449 2.605707 2.967683 4.024956 18 H 3.427027 2.426916 2.558864 3.442992 4.553217 19 H 3.516094 2.397186 3.267251 3.962469 4.962090 16 17 18 19 16 H 0.000000 17 C 3.214850 0.000000 18 H 3.331143 1.116262 0.000000 19 H 4.306022 1.110210 1.766334 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.025969 -0.900375 0.084005 2 6 0 1.755716 -1.473835 0.068543 3 6 0 0.607462 -0.667839 -0.060063 4 6 0 0.758415 0.726822 -0.151512 5 6 0 2.040689 1.296882 -0.137756 6 6 0 3.171431 0.488337 -0.027122 7 1 0 3.908204 -1.531398 0.180379 8 1 0 1.650113 -2.554454 0.147902 9 1 0 2.153229 2.378057 -0.211771 10 1 0 4.164700 0.932935 -0.022917 11 8 0 -1.454360 1.166771 0.667296 12 16 0 -2.158526 -0.335469 0.401707 13 8 0 -3.012720 -0.271408 -0.789992 14 6 0 -0.448945 1.622426 -0.236158 15 1 0 -0.249142 2.656989 0.119523 16 1 0 -0.850890 1.677938 -1.269551 17 6 0 -0.721127 -1.331372 -0.145953 18 1 0 -0.897807 -1.652158 -1.200430 19 1 0 -0.743018 -2.269575 0.447226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3996833 0.6878651 0.5672971 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0727063409 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001006 -0.000253 0.000108 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) = -0.785005174516E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231061 0.000447394 0.000002124 2 6 0.000486555 0.000389384 -0.000114465 3 6 0.000529437 -0.000052308 0.000019860 4 6 0.000658212 0.001748075 -0.000147900 5 6 0.000283714 -0.000209680 -0.000300383 6 6 0.000181898 -0.000372136 0.000000517 7 1 0.000097965 -0.000146561 0.000029755 8 1 -0.000187404 -0.000019532 -0.000029268 9 1 -0.000038902 -0.000018165 -0.000004418 10 1 -0.000026045 0.000160828 -0.000024794 11 8 0.002520451 0.000018394 -0.000448846 12 16 -0.000570646 0.001592336 0.000272394 13 8 -0.000736511 -0.000247331 -0.001005630 14 6 -0.003527598 -0.000573621 0.002204601 15 1 0.000484943 -0.001155118 0.000099461 16 1 0.000953934 -0.000401452 -0.001293421 17 6 -0.000145814 -0.002431387 0.000801995 18 1 -0.000148140 0.000476904 -0.000798905 19 1 -0.000584990 0.000793976 0.000737322 ------------------------------------------------------------------- Cartesian Forces: Max 0.003527598 RMS 0.000907806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001804397 RMS 0.000440799 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -2.46D-04 DEPred=-1.94D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 3.7873D+00 4.1280D-01 Trust test= 1.27D+00 RLast= 1.38D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00472 0.01788 0.01877 0.01962 0.02015 Eigenvalues --- 0.02064 0.02123 0.02154 0.02207 0.02295 Eigenvalues --- 0.03737 0.05437 0.05805 0.06853 0.07515 Eigenvalues --- 0.07886 0.10617 0.11185 0.12383 0.12917 Eigenvalues --- 0.13197 0.15911 0.16000 0.16008 0.16030 Eigenvalues --- 0.19471 0.22003 0.22623 0.22699 0.24020 Eigenvalues --- 0.24619 0.31123 0.33660 0.33684 0.33694 Eigenvalues --- 0.33809 0.36809 0.37406 0.37698 0.37847 Eigenvalues --- 0.39608 0.40142 0.40906 0.41822 0.42498 Eigenvalues --- 0.45474 0.48476 0.52399 0.58903 0.82123 Eigenvalues --- 1.07080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-3.68022673D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44624 -0.44624 Iteration 1 RMS(Cart)= 0.01133414 RMS(Int)= 0.00011286 Iteration 2 RMS(Cart)= 0.00011245 RMS(Int)= 0.00004002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63387 -0.00002 0.00056 0.00029 0.00086 2.63473 R2 2.64699 -0.00037 -0.00113 -0.00016 -0.00127 2.64572 R3 2.05782 0.00007 0.00005 0.00022 0.00027 2.05810 R4 2.66220 -0.00044 -0.00103 -0.00027 -0.00131 2.66089 R5 2.05727 -0.00007 -0.00025 0.00000 -0.00025 2.05702 R6 2.65655 0.00010 0.00111 0.00034 0.00143 2.65798 R7 2.81106 -0.00076 -0.00091 -0.00008 -0.00097 2.81009 R8 2.65194 -0.00025 -0.00114 -0.00009 -0.00124 2.65070 R9 2.84527 -0.00180 -0.00190 -0.00251 -0.00444 2.84083 R10 2.63518 -0.00011 0.00054 0.00009 0.00063 2.63581 R11 2.05892 0.00000 -0.00015 0.00016 0.00001 2.05893 R12 2.05648 0.00003 -0.00002 0.00014 0.00012 2.05660 R13 3.17514 -0.00143 0.00331 -0.00043 0.00289 3.17803 R14 2.69557 0.00130 0.00340 0.00305 0.00641 2.70198 R15 2.77339 -0.00126 0.00117 -0.00107 0.00011 2.77350 R16 3.46283 0.00082 0.00523 -0.00140 0.00387 3.46670 R17 2.10155 -0.00119 -0.00164 -0.00216 -0.00380 2.09775 R18 2.09797 -0.00098 -0.00195 -0.00086 -0.00281 2.09516 R19 2.10943 -0.00088 -0.00075 -0.00125 -0.00199 2.10744 R20 2.09799 -0.00121 -0.00176 -0.00153 -0.00330 2.09470 A1 2.09633 0.00001 0.00022 -0.00007 0.00015 2.09648 A2 2.09546 -0.00017 -0.00078 -0.00065 -0.00144 2.09402 A3 2.09139 0.00016 0.00057 0.00072 0.00129 2.09268 A4 2.10418 0.00006 -0.00023 0.00022 -0.00003 2.10415 A5 2.08978 -0.00021 -0.00086 -0.00081 -0.00166 2.08812 A6 2.08919 0.00015 0.00109 0.00059 0.00169 2.09088 A7 2.07832 0.00000 0.00009 -0.00003 0.00006 2.07838 A8 2.06922 -0.00016 0.00037 0.00012 0.00055 2.06977 A9 2.13492 0.00016 -0.00041 0.00000 -0.00048 2.13444 A10 2.09495 -0.00013 -0.00001 -0.00034 -0.00033 2.09461 A11 2.10328 0.00014 -0.00372 0.00016 -0.00368 2.09960 A12 2.08475 -0.00001 0.00369 0.00016 0.00394 2.08869 A13 2.10152 0.00013 -0.00009 0.00047 0.00036 2.10189 A14 2.09072 -0.00002 0.00038 -0.00016 0.00023 2.09095 A15 2.09094 -0.00011 -0.00029 -0.00031 -0.00059 2.09035 A16 2.09086 -0.00006 0.00010 -0.00025 -0.00015 2.09071 A17 2.09384 0.00019 0.00061 0.00084 0.00144 2.09529 A18 2.09848 -0.00013 -0.00071 -0.00059 -0.00130 2.09718 A19 2.07246 -0.00049 -0.00276 -0.00498 -0.00789 2.06457 A20 1.91054 -0.00016 -0.00181 -0.00403 -0.00585 1.90470 A21 1.77666 0.00044 -0.00657 0.00416 -0.00249 1.77417 A22 1.81069 -0.00016 -0.00142 0.00093 -0.00055 1.81013 A23 1.91728 0.00017 -0.00417 -0.00113 -0.00549 1.91179 A24 1.97285 -0.00026 0.00253 -0.00029 0.00225 1.97510 A25 1.95238 0.00058 0.00540 0.00231 0.00768 1.96006 A26 1.79387 -0.00016 0.00337 -0.00238 0.00109 1.79497 A27 1.92872 -0.00083 -0.00689 -0.00341 -0.01023 1.91849 A28 1.89255 0.00040 -0.00069 0.00442 0.00365 1.89621 A29 2.02741 -0.00060 0.00188 -0.00350 -0.00165 2.02576 A30 1.90085 0.00022 -0.00106 0.00278 0.00172 1.90257 A31 1.94304 0.00008 -0.00151 -0.00028 -0.00177 1.94127 A32 1.89057 0.00006 -0.00143 -0.00089 -0.00232 1.88826 A33 1.85889 0.00030 0.00150 0.00143 0.00294 1.86184 A34 1.83252 0.00000 0.00053 0.00080 0.00132 1.83385 D1 0.00133 -0.00002 0.00077 0.00062 0.00140 0.00273 D2 3.13370 -0.00002 0.00059 0.00119 0.00178 3.13548 D3 -3.13795 0.00001 0.00053 0.00053 0.00106 -3.13689 D4 -0.00557 0.00001 0.00034 0.00110 0.00144 -0.00414 D5 0.01290 0.00000 -0.00180 -0.00039 -0.00218 0.01072 D6 -3.13293 0.00000 -0.00247 -0.00077 -0.00325 -3.13617 D7 -3.13101 -0.00003 -0.00155 -0.00029 -0.00184 -3.13285 D8 0.00635 -0.00003 -0.00223 -0.00068 -0.00291 0.00344 D9 -0.01744 0.00001 0.00213 -0.00019 0.00193 -0.01550 D10 3.08427 -0.00008 0.00327 0.00237 0.00564 3.08991 D11 3.13338 0.00002 0.00232 -0.00075 0.00157 3.13494 D12 -0.04811 -0.00008 0.00346 0.00181 0.00527 -0.04283 D13 0.01943 0.00001 -0.00400 -0.00048 -0.00448 0.01495 D14 -3.10010 -0.00005 -0.00124 0.00045 -0.00081 -3.10090 D15 -3.08070 0.00011 -0.00521 -0.00314 -0.00836 -3.08906 D16 0.08296 0.00005 -0.00245 -0.00222 -0.00468 0.07828 D17 2.69854 -0.00010 -0.00577 -0.00583 -0.01159 2.68695 D18 -1.44518 -0.00029 -0.00715 -0.00731 -0.01447 -1.45965 D19 0.56721 -0.00011 -0.00800 -0.00484 -0.01284 0.55437 D20 -0.48431 -0.00020 -0.00458 -0.00318 -0.00774 -0.49205 D21 1.65515 -0.00038 -0.00596 -0.00466 -0.01062 1.64453 D22 -2.61564 -0.00021 -0.00680 -0.00220 -0.00900 -2.62463 D23 -0.00545 -0.00003 0.00302 0.00072 0.00375 -0.00170 D24 3.13850 -0.00002 0.00351 0.00038 0.00390 -3.14078 D25 3.11430 0.00004 0.00022 -0.00019 0.00000 3.11430 D26 -0.02493 0.00005 0.00072 -0.00054 0.00015 -0.02477 D27 0.72565 0.00029 0.01149 0.00759 0.01901 0.74467 D28 2.71793 0.00005 0.01453 0.00377 0.01823 2.73616 D29 -1.42297 0.00083 0.01953 0.01116 0.03074 -1.39223 D30 -2.39400 0.00023 0.01426 0.00851 0.02273 -2.37127 D31 -0.40172 -0.00001 0.01730 0.00470 0.02194 -0.37977 D32 1.74057 0.00077 0.02230 0.01208 0.03446 1.77502 D33 -0.01084 0.00003 -0.00009 -0.00029 -0.00039 -0.01122 D34 3.13500 0.00002 0.00058 0.00009 0.00067 3.13567 D35 3.12840 0.00001 -0.00059 0.00006 -0.00054 3.12786 D36 -0.00896 0.00001 0.00009 0.00044 0.00052 -0.00844 D37 -1.22750 -0.00026 0.01433 -0.00376 0.01051 -1.21699 D38 0.68092 -0.00029 0.00911 -0.00224 0.00679 0.68771 D39 -1.13226 -0.00004 -0.01746 -0.00245 -0.01994 -1.15220 D40 3.04668 0.00027 -0.02030 -0.00026 -0.02055 3.02613 D41 1.03021 0.00025 -0.01832 -0.00264 -0.02093 1.00929 D42 0.11910 -0.00004 0.00060 0.00373 0.00430 0.12340 D43 -2.02574 0.00006 0.00180 0.00326 0.00504 -2.02070 D44 2.29424 -0.00011 0.00112 0.00206 0.00317 2.29741 D45 2.10311 -0.00011 -0.00426 0.00118 -0.00309 2.10002 D46 -0.04173 -0.00001 -0.00306 0.00071 -0.00235 -0.04409 D47 -2.00494 -0.00018 -0.00374 -0.00049 -0.00422 -2.00916 Item Value Threshold Converged? Maximum Force 0.001804 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.055537 0.001800 NO RMS Displacement 0.011342 0.001200 NO Predicted change in Energy=-5.560260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.223897 -1.210403 -0.148049 2 6 0 -2.829960 -1.233643 -0.130506 3 6 0 -2.095180 -0.036528 -0.031945 4 6 0 -2.786474 1.186854 0.029743 5 6 0 -4.188958 1.201956 0.010972 6 6 0 -4.907247 0.009109 -0.070738 7 1 0 -4.782845 -2.142343 -0.220146 8 1 0 -2.306707 -2.186586 -0.185266 9 1 0 -4.720954 2.151612 0.058157 10 1 0 -5.995392 0.025597 -0.079430 11 8 0 -0.939849 2.440053 -0.842856 12 16 0 0.308426 1.350897 -0.553378 13 8 0 1.068879 1.792091 0.621833 14 6 0 -2.028894 2.484234 0.082576 15 1 0 -2.622239 3.351295 -0.275799 16 1 0 -1.650974 2.709664 1.100220 17 6 0 -0.612565 -0.116323 0.050294 18 1 0 -0.316950 -0.301311 1.109576 19 1 0 -0.225726 -0.988797 -0.513478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394241 0.000000 3 C 2.433700 1.408084 0.000000 4 C 2.800828 2.426185 1.406540 0.000000 5 C 2.417847 2.792675 2.433020 1.402691 0.000000 6 C 1.400054 2.421389 2.812704 2.427933 1.394812 7 H 1.089097 2.155813 3.419564 3.889922 3.404475 8 H 2.151729 1.088528 2.165872 3.414161 3.881184 9 H 3.404810 3.882190 3.419176 2.161893 1.089538 10 H 2.161157 3.407088 3.900996 3.414322 2.157591 11 O 4.959189 4.192375 2.850582 2.396239 3.580310 12 S 5.221734 4.087559 2.823856 3.153624 4.535101 13 O 6.133609 4.992197 3.712485 3.947230 5.325998 14 C 4.303669 3.809163 2.524232 1.503301 2.513014 15 H 4.836395 4.591940 3.437237 2.192062 2.675165 16 H 4.852322 4.295854 3.003446 2.180420 3.146586 17 C 3.778633 2.489565 1.487037 2.534674 3.811822 18 H 4.203844 2.953349 2.129621 3.078835 4.296416 19 H 4.020948 2.643607 2.152569 3.403818 4.558690 6 7 8 9 10 6 C 0.000000 7 H 2.160218 0.000000 8 H 3.405436 2.476779 0.000000 9 H 2.154446 4.303409 4.970694 0.000000 10 H 1.088305 2.487977 4.302482 2.482552 0.000000 11 O 4.716556 6.012881 4.868933 3.897664 5.654285 12 S 5.407086 6.183431 4.414545 5.129307 6.459038 13 O 6.274771 7.101505 5.279759 5.828307 7.315477 14 C 3.799298 5.392690 4.686734 2.712641 4.669502 15 H 4.053828 5.903505 5.547601 2.440363 4.740991 16 H 4.389470 5.924015 5.104481 3.289695 5.241160 17 C 4.298217 4.644258 2.685441 4.692809 5.386260 18 H 4.749772 5.010168 3.031503 5.149522 5.810793 19 H 4.807127 4.709995 2.423408 5.513258 5.874219 11 12 13 14 15 11 O 0.000000 12 S 1.681740 0.000000 13 O 2.569077 1.467672 0.000000 14 C 1.429824 2.674314 3.219636 0.000000 15 H 1.995583 3.559135 4.106240 1.110083 0.000000 16 H 2.086609 2.901704 2.910051 1.108712 1.802352 17 C 2.727616 1.834497 2.606905 2.961406 4.021131 18 H 3.422729 2.426170 2.557488 3.427061 4.535984 19 H 3.517879 2.400224 3.270820 3.958363 4.963483 16 17 18 19 16 H 0.000000 17 C 3.188548 0.000000 18 H 3.293278 1.115207 0.000000 19 H 4.279482 1.108465 1.765010 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.025254 -0.897801 0.086818 2 6 0 1.755351 -1.472894 0.063952 3 6 0 0.607376 -0.668331 -0.068454 4 6 0 0.757326 0.727284 -0.158612 5 6 0 2.038284 1.298331 -0.134274 6 6 0 3.169668 0.490768 -0.018892 7 1 0 3.907009 -1.529434 0.185210 8 1 0 1.652427 -2.553806 0.140952 9 1 0 2.150430 2.379864 -0.203578 10 1 0 4.161716 0.938074 -0.006000 11 8 0 -1.447059 1.163173 0.673644 12 16 0 -2.156517 -0.338089 0.406939 13 8 0 -3.012950 -0.260891 -0.782441 14 6 0 -0.452002 1.615797 -0.247979 15 1 0 -0.256498 2.654777 0.090521 16 1 0 -0.873955 1.650331 -1.272677 17 6 0 -0.720565 -1.331938 -0.154919 18 1 0 -0.903551 -1.642225 -1.210345 19 1 0 -0.737391 -2.273715 0.429433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4031842 0.6885111 0.5681999 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1900372603 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000578 -0.000254 -0.000150 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785727308779E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106384 0.000131631 0.000008304 2 6 0.000130688 0.000177840 -0.000114206 3 6 0.000171939 0.000077354 -0.000093793 4 6 0.000506968 0.000506576 0.000007425 5 6 0.000043738 -0.000041516 -0.000172862 6 6 0.000017065 -0.000127718 -0.000040986 7 1 0.000034397 -0.000043011 0.000010150 8 1 -0.000034123 -0.000023836 -0.000027337 9 1 -0.000035576 0.000022880 0.000032799 10 1 -0.000004336 0.000049856 0.000016499 11 8 0.001996100 -0.000226378 -0.000135009 12 16 -0.001452105 0.001551970 0.000262626 13 8 -0.000480458 -0.000384802 -0.000969309 14 6 -0.001124503 -0.000092795 0.000803749 15 1 0.000116399 -0.000491801 -0.000101871 16 1 0.000257572 -0.000260795 -0.000239344 17 6 0.000074732 -0.001449210 0.000774703 18 1 -0.000081144 0.000310112 -0.000344045 19 1 -0.000030970 0.000313644 0.000322507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996100 RMS 0.000532737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001703920 RMS 0.000285428 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -7.22D-05 DEPred=-5.56D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.27D-02 DXNew= 3.7873D+00 2.4823D-01 Trust test= 1.30D+00 RLast= 8.27D-02 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00509 0.01747 0.01842 0.01926 0.02009 Eigenvalues --- 0.02038 0.02123 0.02153 0.02201 0.02289 Eigenvalues --- 0.03299 0.05040 0.05638 0.06878 0.07594 Eigenvalues --- 0.07652 0.10588 0.11242 0.12353 0.13043 Eigenvalues --- 0.13491 0.15898 0.16000 0.16008 0.16031 Eigenvalues --- 0.19552 0.22001 0.22601 0.23326 0.24022 Eigenvalues --- 0.24513 0.30250 0.33652 0.33684 0.33693 Eigenvalues --- 0.33797 0.35936 0.37014 0.37402 0.37767 Eigenvalues --- 0.39588 0.40104 0.40678 0.41402 0.42413 Eigenvalues --- 0.45356 0.48476 0.52411 0.59482 0.82146 Eigenvalues --- 1.03734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-1.41486226D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85281 -1.15061 0.29779 Iteration 1 RMS(Cart)= 0.00540818 RMS(Int)= 0.00002484 Iteration 2 RMS(Cart)= 0.00001996 RMS(Int)= 0.00001682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63473 0.00003 0.00036 0.00002 0.00038 2.63511 R2 2.64572 -0.00011 -0.00033 -0.00047 -0.00080 2.64492 R3 2.05810 0.00002 0.00020 -0.00010 0.00011 2.05820 R4 2.66089 -0.00014 -0.00043 -0.00020 -0.00063 2.66027 R5 2.05702 0.00001 -0.00005 0.00005 0.00000 2.05702 R6 2.65798 0.00004 0.00047 0.00014 0.00062 2.65859 R7 2.81009 -0.00027 -0.00022 -0.00065 -0.00087 2.80922 R8 2.65070 0.00002 -0.00030 0.00028 -0.00002 2.65068 R9 2.84083 -0.00057 -0.00252 -0.00036 -0.00287 2.83796 R10 2.63581 -0.00001 0.00018 0.00005 0.00023 2.63604 R11 2.05893 0.00004 0.00011 0.00010 0.00021 2.05914 R12 2.05660 0.00000 0.00012 -0.00008 0.00003 2.05663 R13 3.17803 -0.00170 0.00025 -0.00270 -0.00246 3.17557 R14 2.70198 0.00053 0.00320 0.00199 0.00521 2.70718 R15 2.77350 -0.00114 -0.00069 -0.00050 -0.00119 2.77231 R16 3.46670 0.00041 -0.00019 0.00410 0.00390 3.47060 R17 2.09775 -0.00041 -0.00214 0.00003 -0.00211 2.09564 R18 2.09516 -0.00018 -0.00110 -0.00012 -0.00122 2.09394 R19 2.10744 -0.00040 -0.00120 -0.00064 -0.00184 2.10560 R20 2.09470 -0.00042 -0.00163 -0.00064 -0.00227 2.09243 A1 2.09648 0.00000 -0.00002 -0.00010 -0.00012 2.09636 A2 2.09402 -0.00005 -0.00070 -0.00007 -0.00077 2.09325 A3 2.09268 0.00005 0.00072 0.00017 0.00089 2.09357 A4 2.10415 0.00004 0.00013 0.00023 0.00037 2.10452 A5 2.08812 -0.00006 -0.00084 -0.00018 -0.00102 2.08709 A6 2.09088 0.00002 0.00072 -0.00006 0.00066 2.09154 A7 2.07838 0.00000 -0.00001 0.00010 0.00009 2.07847 A8 2.06977 0.00004 0.00023 -0.00046 -0.00025 2.06952 A9 2.13444 -0.00004 -0.00013 0.00040 0.00028 2.13472 A10 2.09461 -0.00007 -0.00027 -0.00053 -0.00080 2.09381 A11 2.09960 0.00022 -0.00065 0.00161 0.00099 2.10059 A12 2.08869 -0.00015 0.00089 -0.00109 -0.00022 2.08847 A13 2.10189 0.00005 0.00037 0.00036 0.00073 2.10262 A14 2.09095 -0.00001 -0.00006 0.00001 -0.00006 2.09089 A15 2.09035 -0.00005 -0.00031 -0.00036 -0.00068 2.08968 A16 2.09071 -0.00003 -0.00020 -0.00006 -0.00025 2.09046 A17 2.09529 0.00007 0.00083 0.00013 0.00096 2.09624 A18 2.09718 -0.00004 -0.00063 -0.00007 -0.00070 2.09647 A19 2.06457 -0.00046 -0.00489 0.00352 -0.00129 2.06327 A20 1.90470 -0.00014 -0.00378 0.00156 -0.00219 1.90251 A21 1.77417 0.00082 0.00226 0.00171 0.00399 1.77816 A22 1.81013 -0.00021 0.00047 -0.00169 -0.00117 1.80896 A23 1.91179 0.00001 -0.00189 0.00194 0.00011 1.91190 A24 1.97510 -0.00012 0.00023 -0.00067 -0.00044 1.97466 A25 1.96006 0.00000 0.00294 0.00045 0.00340 1.96346 A26 1.79497 -0.00014 -0.00132 0.00025 -0.00113 1.79384 A27 1.91849 -0.00003 -0.00413 -0.00238 -0.00652 1.91197 A28 1.89621 0.00027 0.00358 0.00028 0.00387 1.90008 A29 2.02576 -0.00071 -0.00266 -0.00099 -0.00365 2.02211 A30 1.90257 0.00029 0.00217 0.00122 0.00339 1.90596 A31 1.94127 0.00025 -0.00051 0.00026 -0.00025 1.94102 A32 1.88826 0.00012 -0.00102 -0.00064 -0.00166 1.88659 A33 1.86184 0.00015 0.00151 -0.00077 0.00074 1.86257 A34 1.83385 -0.00005 0.00078 0.00108 0.00186 1.83571 D1 0.00273 0.00000 0.00068 0.00052 0.00120 0.00392 D2 3.13548 -0.00001 0.00113 0.00017 0.00129 3.13677 D3 -3.13689 0.00001 0.00055 0.00060 0.00115 -3.13574 D4 -0.00414 0.00000 0.00100 0.00024 0.00124 -0.00290 D5 0.01072 0.00001 -0.00066 -0.00055 -0.00121 0.00950 D6 -3.13617 0.00002 -0.00112 -0.00010 -0.00122 -3.13739 D7 -3.13285 -0.00001 -0.00053 -0.00063 -0.00116 -3.13401 D8 0.00344 0.00000 -0.00099 -0.00017 -0.00117 0.00228 D9 -0.01550 -0.00002 0.00023 -0.00006 0.00017 -0.01534 D10 3.08991 -0.00005 0.00263 0.00135 0.00397 3.09387 D11 3.13494 -0.00001 -0.00021 0.00029 0.00008 3.13503 D12 -0.04283 -0.00004 0.00219 0.00170 0.00388 -0.03895 D13 0.01495 0.00004 -0.00115 -0.00037 -0.00152 0.01342 D14 -3.10090 0.00001 0.00014 -0.00002 0.00014 -3.10077 D15 -3.08906 0.00007 -0.00365 -0.00182 -0.00546 -3.09452 D16 0.07828 0.00004 -0.00236 -0.00146 -0.00380 0.07447 D17 2.68695 -0.00009 -0.00603 -0.00180 -0.00783 2.67913 D18 -1.45965 -0.00022 -0.00756 -0.00239 -0.00996 -1.46961 D19 0.55437 0.00004 -0.00561 -0.00022 -0.00583 0.54854 D20 -0.49205 -0.00013 -0.00355 -0.00036 -0.00390 -0.49595 D21 1.64453 -0.00025 -0.00508 -0.00094 -0.00603 1.63850 D22 -2.62463 0.00001 -0.00313 0.00123 -0.00190 -2.62653 D23 -0.00170 -0.00004 0.00118 0.00035 0.00152 -0.00018 D24 -3.14078 -0.00004 0.00098 -0.00008 0.00090 -3.13988 D25 3.11430 0.00000 -0.00015 0.00003 -0.00011 3.11420 D26 -0.02477 -0.00001 -0.00035 -0.00039 -0.00073 -0.02550 D27 0.74467 0.00027 0.00855 -0.00257 0.00602 0.75068 D28 2.73616 0.00003 0.00585 -0.00144 0.00444 2.74060 D29 -1.39223 0.00030 0.01318 -0.00122 0.01195 -1.38027 D30 -2.37127 0.00024 0.00987 -0.00222 0.00768 -2.36359 D31 -0.37977 0.00001 0.00717 -0.00109 0.00610 -0.37367 D32 1.77502 0.00027 0.01450 -0.00088 0.01361 1.78864 D33 -0.01122 0.00001 -0.00027 0.00012 -0.00015 -0.01137 D34 3.13567 0.00000 0.00018 -0.00034 -0.00015 3.13552 D35 3.12786 0.00001 -0.00007 0.00054 0.00047 3.12833 D36 -0.00844 0.00000 0.00038 0.00009 0.00047 -0.00796 D37 -1.21699 -0.00028 -0.00060 -0.00896 -0.00952 -1.22651 D38 0.68771 -0.00020 -0.00029 -0.00956 -0.00981 0.67789 D39 -1.15220 0.00009 -0.00535 0.00913 0.00381 -1.14838 D40 3.02613 0.00029 -0.00398 0.00885 0.00489 3.03102 D41 1.00929 0.00007 -0.00562 0.00942 0.00379 1.01308 D42 0.12340 0.00006 0.00327 0.00524 0.00853 0.13193 D43 -2.02070 0.00009 0.00310 0.00485 0.00796 -2.01274 D44 2.29741 0.00002 0.00196 0.00427 0.00623 2.30364 D45 2.10002 0.00013 0.00020 0.00698 0.00719 2.10720 D46 -0.04409 0.00016 0.00004 0.00658 0.00662 -0.03747 D47 -2.00916 0.00009 -0.00111 0.00601 0.00489 -2.00427 Item Value Threshold Converged? Maximum Force 0.001704 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.027002 0.001800 NO RMS Displacement 0.005409 0.001200 NO Predicted change in Energy=-1.844194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.224206 -1.210253 -0.149645 2 6 0 -2.830121 -1.233505 -0.128291 3 6 0 -2.095345 -0.036981 -0.027285 4 6 0 -2.786411 1.186964 0.033241 5 6 0 -4.188805 1.201685 0.008971 6 6 0 -4.907386 0.009045 -0.075189 7 1 0 -4.782281 -2.142715 -0.222582 8 1 0 -2.307695 -2.186956 -0.182130 9 1 0 -4.721247 2.151304 0.054379 10 1 0 -5.995490 0.026789 -0.087916 11 8 0 -0.941728 2.443346 -0.841803 12 16 0 0.303520 1.350484 -0.560931 13 8 0 1.072614 1.792496 0.607544 14 6 0 -2.030438 2.483425 0.088460 15 1 0 -2.624656 3.349846 -0.266536 16 1 0 -1.643492 2.705748 1.102687 17 6 0 -0.613161 -0.117452 0.053732 18 1 0 -0.313050 -0.294668 1.112053 19 1 0 -0.228130 -0.991172 -0.506979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394443 0.000000 3 C 2.433842 1.407752 0.000000 4 C 2.801312 2.426247 1.406867 0.000000 5 C 2.417406 2.791955 2.432731 1.402681 0.000000 6 C 1.399631 2.421112 2.812826 2.428536 1.394931 7 H 1.089153 2.155571 3.419339 3.890464 3.404532 8 H 2.151283 1.088528 2.165977 3.414511 3.880461 9 H 3.404224 3.881580 3.419155 2.161941 1.089648 10 H 2.161372 3.407277 3.901137 3.414509 2.157284 11 O 4.960094 4.194564 2.854172 2.397301 3.578973 12 S 5.217934 4.084591 2.822126 3.150786 4.530774 13 O 6.135644 4.992942 3.712945 3.948236 5.328215 14 C 4.302623 3.808155 2.523898 1.501785 2.511519 15 H 4.833914 4.590037 3.436279 2.189541 2.671529 16 H 4.854223 4.294311 3.000595 2.180982 3.152307 17 C 3.778256 2.488698 1.486577 2.534746 3.811477 18 H 4.210382 2.958972 2.130979 3.078406 4.298528 19 H 4.017998 2.640547 2.151065 3.403074 4.556509 6 7 8 9 10 6 C 0.000000 7 H 2.160428 0.000000 8 H 3.404739 2.475313 0.000000 9 H 2.154231 4.303375 4.970077 0.000000 10 H 1.088322 2.489329 4.302252 2.481432 0.000000 11 O 4.715927 6.013755 4.872446 3.895278 5.652309 12 S 5.402680 6.179183 4.413096 5.125251 6.453947 13 O 6.277518 7.103154 5.280730 5.831257 7.318434 14 C 3.798180 5.391713 4.686421 2.711442 4.667741 15 H 4.050732 5.901314 5.546509 2.436223 4.736785 16 H 4.394611 5.925870 5.102006 3.298322 5.247307 17 C 4.298022 4.643232 2.685129 4.692934 5.386124 18 H 4.754967 5.017027 3.038794 5.151083 5.816647 19 H 4.804406 4.706085 2.420747 5.511659 5.871482 11 12 13 14 15 11 O 0.000000 12 S 1.680440 0.000000 13 O 2.565500 1.467043 0.000000 14 C 1.432580 2.674439 3.221143 0.000000 15 H 1.996226 3.557855 4.105991 1.108965 0.000000 16 H 2.083836 2.897451 2.907994 1.108066 1.803418 17 C 2.732696 1.836560 2.606999 2.962169 4.021299 18 H 3.421917 2.426018 2.555552 3.422713 4.530620 19 H 3.523811 2.401857 3.268471 3.959254 4.964432 16 17 18 19 16 H 0.000000 17 C 3.183135 0.000000 18 H 3.282173 1.114233 0.000000 19 H 4.273347 1.107264 1.764538 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.024915 -0.897101 0.089552 2 6 0 1.755128 -1.472711 0.061533 3 6 0 0.607327 -0.669050 -0.074296 4 6 0 0.756511 0.727074 -0.162928 5 6 0 2.037266 1.298221 -0.131729 6 6 0 3.168919 0.491325 -0.012926 7 1 0 3.906150 -1.529303 0.189552 8 1 0 1.653416 -2.553822 0.137347 9 1 0 2.149563 2.379980 -0.198964 10 1 0 4.160225 0.940140 0.005014 11 8 0 -1.448334 1.165932 0.669609 12 16 0 -2.152976 -0.337500 0.410672 13 8 0 -3.016619 -0.262887 -0.772869 14 6 0 -0.451110 1.614996 -0.255686 15 1 0 -0.255132 2.653663 0.079823 16 1 0 -0.879168 1.643218 -1.277342 17 6 0 -0.719691 -1.333449 -0.160933 18 1 0 -0.908777 -1.638246 -1.215855 19 1 0 -0.734619 -2.275821 0.420227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4036559 0.6888730 0.5683124 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2055112973 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000308 -0.000136 -0.000080 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786063775489E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050515 -0.000105390 0.000003987 2 6 -0.000112357 -0.000019860 -0.000079264 3 6 0.000027843 0.000151943 -0.000185548 4 6 0.000166335 -0.000292063 -0.000035551 5 6 -0.000045285 0.000053631 -0.000062746 6 6 -0.000059979 0.000112744 -0.000006983 7 1 -0.000015037 0.000004790 -0.000012811 8 1 0.000042958 -0.000010678 -0.000011566 9 1 -0.000006614 0.000014503 0.000018664 10 1 -0.000005003 -0.000015490 0.000018161 11 8 0.000555727 -0.000500816 0.000362539 12 16 -0.001303348 0.000992041 -0.000052400 13 8 -0.000079392 -0.000305052 -0.000473552 14 6 0.000699327 0.000172328 -0.000146195 15 1 -0.000052483 0.000010251 -0.000091771 16 1 -0.000086350 -0.000155892 0.000192993 17 6 0.000039306 -0.000214186 0.000444427 18 1 -0.000108577 0.000163034 -0.000009555 19 1 0.000292414 -0.000055838 0.000127173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303348 RMS 0.000294491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001252864 RMS 0.000181632 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 DE= -3.36D-05 DEPred=-1.84D-05 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 3.7873D+00 1.1868D-01 Trust test= 1.82D+00 RLast= 3.96D-02 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00420 0.01386 0.01798 0.01905 0.02001 Eigenvalues --- 0.02024 0.02122 0.02153 0.02193 0.02275 Eigenvalues --- 0.02509 0.05358 0.05778 0.06960 0.07524 Eigenvalues --- 0.07925 0.10618 0.11213 0.12590 0.13069 Eigenvalues --- 0.14801 0.15999 0.16005 0.16025 0.16184 Eigenvalues --- 0.18646 0.21970 0.22053 0.22715 0.23946 Eigenvalues --- 0.24806 0.28751 0.33661 0.33684 0.33698 Eigenvalues --- 0.33791 0.36932 0.37387 0.37635 0.38453 Eigenvalues --- 0.39691 0.40101 0.40901 0.42333 0.45061 Eigenvalues --- 0.45706 0.48473 0.52504 0.60027 0.82595 Eigenvalues --- 0.94005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-6.70334440D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21227 0.26529 -0.68682 0.20927 Iteration 1 RMS(Cart)= 0.00650413 RMS(Int)= 0.00002627 Iteration 2 RMS(Cart)= 0.00002738 RMS(Int)= 0.00001241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63511 0.00002 0.00023 0.00011 0.00034 2.63545 R2 2.64492 0.00011 -0.00025 -0.00007 -0.00032 2.64460 R3 2.05820 0.00000 0.00013 -0.00006 0.00007 2.05827 R4 2.66027 0.00008 -0.00028 -0.00011 -0.00038 2.65988 R5 2.05702 0.00003 0.00000 0.00007 0.00006 2.05708 R6 2.65859 -0.00014 0.00029 -0.00008 0.00021 2.65881 R7 2.80922 -0.00006 -0.00022 -0.00030 -0.00052 2.80870 R8 2.65068 0.00006 -0.00006 -0.00003 -0.00009 2.65060 R9 2.83796 0.00014 -0.00184 0.00034 -0.00149 2.83647 R10 2.63604 0.00001 0.00010 0.00012 0.00022 2.63626 R11 2.05914 0.00002 0.00012 0.00003 0.00015 2.05929 R12 2.05663 0.00000 0.00007 -0.00005 0.00003 2.05666 R13 3.17557 -0.00125 -0.00070 -0.00144 -0.00214 3.17343 R14 2.70718 -0.00044 0.00257 0.00023 0.00283 2.71001 R15 2.77231 -0.00051 -0.00075 -0.00030 -0.00105 2.77126 R16 3.47060 -0.00002 0.00022 0.00182 0.00203 3.47263 R17 2.09564 0.00007 -0.00149 0.00027 -0.00122 2.09442 R18 2.09394 0.00012 -0.00069 0.00012 -0.00057 2.09338 R19 2.10560 -0.00006 -0.00099 -0.00026 -0.00125 2.10435 R20 2.09243 0.00008 -0.00123 0.00011 -0.00112 2.09130 A1 2.09636 -0.00002 -0.00005 0.00001 -0.00004 2.09632 A2 2.09325 0.00003 -0.00048 0.00002 -0.00046 2.09279 A3 2.09357 -0.00001 0.00054 -0.00003 0.00050 2.09407 A4 2.10452 -0.00001 0.00017 -0.00008 0.00009 2.10461 A5 2.08709 0.00004 -0.00061 0.00015 -0.00045 2.08664 A6 2.09154 -0.00003 0.00044 -0.00007 0.00036 2.09190 A7 2.07847 0.00001 0.00000 0.00009 0.00009 2.07856 A8 2.06952 0.00015 0.00004 0.00083 0.00086 2.07038 A9 2.13472 -0.00016 0.00002 -0.00091 -0.00089 2.13383 A10 2.09381 0.00004 -0.00032 0.00006 -0.00027 2.09354 A11 2.10059 0.00009 0.00020 -0.00056 -0.00035 2.10023 A12 2.08847 -0.00012 0.00010 0.00051 0.00061 2.08907 A13 2.10262 -0.00001 0.00037 -0.00012 0.00025 2.10287 A14 2.09089 0.00000 -0.00008 0.00017 0.00009 2.09098 A15 2.08968 0.00001 -0.00029 -0.00005 -0.00034 2.08933 A16 2.09046 -0.00002 -0.00017 0.00005 -0.00012 2.09034 A17 2.09624 -0.00001 0.00061 -0.00006 0.00054 2.09679 A18 2.09647 0.00002 -0.00044 0.00001 -0.00042 2.09605 A19 2.06327 -0.00016 -0.00275 -0.00071 -0.00340 2.05987 A20 1.90251 -0.00008 -0.00241 0.00166 -0.00073 1.90178 A21 1.77816 0.00049 0.00274 0.00005 0.00279 1.78096 A22 1.80896 -0.00013 0.00015 -0.00146 -0.00127 1.80769 A23 1.91190 -0.00006 -0.00064 -0.00172 -0.00233 1.90957 A24 1.97466 -0.00003 -0.00020 0.00058 0.00037 1.97503 A25 1.96346 -0.00017 0.00185 -0.00014 0.00171 1.96517 A26 1.79384 -0.00010 -0.00130 0.00042 -0.00092 1.79292 A27 1.91197 0.00028 -0.00304 0.00098 -0.00206 1.90991 A28 1.90008 0.00010 0.00289 -0.00003 0.00286 1.90294 A29 2.02211 -0.00040 -0.00244 -0.00123 -0.00368 2.01843 A30 1.90596 0.00016 0.00204 0.00087 0.00291 1.90887 A31 1.94102 0.00021 -0.00019 0.00075 0.00055 1.94156 A32 1.88659 0.00012 -0.00079 0.00042 -0.00037 1.88622 A33 1.86257 -0.00001 0.00086 -0.00098 -0.00012 1.86246 A34 1.83571 -0.00006 0.00078 0.00027 0.00105 1.83676 D1 0.00392 -0.00001 0.00056 0.00004 0.00060 0.00452 D2 3.13677 -0.00001 0.00085 -0.00013 0.00072 3.13749 D3 -3.13574 0.00000 0.00050 0.00006 0.00056 -3.13519 D4 -0.00290 0.00000 0.00079 -0.00011 0.00067 -0.00222 D5 0.00950 0.00001 -0.00046 -0.00020 -0.00065 0.00885 D6 -3.13739 0.00002 -0.00065 0.00003 -0.00061 -3.13800 D7 -3.13401 0.00001 -0.00040 -0.00021 -0.00061 -3.13463 D8 0.00228 0.00001 -0.00059 0.00002 -0.00057 0.00171 D9 -0.01534 -0.00002 -0.00004 0.00028 0.00024 -0.01510 D10 3.09387 -0.00003 0.00200 0.00041 0.00240 3.09628 D11 3.13503 -0.00001 -0.00032 0.00045 0.00012 3.13515 D12 -0.03895 -0.00003 0.00172 0.00057 0.00229 -0.03666 D13 0.01342 0.00003 -0.00059 -0.00044 -0.00102 0.01241 D14 -3.10077 0.00001 0.00022 -0.00079 -0.00055 -3.10132 D15 -3.09452 0.00004 -0.00271 -0.00061 -0.00330 -3.09782 D16 0.07447 0.00002 -0.00190 -0.00096 -0.00284 0.07164 D17 2.67913 -0.00011 -0.00449 -0.00513 -0.00960 2.66953 D18 -1.46961 -0.00010 -0.00567 -0.00476 -0.01043 -1.48003 D19 0.54854 0.00004 -0.00362 -0.00348 -0.00709 0.54146 D20 -0.49595 -0.00012 -0.00238 -0.00497 -0.00734 -0.50329 D21 1.63850 -0.00011 -0.00356 -0.00461 -0.00816 1.63034 D22 -2.62653 0.00003 -0.00151 -0.00332 -0.00483 -2.63136 D23 -0.00018 -0.00002 0.00070 0.00028 0.00097 0.00079 D24 -3.13988 -0.00003 0.00041 0.00005 0.00045 -3.13943 D25 3.11420 0.00000 -0.00013 0.00062 0.00050 3.11469 D26 -0.02550 0.00000 -0.00042 0.00038 -0.00003 -0.02553 D27 0.75068 0.00022 0.00497 0.00535 0.01034 0.76102 D28 2.74060 0.00004 0.00283 0.00512 0.00797 2.74857 D29 -1.38027 0.00002 0.00806 0.00541 0.01347 -1.36680 D30 -2.36359 0.00019 0.00580 0.00500 0.01082 -2.35277 D31 -0.37367 0.00002 0.00366 0.00477 0.00845 -0.36523 D32 1.78864 -0.00001 0.00888 0.00507 0.01395 1.80259 D33 -0.01137 0.00000 -0.00017 0.00004 -0.00013 -0.01151 D34 3.13552 0.00000 0.00002 -0.00020 -0.00018 3.13534 D35 3.12833 0.00000 0.00012 0.00027 0.00039 3.12872 D36 -0.00796 0.00000 0.00031 0.00004 0.00035 -0.00762 D37 -1.22651 -0.00009 -0.00372 -0.00095 -0.00464 -1.23115 D38 0.67789 -0.00005 -0.00311 -0.00199 -0.00508 0.67282 D39 -1.14838 -0.00004 -0.00052 -0.00322 -0.00372 -1.15211 D40 3.03102 0.00007 0.00075 -0.00331 -0.00255 3.02847 D41 1.01308 -0.00011 -0.00060 -0.00390 -0.00449 1.00859 D42 0.13193 0.00020 0.00358 0.00585 0.00945 0.14139 D43 -2.01274 0.00017 0.00326 0.00523 0.00850 -2.00424 D44 2.30364 0.00019 0.00231 0.00520 0.00752 2.31117 D45 2.10720 0.00025 0.00204 0.00718 0.00923 2.11644 D46 -0.03747 0.00022 0.00172 0.00657 0.00828 -0.02919 D47 -2.00427 0.00024 0.00077 0.00653 0.00730 -1.99697 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.030919 0.001800 NO RMS Displacement 0.006507 0.001200 NO Predicted change in Energy=-1.406269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.224699 -1.210173 -0.152059 2 6 0 -2.830504 -1.233733 -0.126920 3 6 0 -2.095749 -0.037644 -0.023470 4 6 0 -2.786555 1.186631 0.035961 5 6 0 -4.188810 1.201599 0.006929 6 6 0 -4.907673 0.009172 -0.079716 7 1 0 -4.782370 -2.142814 -0.226362 8 1 0 -2.308551 -2.187531 -0.179844 9 1 0 -4.721371 2.151303 0.051056 10 1 0 -5.995728 0.027832 -0.095926 11 8 0 -0.946799 2.443798 -0.844432 12 16 0 0.297344 1.349881 -0.569605 13 8 0 1.075328 1.794733 0.591183 14 6 0 -2.030173 2.481795 0.094412 15 1 0 -2.624709 3.349913 -0.253823 16 1 0 -1.633756 2.697910 1.105992 17 6 0 -0.613840 -0.117153 0.058461 18 1 0 -0.310922 -0.284915 1.116827 19 1 0 -0.227969 -0.993175 -0.496883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394621 0.000000 3 C 2.433883 1.407550 0.000000 4 C 2.801478 2.426237 1.406981 0.000000 5 C 2.417274 2.791730 2.432602 1.402635 0.000000 6 C 1.399460 2.421088 2.812876 2.428771 1.395046 7 H 1.089191 2.155481 3.419187 3.890667 3.404679 8 H 2.151191 1.088562 2.166045 3.414678 3.880266 9 H 3.404035 3.881433 3.419200 2.162020 1.089727 10 H 2.161562 3.407513 3.901201 3.414527 2.157142 11 O 4.957370 4.193734 2.855104 2.395885 3.574704 12 S 5.213165 4.080988 2.819642 3.147029 4.525478 13 O 6.137764 4.994277 3.713641 3.948696 5.329569 14 C 4.302014 3.807186 2.523047 1.500993 2.511229 15 H 4.833705 4.590018 3.436335 2.188597 2.670141 16 H 4.854770 4.290699 2.995393 2.181257 3.158352 17 C 3.778534 2.488920 1.486301 2.533980 3.810797 18 H 4.217087 2.965713 2.132376 3.076114 4.298792 19 H 4.017443 2.639684 2.150759 3.403211 4.556218 6 7 8 9 10 6 C 0.000000 7 H 2.160613 0.000000 8 H 3.404550 2.474660 0.000000 9 H 2.154190 4.303501 4.969959 0.000000 10 H 1.088336 2.490172 4.302342 2.480870 0.000000 11 O 4.711763 6.010876 4.872910 3.890353 5.647020 12 S 5.397192 6.174158 4.410883 5.120058 6.447863 13 O 6.279699 7.105299 5.282380 5.832718 7.320784 14 C 3.797919 5.391150 4.685650 2.711762 4.667311 15 H 4.050035 5.901381 5.546955 2.434257 4.735495 16 H 4.399290 5.926344 5.096691 3.308329 5.253639 17 C 4.297913 4.643390 2.686132 4.692309 5.386054 18 H 4.759025 5.024917 3.048249 5.150057 5.821133 19 H 4.803994 4.705042 2.419881 5.511682 5.871138 11 12 13 14 15 11 O 0.000000 12 S 1.679307 0.000000 13 O 2.563448 1.466486 0.000000 14 C 1.434075 2.671981 3.219156 0.000000 15 H 1.996308 3.555030 4.101572 1.108318 0.000000 16 H 2.083420 2.890321 2.901705 1.107767 1.804492 17 C 2.735789 1.837637 2.606220 2.960037 4.020157 18 H 3.420051 2.426231 2.554002 3.414065 4.521533 19 H 3.528497 2.402323 3.264184 3.958912 4.966473 16 17 18 19 16 H 0.000000 17 C 3.172086 0.000000 18 H 3.263013 1.113572 0.000000 19 H 4.262577 1.106670 1.764249 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.024332 -0.896149 0.092831 2 6 0 1.754891 -1.472671 0.059529 3 6 0 0.607154 -0.669897 -0.079934 4 6 0 0.755493 0.726521 -0.167144 5 6 0 2.035679 1.298451 -0.129674 6 6 0 3.167653 0.492354 -0.007206 7 1 0 3.905383 -1.528306 0.195122 8 1 0 1.654113 -2.553983 0.134196 9 1 0 2.147675 2.380414 -0.195372 10 1 0 4.158294 0.942459 0.015369 11 8 0 -1.446347 1.167190 0.668304 12 16 0 -2.148759 -0.336890 0.414467 13 8 0 -3.020501 -0.263244 -0.762488 14 6 0 -0.452185 1.612548 -0.264363 15 1 0 -0.257275 2.652789 0.064691 16 1 0 -0.885364 1.631319 -1.283751 17 6 0 -0.719615 -1.333844 -0.169090 18 1 0 -0.913714 -1.631035 -1.224574 19 1 0 -0.734591 -2.278854 0.406628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4052932 0.6894250 0.5687168 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2531477970 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000192 -0.000205 -0.000076 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) = -0.786243978082E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164967 -0.000188300 0.000005971 2 6 -0.000239955 -0.000123503 -0.000077642 3 6 -0.000015085 0.000036810 -0.000198178 4 6 -0.000199278 -0.000641842 0.000100293 5 6 -0.000115344 0.000078917 0.000002768 6 6 -0.000056816 0.000221507 -0.000000385 7 1 -0.000039960 0.000040057 -0.000021500 8 1 0.000071389 0.000016450 -0.000000029 9 1 0.000023433 -0.000000265 0.000005051 10 1 0.000001187 -0.000056380 0.000016517 11 8 -0.000128997 -0.000543404 0.000812982 12 16 -0.000830715 0.000474439 -0.000584906 13 8 0.000260416 -0.000130049 -0.000002708 14 6 0.001384069 0.000362787 -0.000802589 15 1 -0.000204519 0.000286024 0.000005533 16 1 -0.000255286 -0.000039390 0.000341878 17 6 -0.000079783 0.000395510 0.000130185 18 1 -0.000153871 0.000081299 0.000194638 19 1 0.000414145 -0.000270664 0.000072121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384069 RMS 0.000338742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725323 RMS 0.000161493 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 DE= -1.80D-05 DEPred=-1.41D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 3.7873D+00 1.2639D-01 Trust test= 1.28D+00 RLast= 4.21D-02 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00464 0.00826 0.01794 0.01916 0.01995 Eigenvalues --- 0.02021 0.02123 0.02153 0.02184 0.02251 Eigenvalues --- 0.02359 0.05443 0.06032 0.06893 0.07551 Eigenvalues --- 0.08152 0.10594 0.11116 0.12652 0.13097 Eigenvalues --- 0.13437 0.15962 0.16000 0.16009 0.16029 Eigenvalues --- 0.19700 0.22002 0.22104 0.22681 0.23952 Eigenvalues --- 0.24847 0.29164 0.33662 0.33685 0.33694 Eigenvalues --- 0.33798 0.36916 0.37373 0.37717 0.38525 Eigenvalues --- 0.39743 0.40111 0.40958 0.42367 0.45372 Eigenvalues --- 0.48453 0.49349 0.52915 0.59310 0.82079 Eigenvalues --- 0.94003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.72581981D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.47548 -1.35802 -0.82680 0.92697 -0.21763 Iteration 1 RMS(Cart)= 0.00973294 RMS(Int)= 0.00006238 Iteration 2 RMS(Cart)= 0.00007033 RMS(Int)= 0.00002212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63545 -0.00004 0.00020 -0.00012 0.00009 2.63554 R2 2.64460 0.00019 -0.00022 0.00037 0.00015 2.64475 R3 2.05827 -0.00001 -0.00005 0.00006 0.00001 2.05828 R4 2.65988 0.00015 -0.00021 0.00006 -0.00016 2.65973 R5 2.05708 0.00002 0.00015 -0.00006 0.00009 2.05717 R6 2.65881 -0.00011 -0.00008 -0.00001 -0.00011 2.65870 R7 2.80870 0.00010 -0.00063 -0.00006 -0.00069 2.80801 R8 2.65060 0.00006 0.00019 -0.00019 0.00000 2.65059 R9 2.83647 0.00056 -0.00032 -0.00003 -0.00035 2.83612 R10 2.63626 -0.00001 0.00016 -0.00013 0.00004 2.63629 R11 2.05929 -0.00001 0.00016 -0.00009 0.00007 2.05936 R12 2.05666 0.00000 -0.00005 0.00005 0.00000 2.05666 R13 3.17343 -0.00069 -0.00388 -0.00129 -0.00517 3.16826 R14 2.71001 -0.00073 0.00189 -0.00030 0.00160 2.71161 R15 2.77126 0.00010 -0.00120 -0.00006 -0.00126 2.77000 R16 3.47263 -0.00003 0.00326 0.00014 0.00341 3.47604 R17 2.09442 0.00033 -0.00016 -0.00021 -0.00036 2.09405 R18 2.09338 0.00021 0.00006 -0.00037 -0.00030 2.09307 R19 2.10435 0.00013 -0.00101 -0.00029 -0.00130 2.10304 R20 2.09130 0.00032 -0.00044 -0.00002 -0.00046 2.09084 A1 2.09632 0.00000 -0.00008 0.00008 0.00000 2.09632 A2 2.09279 0.00006 -0.00013 0.00000 -0.00013 2.09266 A3 2.09407 -0.00005 0.00021 -0.00007 0.00013 2.09421 A4 2.10461 -0.00003 0.00009 -0.00014 -0.00007 2.10454 A5 2.08664 0.00009 -0.00003 0.00017 0.00014 2.08678 A6 2.09190 -0.00006 -0.00006 -0.00002 -0.00008 2.09183 A7 2.07856 0.00000 0.00015 -0.00007 0.00009 2.07865 A8 2.07038 0.00015 0.00102 0.00057 0.00163 2.07202 A9 2.13383 -0.00014 -0.00114 -0.00050 -0.00168 2.13215 A10 2.09354 0.00009 -0.00026 0.00033 0.00008 2.09362 A11 2.10023 -0.00005 0.00039 -0.00075 -0.00040 2.09983 A12 2.08907 -0.00004 -0.00012 0.00040 0.00032 2.08939 A13 2.10287 -0.00006 0.00016 -0.00024 -0.00009 2.10278 A14 2.09098 0.00001 0.00015 -0.00002 0.00013 2.09112 A15 2.08933 0.00005 -0.00031 0.00026 -0.00004 2.08929 A16 2.09034 0.00001 -0.00005 0.00004 -0.00001 2.09033 A17 2.09679 -0.00006 0.00019 -0.00006 0.00013 2.09691 A18 2.09605 0.00005 -0.00013 0.00002 -0.00012 2.09593 A19 2.05987 0.00024 -0.00092 0.00146 0.00044 2.06031 A20 1.90178 -0.00005 0.00193 0.00021 0.00214 1.90392 A21 1.78096 0.00006 0.00315 -0.00030 0.00276 1.78371 A22 1.80769 -0.00003 -0.00231 0.00035 -0.00199 1.80571 A23 1.90957 -0.00009 -0.00156 -0.00068 -0.00231 1.90726 A24 1.97503 0.00000 0.00013 -0.00020 -0.00005 1.97498 A25 1.96517 -0.00023 0.00011 -0.00005 0.00007 1.96524 A26 1.79292 0.00007 -0.00062 0.00074 0.00016 1.79308 A27 1.90991 0.00032 0.00009 -0.00016 -0.00005 1.90986 A28 1.90294 -0.00004 0.00175 0.00040 0.00216 1.90510 A29 2.01843 -0.00007 -0.00377 -0.00078 -0.00461 2.01382 A30 1.90887 0.00001 0.00296 0.00039 0.00337 1.91224 A31 1.94156 0.00011 0.00130 0.00026 0.00156 1.94312 A32 1.88622 0.00010 0.00021 0.00043 0.00065 1.88687 A33 1.86246 -0.00010 -0.00144 0.00017 -0.00124 1.86122 A34 1.83676 -0.00005 0.00108 -0.00046 0.00061 1.83737 D1 0.00452 0.00000 0.00041 -0.00019 0.00022 0.00474 D2 3.13749 0.00000 0.00023 0.00035 0.00059 3.13807 D3 -3.13519 -0.00001 0.00046 -0.00052 -0.00006 -3.13524 D4 -0.00222 0.00000 0.00029 0.00002 0.00031 -0.00192 D5 0.00885 0.00001 -0.00043 0.00013 -0.00031 0.00855 D6 -3.13800 0.00001 0.00005 -0.00025 -0.00020 -3.13820 D7 -3.13463 0.00001 -0.00049 0.00046 -0.00003 -3.13465 D8 0.00171 0.00002 0.00000 0.00009 0.00008 0.00179 D9 -0.01510 0.00000 0.00003 0.00021 0.00024 -0.01486 D10 3.09628 0.00001 0.00161 0.00043 0.00204 3.09832 D11 3.13515 -0.00001 0.00021 -0.00034 -0.00013 3.13502 D12 -0.03666 0.00001 0.00178 -0.00011 0.00168 -0.03498 D13 0.01241 0.00000 -0.00045 -0.00016 -0.00061 0.01180 D14 -3.10132 0.00000 -0.00083 0.00067 -0.00015 -3.10147 D15 -3.09782 -0.00002 -0.00212 -0.00041 -0.00254 -3.10037 D16 0.07164 -0.00002 -0.00250 0.00042 -0.00208 0.06956 D17 2.66953 -0.00012 -0.00968 -0.00595 -0.01561 2.65392 D18 -1.48003 -0.00003 -0.00978 -0.00563 -0.01541 -1.49545 D19 0.54146 -0.00002 -0.00593 -0.00580 -0.01172 0.52974 D20 -0.50329 -0.00011 -0.00802 -0.00571 -0.01371 -0.51699 D21 1.63034 -0.00001 -0.00813 -0.00539 -0.01351 1.61682 D22 -2.63136 0.00000 -0.00428 -0.00556 -0.00982 -2.64118 D23 0.00079 0.00000 0.00043 0.00010 0.00053 0.00132 D24 -3.13943 0.00000 -0.00028 0.00057 0.00030 -3.13914 D25 3.11469 0.00000 0.00083 -0.00075 0.00006 3.11476 D26 -0.02553 -0.00001 0.00011 -0.00027 -0.00017 -0.02570 D27 0.76102 0.00003 0.00808 0.00203 0.01008 0.77111 D28 2.74857 0.00006 0.00643 0.00240 0.00881 2.75738 D29 -1.36680 -0.00017 0.00900 0.00275 0.01174 -1.35506 D30 -2.35277 0.00003 0.00770 0.00286 0.01055 -2.34222 D31 -0.36523 0.00006 0.00605 0.00323 0.00928 -0.35595 D32 1.80259 -0.00017 0.00862 0.00358 0.01220 1.81479 D33 -0.01151 -0.00001 0.00001 -0.00008 -0.00007 -0.01158 D34 3.13534 -0.00001 -0.00047 0.00029 -0.00018 3.13517 D35 3.12872 0.00000 0.00073 -0.00055 0.00017 3.12889 D36 -0.00762 0.00000 0.00024 -0.00018 0.00006 -0.00755 D37 -1.23115 -0.00002 -0.00843 -0.00502 -0.01348 -1.24462 D38 0.67282 -0.00004 -0.00902 -0.00468 -0.01374 0.65908 D39 -1.15211 -0.00004 0.00059 0.00029 0.00087 -1.15124 D40 3.02847 -0.00004 0.00148 0.00044 0.00192 3.03039 D41 1.00859 -0.00017 -0.00027 -0.00032 -0.00060 1.00799 D42 0.14139 0.00030 0.01219 0.00724 0.01943 0.16082 D43 -2.00424 0.00026 0.01078 0.00694 0.01774 -1.98650 D44 2.31117 0.00032 0.01013 0.00718 0.01733 2.32849 D45 2.11644 0.00027 0.01458 0.00749 0.02206 2.13849 D46 -0.02919 0.00022 0.01317 0.00718 0.02036 -0.00883 D47 -1.99697 0.00029 0.01252 0.00743 0.01995 -1.97702 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.053776 0.001800 NO RMS Displacement 0.009744 0.001200 NO Predicted change in Energy=-8.910712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.225270 -1.210287 -0.156217 2 6 0 -2.831138 -1.234204 -0.125935 3 6 0 -2.096613 -0.038406 -0.018683 4 6 0 -2.787296 1.185928 0.039591 5 6 0 -4.189415 1.201426 0.004933 6 6 0 -4.908252 0.009245 -0.085560 7 1 0 -4.782758 -2.142802 -0.233490 8 1 0 -2.309048 -2.188022 -0.178131 9 1 0 -4.721961 2.151234 0.047898 10 1 0 -5.996228 0.028332 -0.105962 11 8 0 -0.952066 2.444848 -0.843837 12 16 0 0.289306 1.348454 -0.583432 13 8 0 1.088108 1.792148 0.562726 14 6 0 -2.030376 2.480369 0.102197 15 1 0 -2.625966 3.350392 -0.238791 16 1 0 -1.627356 2.689351 1.112492 17 6 0 -0.615113 -0.115663 0.066127 18 1 0 -0.309974 -0.268833 1.125343 19 1 0 -0.226089 -0.996084 -0.479487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394666 0.000000 3 C 2.433804 1.407467 0.000000 4 C 2.801420 2.426182 1.406923 0.000000 5 C 2.417357 2.791833 2.432604 1.402633 0.000000 6 C 1.399541 2.421197 2.812838 2.428723 1.395066 7 H 1.089196 2.155444 3.419064 3.890614 3.404814 8 H 2.151361 1.088610 2.165965 3.414625 3.880418 9 H 3.404143 3.881574 3.419270 2.162132 1.089765 10 H 2.161711 3.407667 3.901163 3.414449 2.157086 11 O 4.954463 4.193056 2.856119 2.394451 3.570286 12 S 5.206828 4.076345 2.816900 3.143255 4.519594 13 O 6.145200 4.999355 3.719060 3.957263 5.339694 14 C 4.301776 3.806746 2.522543 1.500808 2.511295 15 H 4.833672 4.590572 3.436948 2.188248 2.668676 16 H 4.854478 4.286849 2.990052 2.181022 3.163029 17 C 3.779005 2.489737 1.485935 2.532434 3.809738 18 H 4.225905 2.975551 2.134003 3.071207 4.297329 19 H 4.017939 2.639693 2.151359 3.404467 4.557594 6 7 8 9 10 6 C 0.000000 7 H 2.160773 0.000000 8 H 3.404763 2.474742 0.000000 9 H 2.154212 4.303675 4.970149 0.000000 10 H 1.088335 2.490501 4.302642 2.480754 0.000000 11 O 4.707287 6.007766 4.873197 3.885037 5.641594 12 S 5.390358 6.167427 4.407082 5.114277 6.440391 13 O 6.289304 7.112303 5.285006 5.843876 7.331167 14 C 3.797877 5.390918 4.685095 2.712178 4.667311 15 H 4.049144 5.901437 5.547806 2.431741 4.734173 16 H 4.402564 5.926037 5.091088 3.316551 5.258583 17 C 4.297633 4.644171 2.687703 4.690987 5.385792 18 H 4.763168 5.036266 3.062455 5.146187 5.825625 19 H 4.805050 4.705178 2.418728 5.513312 5.872261 11 12 13 14 15 11 O 0.000000 12 S 1.676572 0.000000 13 O 2.562566 1.465819 0.000000 14 C 1.434921 2.670626 3.226558 0.000000 15 H 1.997006 3.553216 4.106690 1.108125 0.000000 16 H 2.083992 2.889248 2.912209 1.107607 1.805592 17 C 2.738210 1.839439 2.605247 2.956967 4.018712 18 H 3.413798 2.427893 2.553197 3.400694 4.508156 19 H 3.535507 2.402768 3.253854 3.959739 4.970835 16 17 18 19 16 H 0.000000 17 C 3.160319 0.000000 18 H 3.238288 1.112883 0.000000 19 H 4.252103 1.106425 1.763920 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.023202 -0.897158 0.098410 2 6 0 1.753910 -1.473610 0.057251 3 6 0 0.607127 -0.670599 -0.087757 4 6 0 0.755982 0.725841 -0.172782 5 6 0 2.035865 1.297834 -0.126958 6 6 0 3.167119 0.491557 0.001072 7 1 0 3.903555 -1.529584 0.205002 8 1 0 1.652492 -2.555013 0.130416 9 1 0 2.148303 2.379907 -0.190703 10 1 0 4.157562 0.941738 0.029953 11 8 0 -1.443883 1.170335 0.661734 12 16 0 -2.143091 -0.334222 0.420256 13 8 0 -3.031473 -0.268652 -0.743834 14 6 0 -0.451318 1.611395 -0.275964 15 1 0 -0.256316 2.653403 0.046733 16 1 0 -0.885798 1.621729 -1.294745 17 6 0 -0.720176 -1.331848 -0.182732 18 1 0 -0.920189 -1.615914 -1.239998 19 1 0 -0.737563 -2.282653 0.382815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4081355 0.6896094 0.5687242 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2670041732 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000483 -0.000312 0.000151 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786556865104E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191552 -0.000143884 0.000004711 2 6 -0.000259437 -0.000175970 -0.000096436 3 6 0.000017463 -0.000116682 -0.000192403 4 6 -0.000478360 -0.000605727 0.000210897 5 6 -0.000161463 0.000046495 0.000034704 6 6 -0.000013432 0.000190631 0.000008695 7 1 -0.000052963 0.000051833 -0.000014542 8 1 0.000057429 0.000033332 0.000015841 9 1 0.000039607 -0.000013145 -0.000002757 10 1 0.000003557 -0.000073953 0.000010405 11 8 -0.000972479 -0.000107514 0.001037930 12 16 -0.000132905 -0.000543937 -0.000894829 13 8 0.000556205 0.000098631 0.000454181 14 6 0.001512117 0.000284594 -0.001090497 15 1 -0.000168543 0.000379048 0.000087497 16 1 -0.000278987 0.000082642 0.000316304 17 6 -0.000074990 0.000920955 -0.000371052 18 1 -0.000189062 0.000065268 0.000346835 19 1 0.000404693 -0.000372618 0.000134515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512117 RMS 0.000419015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871695 RMS 0.000193906 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 DE= -3.13D-05 DEPred=-8.91D-06 R= 3.51D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 3.7873D+00 2.0236D-01 Trust test= 3.51D+00 RLast= 6.75D-02 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00216 0.00586 0.01799 0.01929 0.01987 Eigenvalues --- 0.02021 0.02123 0.02145 0.02154 0.02219 Eigenvalues --- 0.02307 0.05389 0.05990 0.06938 0.07572 Eigenvalues --- 0.08138 0.10628 0.11148 0.12020 0.12804 Eigenvalues --- 0.13198 0.15920 0.16000 0.16011 0.16031 Eigenvalues --- 0.20276 0.22003 0.22627 0.23787 0.24147 Eigenvalues --- 0.24953 0.32187 0.33665 0.33686 0.33694 Eigenvalues --- 0.33831 0.36863 0.37446 0.37734 0.38572 Eigenvalues --- 0.39970 0.40150 0.40953 0.42345 0.45307 Eigenvalues --- 0.47544 0.48555 0.52491 0.59053 0.81191 Eigenvalues --- 1.17322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.23573728D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.91770 -4.07639 0.87066 0.57944 -0.29141 Iteration 1 RMS(Cart)= 0.02780413 RMS(Int)= 0.00048461 Iteration 2 RMS(Cart)= 0.00058214 RMS(Int)= 0.00012149 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63554 -0.00007 0.00000 -0.00013 -0.00011 2.63543 R2 2.64475 0.00014 0.00069 -0.00030 0.00044 2.64519 R3 2.05828 -0.00002 -0.00001 0.00001 0.00000 2.05828 R4 2.65973 0.00017 -0.00021 -0.00003 -0.00028 2.65945 R5 2.05717 0.00000 0.00012 -0.00008 0.00004 2.05722 R6 2.65870 0.00000 -0.00033 0.00001 -0.00038 2.65831 R7 2.80801 0.00018 -0.00144 -0.00032 -0.00182 2.80619 R8 2.65059 0.00007 -0.00027 0.00026 -0.00003 2.65056 R9 2.83612 0.00068 0.00024 0.00009 0.00037 2.83649 R10 2.63629 -0.00002 -0.00002 -0.00005 -0.00004 2.63625 R11 2.05936 -0.00003 -0.00002 -0.00001 -0.00003 2.05932 R12 2.05666 -0.00001 -0.00001 -0.00001 -0.00002 2.05663 R13 3.16826 0.00029 -0.01105 -0.00087 -0.01191 3.15636 R14 2.71161 -0.00087 0.00176 -0.00024 0.00162 2.71323 R15 2.77000 0.00069 -0.00208 -0.00001 -0.00209 2.76791 R16 3.47604 -0.00022 0.00759 -0.00068 0.00683 3.48286 R17 2.09405 0.00036 -0.00015 -0.00054 -0.00069 2.09336 R18 2.09307 0.00020 -0.00069 -0.00021 -0.00090 2.09217 R19 2.10304 0.00027 -0.00240 -0.00009 -0.00249 2.10056 R20 2.09084 0.00037 -0.00036 -0.00022 -0.00058 2.09026 A1 2.09632 0.00003 0.00012 0.00023 0.00036 2.09668 A2 2.09266 0.00006 -0.00005 0.00009 0.00004 2.09270 A3 2.09421 -0.00009 -0.00007 -0.00032 -0.00040 2.09381 A4 2.10454 -0.00004 -0.00041 -0.00017 -0.00066 2.10388 A5 2.08678 0.00009 0.00076 0.00007 0.00086 2.08765 A6 2.09183 -0.00005 -0.00034 0.00010 -0.00020 2.09163 A7 2.07865 -0.00003 0.00015 0.00002 0.00024 2.07890 A8 2.07202 0.00010 0.00401 0.00104 0.00534 2.07735 A9 2.13215 -0.00008 -0.00409 -0.00107 -0.00552 2.12663 A10 2.09362 0.00008 0.00067 0.00008 0.00077 2.09439 A11 2.09983 -0.00020 -0.00213 -0.00156 -0.00396 2.09587 A12 2.08939 0.00012 0.00143 0.00146 0.00313 2.09252 A13 2.10278 -0.00008 -0.00066 -0.00026 -0.00098 2.10180 A14 2.09112 0.00001 0.00037 0.00005 0.00045 2.09157 A15 2.08929 0.00007 0.00029 0.00021 0.00053 2.08982 A16 2.09033 0.00004 0.00015 0.00010 0.00026 2.09059 A17 2.09691 -0.00009 -0.00012 -0.00027 -0.00040 2.09652 A18 2.09593 0.00006 -0.00003 0.00018 0.00013 2.09607 A19 2.06031 0.00047 0.00330 0.00129 0.00435 2.06466 A20 1.90392 -0.00004 0.00601 -0.00035 0.00578 1.90970 A21 1.78371 -0.00037 0.00294 -0.00009 0.00220 1.78592 A22 1.80571 0.00009 -0.00415 -0.00054 -0.00463 1.80108 A23 1.90726 -0.00004 -0.00569 -0.00033 -0.00625 1.90100 A24 1.97498 0.00006 0.00021 0.00019 0.00050 1.97547 A25 1.96524 -0.00016 -0.00050 0.00038 -0.00015 1.96510 A26 1.79308 0.00010 0.00217 -0.00055 0.00169 1.79477 A27 1.90986 0.00022 0.00113 -0.00016 0.00105 1.91091 A28 1.90510 -0.00015 0.00293 0.00037 0.00326 1.90836 A29 2.01382 0.00028 -0.00861 -0.00113 -0.01023 2.00359 A30 1.91224 -0.00016 0.00599 0.00013 0.00626 1.91850 A31 1.94312 -0.00001 0.00346 0.00050 0.00407 1.94719 A32 1.88687 0.00004 0.00211 0.00045 0.00265 1.88952 A33 1.86122 -0.00015 -0.00283 0.00097 -0.00163 1.85959 A34 1.83737 -0.00003 0.00043 -0.00091 -0.00054 1.83683 D1 0.00474 0.00000 0.00001 0.00053 0.00055 0.00530 D2 3.13807 0.00001 0.00103 -0.00060 0.00042 3.13850 D3 -3.13524 -0.00001 -0.00084 0.00105 0.00022 -3.13503 D4 -0.00192 0.00000 0.00018 -0.00008 0.00009 -0.00183 D5 0.00855 0.00000 -0.00042 0.00011 -0.00030 0.00825 D6 -3.13820 0.00000 -0.00047 0.00063 0.00015 -3.13805 D7 -3.13465 0.00001 0.00043 -0.00040 0.00004 -3.13461 D8 0.00179 0.00001 0.00038 0.00011 0.00049 0.00228 D9 -0.01486 0.00002 0.00093 -0.00071 0.00019 -0.01467 D10 3.09832 0.00003 0.00368 -0.00106 0.00261 3.10093 D11 3.13502 0.00001 -0.00009 0.00042 0.00032 3.13533 D12 -0.03498 0.00002 0.00265 0.00008 0.00273 -0.03225 D13 0.01180 -0.00003 -0.00147 0.00025 -0.00118 0.01062 D14 -3.10147 -0.00002 -0.00007 0.00121 0.00121 -3.10026 D15 -3.10037 -0.00004 -0.00445 0.00057 -0.00385 -3.10422 D16 0.06956 -0.00004 -0.00305 0.00154 -0.00146 0.06809 D17 2.65392 -0.00012 -0.03554 -0.01014 -0.04553 2.60839 D18 -1.49545 0.00001 -0.03424 -0.01026 -0.04452 -1.53997 D19 0.52974 -0.00013 -0.02804 -0.01099 -0.03892 0.49081 D20 -0.51699 -0.00011 -0.03262 -0.01048 -0.04295 -0.55994 D21 1.61682 0.00002 -0.03133 -0.01060 -0.04194 1.57489 D22 -2.64118 -0.00012 -0.02513 -0.01133 -0.03634 -2.67751 D23 0.00132 0.00003 0.00108 0.00039 0.00145 0.00278 D24 -3.13914 0.00001 0.00122 -0.00064 0.00058 -3.13856 D25 3.11476 0.00001 -0.00036 -0.00062 -0.00105 3.11371 D26 -0.02570 0.00000 -0.00022 -0.00165 -0.00192 -0.02763 D27 0.77111 -0.00009 0.02125 0.00346 0.02469 0.79580 D28 2.75738 0.00005 0.02051 0.00269 0.02316 2.78055 D29 -1.35506 -0.00023 0.02416 0.00365 0.02785 -1.32721 D30 -2.34222 -0.00008 0.02265 0.00445 0.02712 -2.31511 D31 -0.35595 0.00006 0.02192 0.00368 0.02559 -0.33036 D32 1.81479 -0.00022 0.02557 0.00463 0.03028 1.84507 D33 -0.01158 -0.00001 -0.00012 -0.00057 -0.00070 -0.01228 D34 3.13517 -0.00001 -0.00007 -0.00109 -0.00115 3.13401 D35 3.12889 0.00000 -0.00026 0.00046 0.00017 3.12905 D36 -0.00755 0.00000 -0.00021 -0.00006 -0.00028 -0.00783 D37 -1.24462 0.00001 -0.02815 -0.00798 -0.03611 -1.28073 D38 0.65908 -0.00006 -0.02939 -0.00875 -0.03827 0.62081 D39 -1.15124 -0.00004 -0.00007 0.00103 0.00109 -1.15015 D40 3.03039 -0.00015 0.00117 0.00127 0.00253 3.03292 D41 1.00799 -0.00013 -0.00374 0.00118 -0.00250 1.00549 D42 0.16082 0.00034 0.04455 0.01274 0.05728 0.21811 D43 -1.98650 0.00032 0.04108 0.01301 0.05420 -1.93231 D44 2.32849 0.00041 0.04097 0.01337 0.05438 2.38288 D45 2.13849 0.00020 0.05069 0.01214 0.06275 2.20124 D46 -0.00883 0.00018 0.04722 0.01241 0.05966 0.05082 D47 -1.97702 0.00027 0.04711 0.01278 0.05984 -1.91718 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.153043 0.001800 NO RMS Displacement 0.027898 0.001200 NO Predicted change in Energy=-2.546479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.226256 -1.210663 -0.169174 2 6 0 -2.832519 -1.235083 -0.126282 3 6 0 -2.099588 -0.039565 -0.007549 4 6 0 -2.790902 1.184235 0.049520 5 6 0 -4.192578 1.200831 0.000966 6 6 0 -4.910096 0.008770 -0.100552 7 1 0 -4.783277 -2.142701 -0.255054 8 1 0 -2.309371 -2.188407 -0.177358 9 1 0 -4.725339 2.150562 0.042511 10 1 0 -5.997843 0.027404 -0.130709 11 8 0 -0.966120 2.444457 -0.841568 12 16 0 0.269246 1.341932 -0.622209 13 8 0 1.125024 1.782760 0.481739 14 6 0 -2.029576 2.475771 0.122562 15 1 0 -2.626231 3.352477 -0.197630 16 1 0 -1.609911 2.665751 1.129301 17 6 0 -0.619266 -0.108445 0.087573 18 1 0 -0.312741 -0.218750 1.150333 19 1 0 -0.220163 -1.003907 -0.424638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394610 0.000000 3 C 2.433169 1.407320 0.000000 4 C 2.800644 2.426054 1.406719 0.000000 5 C 2.417723 2.792781 2.432954 1.402615 0.000000 6 C 1.399773 2.421602 2.812462 2.428008 1.395044 7 H 1.089194 2.155414 3.418571 3.889837 3.404949 8 H 2.151859 1.088632 2.165725 3.414390 3.881392 9 H 3.404663 3.882506 3.419610 2.162379 1.089748 10 H 2.161669 3.407810 3.900775 3.413973 2.157139 11 O 4.943733 4.187373 2.854943 2.389984 3.559002 12 S 5.189462 4.062991 2.810287 3.136971 4.507341 13 O 6.166074 5.013902 3.736093 3.984912 5.370910 14 C 4.301198 3.804875 2.519672 1.501005 2.513729 15 H 4.835611 4.592750 3.437940 2.188487 2.668794 16 H 4.853646 4.276420 2.975054 2.180724 3.176366 17 C 3.780367 2.492696 1.484972 2.527542 3.806607 18 H 4.247421 3.001993 2.136731 3.053103 4.288285 19 H 4.019551 2.639482 2.153173 3.409031 4.563123 6 7 8 9 10 6 C 0.000000 7 H 2.160737 0.000000 8 H 3.405475 2.475548 0.000000 9 H 2.154501 4.303953 4.971106 0.000000 10 H 1.088324 2.489978 4.303118 2.481344 0.000000 11 O 4.694318 5.996391 4.869181 3.872944 5.627228 12 S 5.373549 6.148614 4.394366 5.103098 6.422301 13 O 6.317340 7.131629 5.291469 5.878346 7.361495 14 C 3.799114 5.390338 4.682178 2.716488 4.669667 15 H 4.050412 5.903654 5.549974 2.430745 4.735858 16 H 4.411724 5.925192 5.075377 3.339524 5.272802 17 C 4.296551 4.646996 2.693118 4.686680 5.384718 18 H 4.769921 5.065806 3.103038 5.129516 5.832842 19 H 4.808952 4.706126 2.414328 5.519557 5.876358 11 12 13 14 15 11 O 0.000000 12 S 1.670272 0.000000 13 O 2.561615 1.464714 0.000000 14 C 1.435780 2.669242 3.249735 0.000000 15 H 1.998781 3.550541 4.122799 1.107760 0.000000 16 H 2.085130 2.889899 2.945994 1.107130 1.806998 17 C 2.738781 1.843052 2.602801 2.944209 4.010889 18 H 3.389284 2.432354 2.553474 3.356230 4.463508 19 H 3.552675 2.404479 3.224369 3.959995 4.981845 16 17 18 19 16 H 0.000000 17 C 3.124538 0.000000 18 H 3.162822 1.111568 0.000000 19 H 4.220488 1.106117 1.762264 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.018763 -0.902217 0.114225 2 6 0 1.749490 -1.476690 0.052050 3 6 0 0.606870 -0.670967 -0.108507 4 6 0 0.759573 0.725190 -0.187790 5 6 0 2.039094 1.295724 -0.119636 6 6 0 3.166599 0.486761 0.023401 7 1 0 3.896513 -1.536178 0.232508 8 1 0 1.644502 -2.558074 0.120647 9 1 0 2.154105 2.377787 -0.178475 10 1 0 4.157452 0.934660 0.068621 11 8 0 -1.435060 1.177115 0.643701 12 16 0 -2.128800 -0.327967 0.435710 13 8 0 -3.062893 -0.282028 -0.691564 14 6 0 -0.448133 1.608697 -0.305603 15 1 0 -0.254104 2.655652 -0.000036 16 1 0 -0.884905 1.598579 -1.322886 17 6 0 -0.723122 -1.321477 -0.222960 18 1 0 -0.936037 -1.563623 -1.286735 19 1 0 -0.747903 -2.292154 0.306822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4168390 0.6896949 0.5686569 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3019639079 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000849 -0.000831 0.000695 Ang= 0.16 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) = -0.787215104177E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124319 -0.000083919 -0.000004777 2 6 -0.000122658 -0.000213547 -0.000074892 3 6 -0.000000820 -0.000508679 -0.000164630 4 6 -0.000920531 -0.000151392 0.000396604 5 6 -0.000056407 0.000017304 0.000139258 6 6 0.000017554 0.000102580 0.000025641 7 1 -0.000053336 0.000034650 -0.000008836 8 1 0.000020074 0.000036117 0.000012840 9 1 0.000060985 -0.000024689 -0.000025950 10 1 -0.000004819 -0.000059523 -0.000016113 11 8 -0.002424276 0.001368525 0.001004017 12 16 0.001263101 -0.002741379 -0.001057241 13 8 0.001077575 0.000494727 0.001068252 14 6 0.001109210 -0.000129084 -0.001293370 15 1 -0.000066230 0.000488013 0.000160015 16 1 -0.000255734 0.000314226 0.000308992 17 6 0.000085166 0.001391771 -0.001359975 18 1 -0.000192614 0.000129394 0.000628511 19 1 0.000339441 -0.000465095 0.000261654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741379 RMS 0.000738361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002560362 RMS 0.000383556 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 DE= -6.58D-05 DEPred=-2.55D-05 R= 2.58D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 3.7873D+00 5.8788D-01 Trust test= 2.58D+00 RLast= 1.96D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00126 0.00575 0.01802 0.01946 0.01981 Eigenvalues --- 0.02027 0.02118 0.02124 0.02153 0.02209 Eigenvalues --- 0.02301 0.05289 0.05893 0.06962 0.07532 Eigenvalues --- 0.08114 0.10599 0.11159 0.11571 0.12774 Eigenvalues --- 0.13256 0.15890 0.16000 0.16013 0.16032 Eigenvalues --- 0.20407 0.22003 0.22624 0.23833 0.24440 Eigenvalues --- 0.25341 0.33483 0.33667 0.33688 0.33699 Eigenvalues --- 0.34044 0.36574 0.37481 0.37667 0.38402 Eigenvalues --- 0.40153 0.40225 0.40842 0.42178 0.42477 Eigenvalues --- 0.45395 0.48488 0.52542 0.59396 0.82019 Eigenvalues --- 1.50950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.49836333D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.51390 -3.31901 1.16395 0.90666 -0.26549 Iteration 1 RMS(Cart)= 0.02803315 RMS(Int)= 0.00050178 Iteration 2 RMS(Cart)= 0.00061632 RMS(Int)= 0.00009137 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63543 -0.00003 -0.00043 0.00020 -0.00022 2.63521 R2 2.64519 0.00011 0.00038 0.00036 0.00077 2.64596 R3 2.05828 0.00000 -0.00004 0.00011 0.00008 2.05835 R4 2.65945 0.00015 -0.00006 -0.00013 -0.00021 2.65924 R5 2.05722 -0.00002 -0.00014 0.00002 -0.00012 2.05710 R6 2.65831 0.00044 -0.00036 0.00059 0.00023 2.65854 R7 2.80619 0.00043 -0.00140 0.00016 -0.00129 2.80490 R8 2.65056 -0.00006 0.00001 -0.00065 -0.00065 2.64990 R9 2.83649 0.00066 0.00140 -0.00029 0.00119 2.83768 R10 2.63625 0.00002 -0.00021 0.00007 -0.00012 2.63613 R11 2.05932 -0.00005 -0.00022 -0.00005 -0.00027 2.05905 R12 2.05663 0.00000 -0.00004 0.00007 0.00003 2.05667 R13 3.15636 0.00256 -0.00798 0.00030 -0.00767 3.14868 R14 2.71323 -0.00074 -0.00085 0.00015 -0.00066 2.71257 R15 2.76791 0.00158 -0.00053 -0.00001 -0.00054 2.76737 R16 3.48286 -0.00053 0.00392 -0.00102 0.00281 3.48568 R17 2.09336 0.00038 -0.00016 0.00003 -0.00013 2.09324 R18 2.09217 0.00024 -0.00078 0.00012 -0.00067 2.09151 R19 2.10056 0.00053 -0.00110 0.00040 -0.00070 2.09986 R20 2.09026 0.00038 0.00007 -0.00003 0.00005 2.09031 A1 2.09668 0.00006 0.00055 0.00002 0.00057 2.09725 A2 2.09270 0.00004 0.00039 -0.00012 0.00027 2.09296 A3 2.09381 -0.00009 -0.00093 0.00010 -0.00084 2.09297 A4 2.10388 -0.00005 -0.00084 -0.00033 -0.00122 2.10266 A5 2.08765 0.00006 0.00107 0.00011 0.00120 2.08885 A6 2.09163 -0.00001 -0.00023 0.00024 0.00003 2.09166 A7 2.07890 -0.00006 0.00017 0.00022 0.00045 2.07935 A8 2.07735 -0.00001 0.00451 0.00110 0.00582 2.08317 A9 2.12663 0.00007 -0.00468 -0.00132 -0.00626 2.12037 A10 2.09439 0.00004 0.00099 0.00005 0.00103 2.09542 A11 2.09587 -0.00030 -0.00478 -0.00059 -0.00550 2.09037 A12 2.09252 0.00026 0.00372 0.00051 0.00436 2.09687 A13 2.10180 -0.00006 -0.00129 -0.00009 -0.00140 2.10040 A14 2.09157 -0.00001 0.00037 -0.00012 0.00026 2.09183 A15 2.08982 0.00007 0.00092 0.00021 0.00114 2.09096 A16 2.09059 0.00008 0.00042 0.00013 0.00057 2.09117 A17 2.09652 -0.00010 -0.00092 0.00009 -0.00084 2.09567 A18 2.09607 0.00002 0.00050 -0.00023 0.00027 2.09634 A19 2.06466 0.00058 0.00763 0.00061 0.00803 2.07269 A20 1.90970 -0.00002 0.00477 0.00035 0.00524 1.91494 A21 1.78592 -0.00090 -0.00238 0.00074 -0.00215 1.78377 A22 1.80108 0.00033 -0.00292 0.00025 -0.00257 1.79850 A23 1.90100 0.00005 -0.00377 -0.00030 -0.00408 1.89692 A24 1.97547 0.00020 0.00049 0.00005 0.00060 1.97608 A25 1.96510 -0.00006 -0.00055 0.00031 -0.00029 1.96481 A26 1.79477 0.00009 0.00256 -0.00056 0.00202 1.79679 A27 1.91091 0.00005 0.00128 0.00034 0.00162 1.91253 A28 1.90836 -0.00031 0.00024 0.00010 0.00033 1.90870 A29 2.00359 0.00076 -0.00579 -0.00182 -0.00804 1.99555 A30 1.91850 -0.00041 0.00243 0.00002 0.00254 1.92105 A31 1.94719 -0.00014 0.00294 0.00143 0.00457 1.95177 A32 1.88952 -0.00011 0.00264 -0.00005 0.00271 1.89223 A33 1.85959 -0.00018 0.00004 0.00115 0.00134 1.86093 A34 1.83683 0.00002 -0.00211 -0.00065 -0.00279 1.83403 D1 0.00530 -0.00001 0.00037 -0.00067 -0.00029 0.00501 D2 3.13850 0.00002 -0.00053 0.00081 0.00028 3.13877 D3 -3.13503 -0.00002 0.00038 -0.00111 -0.00072 -3.13575 D4 -0.00183 0.00000 -0.00052 0.00037 -0.00015 -0.00198 D5 0.00825 -0.00002 0.00020 0.00043 0.00063 0.00888 D6 -3.13805 -0.00002 0.00067 -0.00041 0.00026 -3.13779 D7 -3.13461 0.00000 0.00019 0.00087 0.00106 -3.13355 D8 0.00228 0.00000 0.00066 0.00003 0.00069 0.00296 D9 -0.01467 0.00005 -0.00024 0.00002 -0.00021 -0.01489 D10 3.10093 0.00005 -0.00023 -0.00010 -0.00033 3.10060 D11 3.13533 0.00002 0.00066 -0.00145 -0.00079 3.13454 D12 -0.03225 0.00002 0.00067 -0.00158 -0.00090 -0.03316 D13 0.01062 -0.00007 -0.00044 0.00085 0.00040 0.01102 D14 -3.10026 -0.00006 0.00249 0.00190 0.00436 -3.09590 D15 -3.10422 -0.00006 -0.00058 0.00094 0.00033 -3.10389 D16 0.06809 -0.00005 0.00235 0.00199 0.00428 0.07238 D17 2.60839 -0.00008 -0.03668 -0.00966 -0.04636 2.56202 D18 -1.53997 0.00001 -0.03554 -0.01103 -0.04662 -1.58659 D19 0.49081 -0.00030 -0.03478 -0.01096 -0.04572 0.44509 D20 -0.55994 -0.00009 -0.03660 -0.00977 -0.04637 -0.60631 D21 1.57489 0.00001 -0.03546 -0.01113 -0.04663 1.52826 D22 -2.67751 -0.00031 -0.03470 -0.01106 -0.04573 -2.72324 D23 0.00278 0.00005 0.00102 -0.00109 -0.00006 0.00271 D24 -3.13856 0.00004 0.00029 0.00044 0.00074 -3.13782 D25 3.11371 0.00002 -0.00205 -0.00216 -0.00421 3.10950 D26 -0.02763 0.00002 -0.00277 -0.00063 -0.00340 -0.03103 D27 0.79580 -0.00024 0.01414 0.00262 0.01673 0.81252 D28 2.78055 0.00002 0.01523 0.00177 0.01701 2.79756 D29 -1.32721 -0.00029 0.01550 0.00219 0.01772 -1.30950 D30 -2.31511 -0.00022 0.01711 0.00368 0.02075 -2.29436 D31 -0.33036 0.00003 0.01820 0.00283 0.02103 -0.30933 D32 1.84507 -0.00028 0.01847 0.00326 0.02173 1.86680 D33 -0.01228 0.00000 -0.00089 0.00044 -0.00045 -0.01273 D34 3.13401 0.00000 -0.00135 0.00128 -0.00007 3.13394 D35 3.12905 0.00001 -0.00017 -0.00108 -0.00125 3.12780 D36 -0.00783 0.00000 -0.00063 -0.00024 -0.00087 -0.00871 D37 -1.28073 -0.00005 -0.02989 -0.00946 -0.03929 -1.32002 D38 0.62081 -0.00009 -0.03249 -0.00872 -0.04129 0.57952 D39 -1.15015 0.00006 0.00349 0.00229 0.00591 -1.14424 D40 3.03292 -0.00024 0.00330 0.00268 0.00604 3.03896 D41 1.00549 0.00005 0.00119 0.00270 0.00394 1.00943 D42 0.21811 0.00026 0.04784 0.01188 0.05967 0.27777 D43 -1.93231 0.00035 0.04669 0.01317 0.05988 -1.87243 D44 2.38288 0.00046 0.04788 0.01338 0.06119 2.44406 D45 2.20124 0.00003 0.05116 0.01260 0.06371 2.26495 D46 0.05082 0.00012 0.05001 0.01388 0.06392 0.11475 D47 -1.91718 0.00023 0.05120 0.01410 0.06523 -1.85195 Item Value Threshold Converged? Maximum Force 0.002560 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.154330 0.001800 NO RMS Displacement 0.028129 0.001200 NO Predicted change in Energy=-2.955335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.226477 -1.211180 -0.183378 2 6 0 -2.833224 -1.235778 -0.129963 3 6 0 -2.102859 -0.040124 0.001262 4 6 0 -2.795697 1.182887 0.059741 5 6 0 -4.196622 1.200032 0.000802 6 6 0 -4.911844 0.007745 -0.112663 7 1 0 -4.782982 -2.142567 -0.279562 8 1 0 -2.308480 -2.188048 -0.182957 9 1 0 -4.729672 2.149416 0.042822 10 1 0 -5.999376 0.024949 -0.150923 11 8 0 -0.977387 2.442449 -0.836776 12 16 0 0.251715 1.331556 -0.659339 13 8 0 1.163478 1.768473 0.400071 14 6 0 -2.028557 2.471261 0.140299 15 1 0 -2.624830 3.354268 -0.162587 16 1 0 -1.597040 2.646763 1.144265 17 6 0 -0.623618 -0.099062 0.108422 18 1 0 -0.320935 -0.164170 1.175616 19 1 0 -0.213100 -1.011441 -0.363370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394494 0.000000 3 C 2.432122 1.407210 0.000000 4 C 2.799606 2.426383 1.406841 0.000000 5 C 2.418420 2.794481 2.433481 1.402269 0.000000 6 C 1.400181 2.422253 2.811702 2.426676 1.394978 7 H 1.089234 2.155506 3.417922 3.888839 3.405200 8 H 2.152436 1.088568 2.165593 3.414599 3.883031 9 H 3.405581 3.884058 3.419936 2.162110 1.089605 10 H 2.161536 3.407989 3.900030 3.413027 2.157257 11 O 4.932800 4.180080 2.851695 2.386733 3.550861 12 S 5.171677 4.048245 2.803911 3.134629 4.498976 13 O 6.186303 5.027930 3.754867 4.016690 5.404925 14 C 4.300697 3.802982 2.516329 1.501634 2.517140 15 H 4.838287 4.594890 3.438197 2.189411 2.671696 16 H 4.853896 4.269184 2.963389 2.180804 3.187220 17 C 3.781871 2.496259 1.484288 2.522636 3.803365 18 H 4.265718 3.027288 2.137697 3.030543 4.273428 19 H 4.022373 2.640048 2.155830 3.415247 4.570742 6 7 8 9 10 6 C 0.000000 7 H 2.160625 0.000000 8 H 3.406457 2.476805 0.000000 9 H 2.155022 4.304404 4.972599 0.000000 10 H 1.088340 2.488832 4.303613 2.482548 0.000000 11 O 4.683169 5.984598 4.862179 3.865127 5.615610 12 S 5.358514 6.128779 4.378259 5.096679 6.406391 13 O 6.346069 7.149721 5.296080 5.916245 7.392559 14 C 3.800822 5.389857 4.678890 2.721968 4.672971 15 H 4.053658 5.906480 5.551375 2.433972 4.740471 16 H 4.419527 5.925808 5.063898 3.357665 5.285072 17 C 4.295249 4.650458 2.699542 4.681841 5.383438 18 H 4.771338 5.093276 3.145177 5.106159 5.834394 19 H 4.814539 4.708534 2.409890 5.527697 5.882196 11 12 13 14 15 11 O 0.000000 12 S 1.666211 0.000000 13 O 2.562681 1.464431 0.000000 14 C 1.435432 2.671702 3.278792 0.000000 15 H 2.000004 3.551428 4.145191 1.107693 0.000000 16 H 2.085723 2.898388 2.990932 1.106777 1.806870 17 C 2.734561 1.844541 2.601241 2.929408 4.000473 18 H 3.357843 2.435607 2.557354 3.306562 4.413403 19 H 3.568978 2.406924 3.194641 3.959644 4.991611 16 17 18 19 16 H 0.000000 17 C 3.091937 0.000000 18 H 3.087195 1.111197 0.000000 19 H 4.191743 1.106142 1.760106 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.012738 -0.910145 0.130309 2 6 0 1.742916 -1.480600 0.048188 3 6 0 0.606317 -0.669770 -0.127705 4 6 0 0.765435 0.726089 -0.201594 5 6 0 2.045074 1.292782 -0.113606 6 6 0 3.166944 0.478848 0.044135 7 1 0 3.886868 -1.546730 0.261031 8 1 0 1.632339 -2.561567 0.113486 9 1 0 2.164101 2.374515 -0.167691 10 1 0 4.159012 0.922243 0.104853 11 8 0 -1.426341 1.183212 0.625239 12 16 0 -2.115647 -0.323492 0.449289 13 8 0 -3.094570 -0.294893 -0.639494 14 6 0 -0.442808 1.608467 -0.329898 15 1 0 -0.249624 2.658925 -0.036295 16 1 0 -0.879266 1.586041 -1.346734 17 6 0 -0.727542 -1.306336 -0.264512 18 1 0 -0.949355 -1.500339 -1.335922 19 1 0 -0.760885 -2.299774 0.220791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4241245 0.6894186 0.5684244 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3035017303 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000238 -0.000735 0.001000 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787899202634E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139564 0.000096706 -0.000005908 2 6 0.000129882 -0.000051931 -0.000078027 3 6 -0.000076531 -0.000724821 -0.000104242 4 6 -0.000668867 0.000253444 0.000397504 5 6 0.000036979 0.000029744 0.000115447 6 6 0.000024526 -0.000205496 0.000009667 7 1 -0.000021554 0.000023322 0.000012496 8 1 -0.000013127 0.000016698 0.000026249 9 1 0.000006883 -0.000007844 -0.000004373 10 1 -0.000003476 -0.000025925 -0.000014176 11 8 -0.003071893 0.002701441 0.000529365 12 16 0.002171327 -0.003873016 -0.000702633 13 8 0.001104347 0.000571520 0.001020214 14 6 0.000392483 -0.000549688 -0.000933250 15 1 0.000046305 0.000450036 0.000096549 16 1 -0.000156730 0.000381260 0.000289425 17 6 0.000195833 0.001020324 -0.001593992 18 1 -0.000148324 0.000226461 0.000649738 19 1 0.000191499 -0.000332233 0.000289947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003873016 RMS 0.000910753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003978526 RMS 0.000480261 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 DE= -6.84D-05 DEPred=-2.96D-06 R= 2.31D+01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 3.7873D+00 6.1626D-01 Trust test= 2.31D+01 RLast= 2.05D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00082 0.00559 0.01763 0.01931 0.01958 Eigenvalues --- 0.02025 0.02099 0.02126 0.02153 0.02201 Eigenvalues --- 0.02298 0.05283 0.05733 0.06964 0.07484 Eigenvalues --- 0.07819 0.10455 0.11209 0.11653 0.12739 Eigenvalues --- 0.13290 0.15880 0.16000 0.16011 0.16033 Eigenvalues --- 0.20441 0.22004 0.22594 0.23817 0.24449 Eigenvalues --- 0.24913 0.30806 0.33653 0.33685 0.33697 Eigenvalues --- 0.33805 0.35404 0.37103 0.37519 0.37805 Eigenvalues --- 0.39323 0.40144 0.40745 0.41095 0.42465 Eigenvalues --- 0.45504 0.48479 0.52617 0.59454 0.83789 Eigenvalues --- 1.34442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.45145802D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.01403 -5.47086 2.83927 0.69519 -1.07763 Iteration 1 RMS(Cart)= 0.03114061 RMS(Int)= 0.00065941 Iteration 2 RMS(Cart)= 0.00078614 RMS(Int)= 0.00016466 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00016465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63521 0.00010 -0.00001 0.00039 0.00035 2.63556 R2 2.64596 -0.00011 0.00096 -0.00126 -0.00037 2.64559 R3 2.05835 -0.00001 0.00032 -0.00026 0.00006 2.05841 R4 2.65924 0.00000 -0.00041 -0.00087 -0.00125 2.65799 R5 2.05710 -0.00002 -0.00036 -0.00002 -0.00038 2.05672 R6 2.65854 0.00066 0.00183 -0.00032 0.00162 2.66016 R7 2.80490 0.00046 -0.00025 -0.00061 -0.00079 2.80411 R8 2.64990 -0.00001 -0.00199 0.00103 -0.00093 2.64898 R9 2.83768 0.00042 0.00092 0.00038 0.00126 2.83894 R10 2.63613 0.00014 -0.00002 0.00056 0.00051 2.63663 R11 2.05905 -0.00001 -0.00055 0.00031 -0.00024 2.05882 R12 2.05667 0.00000 0.00017 -0.00010 0.00007 2.05673 R13 3.14868 0.00398 0.00184 0.00164 0.00344 3.15212 R14 2.71257 -0.00038 -0.00232 -0.00019 -0.00274 2.70983 R15 2.76737 0.00160 0.00190 -0.00031 0.00159 2.76897 R16 3.48568 -0.00055 -0.00479 0.00055 -0.00410 3.48158 R17 2.09324 0.00031 -0.00015 0.00076 0.00061 2.09385 R18 2.09151 0.00026 -0.00051 0.00046 -0.00005 2.09145 R19 2.09986 0.00057 0.00215 0.00018 0.00233 2.10219 R20 2.09031 0.00022 0.00018 -0.00021 -0.00002 2.09028 A1 2.09725 0.00006 0.00078 0.00006 0.00083 2.09808 A2 2.09296 0.00000 0.00017 0.00003 0.00021 2.09317 A3 2.09297 -0.00006 -0.00095 -0.00009 -0.00104 2.09193 A4 2.10266 0.00000 -0.00199 0.00022 -0.00168 2.10098 A5 2.08885 0.00000 0.00105 0.00000 0.00101 2.08986 A6 2.09166 0.00000 0.00095 -0.00025 0.00066 2.09231 A7 2.07935 -0.00006 0.00088 0.00028 0.00108 2.08042 A8 2.08317 -0.00009 0.00597 0.00131 0.00693 2.09010 A9 2.12037 0.00015 -0.00692 -0.00161 -0.00810 2.11226 A10 2.09542 -0.00008 0.00095 -0.00055 0.00035 2.09577 A11 2.09037 -0.00014 -0.00737 0.00020 -0.00683 2.08354 A12 2.09687 0.00022 0.00621 0.00040 0.00630 2.10318 A13 2.10040 0.00000 -0.00158 0.00003 -0.00147 2.09892 A14 2.09183 0.00000 -0.00017 0.00066 0.00045 2.09228 A15 2.09096 0.00000 0.00175 -0.00069 0.00102 2.09198 A16 2.09117 0.00008 0.00094 -0.00008 0.00084 2.09200 A17 2.09567 -0.00007 -0.00093 -0.00007 -0.00099 2.09468 A18 2.09634 -0.00001 -0.00002 0.00016 0.00015 2.09648 A19 2.07269 0.00024 0.01003 -0.00012 0.01013 2.08282 A20 1.91494 -0.00001 0.00164 0.00023 0.00177 1.91671 A21 1.78377 -0.00089 -0.00782 0.00082 -0.00616 1.77761 A22 1.79850 0.00038 0.00149 -0.00157 -0.00017 1.79834 A23 1.89692 0.00011 -0.00034 0.00009 0.00008 1.89700 A24 1.97608 0.00030 0.00098 0.00014 0.00099 1.97707 A25 1.96481 -0.00003 0.00137 -0.00042 0.00090 1.96571 A26 1.79679 -0.00006 0.00100 -0.00084 0.00011 1.79690 A27 1.91253 -0.00001 0.00005 0.00134 0.00126 1.91379 A28 1.90870 -0.00031 -0.00310 -0.00026 -0.00334 1.90536 A29 1.99555 0.00081 -0.00482 -0.00164 -0.00592 1.98962 A30 1.92105 -0.00046 -0.00330 0.00025 -0.00326 1.91779 A31 1.95177 -0.00015 0.00496 0.00110 0.00600 1.95777 A32 1.89223 -0.00018 0.00152 -0.00012 0.00137 1.89361 A33 1.86093 -0.00016 0.00745 0.00021 0.00728 1.86821 A34 1.83403 0.00007 -0.00572 0.00033 -0.00531 1.82873 D1 0.00501 -0.00001 -0.00151 0.00164 0.00011 0.00512 D2 3.13877 0.00000 0.00079 -0.00250 -0.00169 3.13708 D3 -3.13575 -0.00001 -0.00214 0.00313 0.00096 -3.13479 D4 -0.00198 0.00000 0.00016 -0.00102 -0.00085 -0.00283 D5 0.00888 -0.00002 0.00180 0.00035 0.00212 0.01100 D6 -3.13779 -0.00001 -0.00035 0.00223 0.00189 -3.13590 D7 -3.13355 -0.00002 0.00243 -0.00113 0.00128 -3.13227 D8 0.00296 -0.00001 0.00028 0.00075 0.00105 0.00401 D9 -0.01489 0.00005 -0.00077 -0.00227 -0.00296 -0.01784 D10 3.10060 0.00000 -0.00402 -0.00307 -0.00705 3.09355 D11 3.13454 0.00004 -0.00308 0.00188 -0.00115 3.13339 D12 -0.03316 0.00000 -0.00632 0.00108 -0.00525 -0.03841 D13 0.01102 -0.00007 0.00278 0.00092 0.00361 0.01463 D14 -3.09590 -0.00009 0.00950 -0.00052 0.00879 -3.08712 D15 -3.10389 -0.00002 0.00592 0.00170 0.00752 -3.09637 D16 0.07238 -0.00004 0.01265 0.00025 0.01270 0.08508 D17 2.56202 -0.00003 -0.04419 -0.00709 -0.05162 2.51040 D18 -1.58659 -0.00003 -0.04827 -0.00823 -0.05651 -1.64311 D19 0.44509 -0.00031 -0.05429 -0.00700 -0.06150 0.38360 D20 -0.60631 -0.00008 -0.04740 -0.00788 -0.05565 -0.66195 D21 1.52826 -0.00008 -0.05148 -0.00901 -0.06054 1.46772 D22 -2.72324 -0.00036 -0.05751 -0.00778 -0.06552 -2.78876 D23 0.00271 0.00004 -0.00250 0.00105 -0.00141 0.00130 D24 -3.13782 0.00002 0.00141 -0.00351 -0.00210 -3.13991 D25 3.10950 0.00005 -0.00955 0.00250 -0.00691 3.10259 D26 -0.03103 0.00003 -0.00563 -0.00206 -0.00760 -0.03863 D27 0.81252 -0.00016 0.00476 0.00362 0.00836 0.82088 D28 2.79756 0.00001 0.00632 0.00273 0.00910 2.80666 D29 -1.30950 -0.00020 0.00398 0.00214 0.00611 -1.30339 D30 -2.29436 -0.00018 0.01160 0.00219 0.01368 -2.28069 D31 -0.30933 -0.00001 0.01316 0.00130 0.01442 -0.29491 D32 1.86680 -0.00022 0.01082 0.00071 0.01143 1.87823 D33 -0.01273 0.00000 0.00021 -0.00169 -0.00146 -0.01419 D34 3.13394 -0.00001 0.00236 -0.00357 -0.00122 3.13272 D35 3.12780 0.00003 -0.00370 0.00286 -0.00078 3.12703 D36 -0.00871 0.00001 -0.00155 0.00098 -0.00054 -0.00925 D37 -1.32002 -0.00013 -0.03985 -0.00832 -0.04823 -1.36825 D38 0.57952 -0.00011 -0.04114 -0.00963 -0.05059 0.52894 D39 -1.14424 0.00020 0.01144 0.00355 0.01488 -1.12936 D40 3.03896 -0.00017 0.00998 0.00379 0.01364 3.05260 D41 1.00943 0.00023 0.01293 0.00394 0.01687 1.02630 D42 0.27777 0.00010 0.05672 0.01143 0.06811 0.34588 D43 -1.87243 0.00026 0.06327 0.01233 0.07537 -1.79706 D44 2.44406 0.00034 0.06554 0.01190 0.07730 2.52136 D45 2.26495 -0.00009 0.05626 0.01144 0.06782 2.33277 D46 0.11475 0.00008 0.06281 0.01233 0.07508 0.18983 D47 -1.85195 0.00015 0.06508 0.01191 0.07701 -1.77494 Item Value Threshold Converged? Maximum Force 0.003979 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.161738 0.001800 NO RMS Displacement 0.031255 0.001200 NO Predicted change in Energy=-5.279527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.226064 -1.211732 -0.201070 2 6 0 -2.832878 -1.235838 -0.141263 3 6 0 -2.106456 -0.040375 0.005581 4 6 0 -2.801484 1.182103 0.069588 5 6 0 -4.201675 1.198428 0.004939 6 6 0 -4.913637 0.005175 -0.121441 7 1 0 -4.781617 -2.142495 -0.308499 8 1 0 -2.306344 -2.186573 -0.199665 9 1 0 -4.736210 2.146536 0.053201 10 1 0 -6.001116 0.019831 -0.163110 11 8 0 -0.984736 2.441288 -0.829171 12 16 0 0.237269 1.313674 -0.696816 13 8 0 1.205249 1.746474 0.314483 14 6 0 -2.027057 2.466555 0.155324 15 1 0 -2.620852 3.356042 -0.134366 16 1 0 -1.588363 2.633168 1.157663 17 6 0 -0.628485 -0.087216 0.129208 18 1 0 -0.338819 -0.097064 1.203217 19 1 0 -0.204231 -1.020552 -0.286020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394678 0.000000 3 C 2.430539 1.406550 0.000000 4 C 2.798773 2.427320 1.407698 0.000000 5 C 2.419071 2.796539 2.434045 1.401778 0.000000 6 C 1.399985 2.422821 2.810422 2.425457 1.395247 7 H 1.089265 2.155824 3.416729 3.888037 3.405340 8 H 2.153055 1.088369 2.165236 3.415500 3.884891 9 H 3.406298 3.885993 3.420593 2.161843 1.089480 10 H 2.160786 3.408066 3.898777 3.412136 2.157619 11 O 4.923949 4.172541 2.848459 2.386186 3.548118 12 S 5.152163 4.029200 2.796401 3.136671 4.495550 13 O 6.206122 5.040671 3.775665 4.053690 5.443437 14 C 4.300284 3.800661 2.512654 1.502300 2.521850 15 H 4.842077 4.596777 3.437999 2.190943 2.678378 16 H 4.856632 4.266759 2.956949 2.182008 3.196350 17 C 3.783675 2.500367 1.483872 2.517271 3.799475 18 H 4.280792 3.053648 2.135904 2.997682 4.246860 19 H 4.027271 2.641418 2.159684 3.424014 4.581276 6 7 8 9 10 6 C 0.000000 7 H 2.159839 0.000000 8 H 3.407030 2.478057 0.000000 9 H 2.155785 4.304495 4.974337 0.000000 10 H 1.088376 2.486759 4.303591 2.483879 0.000000 11 O 4.676728 5.974819 4.853867 3.865102 5.609916 12 S 5.345564 6.106153 4.355325 5.098203 6.393459 13 O 6.376749 7.166223 5.297594 5.960642 7.425705 14 C 3.803595 5.389441 4.675000 2.729899 4.677714 15 H 4.060214 5.910426 5.551915 2.443936 4.749454 16 H 4.427177 5.929035 5.058432 3.371288 5.295881 17 C 4.293471 4.654489 2.707521 4.676412 5.381642 18 H 4.763835 5.119329 3.194571 5.068858 5.825987 19 H 4.822624 4.712932 2.405398 5.539346 5.890788 11 12 13 14 15 11 O 0.000000 12 S 1.668030 0.000000 13 O 2.566466 1.465274 0.000000 14 C 1.433981 2.680009 3.315366 0.000000 15 H 1.999101 3.557593 4.175071 1.108016 0.000000 16 H 2.085351 2.917719 3.049827 1.106749 1.804970 17 C 2.727405 1.842373 2.599871 2.911775 3.986856 18 H 3.315273 2.435608 2.563714 3.243511 4.349797 19 H 3.590060 2.410868 3.162858 3.959469 5.001762 16 17 18 19 16 H 0.000000 17 C 3.062609 0.000000 18 H 3.002931 1.112429 0.000000 19 H 4.165298 1.106129 1.757490 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004659 -0.921746 0.147283 2 6 0 1.732771 -1.485179 0.047441 3 6 0 0.605273 -0.666549 -0.144850 4 6 0 0.773770 0.729340 -0.213523 5 6 0 2.054959 1.288358 -0.108481 6 6 0 3.168991 0.465998 0.062894 7 1 0 3.873512 -1.563057 0.289809 8 1 0 1.614322 -2.565281 0.109874 9 1 0 2.181443 2.369220 -0.160493 10 1 0 4.163576 0.901926 0.135901 11 8 0 -1.419105 1.191329 0.606081 12 16 0 -2.102973 -0.323158 0.461237 13 8 0 -3.127262 -0.307620 -0.586437 14 6 0 -0.434571 1.611805 -0.347960 15 1 0 -0.242517 2.664182 -0.059311 16 1 0 -0.868428 1.587546 -1.365836 17 6 0 -0.733682 -1.284323 -0.310476 18 1 0 -0.959362 -1.413894 -1.392039 19 1 0 -0.777062 -2.306011 0.111180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4289554 0.6887127 0.5679065 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2463723265 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000708 -0.000628 0.001384 Ang= -0.19 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) = -0.788999251510E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290865 -0.000005377 -0.000017842 2 6 0.000288237 0.000062968 0.000095851 3 6 -0.000186597 -0.000434423 -0.000116147 4 6 -0.000139980 0.000280775 0.000070749 5 6 0.000335981 0.000139215 0.000179325 6 6 -0.000079197 -0.000190965 -0.000006089 7 1 0.000037140 -0.000031796 -0.000011767 8 1 -0.000005661 -0.000047056 -0.000024282 9 1 -0.000025746 -0.000000737 -0.000048045 10 1 -0.000014877 0.000053275 -0.000027188 11 8 -0.002253046 0.002782860 -0.000224421 12 16 0.002153870 -0.002767028 0.000021707 13 8 0.000384060 0.000243300 0.000195750 14 6 -0.000217468 -0.000582216 -0.000160289 15 1 0.000021565 0.000259234 -0.000029938 16 1 -0.000080964 0.000154640 0.000210926 17 6 0.000083713 -0.000070129 -0.000419959 18 1 -0.000037948 0.000195411 0.000271777 19 1 0.000027784 -0.000041951 0.000039882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782860 RMS 0.000688430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003360884 RMS 0.000359619 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 DE= -1.10D-04 DEPred=-5.28D-05 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 3.7873D+00 7.3829D-01 Trust test= 2.08D+00 RLast= 2.46D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00093 0.00529 0.01602 0.01900 0.01959 Eigenvalues --- 0.02019 0.02103 0.02131 0.02153 0.02199 Eigenvalues --- 0.02298 0.05150 0.05552 0.06908 0.07210 Eigenvalues --- 0.07553 0.10316 0.11193 0.11736 0.12673 Eigenvalues --- 0.13186 0.15924 0.16000 0.16007 0.16033 Eigenvalues --- 0.20424 0.21996 0.22505 0.23181 0.24361 Eigenvalues --- 0.24720 0.25844 0.33653 0.33684 0.33697 Eigenvalues --- 0.33791 0.35593 0.36792 0.37431 0.37754 Eigenvalues --- 0.39317 0.40122 0.40604 0.40922 0.42519 Eigenvalues --- 0.45386 0.48481 0.52307 0.58836 0.69975 Eigenvalues --- 0.87061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.97784766D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.15596 -1.49820 -1.02247 4.16442 -2.79971 Iteration 1 RMS(Cart)= 0.01997599 RMS(Int)= 0.00027202 Iteration 2 RMS(Cart)= 0.00032216 RMS(Int)= 0.00005119 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63556 0.00022 0.00086 0.00045 0.00131 2.63687 R2 2.64559 0.00000 -0.00086 0.00021 -0.00065 2.64494 R3 2.05841 0.00001 0.00007 0.00000 0.00007 2.05849 R4 2.65799 -0.00003 -0.00143 -0.00020 -0.00162 2.65637 R5 2.05672 0.00004 -0.00020 0.00014 -0.00006 2.05666 R6 2.66016 0.00047 0.00201 -0.00038 0.00161 2.66178 R7 2.80411 0.00028 0.00008 -0.00026 -0.00015 2.80396 R8 2.64898 -0.00019 -0.00082 -0.00082 -0.00164 2.64734 R9 2.83894 0.00005 -0.00044 0.00000 -0.00048 2.83846 R10 2.63663 0.00020 0.00079 0.00042 0.00121 2.63784 R11 2.05882 0.00001 0.00006 -0.00008 -0.00002 2.05880 R12 2.05673 0.00002 0.00009 0.00001 0.00011 2.05684 R13 3.15212 0.00336 0.00838 0.00276 0.01114 3.16326 R14 2.70983 0.00010 -0.00069 0.00005 -0.00060 2.70923 R15 2.76897 0.00046 0.00135 -0.00032 0.00103 2.77000 R16 3.48158 0.00000 -0.00548 0.00096 -0.00452 3.47706 R17 2.09385 0.00020 0.00067 0.00023 0.00090 2.09475 R18 2.09145 0.00018 0.00056 -0.00019 0.00037 2.09182 R19 2.10219 0.00025 0.00268 -0.00024 0.00244 2.10463 R20 2.09028 0.00003 -0.00055 -0.00017 -0.00072 2.08956 A1 2.09808 -0.00004 0.00027 -0.00018 0.00009 2.09817 A2 2.09317 -0.00003 -0.00027 -0.00039 -0.00066 2.09251 A3 2.09193 0.00007 0.00001 0.00057 0.00058 2.09251 A4 2.10098 0.00001 -0.00081 -0.00031 -0.00111 2.09986 A5 2.08986 -0.00004 -0.00002 -0.00007 -0.00009 2.08977 A6 2.09231 0.00003 0.00081 0.00040 0.00121 2.09352 A7 2.08042 0.00001 0.00102 0.00038 0.00137 2.08179 A8 2.09010 -0.00010 0.00331 0.00148 0.00475 2.09485 A9 2.11226 0.00009 -0.00439 -0.00185 -0.00620 2.10607 A10 2.09577 -0.00009 -0.00079 0.00021 -0.00056 2.09521 A11 2.08354 0.00025 -0.00173 -0.00114 -0.00290 2.08064 A12 2.10318 -0.00016 0.00241 0.00097 0.00340 2.10657 A13 2.09892 0.00009 -0.00014 -0.00016 -0.00031 2.09862 A14 2.09228 -0.00002 0.00019 0.00038 0.00057 2.09286 A15 2.09198 -0.00007 -0.00005 -0.00022 -0.00027 2.09171 A16 2.09200 0.00002 0.00040 0.00010 0.00049 2.09250 A17 2.09468 0.00004 0.00004 0.00038 0.00043 2.09511 A18 2.09648 -0.00006 -0.00044 -0.00049 -0.00092 2.09556 A19 2.08282 -0.00030 0.00426 -0.00229 0.00184 2.08467 A20 1.91671 0.00000 -0.00165 -0.00086 -0.00254 1.91417 A21 1.77761 -0.00031 -0.00168 -0.00097 -0.00274 1.77487 A22 1.79834 0.00025 0.00145 -0.00048 0.00092 1.79926 A23 1.89700 0.00004 0.00355 -0.00207 0.00132 1.89833 A24 1.97707 0.00024 0.00012 0.00056 0.00068 1.97774 A25 1.96571 -0.00012 0.00155 -0.00002 0.00158 1.96729 A26 1.79690 -0.00018 -0.00242 0.00043 -0.00196 1.79495 A27 1.91379 0.00014 -0.00068 0.00134 0.00069 1.91448 A28 1.90536 -0.00012 -0.00239 -0.00016 -0.00256 1.90280 A29 1.98962 0.00030 -0.00303 -0.00126 -0.00426 1.98536 A30 1.91779 -0.00017 -0.00374 0.00094 -0.00279 1.91500 A31 1.95777 -0.00004 0.00416 -0.00007 0.00394 1.96171 A32 1.89361 -0.00011 -0.00115 0.00062 -0.00062 1.89299 A33 1.86821 -0.00010 0.00671 -0.00059 0.00616 1.87438 A34 1.82873 0.00009 -0.00272 0.00050 -0.00224 1.82649 D1 0.00512 -0.00003 0.00009 -0.00118 -0.00108 0.00404 D2 3.13708 0.00000 -0.00099 0.00130 0.00031 3.13739 D3 -3.13479 -0.00003 0.00089 -0.00220 -0.00131 -3.13610 D4 -0.00283 0.00000 -0.00019 0.00028 0.00009 -0.00274 D5 0.01100 -0.00001 0.00179 -0.00051 0.00129 0.01229 D6 -3.13590 -0.00001 0.00132 -0.00108 0.00025 -3.13565 D7 -3.13227 -0.00001 0.00099 0.00052 0.00151 -3.13076 D8 0.00401 -0.00001 0.00053 -0.00005 0.00047 0.00448 D9 -0.01784 0.00004 -0.00294 0.00184 -0.00114 -0.01898 D10 3.09355 -0.00002 -0.00588 0.00191 -0.00396 3.08959 D11 3.13339 0.00001 -0.00186 -0.00064 -0.00252 3.13086 D12 -0.03841 -0.00005 -0.00479 -0.00057 -0.00535 -0.04375 D13 0.01463 -0.00001 0.00394 -0.00083 0.00315 0.01777 D14 -3.08712 -0.00006 0.00660 -0.00191 0.00480 -3.08232 D15 -3.09637 0.00006 0.00673 -0.00097 0.00579 -3.09058 D16 0.08508 0.00001 0.00938 -0.00205 0.00744 0.09252 D17 2.51040 0.00000 -0.02536 -0.00698 -0.03220 2.47820 D18 -1.64311 -0.00005 -0.03176 -0.00635 -0.03807 -1.68118 D19 0.38360 -0.00007 -0.03512 -0.00519 -0.04024 0.34336 D20 -0.66195 -0.00006 -0.02822 -0.00686 -0.03493 -0.69688 D21 1.46772 -0.00012 -0.03462 -0.00623 -0.04079 1.42693 D22 -2.78876 -0.00013 -0.03799 -0.00507 -0.04296 -2.83173 D23 0.00130 -0.00003 -0.00210 -0.00083 -0.00295 -0.00165 D24 -3.13991 0.00001 -0.00264 0.00220 -0.00044 -3.14036 D25 3.10259 0.00003 -0.00494 0.00021 -0.00477 3.09782 D26 -0.03863 0.00007 -0.00548 0.00324 -0.00226 -0.04089 D27 0.82088 0.00011 -0.00152 0.00871 0.00716 0.82804 D28 2.80666 0.00006 -0.00224 0.00826 0.00596 2.81262 D29 -1.30339 -0.00001 -0.00413 0.00848 0.00432 -1.29907 D30 -2.28069 0.00007 0.00124 0.00764 0.00892 -2.27177 D31 -0.29491 0.00001 0.00051 0.00720 0.00772 -0.28719 D32 1.87823 -0.00006 -0.00137 0.00741 0.00607 1.88430 D33 -0.01419 0.00003 -0.00077 0.00151 0.00073 -0.01346 D34 3.13272 0.00004 -0.00031 0.00208 0.00177 3.13449 D35 3.12703 0.00000 -0.00023 -0.00152 -0.00178 3.12525 D36 -0.00925 0.00000 0.00023 -0.00095 -0.00074 -0.00998 D37 -1.36825 -0.00024 -0.03076 -0.00231 -0.03311 -1.40135 D38 0.52894 -0.00010 -0.03057 -0.00359 -0.03418 0.49476 D39 -1.12936 0.00026 0.01612 -0.00433 0.01173 -1.11763 D40 3.05260 0.00005 0.01563 -0.00424 0.01136 3.06397 D41 1.02630 0.00022 0.01988 -0.00485 0.01500 1.04129 D42 0.34588 -0.00003 0.03454 0.00864 0.04330 0.38918 D43 -1.79706 0.00006 0.04233 0.00782 0.05026 -1.74680 D44 2.52136 0.00005 0.04271 0.00725 0.05012 2.57148 D45 2.33277 -0.00006 0.03271 0.00721 0.03992 2.37269 D46 0.18983 0.00004 0.04050 0.00639 0.04687 0.23670 D47 -1.77494 0.00003 0.04088 0.00582 0.04673 -1.72820 Item Value Threshold Converged? Maximum Force 0.003361 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.102360 0.001800 NO RMS Displacement 0.020021 0.001200 NO Predicted change in Energy=-2.612501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.226041 -1.212283 -0.212085 2 6 0 -2.832356 -1.236411 -0.147886 3 6 0 -2.108504 -0.041558 0.008107 4 6 0 -2.804070 1.181410 0.075609 5 6 0 -4.203306 1.197160 0.008964 6 6 0 -4.914178 0.003496 -0.126403 7 1 0 -4.780344 -2.142830 -0.327900 8 1 0 -2.305425 -2.186565 -0.211374 9 1 0 -4.739018 2.144437 0.060224 10 1 0 -6.001583 0.018473 -0.171241 11 8 0 -0.989759 2.443696 -0.825493 12 16 0 0.227623 1.299626 -0.720080 13 8 0 1.227797 1.732183 0.260317 14 6 0 -2.026169 2.463222 0.164893 15 1 0 -2.618940 3.356682 -0.116366 16 1 0 -1.582438 2.625138 1.165998 17 6 0 -0.631277 -0.080463 0.141999 18 1 0 -0.350702 -0.052230 1.219427 19 1 0 -0.198816 -1.025756 -0.234928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395371 0.000000 3 C 2.429618 1.405692 0.000000 4 C 2.799024 2.428293 1.408552 0.000000 5 C 2.419668 2.797566 2.433643 1.400912 0.000000 6 C 1.399640 2.423182 2.809258 2.425046 1.395886 7 H 1.089304 2.156075 3.415696 3.888323 3.406168 8 H 2.153600 1.088338 2.165180 3.416762 3.885884 9 H 3.406592 3.887004 3.420657 2.161408 1.089472 10 H 2.160782 3.408706 3.897670 3.411370 2.157678 11 O 4.920972 4.171031 2.850081 2.386854 3.546415 12 S 5.138372 4.015266 2.790433 3.136599 4.491674 13 O 6.215898 5.046189 3.786908 4.073501 5.463178 14 C 4.300103 3.799349 2.511032 1.502046 2.523322 15 H 4.844314 4.598157 3.438615 2.191560 2.681318 16 H 4.859377 4.266163 2.954441 2.183044 3.201062 17 C 3.785329 2.502997 1.483792 2.513515 3.795973 18 H 4.291061 3.070902 2.134779 2.974761 4.227145 19 H 4.031607 2.643385 2.162088 3.428610 4.586587 6 7 8 9 10 6 C 0.000000 7 H 2.159914 0.000000 8 H 3.407225 2.478047 0.000000 9 H 2.156187 4.304998 4.975311 0.000000 10 H 1.088432 2.487408 4.304113 2.483419 0.000000 11 O 4.673796 5.970960 4.852570 3.864065 5.606080 12 S 5.335778 6.089667 4.339198 5.098049 6.383226 13 O 6.392321 7.173527 5.297427 5.984385 7.442242 14 C 3.804695 5.389253 4.673337 2.733519 4.679070 15 H 4.063506 5.912787 5.552919 2.448562 4.752781 16 H 4.432133 5.932272 5.056911 3.379024 5.302051 17 C 4.292124 4.657136 2.713541 4.672302 5.380343 18 H 4.758117 5.136785 3.228547 5.042461 5.819915 19 H 4.827606 4.716662 2.405376 5.545329 5.896319 11 12 13 14 15 11 O 0.000000 12 S 1.673925 0.000000 13 O 2.569588 1.465821 0.000000 14 C 1.433664 2.686394 3.336438 0.000000 15 H 1.997658 3.563547 4.192645 1.108492 0.000000 16 H 2.085719 2.930971 3.084647 1.106944 1.803871 17 C 2.726890 1.839982 2.599200 2.901135 3.978885 18 H 3.289336 2.433857 2.568205 3.201052 4.306963 19 H 3.607139 2.413426 3.144315 3.958794 5.007677 16 17 18 19 16 H 0.000000 17 C 3.045252 0.000000 18 H 2.947597 1.113720 0.000000 19 H 4.148016 1.105747 1.756693 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999530 -0.928463 0.157972 2 6 0 1.726178 -1.488057 0.046219 3 6 0 0.604675 -0.664949 -0.155508 4 6 0 0.777781 0.731419 -0.220391 5 6 0 2.059385 1.285428 -0.105856 6 6 0 3.169256 0.458356 0.074793 7 1 0 3.864476 -1.573147 0.309084 8 1 0 1.603683 -2.567706 0.108128 9 1 0 2.190613 2.365842 -0.155194 10 1 0 4.164457 0.891405 0.156805 11 8 0 -1.415938 1.199502 0.595431 12 16 0 -2.093925 -0.325674 0.468167 13 8 0 -3.144947 -0.314829 -0.553531 14 6 0 -0.429612 1.614128 -0.358843 15 1 0 -0.237865 2.667827 -0.073002 16 1 0 -0.862536 1.589642 -1.377324 17 6 0 -0.737336 -1.270576 -0.339522 18 1 0 -0.965402 -1.355752 -1.426308 19 1 0 -0.786673 -2.308431 0.038762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4283451 0.6886850 0.5678246 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1953693609 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000657 -0.000359 0.000750 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) = -0.789495740884E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118569 0.000017861 -0.000012824 2 6 0.000059322 0.000053142 -0.000001237 3 6 -0.000059441 -0.000130764 -0.000034140 4 6 0.000154850 -0.000131697 0.000027305 5 6 0.000034237 0.000105197 -0.000063980 6 6 -0.000026267 -0.000105395 0.000003125 7 1 0.000025856 0.000007847 0.000013404 8 1 0.000010374 -0.000016985 0.000032721 9 1 -0.000037945 0.000001411 0.000002349 10 1 0.000003877 0.000014898 0.000007134 11 8 -0.001050837 0.001464659 -0.000083634 12 16 0.001397044 -0.000831669 0.000128659 13 8 -0.000123876 0.000004588 -0.000304944 14 6 0.000057672 -0.000035172 -0.000156195 15 1 -0.000034046 0.000084015 -0.000004737 16 1 -0.000076080 -0.000065810 0.000057463 17 6 -0.000220371 -0.000450577 0.000691678 18 1 -0.000007338 -0.000005719 -0.000107864 19 1 0.000011539 0.000020170 -0.000194282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464659 RMS 0.000349748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001551874 RMS 0.000181801 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 DE= -4.96D-05 DEPred=-2.61D-05 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 3.7873D+00 4.7772D-01 Trust test= 1.90D+00 RLast= 1.59D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00113 0.00511 0.01688 0.01913 0.01960 Eigenvalues --- 0.02019 0.02109 0.02136 0.02153 0.02200 Eigenvalues --- 0.02301 0.04898 0.05766 0.06897 0.07179 Eigenvalues --- 0.07577 0.10225 0.11204 0.11601 0.12559 Eigenvalues --- 0.13176 0.15864 0.16000 0.16012 0.16032 Eigenvalues --- 0.18767 0.21994 0.22550 0.22820 0.24421 Eigenvalues --- 0.24855 0.25944 0.33653 0.33684 0.33696 Eigenvalues --- 0.33788 0.35500 0.36078 0.37351 0.37726 Eigenvalues --- 0.39259 0.39455 0.40235 0.40902 0.42146 Eigenvalues --- 0.44434 0.48127 0.48488 0.54625 0.60102 Eigenvalues --- 0.88733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.47036959D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32061 -0.20065 -0.57227 0.71579 -0.26347 Iteration 1 RMS(Cart)= 0.00614385 RMS(Int)= 0.00003789 Iteration 2 RMS(Cart)= 0.00003330 RMS(Int)= 0.00002541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63687 0.00007 0.00053 -0.00004 0.00050 2.63737 R2 2.64494 -0.00005 -0.00049 0.00002 -0.00046 2.64448 R3 2.05849 -0.00002 0.00000 -0.00008 -0.00009 2.05840 R4 2.65637 -0.00003 -0.00065 0.00001 -0.00064 2.65573 R5 2.05666 0.00002 0.00000 0.00001 0.00002 2.05668 R6 2.66178 0.00014 0.00051 0.00002 0.00050 2.66228 R7 2.80396 0.00007 -0.00004 -0.00007 -0.00012 2.80384 R8 2.64734 0.00006 -0.00035 0.00009 -0.00026 2.64708 R9 2.83846 0.00015 -0.00044 0.00041 -0.00003 2.83842 R10 2.63784 0.00007 0.00049 -0.00002 0.00048 2.63832 R11 2.05880 0.00002 0.00008 -0.00002 0.00006 2.05886 R12 2.05684 0.00000 0.00002 -0.00004 -0.00001 2.05682 R13 3.16326 0.00155 0.00432 0.00071 0.00504 3.16830 R14 2.70923 -0.00004 0.00020 -0.00044 -0.00020 2.70903 R15 2.77000 -0.00029 0.00021 -0.00043 -0.00022 2.76978 R16 3.47706 0.00053 -0.00141 0.00189 0.00045 3.47752 R17 2.09475 0.00009 0.00024 0.00032 0.00056 2.09530 R18 2.09182 0.00001 0.00018 -0.00015 0.00002 2.09185 R19 2.10463 -0.00011 0.00072 -0.00048 0.00025 2.10487 R20 2.08956 0.00005 -0.00041 0.00014 -0.00027 2.08929 A1 2.09817 0.00000 -0.00004 -0.00001 -0.00004 2.09813 A2 2.09251 -0.00002 -0.00030 -0.00007 -0.00037 2.09214 A3 2.09251 0.00002 0.00033 0.00007 0.00041 2.09292 A4 2.09986 0.00004 -0.00018 0.00000 -0.00019 2.09968 A5 2.08977 -0.00001 -0.00022 0.00007 -0.00014 2.08963 A6 2.09352 -0.00002 0.00040 -0.00008 0.00032 2.09385 A7 2.08179 -0.00001 0.00043 0.00001 0.00045 2.08225 A8 2.09485 -0.00005 0.00113 0.00009 0.00126 2.09610 A9 2.10607 0.00007 -0.00158 -0.00009 -0.00171 2.10435 A10 2.09521 -0.00004 -0.00040 0.00001 -0.00038 2.09483 A11 2.08064 0.00023 -0.00031 0.00067 0.00032 2.08096 A12 2.10657 -0.00018 0.00070 -0.00066 0.00008 2.10665 A13 2.09862 0.00002 0.00010 -0.00006 0.00003 2.09865 A14 2.09286 0.00002 0.00024 0.00019 0.00044 2.09329 A15 2.09171 -0.00004 -0.00034 -0.00013 -0.00046 2.09124 A16 2.09250 0.00000 0.00007 0.00005 0.00012 2.09262 A17 2.09511 0.00001 0.00029 0.00003 0.00032 2.09543 A18 2.09556 -0.00002 -0.00036 -0.00008 -0.00044 2.09512 A19 2.08467 -0.00021 -0.00068 0.00183 0.00109 2.08576 A20 1.91417 -0.00001 -0.00145 0.00078 -0.00067 1.91349 A21 1.77487 -0.00005 -0.00007 0.00032 0.00015 1.77501 A22 1.79926 0.00017 0.00022 0.00065 0.00088 1.80014 A23 1.89833 0.00001 0.00063 0.00128 0.00185 1.90018 A24 1.97774 0.00010 0.00019 -0.00036 -0.00016 1.97759 A25 1.96729 -0.00018 0.00071 -0.00081 -0.00009 1.96720 A26 1.79495 -0.00010 -0.00108 0.00032 -0.00074 1.79420 A27 1.91448 0.00017 -0.00008 -0.00011 -0.00018 1.91430 A28 1.90280 0.00001 -0.00051 -0.00020 -0.00072 1.90208 A29 1.98536 -0.00004 -0.00114 -0.00058 -0.00178 1.98358 A30 1.91500 0.00005 -0.00079 0.00096 0.00021 1.91520 A31 1.96171 0.00000 0.00099 -0.00008 0.00089 1.96259 A32 1.89299 0.00001 -0.00056 0.00053 -0.00005 1.89294 A33 1.87438 -0.00006 0.00181 -0.00133 0.00054 1.87492 A34 1.82649 0.00005 -0.00023 0.00059 0.00034 1.82683 D1 0.00404 0.00000 -0.00006 0.00027 0.00022 0.00425 D2 3.13739 -0.00003 -0.00012 -0.00049 -0.00061 3.13678 D3 -3.13610 0.00002 0.00008 0.00043 0.00052 -3.13558 D4 -0.00274 -0.00001 0.00002 -0.00033 -0.00031 -0.00305 D5 0.01229 0.00001 0.00031 -0.00019 0.00012 0.01241 D6 -3.13565 0.00001 0.00023 -0.00002 0.00021 -3.13545 D7 -3.13076 -0.00001 0.00017 -0.00035 -0.00018 -3.13094 D8 0.00448 -0.00001 0.00009 -0.00018 -0.00009 0.00439 D9 -0.01898 -0.00001 -0.00057 0.00022 -0.00037 -0.01935 D10 3.08959 -0.00004 -0.00128 0.00067 -0.00061 3.08898 D11 3.13086 0.00002 -0.00051 0.00098 0.00046 3.13133 D12 -0.04375 0.00000 -0.00122 0.00143 0.00023 -0.04353 D13 0.01777 0.00002 0.00095 -0.00078 0.00019 0.01796 D14 -3.08232 0.00001 0.00094 -0.00129 -0.00031 -3.08263 D15 -3.09058 0.00004 0.00160 -0.00124 0.00037 -3.09021 D16 0.09252 0.00003 0.00159 -0.00175 -0.00013 0.09239 D17 2.47820 0.00001 -0.00754 -0.00124 -0.00872 2.46948 D18 -1.68118 0.00003 -0.00963 -0.00024 -0.00986 -1.69104 D19 0.34336 0.00012 -0.00985 0.00105 -0.00877 0.33459 D20 -0.69688 -0.00001 -0.00821 -0.00078 -0.00892 -0.70580 D21 1.42693 0.00000 -0.01030 0.00022 -0.01006 1.41687 D22 -2.83173 0.00010 -0.01052 0.00151 -0.00897 -2.84069 D23 -0.00165 -0.00001 -0.00070 0.00086 0.00015 -0.00149 D24 -3.14036 -0.00001 -0.00058 0.00020 -0.00038 -3.14073 D25 3.09782 0.00001 -0.00073 0.00142 0.00066 3.09848 D26 -0.04089 0.00001 -0.00060 0.00075 0.00013 -0.04076 D27 0.82804 0.00014 0.00224 -0.00007 0.00215 0.83020 D28 2.81262 0.00009 0.00141 0.00091 0.00230 2.81493 D29 -1.29907 0.00004 0.00144 -0.00029 0.00114 -1.29793 D30 -2.27177 0.00013 0.00226 -0.00060 0.00167 -2.27010 D31 -0.28719 0.00007 0.00144 0.00038 0.00182 -0.28537 D32 1.88430 0.00002 0.00146 -0.00083 0.00065 1.88496 D33 -0.01346 0.00000 0.00007 -0.00037 -0.00030 -0.01377 D34 3.13449 -0.00001 0.00015 -0.00055 -0.00040 3.13409 D35 3.12525 0.00000 -0.00005 0.00029 0.00023 3.12548 D36 -0.00998 0.00000 0.00002 0.00012 0.00014 -0.00985 D37 -1.40135 -0.00026 -0.00814 -0.00864 -0.01677 -1.41813 D38 0.49476 -0.00009 -0.00843 -0.00751 -0.01596 0.47880 D39 -1.11763 0.00017 0.00316 0.00598 0.00913 -1.10850 D40 3.06397 0.00010 0.00321 0.00563 0.00885 3.07281 D41 1.04129 0.00007 0.00439 0.00574 0.01012 1.05141 D42 0.38918 0.00001 0.01016 0.00509 0.01529 0.40448 D43 -1.74680 -0.00003 0.01235 0.00386 0.01626 -1.73054 D44 2.57148 -0.00006 0.01199 0.00358 0.01562 2.58710 D45 2.37269 0.00004 0.00865 0.00626 0.01490 2.38759 D46 0.23670 0.00000 0.01084 0.00503 0.01587 0.25257 D47 -1.72820 -0.00003 0.01048 0.00474 0.01523 -1.71297 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.036157 0.001800 NO RMS Displacement 0.006148 0.001200 NO Predicted change in Energy=-6.681524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.226145 -1.212546 -0.214709 2 6 0 -2.832276 -1.236711 -0.148855 3 6 0 -2.109043 -0.042156 0.009216 4 6 0 -2.804501 1.181175 0.076762 5 6 0 -4.203508 1.196820 0.008232 6 6 0 -4.914235 0.002968 -0.128853 7 1 0 -4.779942 -2.143197 -0.331672 8 1 0 -2.305414 -2.186940 -0.211940 9 1 0 -4.739841 2.143764 0.059802 10 1 0 -6.001582 0.018338 -0.174742 11 8 0 -0.989730 2.448057 -0.820881 12 16 0 0.224615 1.295861 -0.727166 13 8 0 1.237534 1.725499 0.241183 14 6 0 -2.026805 2.462900 0.168736 15 1 0 -2.620070 3.357019 -0.110536 16 1 0 -1.583928 2.623161 1.170500 17 6 0 -0.632073 -0.079085 0.145778 18 1 0 -0.352953 -0.040794 1.223409 19 1 0 -0.197610 -1.026705 -0.222483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395634 0.000000 3 C 2.429419 1.405352 0.000000 4 C 2.799273 2.428548 1.408816 0.000000 5 C 2.419764 2.797683 2.433484 1.400772 0.000000 6 C 1.399398 2.423171 2.808950 2.425165 1.396140 7 H 1.089258 2.156048 3.415301 3.888526 3.406395 8 H 2.153755 1.088346 2.165080 3.417109 3.886009 9 H 3.406473 3.887152 3.420804 2.161574 1.089502 10 H 2.160752 3.408860 3.897353 3.411271 2.157630 11 O 4.923600 4.174219 2.853608 2.388336 3.547026 12 S 5.134587 4.011601 2.788997 3.136080 4.489865 13 O 6.220269 5.048779 3.791832 4.081835 5.471628 14 C 4.300352 3.799574 2.511476 1.502029 2.523244 15 H 4.844714 4.598788 3.439459 2.191664 2.681015 16 H 4.859297 4.265874 2.954359 2.182976 3.201174 17 C 3.785768 2.503557 1.483730 2.512461 3.794997 18 H 4.294508 3.075771 2.134975 2.969528 4.223164 19 H 4.032827 2.644047 2.162545 3.429309 4.587430 6 7 8 9 10 6 C 0.000000 7 H 2.159907 0.000000 8 H 3.407132 2.477809 0.000000 9 H 2.156156 4.304985 4.975467 0.000000 10 H 1.088424 2.487824 4.304218 2.482828 0.000000 11 O 4.675371 5.973662 4.856442 3.864133 5.607111 12 S 5.332666 6.085156 4.335482 5.097458 6.379872 13 O 6.399086 7.176698 5.297639 5.994736 7.449309 14 C 3.804875 5.389462 4.673708 2.733913 4.678965 15 H 4.063641 5.913233 5.553807 2.448353 4.752424 16 H 4.432231 5.932048 5.056555 3.379831 5.301929 17 C 4.291743 4.657610 2.714974 4.671424 5.379949 18 H 4.757711 5.141654 3.237015 5.036969 5.819393 19 H 4.828617 4.717652 2.406053 5.546478 5.897498 11 12 13 14 15 11 O 0.000000 12 S 1.676595 0.000000 13 O 2.571143 1.465706 0.000000 14 C 1.433557 2.689518 3.347375 0.000000 15 H 1.997201 3.566628 4.203174 1.108786 0.000000 16 H 2.085505 2.938313 3.103236 1.106957 1.803661 17 C 2.729247 1.840223 2.600203 2.899567 3.978019 18 H 3.283136 2.434127 2.571811 3.191018 4.297018 19 H 3.613793 2.413978 3.138352 3.959337 5.009778 16 17 18 19 16 H 0.000000 17 C 3.042732 0.000000 18 H 2.935090 1.113851 0.000000 19 H 4.145335 1.105603 1.756917 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998430 -0.930724 0.160874 2 6 0 1.724615 -1.489126 0.045224 3 6 0 0.604874 -0.664786 -0.158881 4 6 0 0.779093 0.731797 -0.221866 5 6 0 2.060813 1.284314 -0.103212 6 6 0 3.169582 0.455779 0.079460 7 1 0 3.862133 -1.576673 0.313358 8 1 0 1.601172 -2.568782 0.105237 9 1 0 2.193796 2.364599 -0.151324 10 1 0 4.164831 0.888162 0.164258 11 8 0 -1.417239 1.204921 0.588337 12 16 0 -2.091000 -0.325791 0.470284 13 8 0 -3.151889 -0.320291 -0.541041 14 6 0 -0.427001 1.615770 -0.363354 15 1 0 -0.234359 2.669733 -0.077945 16 1 0 -0.857264 1.591750 -1.382987 17 6 0 -0.737880 -1.267042 -0.347965 18 1 0 -0.967219 -1.340810 -1.435451 19 1 0 -0.789225 -2.308255 0.020270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4268479 0.6884857 0.5674745 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1359316723 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 -0.000080 0.000208 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) = -0.789598468932E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025891 -0.000035978 -0.000009356 2 6 -0.000056783 -0.000019610 0.000043301 3 6 0.000036308 0.000115711 -0.000015705 4 6 0.000107997 -0.000206343 -0.000049327 5 6 -0.000021843 0.000040606 -0.000037187 6 6 -0.000014950 0.000035663 0.000002731 7 1 -0.000004974 0.000000181 0.000000049 8 1 0.000017801 -0.000003874 0.000009249 9 1 -0.000001989 0.000003605 -0.000012641 10 1 -0.000006360 -0.000006141 -0.000001245 11 8 -0.000636105 0.000722817 0.000026617 12 16 0.000776658 -0.000250141 0.000191577 13 8 -0.000246977 -0.000048559 -0.000338893 14 6 0.000262783 0.000072119 -0.000198965 15 1 0.000002593 -0.000008380 0.000008398 16 1 -0.000058018 -0.000121757 0.000035429 17 6 -0.000194468 -0.000221031 0.000738597 18 1 -0.000010257 -0.000070098 -0.000192584 19 1 0.000022693 0.000001212 -0.000200045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776658 RMS 0.000219314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657272 RMS 0.000105335 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 DE= -1.03D-05 DEPred=-6.68D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 3.7873D+00 1.5946D-01 Trust test= 1.54D+00 RLast= 5.32D-02 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00555 0.01664 0.01912 0.01959 Eigenvalues --- 0.02021 0.02107 0.02146 0.02153 0.02200 Eigenvalues --- 0.02302 0.04824 0.05611 0.06702 0.07188 Eigenvalues --- 0.07532 0.10083 0.11110 0.11659 0.12293 Eigenvalues --- 0.13131 0.15488 0.16000 0.16001 0.16029 Eigenvalues --- 0.16630 0.21997 0.22580 0.22991 0.24342 Eigenvalues --- 0.24448 0.26483 0.32541 0.33654 0.33685 Eigenvalues --- 0.33733 0.33807 0.35834 0.37136 0.37477 Eigenvalues --- 0.37829 0.39293 0.40203 0.40641 0.41028 Eigenvalues --- 0.42573 0.45807 0.48485 0.53909 0.60091 Eigenvalues --- 0.88439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.46727532D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82415 -0.64449 -0.53646 0.59577 -0.23897 Iteration 1 RMS(Cart)= 0.00584052 RMS(Int)= 0.00003830 Iteration 2 RMS(Cart)= 0.00002480 RMS(Int)= 0.00003200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63737 -0.00001 0.00047 -0.00016 0.00031 2.63768 R2 2.64448 0.00003 -0.00018 -0.00007 -0.00023 2.64424 R3 2.05840 0.00000 -0.00006 0.00000 -0.00006 2.05834 R4 2.65573 0.00004 -0.00043 0.00009 -0.00034 2.65539 R5 2.05668 0.00001 0.00011 -0.00006 0.00005 2.05672 R6 2.66228 -0.00005 0.00018 -0.00024 -0.00009 2.66219 R7 2.80384 -0.00003 -0.00015 -0.00006 -0.00023 2.80362 R8 2.64708 0.00004 -0.00034 0.00027 -0.00008 2.64700 R9 2.83842 0.00009 -0.00028 0.00041 0.00014 2.83856 R10 2.63832 0.00000 0.00040 -0.00008 0.00033 2.63865 R11 2.05886 0.00000 0.00006 -0.00002 0.00004 2.05890 R12 2.05682 0.00001 -0.00001 0.00001 0.00000 2.05682 R13 3.16830 0.00066 0.00310 0.00128 0.00439 3.17269 R14 2.70903 -0.00023 0.00055 -0.00114 -0.00055 2.70848 R15 2.76978 -0.00041 -0.00069 -0.00025 -0.00094 2.76884 R16 3.47752 0.00033 0.00170 -0.00035 0.00132 3.47884 R17 2.09530 -0.00001 0.00037 -0.00015 0.00022 2.09552 R18 2.09185 -0.00001 -0.00005 0.00002 -0.00004 2.09181 R19 2.10487 -0.00019 -0.00036 -0.00046 -0.00082 2.10406 R20 2.08929 0.00007 -0.00033 0.00040 0.00007 2.08936 A1 2.09813 -0.00001 -0.00018 0.00016 -0.00002 2.09811 A2 2.09214 0.00001 -0.00043 0.00018 -0.00025 2.09189 A3 2.09292 0.00000 0.00061 -0.00034 0.00027 2.09319 A4 2.09968 0.00002 -0.00005 -0.00005 -0.00011 2.09956 A5 2.08963 0.00001 -0.00021 0.00018 -0.00002 2.08961 A6 2.09385 -0.00002 0.00026 -0.00013 0.00013 2.09398 A7 2.08225 -0.00001 0.00034 -0.00012 0.00024 2.08248 A8 2.09610 -0.00004 0.00081 0.00029 0.00117 2.09727 A9 2.10435 0.00005 -0.00113 -0.00017 -0.00138 2.10298 A10 2.09483 0.00001 -0.00029 0.00026 -0.00002 2.09481 A11 2.08096 0.00011 0.00086 -0.00099 -0.00019 2.08077 A12 2.10665 -0.00012 -0.00053 0.00073 0.00026 2.10691 A13 2.09865 0.00000 0.00016 -0.00026 -0.00012 2.09853 A14 2.09329 0.00000 0.00036 0.00003 0.00040 2.09369 A15 2.09124 0.00000 -0.00052 0.00024 -0.00028 2.09096 A16 2.09262 -0.00001 0.00003 0.00003 0.00006 2.09268 A17 2.09543 0.00000 0.00049 -0.00029 0.00020 2.09563 A18 2.09512 0.00001 -0.00052 0.00026 -0.00026 2.09486 A19 2.08576 -0.00015 -0.00046 -0.00099 -0.00151 2.08425 A20 1.91349 -0.00003 -0.00039 -0.00066 -0.00104 1.91246 A21 1.77501 0.00002 0.00131 -0.00028 0.00087 1.77589 A22 1.80014 0.00010 0.00033 0.00057 0.00093 1.80107 A23 1.90018 0.00002 0.00076 -0.00041 0.00030 1.90048 A24 1.97759 0.00004 -0.00022 0.00032 0.00013 1.97771 A25 1.96720 -0.00016 -0.00018 -0.00084 -0.00101 1.96619 A26 1.79420 -0.00009 -0.00052 0.00010 -0.00041 1.79379 A27 1.91430 0.00016 -0.00009 0.00084 0.00077 1.91507 A28 1.90208 0.00005 0.00022 0.00010 0.00032 1.90240 A29 1.98358 -0.00011 -0.00204 -0.00034 -0.00248 1.98110 A30 1.91520 0.00008 0.00144 0.00041 0.00190 1.91710 A31 1.96259 0.00001 0.00039 -0.00024 0.00017 1.96277 A32 1.89294 0.00005 0.00001 0.00106 0.00108 1.89402 A33 1.87492 -0.00004 -0.00072 -0.00077 -0.00141 1.87350 A34 1.82683 0.00002 0.00111 -0.00007 0.00102 1.82785 D1 0.00425 -0.00001 -0.00012 0.00012 0.00001 0.00426 D2 3.13678 -0.00002 0.00022 -0.00019 0.00003 3.13681 D3 -3.13558 0.00000 -0.00032 0.00027 -0.00004 -3.13562 D4 -0.00305 -0.00001 0.00002 -0.00004 -0.00002 -0.00308 D5 0.01241 0.00001 -0.00028 -0.00029 -0.00056 0.01185 D6 -3.13545 0.00000 -0.00040 0.00016 -0.00024 -3.13569 D7 -3.13094 0.00000 -0.00008 -0.00044 -0.00052 -3.13145 D8 0.00439 0.00000 -0.00020 0.00001 -0.00019 0.00420 D9 -0.01935 -0.00001 0.00049 0.00047 0.00095 -0.01841 D10 3.08898 -0.00002 0.00123 0.00059 0.00182 3.09079 D11 3.13133 0.00000 0.00015 0.00079 0.00093 3.13226 D12 -0.04353 -0.00001 0.00088 0.00091 0.00180 -0.04173 D13 0.01796 0.00002 -0.00047 -0.00089 -0.00135 0.01661 D14 -3.08263 0.00001 -0.00149 -0.00120 -0.00265 -3.08527 D15 -3.09021 0.00003 -0.00127 -0.00103 -0.00227 -3.09249 D16 0.09239 0.00003 -0.00228 -0.00133 -0.00357 0.08882 D17 2.46948 0.00000 -0.00563 -0.00135 -0.00692 2.46256 D18 -1.69104 0.00004 -0.00594 0.00009 -0.00585 -1.69688 D19 0.33459 0.00013 -0.00344 0.00012 -0.00328 0.33131 D20 -0.70580 -0.00001 -0.00485 -0.00123 -0.00600 -0.71180 D21 1.41687 0.00003 -0.00516 0.00022 -0.00494 1.41193 D22 -2.84069 0.00012 -0.00266 0.00025 -0.00236 -2.84306 D23 -0.00149 -0.00002 0.00009 0.00073 0.00081 -0.00068 D24 -3.14073 0.00000 0.00054 0.00013 0.00067 -3.14006 D25 3.09848 -0.00001 0.00115 0.00100 0.00211 3.10059 D26 -0.04076 0.00001 0.00160 0.00040 0.00197 -0.03879 D27 0.83020 0.00015 0.00408 0.00336 0.00744 0.83764 D28 2.81493 0.00008 0.00379 0.00342 0.00719 2.82212 D29 -1.29793 0.00004 0.00377 0.00314 0.00692 -1.29101 D30 -2.27010 0.00014 0.00305 0.00307 0.00614 -2.26396 D31 -0.28537 0.00007 0.00277 0.00312 0.00590 -0.27948 D32 1.88496 0.00003 0.00275 0.00285 0.00562 1.89058 D33 -0.01377 0.00001 0.00029 -0.00013 0.00015 -0.01361 D34 3.13409 0.00001 0.00041 -0.00058 -0.00017 3.13392 D35 3.12548 -0.00001 -0.00015 0.00046 0.00030 3.12578 D36 -0.00985 -0.00001 -0.00004 0.00002 -0.00003 -0.00988 D37 -1.41813 -0.00018 -0.01195 -0.00094 -0.01287 -1.43099 D38 0.47880 -0.00007 -0.01111 -0.00065 -0.01180 0.46701 D39 -1.10850 0.00006 0.00573 -0.00192 0.00384 -1.10466 D40 3.07281 0.00006 0.00591 -0.00216 0.00377 3.07658 D41 1.05141 -0.00002 0.00596 -0.00268 0.00328 1.05469 D42 0.40448 0.00004 0.01034 0.00200 0.01236 0.41684 D43 -1.73054 -0.00003 0.00985 0.00092 0.01081 -1.71973 D44 2.58710 -0.00005 0.00892 0.00088 0.00982 2.59692 D45 2.38759 0.00005 0.01048 0.00138 0.01185 2.39944 D46 0.25257 -0.00002 0.00999 0.00030 0.01030 0.26288 D47 -1.71297 -0.00005 0.00906 0.00025 0.00931 -1.70366 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.034912 0.001800 NO RMS Displacement 0.005845 0.001200 NO Predicted change in Energy=-3.408386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.226310 -1.212721 -0.216024 2 6 0 -2.832439 -1.237167 -0.146869 3 6 0 -2.109516 -0.042711 0.011754 4 6 0 -2.804736 1.180788 0.077687 5 6 0 -4.203507 1.196871 0.005375 6 6 0 -4.914217 0.002947 -0.132942 7 1 0 -4.779806 -2.143455 -0.333447 8 1 0 -2.305670 -2.187613 -0.207841 9 1 0 -4.740049 2.143823 0.055036 10 1 0 -6.001436 0.018798 -0.181601 11 8 0 -0.992138 2.452160 -0.818222 12 16 0 0.220072 1.293618 -0.734042 13 8 0 1.243526 1.722577 0.222709 14 6 0 -2.026625 2.462049 0.173741 15 1 0 -2.620372 3.357687 -0.100053 16 1 0 -1.582089 2.616826 1.175611 17 6 0 -0.632744 -0.077804 0.149640 18 1 0 -0.352538 -0.033017 1.226292 19 1 0 -0.196910 -1.026230 -0.215020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395800 0.000000 3 C 2.429326 1.405170 0.000000 4 C 2.799290 2.428518 1.408768 0.000000 5 C 2.419849 2.797775 2.433393 1.400732 0.000000 6 C 1.399274 2.423195 2.808802 2.425198 1.396314 7 H 1.089226 2.156017 3.415075 3.888513 3.406567 8 H 2.153913 1.088372 2.165018 3.417122 3.886127 9 H 3.406433 3.887265 3.420893 2.161802 1.089524 10 H 2.160763 3.408987 3.897206 3.411209 2.157629 11 O 4.924822 4.177147 2.856882 2.388420 3.544991 12 S 5.130340 4.008425 2.787287 3.133863 4.485995 13 O 6.223148 5.050759 3.795212 4.086929 5.476657 14 C 4.300520 3.799517 2.511361 1.502103 2.523458 15 H 4.845732 4.599983 3.440375 2.191910 2.680776 16 H 4.857364 4.262111 2.950573 2.182317 3.202742 17 C 3.786220 2.504136 1.483611 2.511330 3.794200 18 H 4.298615 3.079848 2.135924 2.967473 4.222941 19 H 4.033714 2.644836 2.162591 3.428901 4.587328 6 7 8 9 10 6 C 0.000000 7 H 2.159933 0.000000 8 H 3.407152 2.477716 0.000000 9 H 2.156159 4.305027 4.975605 0.000000 10 H 1.088423 2.488127 4.304373 2.482504 0.000000 11 O 4.674501 5.975042 4.860600 3.860634 5.605320 12 S 5.328047 6.080521 4.333039 5.093947 6.374757 13 O 6.403235 7.178861 5.298278 6.000727 7.453577 14 C 3.805184 5.389612 4.673632 2.734598 4.679195 15 H 4.064122 5.914406 5.555269 2.447560 4.752518 16 H 4.432578 5.929834 5.051747 3.384100 5.303056 17 C 4.291548 4.658156 2.716205 4.670603 5.379768 18 H 4.760014 5.146596 3.242491 5.035944 5.821933 19 H 4.828968 4.718597 2.407433 5.546375 5.897943 11 12 13 14 15 11 O 0.000000 12 S 1.678916 0.000000 13 O 2.571773 1.465209 0.000000 14 C 1.433267 2.690158 3.353074 0.000000 15 H 1.996720 3.567974 4.208023 1.108902 0.000000 16 H 2.085792 2.940313 3.113166 1.106937 1.803947 17 C 2.732515 1.840920 2.601365 2.897299 3.976884 18 H 3.281041 2.435313 2.576181 3.183675 4.289421 19 H 3.618761 2.413493 3.134071 3.958167 5.010500 16 17 18 19 16 H 0.000000 17 C 3.035605 0.000000 18 H 2.921649 1.113418 0.000000 19 H 4.138167 1.105640 1.757291 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997601 -0.931500 0.163264 2 6 0 1.724027 -1.489819 0.042661 3 6 0 0.605070 -0.665115 -0.163014 4 6 0 0.779349 0.731512 -0.223746 5 6 0 2.060526 1.283997 -0.099665 6 6 0 3.168843 0.455064 0.085258 7 1 0 3.860706 -1.577900 0.316990 8 1 0 1.600508 -2.569633 0.100080 9 1 0 2.193938 2.364356 -0.145358 10 1 0 4.163682 0.887575 0.174105 11 8 0 -1.417454 1.209886 0.582334 12 16 0 -2.087433 -0.325650 0.472719 13 8 0 -3.157077 -0.324224 -0.528628 14 6 0 -0.426402 1.615231 -0.370433 15 1 0 -0.233751 2.670634 -0.089942 16 1 0 -0.854908 1.585943 -1.390647 17 6 0 -0.738078 -1.265214 -0.355198 18 1 0 -0.969710 -1.332995 -1.442144 19 1 0 -0.790911 -2.307809 0.009008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257063 0.6886347 0.5674513 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1128690229 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 -0.000115 0.000045 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789661236902E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143740 -0.000068183 -0.000005319 2 6 -0.000117394 -0.000078714 0.000015234 3 6 0.000086717 0.000133440 0.000044852 4 6 -0.000108282 -0.000100588 0.000014588 5 6 -0.000051092 -0.000043054 -0.000030009 6 6 0.000009530 0.000146659 0.000018081 7 1 -0.000027141 -0.000004158 -0.000001139 8 1 0.000012389 0.000010649 0.000003534 9 1 0.000033717 0.000001806 -0.000008308 10 1 -0.000008936 -0.000019514 -0.000010775 11 8 -0.000132128 0.000065280 0.000161850 12 16 0.000195070 0.000067369 0.000009300 13 8 -0.000089986 0.000004755 -0.000126057 14 6 0.000174928 0.000122139 -0.000275811 15 1 0.000003337 -0.000039120 0.000062384 16 1 -0.000021281 -0.000059307 0.000010906 17 6 -0.000098553 -0.000032380 0.000338357 18 1 -0.000020011 -0.000072437 -0.000125963 19 1 0.000015376 -0.000034643 -0.000095705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338357 RMS 0.000096257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172292 RMS 0.000043927 Search for a local minimum. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 DE= -6.28D-06 DEPred=-3.41D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 3.7873D+00 1.1830D-01 Trust test= 1.84D+00 RLast= 3.94D-02 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00539 0.01183 0.01891 0.01964 Eigenvalues --- 0.02016 0.02116 0.02150 0.02154 0.02199 Eigenvalues --- 0.02304 0.04688 0.05066 0.06619 0.07127 Eigenvalues --- 0.07296 0.10098 0.10943 0.11621 0.12282 Eigenvalues --- 0.12886 0.15905 0.16000 0.16011 0.16056 Eigenvalues --- 0.16945 0.21995 0.22538 0.23306 0.23926 Eigenvalues --- 0.24418 0.25518 0.32517 0.33655 0.33685 Eigenvalues --- 0.33715 0.33797 0.36319 0.36802 0.37459 Eigenvalues --- 0.37849 0.39332 0.40029 0.40465 0.41014 Eigenvalues --- 0.42389 0.45637 0.48491 0.53884 0.60186 Eigenvalues --- 0.85570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-5.04802189D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35354 -0.20152 -0.34442 0.21183 -0.01944 Iteration 1 RMS(Cart)= 0.00219999 RMS(Int)= 0.00001187 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00001142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63768 -0.00007 -0.00006 -0.00015 -0.00021 2.63747 R2 2.64424 0.00009 -0.00003 0.00031 0.00027 2.64452 R3 2.05834 0.00002 -0.00005 0.00009 0.00004 2.05838 R4 2.65539 0.00007 0.00007 0.00024 0.00031 2.65570 R5 2.05672 0.00000 0.00002 0.00000 0.00002 2.05674 R6 2.66219 -0.00003 -0.00023 0.00000 -0.00023 2.66195 R7 2.80362 -0.00002 -0.00008 0.00009 0.00001 2.80363 R8 2.64700 -0.00002 0.00023 -0.00020 0.00003 2.64703 R9 2.83856 0.00007 0.00016 0.00010 0.00025 2.83881 R10 2.63865 -0.00006 -0.00003 -0.00016 -0.00020 2.63845 R11 2.05890 -0.00002 0.00002 -0.00007 -0.00005 2.05885 R12 2.05682 0.00001 -0.00002 0.00004 0.00002 2.05684 R13 3.17269 0.00005 0.00024 0.00033 0.00057 3.17326 R14 2.70848 -0.00017 -0.00016 -0.00049 -0.00066 2.70783 R15 2.76884 -0.00014 -0.00053 0.00001 -0.00052 2.76832 R16 3.47884 0.00016 0.00132 -0.00023 0.00110 3.47994 R17 2.09552 -0.00005 0.00000 -0.00007 -0.00007 2.09545 R18 2.09181 -0.00001 -0.00008 0.00012 0.00004 2.09185 R19 2.10406 -0.00013 -0.00068 -0.00014 -0.00081 2.10324 R20 2.08936 0.00007 0.00012 0.00023 0.00035 2.08971 A1 2.09811 0.00000 -0.00001 -0.00001 -0.00003 2.09808 A2 2.09189 0.00002 -0.00001 0.00015 0.00014 2.09203 A3 2.09319 -0.00002 0.00003 -0.00014 -0.00011 2.09307 A4 2.09956 -0.00001 0.00011 -0.00004 0.00007 2.09964 A5 2.08961 0.00002 0.00001 0.00011 0.00012 2.08972 A6 2.09398 -0.00001 -0.00012 -0.00006 -0.00019 2.09379 A7 2.08248 -0.00002 -0.00009 -0.00007 -0.00017 2.08231 A8 2.09727 -0.00004 -0.00018 -0.00036 -0.00056 2.09671 A9 2.10298 0.00005 0.00029 0.00044 0.00075 2.10373 A10 2.09481 0.00003 0.00005 0.00013 0.00018 2.09499 A11 2.08077 -0.00004 0.00041 -0.00010 0.00032 2.08110 A12 2.10691 0.00000 -0.00043 -0.00004 -0.00048 2.10642 A13 2.09853 -0.00001 -0.00001 -0.00002 -0.00002 2.09851 A14 2.09369 -0.00002 0.00011 -0.00027 -0.00016 2.09353 A15 2.09096 0.00004 -0.00010 0.00028 0.00018 2.09114 A16 2.09268 0.00000 -0.00004 0.00002 -0.00002 2.09265 A17 2.09563 -0.00002 0.00002 -0.00014 -0.00012 2.09551 A18 2.09486 0.00002 0.00002 0.00012 0.00014 2.09501 A19 2.08425 0.00004 -0.00052 0.00029 -0.00020 2.08406 A20 1.91246 -0.00002 0.00005 -0.00028 -0.00024 1.91222 A21 1.77589 -0.00003 0.00074 0.00000 0.00080 1.77669 A22 1.80107 0.00006 0.00028 0.00047 0.00074 1.80181 A23 1.90048 0.00003 0.00013 0.00047 0.00060 1.90108 A24 1.97771 -0.00001 -0.00009 -0.00002 -0.00011 1.97760 A25 1.96619 -0.00007 -0.00066 -0.00051 -0.00116 1.96503 A26 1.79379 0.00001 0.00012 0.00032 0.00043 1.79422 A27 1.91507 0.00003 0.00014 0.00012 0.00026 1.91533 A28 1.90240 0.00001 0.00043 -0.00028 0.00015 1.90256 A29 1.98110 -0.00005 -0.00044 0.00039 0.00001 1.98110 A30 1.91710 0.00003 0.00118 -0.00020 0.00096 1.91806 A31 1.96277 0.00000 -0.00044 -0.00026 -0.00073 1.96204 A32 1.89402 0.00004 0.00052 0.00031 0.00081 1.89483 A33 1.87350 -0.00001 -0.00146 -0.00016 -0.00165 1.87186 A34 1.82785 0.00000 0.00074 -0.00009 0.00065 1.82850 D1 0.00426 0.00000 0.00025 -0.00038 -0.00014 0.00412 D2 3.13681 0.00000 -0.00018 0.00060 0.00042 3.13722 D3 -3.13562 0.00000 0.00033 -0.00075 -0.00041 -3.13604 D4 -0.00308 0.00000 -0.00009 0.00023 0.00014 -0.00294 D5 0.01185 0.00000 -0.00039 -0.00021 -0.00060 0.01125 D6 -3.13569 -0.00001 -0.00006 -0.00055 -0.00062 -3.13630 D7 -3.13145 0.00000 -0.00048 0.00016 -0.00032 -3.13177 D8 0.00420 0.00000 -0.00015 -0.00019 -0.00034 0.00386 D9 -0.01841 0.00000 0.00044 0.00065 0.00109 -0.01732 D10 3.09079 0.00001 0.00117 0.00094 0.00211 3.09291 D11 3.13226 0.00000 0.00086 -0.00033 0.00053 3.13279 D12 -0.04173 0.00001 0.00160 -0.00004 0.00156 -0.04017 D13 0.01661 0.00000 -0.00098 -0.00034 -0.00132 0.01529 D14 -3.08527 0.00001 -0.00173 -0.00023 -0.00197 -3.08724 D15 -3.09249 -0.00001 -0.00172 -0.00061 -0.00232 -3.09481 D16 0.08882 0.00000 -0.00247 -0.00051 -0.00297 0.08585 D17 2.46256 0.00000 0.00142 0.00115 0.00257 2.46513 D18 -1.69688 0.00004 0.00266 0.00167 0.00433 -1.69255 D19 0.33131 0.00005 0.00406 0.00126 0.00531 0.33663 D20 -0.71180 0.00001 0.00216 0.00143 0.00359 -0.70822 D21 1.41193 0.00005 0.00340 0.00195 0.00535 1.41728 D22 -2.84306 0.00006 0.00479 0.00155 0.00633 -2.83673 D23 -0.00068 0.00000 0.00085 -0.00025 0.00060 -0.00008 D24 -3.14006 0.00001 0.00022 0.00075 0.00097 -3.13910 D25 3.10059 -0.00001 0.00163 -0.00036 0.00127 3.10187 D26 -0.03879 0.00000 0.00100 0.00064 0.00164 -0.03715 D27 0.83764 0.00002 0.00174 -0.00057 0.00118 0.83882 D28 2.82212 0.00005 0.00192 0.00010 0.00202 2.82414 D29 -1.29101 0.00000 0.00191 -0.00071 0.00120 -1.28981 D30 -2.26396 0.00003 0.00098 -0.00047 0.00052 -2.26344 D31 -0.27948 0.00006 0.00116 0.00020 0.00135 -0.27812 D32 1.89058 0.00001 0.00114 -0.00061 0.00053 1.89111 D33 -0.01361 0.00000 -0.00016 0.00052 0.00036 -0.01325 D34 3.13392 0.00001 -0.00048 0.00087 0.00038 3.13431 D35 3.12578 -0.00001 0.00047 -0.00047 -0.00001 3.12577 D36 -0.00988 0.00000 0.00014 -0.00013 0.00002 -0.00986 D37 -1.43099 -0.00009 -0.00167 -0.00024 -0.00191 -1.43291 D38 0.46701 -0.00004 -0.00100 0.00019 -0.00081 0.46620 D39 -1.10466 0.00001 0.00078 0.00056 0.00133 -1.10334 D40 3.07658 0.00000 0.00076 0.00020 0.00095 3.07753 D41 1.05469 -0.00004 0.00014 0.00031 0.00045 1.05514 D42 0.41684 0.00003 -0.00031 -0.00117 -0.00148 0.41536 D43 -1.71973 -0.00001 -0.00191 -0.00139 -0.00331 -1.72304 D44 2.59692 -0.00002 -0.00229 -0.00135 -0.00364 2.59328 D45 2.39944 0.00001 0.00009 -0.00131 -0.00121 2.39823 D46 0.26288 -0.00002 -0.00150 -0.00154 -0.00304 0.25983 D47 -1.70366 -0.00003 -0.00189 -0.00150 -0.00338 -1.70704 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.011063 0.001800 NO RMS Displacement 0.002200 0.001200 NO Predicted change in Energy=-1.044601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.226298 -1.212791 -0.214495 2 6 0 -2.832592 -1.237326 -0.144335 3 6 0 -2.109422 -0.042618 0.012702 4 6 0 -2.804640 1.180812 0.077308 5 6 0 -4.203361 1.197108 0.003720 6 6 0 -4.914123 0.003253 -0.133858 7 1 0 -4.779977 -2.143549 -0.331051 8 1 0 -2.305785 -2.187860 -0.203777 9 1 0 -4.739561 2.144321 0.051482 10 1 0 -6.001290 0.019132 -0.183887 11 8 0 -0.991995 2.454077 -0.816728 12 16 0 0.220050 1.294870 -0.733315 13 8 0 1.243709 1.723468 0.222957 14 6 0 -2.026982 2.462437 0.174227 15 1 0 -2.621248 3.357938 -0.098730 16 1 0 -1.583481 2.615889 1.176783 17 6 0 -0.632507 -0.078430 0.148911 18 1 0 -0.350241 -0.037718 1.224743 19 1 0 -0.197763 -1.025587 -0.220875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395687 0.000000 3 C 2.429421 1.405334 0.000000 4 C 2.799213 2.428436 1.408646 0.000000 5 C 2.419867 2.797749 2.433430 1.400750 0.000000 6 C 1.399417 2.423204 2.808903 2.425109 1.396209 7 H 1.089246 2.156018 3.415252 3.888456 3.406544 8 H 2.153891 1.088381 2.165060 3.416990 3.886111 9 H 3.406521 3.887211 3.420795 2.161697 1.089497 10 H 2.160826 3.408944 3.897320 3.411201 2.157632 11 O 4.926391 4.179279 2.858336 2.388763 3.544853 12 S 5.131038 4.009680 2.787805 3.133508 4.485459 13 O 6.223661 5.051479 3.795623 4.087154 5.476833 14 C 4.300628 3.799834 2.511610 1.502235 2.523243 15 H 4.845735 4.600348 3.440663 2.191917 2.680068 16 H 4.855813 4.260621 2.949467 2.181632 3.201997 17 C 3.786050 2.503878 1.483615 2.511769 3.794612 18 H 4.298374 3.078230 2.136302 2.970774 4.226373 19 H 4.032887 2.644430 2.162227 3.428252 4.586461 6 7 8 9 10 6 C 0.000000 7 H 2.160009 0.000000 8 H 3.407242 2.477860 0.000000 9 H 2.156153 4.305089 4.975562 0.000000 10 H 1.088433 2.488062 4.304413 2.482698 0.000000 11 O 4.675034 5.976860 4.863058 3.859273 5.605577 12 S 5.327979 6.081514 4.334704 5.092663 6.374516 13 O 6.403543 7.179522 5.299009 6.000504 7.453878 14 C 3.805008 5.389749 4.673958 2.733925 4.679008 15 H 4.063548 5.914427 5.555757 2.445952 4.751796 16 H 4.431345 5.928187 5.050116 3.383714 5.302038 17 C 4.291721 4.657960 2.715500 4.670975 5.379973 18 H 4.761985 5.145637 3.238508 5.040235 5.824245 19 H 4.828057 4.717909 2.407265 5.545306 5.896925 11 12 13 14 15 11 O 0.000000 12 S 1.679217 0.000000 13 O 2.571596 1.464934 0.000000 14 C 1.432920 2.689981 3.353487 0.000000 15 H 1.996735 3.568182 4.208666 1.108864 0.000000 16 H 2.085695 2.940457 3.114355 1.106959 1.804032 17 C 2.734097 1.841502 2.602404 2.898484 3.978071 18 H 3.284585 2.436189 2.577989 3.188389 4.294129 19 H 3.618550 2.412817 3.135623 3.958340 5.010338 16 17 18 19 16 H 0.000000 17 C 3.036483 0.000000 18 H 2.926570 1.112989 0.000000 19 H 4.139324 1.105825 1.757539 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998127 -0.931058 0.162522 2 6 0 1.724926 -1.489818 0.041335 3 6 0 0.605344 -0.665403 -0.163216 4 6 0 0.779212 0.731171 -0.223489 5 6 0 2.060064 1.284261 -0.098546 6 6 0 3.168669 0.455824 0.086088 7 1 0 3.861629 -1.577081 0.315740 8 1 0 1.601765 -2.569728 0.097895 9 1 0 2.192688 2.364740 -0.143031 10 1 0 4.163280 0.888669 0.175982 11 8 0 -1.418372 1.211170 0.580509 12 16 0 -2.087564 -0.325163 0.472659 13 8 0 -3.157333 -0.325056 -0.528154 14 6 0 -0.426474 1.614981 -0.371507 15 1 0 -0.233528 2.670681 -0.092489 16 1 0 -0.853535 1.584124 -1.392303 17 6 0 -0.737575 -1.266701 -0.353275 18 1 0 -0.969615 -1.339765 -1.439353 19 1 0 -0.789796 -2.307484 0.016713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252218 0.6885837 0.5673135 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0977747928 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000253 0.000015 -0.000076 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) = -0.789676073939E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073218 -0.000010550 0.000000414 2 6 -0.000059584 -0.000029122 -0.000022106 3 6 0.000044750 0.000079158 0.000032936 4 6 -0.000019271 -0.000035849 0.000012160 5 6 -0.000072051 -0.000054602 -0.000043388 6 6 0.000010718 0.000052331 0.000012542 7 1 -0.000017990 0.000004453 0.000007418 8 1 0.000002693 0.000008802 0.000011233 9 1 0.000010137 0.000008166 0.000008995 10 1 -0.000001471 -0.000016522 -0.000003532 11 8 -0.000018487 -0.000055900 0.000091452 12 16 -0.000022313 -0.000001201 -0.000047782 13 8 0.000008896 0.000017784 0.000019567 14 6 0.000059065 0.000019728 -0.000127448 15 1 0.000018506 -0.000018579 0.000044006 16 1 0.000010287 -0.000000313 0.000014689 17 6 -0.000022094 0.000073913 0.000013721 18 1 -0.000007645 -0.000022562 -0.000019265 19 1 0.000002637 -0.000019135 -0.000005611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127448 RMS 0.000037853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073310 RMS 0.000019549 Search for a local minimum. Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 DE= -1.48D-06 DEPred=-1.04D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 3.7873D+00 4.7343D-02 Trust test= 1.42D+00 RLast= 1.58D-02 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00103 0.00561 0.00972 0.01892 0.01965 Eigenvalues --- 0.02016 0.02123 0.02153 0.02179 0.02198 Eigenvalues --- 0.02305 0.04586 0.04888 0.06488 0.07151 Eigenvalues --- 0.07321 0.10112 0.10989 0.11455 0.12378 Eigenvalues --- 0.12850 0.15837 0.16000 0.16013 0.16036 Eigenvalues --- 0.16779 0.21995 0.22486 0.22731 0.24183 Eigenvalues --- 0.24416 0.25563 0.32890 0.33654 0.33685 Eigenvalues --- 0.33705 0.33797 0.35686 0.36510 0.37572 Eigenvalues --- 0.37953 0.39178 0.39771 0.40293 0.41039 Eigenvalues --- 0.42489 0.45256 0.48485 0.53909 0.60101 Eigenvalues --- 0.85377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-7.74746348D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07205 0.01779 -0.20540 0.12915 -0.01359 Iteration 1 RMS(Cart)= 0.00071559 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63747 -0.00004 -0.00003 -0.00008 -0.00010 2.63736 R2 2.64452 0.00001 0.00004 0.00001 0.00005 2.64457 R3 2.05838 0.00000 0.00001 0.00001 0.00002 2.05839 R4 2.65570 0.00003 0.00004 0.00003 0.00008 2.65577 R5 2.05674 -0.00001 0.00000 -0.00002 -0.00002 2.05672 R6 2.66195 -0.00005 -0.00006 -0.00005 -0.00011 2.66185 R7 2.80363 -0.00002 -0.00001 -0.00005 -0.00006 2.80356 R8 2.64703 0.00004 0.00000 0.00009 0.00010 2.64713 R9 2.83881 0.00002 0.00003 0.00005 0.00007 2.83889 R10 2.63845 -0.00004 -0.00002 -0.00006 -0.00009 2.63837 R11 2.05885 0.00000 -0.00001 0.00001 0.00000 2.05885 R12 2.05684 0.00000 0.00000 0.00000 0.00001 2.05685 R13 3.17326 -0.00005 0.00000 -0.00002 -0.00002 3.17324 R14 2.70783 -0.00007 -0.00008 -0.00010 -0.00018 2.70764 R15 2.76832 0.00002 -0.00008 0.00003 -0.00006 2.76827 R16 3.47994 -0.00002 0.00008 0.00006 0.00014 3.48008 R17 2.09545 -0.00004 -0.00004 -0.00010 -0.00014 2.09531 R18 2.09185 0.00002 0.00000 0.00004 0.00005 2.09189 R19 2.10324 -0.00002 -0.00013 -0.00006 -0.00019 2.10306 R20 2.08971 0.00002 0.00005 0.00003 0.00009 2.08979 A1 2.09808 0.00001 0.00000 0.00005 0.00005 2.09813 A2 2.09203 0.00001 0.00002 0.00008 0.00010 2.09214 A3 2.09307 -0.00002 -0.00002 -0.00013 -0.00015 2.09292 A4 2.09964 0.00000 0.00000 -0.00002 -0.00002 2.09962 A5 2.08972 0.00001 0.00002 0.00005 0.00007 2.08980 A6 2.09379 -0.00001 -0.00002 -0.00004 -0.00006 2.09374 A7 2.08231 -0.00001 -0.00002 -0.00002 -0.00004 2.08227 A8 2.09671 -0.00002 -0.00002 0.00001 0.00000 2.09671 A9 2.10373 0.00003 0.00004 0.00001 0.00005 2.10378 A10 2.09499 0.00001 0.00005 0.00004 0.00008 2.09507 A11 2.08110 -0.00006 -0.00007 -0.00033 -0.00040 2.08070 A12 2.10642 0.00005 0.00003 0.00029 0.00031 2.10674 A13 2.09851 -0.00001 -0.00002 -0.00004 -0.00006 2.09844 A14 2.09353 -0.00001 -0.00002 -0.00006 -0.00007 2.09346 A15 2.09114 0.00002 0.00004 0.00010 0.00014 2.09128 A16 2.09265 0.00000 0.00000 0.00000 -0.00001 2.09265 A17 2.09551 -0.00002 -0.00002 -0.00010 -0.00012 2.09539 A18 2.09501 0.00002 0.00003 0.00010 0.00013 2.09513 A19 2.08406 0.00004 -0.00025 0.00019 -0.00006 2.08399 A20 1.91222 -0.00001 -0.00007 -0.00004 -0.00010 1.91211 A21 1.77669 -0.00004 0.00008 -0.00023 -0.00015 1.77654 A22 1.80181 0.00000 0.00005 -0.00001 0.00004 1.80185 A23 1.90108 0.00002 -0.00013 0.00003 -0.00010 1.90099 A24 1.97760 0.00000 0.00003 0.00013 0.00016 1.97776 A25 1.96503 -0.00001 -0.00014 -0.00008 -0.00023 1.96481 A26 1.79422 0.00001 0.00005 0.00022 0.00027 1.79450 A27 1.91533 -0.00001 0.00012 -0.00010 0.00001 1.91535 A28 1.90256 -0.00001 0.00009 -0.00017 -0.00008 1.90247 A29 1.98110 0.00002 -0.00007 -0.00006 -0.00013 1.98097 A30 1.91806 -0.00001 0.00018 0.00001 0.00019 1.91825 A31 1.96204 -0.00001 -0.00009 -0.00003 -0.00012 1.96192 A32 1.89483 0.00001 0.00015 0.00013 0.00028 1.89511 A33 1.87186 0.00000 -0.00022 0.00005 -0.00018 1.87168 A34 1.82850 0.00000 0.00007 -0.00010 -0.00003 1.82847 D1 0.00412 0.00000 -0.00005 0.00030 0.00025 0.00437 D2 3.13722 0.00000 0.00011 -0.00023 -0.00012 3.13710 D3 -3.13604 0.00001 -0.00011 0.00045 0.00034 -3.13570 D4 -0.00294 0.00000 0.00005 -0.00007 -0.00003 -0.00297 D5 0.01125 0.00000 -0.00009 -0.00012 -0.00021 0.01105 D6 -3.13630 0.00000 -0.00009 -0.00003 -0.00012 -3.13642 D7 -3.13177 0.00000 -0.00003 -0.00027 -0.00030 -3.13207 D8 0.00386 0.00000 -0.00003 -0.00019 -0.00021 0.00365 D9 -0.01732 0.00000 0.00019 -0.00010 0.00009 -0.01722 D10 3.09291 0.00000 0.00033 -0.00001 0.00032 3.09323 D11 3.13279 0.00001 0.00003 0.00043 0.00046 3.13325 D12 -0.04017 0.00001 0.00017 0.00052 0.00069 -0.03948 D13 0.01529 -0.00001 -0.00020 -0.00027 -0.00047 0.01482 D14 -3.08724 -0.00001 -0.00028 -0.00024 -0.00052 -3.08776 D15 -3.09481 -0.00001 -0.00034 -0.00036 -0.00070 -3.09551 D16 0.08585 -0.00001 -0.00042 -0.00033 -0.00075 0.08510 D17 2.46513 -0.00001 0.00013 -0.00061 -0.00048 2.46465 D18 -1.69255 0.00001 0.00041 -0.00048 -0.00007 -1.69262 D19 0.33663 0.00000 0.00056 -0.00061 -0.00005 0.33657 D20 -0.70822 0.00000 0.00027 -0.00052 -0.00025 -0.70847 D21 1.41728 0.00001 0.00055 -0.00038 0.00016 1.41745 D22 -2.83673 0.00000 0.00070 -0.00052 0.00018 -2.83655 D23 -0.00008 0.00001 0.00006 0.00045 0.00051 0.00043 D24 -3.13910 0.00000 0.00017 -0.00014 0.00003 -3.13907 D25 3.10187 0.00001 0.00014 0.00041 0.00055 3.10242 D26 -0.03715 0.00000 0.00025 -0.00019 0.00006 -0.03709 D27 0.83882 0.00000 0.00060 0.00052 0.00112 0.83995 D28 2.82414 0.00002 0.00061 0.00088 0.00149 2.82563 D29 -1.28981 0.00000 0.00063 0.00069 0.00132 -1.28849 D30 -2.26344 0.00000 0.00052 0.00056 0.00108 -2.26236 D31 -0.27812 0.00002 0.00052 0.00092 0.00144 -0.27668 D32 1.89111 0.00000 0.00055 0.00073 0.00128 1.89239 D33 -0.01325 0.00000 0.00009 -0.00026 -0.00017 -0.01342 D34 3.13431 -0.00001 0.00008 -0.00034 -0.00026 3.13405 D35 3.12577 0.00001 -0.00002 0.00034 0.00031 3.12608 D36 -0.00986 0.00000 -0.00003 0.00025 0.00023 -0.00964 D37 -1.43291 0.00000 0.00019 -0.00074 -0.00055 -1.43346 D38 0.46620 -0.00002 0.00026 -0.00086 -0.00060 0.46560 D39 -1.10334 -0.00001 -0.00046 0.00009 -0.00036 -1.10370 D40 3.07753 -0.00002 -0.00046 -0.00019 -0.00065 3.07689 D41 1.05514 -0.00001 -0.00064 -0.00006 -0.00070 1.05444 D42 0.41536 0.00002 -0.00018 0.00099 0.00082 0.41618 D43 -1.72304 0.00001 -0.00046 0.00092 0.00046 -1.72258 D44 2.59328 0.00001 -0.00050 0.00095 0.00045 2.59372 D45 2.39823 0.00000 -0.00020 0.00087 0.00067 2.39890 D46 0.25983 -0.00001 -0.00049 0.00080 0.00031 0.26014 D47 -1.70704 -0.00001 -0.00053 0.00083 0.00030 -1.70674 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003448 0.001800 NO RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-1.336675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.226241 -1.212806 -0.214436 2 6 0 -2.832604 -1.237276 -0.143982 3 6 0 -2.109507 -0.042465 0.012974 4 6 0 -2.804834 1.180852 0.077292 5 6 0 -4.203566 1.197153 0.002951 6 6 0 -4.914186 0.003249 -0.134485 7 1 0 -4.779982 -2.143586 -0.330605 8 1 0 -2.305705 -2.187788 -0.202772 9 1 0 -4.739722 2.144404 0.050485 10 1 0 -6.001343 0.018906 -0.184873 11 8 0 -0.992326 2.454210 -0.816552 12 16 0 0.219643 1.294876 -0.734014 13 8 0 1.243996 1.723528 0.221445 14 6 0 -2.026808 2.462256 0.174793 15 1 0 -2.620894 3.358167 -0.096905 16 1 0 -1.582796 2.614598 1.177317 17 6 0 -0.632613 -0.078148 0.149089 18 1 0 -0.350099 -0.037319 1.224749 19 1 0 -0.197919 -1.025384 -0.220688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395631 0.000000 3 C 2.429399 1.405375 0.000000 4 C 2.799125 2.428390 1.408588 0.000000 5 C 2.419849 2.797779 2.433482 1.400801 0.000000 6 C 1.399447 2.423216 2.808925 2.425069 1.396164 7 H 1.089255 2.156040 3.415289 3.888378 3.406472 8 H 2.153876 1.088371 2.165052 3.416914 3.886132 9 H 3.406568 3.887245 3.420794 2.161699 1.089499 10 H 2.160781 3.408896 3.897345 3.411234 2.157671 11 O 4.926231 4.179240 2.858250 2.388636 3.544551 12 S 5.130723 4.009507 2.787725 3.133478 4.485248 13 O 6.223788 5.051591 3.795810 4.087579 5.477294 14 C 4.300591 3.799666 2.511305 1.502274 2.523547 15 H 4.846106 4.600558 3.440623 2.192003 2.680448 16 H 4.855286 4.259670 2.948407 2.181527 3.202613 17 C 3.785995 2.503883 1.483582 2.511729 3.794662 18 H 4.298546 3.078336 2.136338 2.970912 4.226810 19 H 4.032685 2.644305 2.162151 3.428159 4.586381 6 7 8 9 10 6 C 0.000000 7 H 2.159949 0.000000 8 H 3.407268 2.477971 0.000000 9 H 2.156199 4.305080 4.975587 0.000000 10 H 1.088437 2.487837 4.304365 2.482906 0.000000 11 O 4.674763 5.976807 4.863110 3.858848 5.605352 12 S 5.327657 6.081284 4.334576 5.092390 6.374192 13 O 6.403846 7.179669 5.298937 6.000937 7.454245 14 C 3.805169 5.389729 4.673676 2.734297 4.679342 15 H 4.063997 5.914860 5.555913 2.446298 4.752455 16 H 4.431493 5.927576 5.048777 3.384822 5.302522 17 C 4.291725 4.657984 2.715442 4.670953 5.379982 18 H 4.762357 5.145809 3.238322 5.040595 5.824667 19 H 4.827908 4.717814 2.407129 5.545184 5.896741 11 12 13 14 15 11 O 0.000000 12 S 1.679208 0.000000 13 O 2.571473 1.464904 0.000000 14 C 1.432823 2.689842 3.353514 0.000000 15 H 1.996813 3.568155 4.208416 1.108789 0.000000 16 H 2.085639 2.940007 3.114233 1.106983 1.803936 17 C 2.733989 1.841577 2.602486 2.897947 3.977692 18 H 3.284370 2.436412 2.578438 3.187733 4.293321 19 H 3.618523 2.412771 3.135461 3.957888 5.010154 16 17 18 19 16 H 0.000000 17 C 3.034960 0.000000 18 H 2.924800 1.112891 0.000000 19 H 4.137846 1.105870 1.757475 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998009 -0.931136 0.162538 2 6 0 1.724874 -1.489825 0.040969 3 6 0 0.605328 -0.665304 -0.163634 4 6 0 0.779323 0.731207 -0.223655 5 6 0 2.060137 1.284322 -0.097869 6 6 0 3.168624 0.455802 0.086751 7 1 0 3.861584 -1.577144 0.315476 8 1 0 1.601650 -2.569750 0.096908 9 1 0 2.192692 2.364820 -0.142162 10 1 0 4.163286 0.888450 0.177077 11 8 0 -1.418238 1.211361 0.579940 12 16 0 -2.087325 -0.325070 0.472973 13 8 0 -3.157699 -0.325227 -0.527148 14 6 0 -0.426587 1.614655 -0.372408 15 1 0 -0.233947 2.670674 -0.094689 16 1 0 -0.853605 1.582530 -1.393209 17 6 0 -0.737603 -1.266493 -0.353694 18 1 0 -0.969827 -1.339590 -1.439629 19 1 0 -0.789773 -2.307316 0.016327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254106 0.6885918 0.5673280 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008086152 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000011 0.000003 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) = -0.789677632101E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041505 -0.000019357 -0.000002004 2 6 -0.000034388 -0.000025980 0.000006215 3 6 0.000011814 0.000032850 0.000013896 4 6 -0.000025259 0.000001207 0.000000904 5 6 -0.000022904 -0.000030327 0.000004657 6 6 0.000002515 0.000043835 0.000004061 7 1 -0.000007335 0.000001091 0.000000599 8 1 0.000002423 0.000002523 -0.000002431 9 1 0.000008215 0.000003680 -0.000003785 10 1 -0.000000066 -0.000005647 -0.000005295 11 8 0.000007235 -0.000029748 0.000037483 12 16 -0.000039174 -0.000023428 -0.000025860 13 8 0.000028822 0.000018157 0.000029746 14 6 0.000002438 -0.000005169 -0.000062344 15 1 0.000005926 -0.000001758 0.000021175 16 1 0.000007161 0.000010450 0.000016086 17 6 0.000007337 0.000043816 -0.000048110 18 1 0.000002518 -0.000004765 0.000008768 19 1 0.000001218 -0.000011430 0.000006238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062344 RMS 0.000021447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044869 RMS 0.000010146 Search for a local minimum. Step number 34 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 DE= -1.56D-07 DEPred=-1.34D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.28D-03 DXMaxT set to 2.25D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00109 0.00592 0.00903 0.01893 0.01967 Eigenvalues --- 0.02017 0.02127 0.02153 0.02195 0.02283 Eigenvalues --- 0.02378 0.04660 0.04858 0.06294 0.07147 Eigenvalues --- 0.07314 0.10086 0.10984 0.11225 0.12177 Eigenvalues --- 0.12808 0.14790 0.15993 0.16000 0.16044 Eigenvalues --- 0.16507 0.21582 0.22001 0.22590 0.23343 Eigenvalues --- 0.24408 0.25285 0.32313 0.33625 0.33660 Eigenvalues --- 0.33685 0.33799 0.33894 0.36617 0.37419 Eigenvalues --- 0.37592 0.39213 0.39858 0.40463 0.41077 Eigenvalues --- 0.42763 0.45123 0.48491 0.53867 0.60033 Eigenvalues --- 0.86074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.14204200D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31227 -0.24998 -0.14607 0.11402 -0.03023 Iteration 1 RMS(Cart)= 0.00019709 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63736 -0.00002 -0.00006 -0.00003 -0.00009 2.63728 R2 2.64457 0.00002 0.00004 0.00005 0.00009 2.64466 R3 2.05839 0.00000 0.00001 0.00000 0.00001 2.05841 R4 2.65577 0.00002 0.00005 0.00004 0.00010 2.65587 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05672 R6 2.66185 -0.00001 -0.00003 -0.00002 -0.00005 2.66180 R7 2.80356 0.00001 0.00000 0.00002 0.00002 2.80358 R8 2.64713 0.00000 0.00003 -0.00001 0.00002 2.64715 R9 2.83889 0.00000 0.00003 0.00000 0.00002 2.83891 R10 2.63837 -0.00002 -0.00005 -0.00003 -0.00008 2.63828 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17324 -0.00002 -0.00018 0.00009 -0.00010 3.17315 R14 2.70764 -0.00002 -0.00006 -0.00006 -0.00012 2.70753 R15 2.76827 0.00004 0.00002 0.00004 0.00006 2.76833 R16 3.48008 -0.00003 0.00002 -0.00014 -0.00012 3.47995 R17 2.09531 -0.00001 -0.00005 -0.00001 -0.00006 2.09525 R18 2.09189 0.00002 0.00002 0.00006 0.00008 2.09197 R19 2.10306 0.00001 -0.00003 0.00005 0.00001 2.10307 R20 2.08979 0.00001 0.00003 0.00002 0.00005 2.08984 A1 2.09813 0.00000 0.00001 0.00000 0.00002 2.09815 A2 2.09214 0.00001 0.00005 0.00003 0.00008 2.09221 A3 2.09292 -0.00001 -0.00007 -0.00003 -0.00010 2.09282 A4 2.09962 0.00000 0.00000 -0.00002 -0.00001 2.09961 A5 2.08980 0.00001 0.00003 0.00002 0.00005 2.08985 A6 2.09374 0.00000 -0.00003 -0.00001 -0.00004 2.09370 A7 2.08227 0.00000 -0.00003 0.00001 -0.00002 2.08225 A8 2.09671 -0.00001 -0.00010 0.00000 -0.00009 2.09661 A9 2.10378 0.00001 0.00013 -0.00001 0.00012 2.10390 A10 2.09507 0.00000 0.00003 0.00001 0.00004 2.09511 A11 2.08070 -0.00002 -0.00008 -0.00007 -0.00015 2.08056 A12 2.10674 0.00002 0.00005 0.00006 0.00011 2.10685 A13 2.09844 0.00000 -0.00001 0.00000 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00005 -0.00004 -0.00009 2.09337 A15 2.09128 0.00001 0.00006 0.00004 0.00010 2.09139 A16 2.09265 0.00000 0.00000 0.00001 0.00000 2.09265 A17 2.09539 -0.00001 -0.00005 -0.00003 -0.00008 2.09531 A18 2.09513 0.00001 0.00006 0.00002 0.00008 2.09521 A19 2.08399 0.00002 0.00013 -0.00002 0.00011 2.08410 A20 1.91211 0.00000 0.00002 -0.00008 -0.00006 1.91206 A21 1.77654 -0.00002 -0.00006 -0.00003 -0.00010 1.77644 A22 1.80185 0.00000 0.00001 0.00005 0.00006 1.80191 A23 1.90099 0.00001 0.00004 0.00000 0.00004 1.90102 A24 1.97776 0.00000 0.00003 0.00005 0.00008 1.97784 A25 1.96481 0.00000 -0.00006 -0.00002 -0.00008 1.96472 A26 1.79450 0.00001 0.00012 0.00003 0.00015 1.79465 A27 1.91535 -0.00001 -0.00005 0.00004 -0.00001 1.91534 A28 1.90247 -0.00001 -0.00007 -0.00010 -0.00016 1.90231 A29 1.98097 0.00001 0.00011 0.00003 0.00014 1.98112 A30 1.91825 -0.00001 -0.00003 -0.00003 -0.00006 1.91819 A31 1.96192 -0.00001 -0.00007 -0.00001 -0.00008 1.96184 A32 1.89511 0.00000 0.00005 0.00000 0.00004 1.89515 A33 1.87168 0.00000 -0.00002 0.00007 0.00005 1.87173 A34 1.82847 0.00000 -0.00004 -0.00006 -0.00011 1.82836 D1 0.00437 0.00000 0.00007 -0.00013 -0.00005 0.00432 D2 3.13710 0.00000 -0.00003 0.00017 0.00014 3.13724 D3 -3.13570 0.00000 0.00010 -0.00020 -0.00010 -3.13580 D4 -0.00297 0.00000 -0.00001 0.00010 0.00010 -0.00287 D5 0.01105 0.00000 -0.00005 -0.00007 -0.00012 0.01093 D6 -3.13642 0.00000 -0.00005 -0.00012 -0.00017 -3.13659 D7 -3.13207 0.00000 -0.00008 0.00000 -0.00008 -3.13215 D8 0.00365 0.00000 -0.00007 -0.00005 -0.00013 0.00352 D9 -0.01722 0.00000 0.00001 0.00020 0.00020 -0.01702 D10 3.09323 0.00001 0.00006 0.00023 0.00029 3.09352 D11 3.13325 0.00000 0.00011 -0.00011 0.00001 3.13325 D12 -0.03948 0.00000 0.00017 -0.00008 0.00009 -0.03939 D13 0.01482 0.00000 -0.00011 -0.00007 -0.00018 0.01464 D14 -3.08776 0.00000 -0.00007 -0.00010 -0.00017 -3.08793 D15 -3.09551 -0.00001 -0.00016 -0.00010 -0.00026 -3.09577 D16 0.08510 -0.00001 -0.00012 -0.00013 -0.00025 0.08485 D17 2.46465 0.00000 0.00033 -0.00006 0.00027 2.46492 D18 -1.69262 0.00000 0.00044 -0.00006 0.00038 -1.69224 D19 0.33657 -0.00001 0.00032 -0.00017 0.00016 0.33673 D20 -0.70847 0.00000 0.00038 -0.00003 0.00035 -0.70811 D21 1.41745 0.00001 0.00049 -0.00003 0.00046 1.41791 D22 -2.83655 -0.00001 0.00038 -0.00013 0.00024 -2.83631 D23 0.00043 0.00000 0.00013 -0.00013 0.00000 0.00043 D24 -3.13907 0.00000 0.00000 0.00019 0.00019 -3.13888 D25 3.10242 0.00000 0.00009 -0.00010 -0.00001 3.10241 D26 -0.03709 0.00000 -0.00004 0.00022 0.00018 -0.03691 D27 0.83995 -0.00001 -0.00013 0.00016 0.00003 0.83997 D28 2.82563 0.00001 0.00006 0.00023 0.00029 2.82592 D29 -1.28849 0.00000 -0.00006 0.00012 0.00006 -1.28843 D30 -2.26236 -0.00001 -0.00010 0.00013 0.00003 -2.26233 D31 -0.27668 0.00001 0.00010 0.00020 0.00029 -0.27638 D32 1.89239 0.00000 -0.00002 0.00009 0.00007 1.89246 D33 -0.01342 0.00000 -0.00005 0.00020 0.00015 -0.01328 D34 3.13405 0.00000 -0.00006 0.00025 0.00020 3.13424 D35 3.12608 0.00000 0.00008 -0.00012 -0.00004 3.12604 D36 -0.00964 0.00000 0.00008 -0.00007 0.00001 -0.00962 D37 -1.43346 0.00000 0.00028 -0.00010 0.00018 -1.43328 D38 0.46560 -0.00001 0.00027 -0.00009 0.00018 0.46578 D39 -1.10370 0.00000 -0.00008 -0.00005 -0.00013 -1.10382 D40 3.07689 -0.00001 -0.00019 -0.00013 -0.00032 3.07657 D41 1.05444 0.00000 -0.00016 -0.00005 -0.00021 1.05424 D42 0.41618 0.00000 -0.00041 0.00011 -0.00030 0.41588 D43 -1.72258 0.00000 -0.00048 0.00013 -0.00035 -1.72293 D44 2.59372 0.00001 -0.00044 0.00017 -0.00027 2.59346 D45 2.39890 0.00000 -0.00041 0.00003 -0.00037 2.39852 D46 0.26014 -0.00001 -0.00048 0.00005 -0.00042 0.25972 D47 -1.70674 0.00000 -0.00044 0.00009 -0.00034 -1.70708 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-3.062945D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3962 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6792 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4649 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8416 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2141 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8705 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9153 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2994 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7364 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9622 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3053 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1325 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5379 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0389 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2155 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7073 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2319 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9462 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8217 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0569 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0422 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.404 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.5561 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.7885 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.2385 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.9185 -DE/DX = 0.0 ! ! A24 A(4,14,15) 113.3171 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.5751 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.817 -DE/DX = 0.0 ! ! A27 A(11,14,16) 109.7414 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0037 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5014 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.9077 -DE/DX = 0.0 ! ! A31 A(3,17,19) 112.41 -DE/DX = 0.0 ! ! A32 A(12,17,18) 108.5819 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.2393 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7635 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2504 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7427 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6623 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.17 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6329 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7038 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4544 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2089 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9869 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.2289 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5219 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -2.2622 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.849 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -176.9155 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -177.3595 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 4.8761 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 141.2142 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -96.9798 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 19.2841 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -40.5921 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 81.2138 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -162.5223 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0247 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.8556 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.7553 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.1249 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 48.1253 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 161.8967 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -73.8251 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -129.6238 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -15.8524 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 108.4258 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7691 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5676 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.1113 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.552 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -82.131 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.6769 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) -63.2373 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 176.2926 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 60.4151 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 23.8452 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -98.6966 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 148.6094 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) 137.4468 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 14.905 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) -97.789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.226241 -1.212806 -0.214436 2 6 0 -2.832604 -1.237276 -0.143982 3 6 0 -2.109507 -0.042465 0.012974 4 6 0 -2.804834 1.180852 0.077292 5 6 0 -4.203566 1.197153 0.002951 6 6 0 -4.914186 0.003249 -0.134485 7 1 0 -4.779982 -2.143586 -0.330605 8 1 0 -2.305705 -2.187788 -0.202772 9 1 0 -4.739722 2.144404 0.050485 10 1 0 -6.001343 0.018906 -0.184873 11 8 0 -0.992326 2.454210 -0.816552 12 16 0 0.219643 1.294876 -0.734014 13 8 0 1.243996 1.723528 0.221445 14 6 0 -2.026808 2.462256 0.174793 15 1 0 -2.620894 3.358167 -0.096905 16 1 0 -1.582796 2.614598 1.177317 17 6 0 -0.632613 -0.078148 0.149089 18 1 0 -0.350099 -0.037319 1.224749 19 1 0 -0.197919 -1.025384 -0.220688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395631 0.000000 3 C 2.429399 1.405375 0.000000 4 C 2.799125 2.428390 1.408588 0.000000 5 C 2.419849 2.797779 2.433482 1.400801 0.000000 6 C 1.399447 2.423216 2.808925 2.425069 1.396164 7 H 1.089255 2.156040 3.415289 3.888378 3.406472 8 H 2.153876 1.088371 2.165052 3.416914 3.886132 9 H 3.406568 3.887245 3.420794 2.161699 1.089499 10 H 2.160781 3.408896 3.897345 3.411234 2.157671 11 O 4.926231 4.179240 2.858250 2.388636 3.544551 12 S 5.130723 4.009507 2.787725 3.133478 4.485248 13 O 6.223788 5.051591 3.795810 4.087579 5.477294 14 C 4.300591 3.799666 2.511305 1.502274 2.523547 15 H 4.846106 4.600558 3.440623 2.192003 2.680448 16 H 4.855286 4.259670 2.948407 2.181527 3.202613 17 C 3.785995 2.503883 1.483582 2.511729 3.794662 18 H 4.298546 3.078336 2.136338 2.970912 4.226810 19 H 4.032685 2.644305 2.162151 3.428159 4.586381 6 7 8 9 10 6 C 0.000000 7 H 2.159949 0.000000 8 H 3.407268 2.477971 0.000000 9 H 2.156199 4.305080 4.975587 0.000000 10 H 1.088437 2.487837 4.304365 2.482906 0.000000 11 O 4.674763 5.976807 4.863110 3.858848 5.605352 12 S 5.327657 6.081284 4.334576 5.092390 6.374192 13 O 6.403846 7.179669 5.298937 6.000937 7.454245 14 C 3.805169 5.389729 4.673676 2.734297 4.679342 15 H 4.063997 5.914860 5.555913 2.446298 4.752455 16 H 4.431493 5.927576 5.048777 3.384822 5.302522 17 C 4.291725 4.657984 2.715442 4.670953 5.379982 18 H 4.762357 5.145809 3.238322 5.040595 5.824667 19 H 4.827908 4.717814 2.407129 5.545184 5.896741 11 12 13 14 15 11 O 0.000000 12 S 1.679208 0.000000 13 O 2.571473 1.464904 0.000000 14 C 1.432823 2.689842 3.353514 0.000000 15 H 1.996813 3.568155 4.208416 1.108789 0.000000 16 H 2.085639 2.940007 3.114233 1.106983 1.803936 17 C 2.733989 1.841577 2.602486 2.897947 3.977692 18 H 3.284370 2.436412 2.578438 3.187733 4.293321 19 H 3.618523 2.412771 3.135461 3.957888 5.010154 16 17 18 19 16 H 0.000000 17 C 3.034960 0.000000 18 H 2.924800 1.112891 0.000000 19 H 4.137846 1.105870 1.757475 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998009 -0.931136 0.162538 2 6 0 1.724874 -1.489825 0.040969 3 6 0 0.605328 -0.665304 -0.163634 4 6 0 0.779323 0.731207 -0.223655 5 6 0 2.060137 1.284322 -0.097869 6 6 0 3.168624 0.455802 0.086751 7 1 0 3.861584 -1.577144 0.315476 8 1 0 1.601650 -2.569750 0.096908 9 1 0 2.192692 2.364820 -0.142162 10 1 0 4.163286 0.888450 0.177077 11 8 0 -1.418238 1.211361 0.579940 12 16 0 -2.087325 -0.325070 0.472973 13 8 0 -3.157699 -0.325227 -0.527148 14 6 0 -0.426587 1.614655 -0.372408 15 1 0 -0.233947 2.670674 -0.094689 16 1 0 -0.853605 1.582530 -1.393209 17 6 0 -0.737603 -1.266493 -0.353694 18 1 0 -0.969827 -1.339590 -1.439629 19 1 0 -0.789773 -2.307316 0.016327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254106 0.6885918 0.5673280 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16077 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91672 -0.87001 -0.80692 -0.78786 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49443 Alpha occ. eigenvalues -- -0.47522 -0.46837 -0.45469 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35816 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04473 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13385 0.15742 Alpha virt. eigenvalues -- 0.16470 0.16926 0.17406 0.17635 0.18301 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19952 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207562 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904319 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100448 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125108 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166727 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846408 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851097 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849141 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558784 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779729 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703540 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020740 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845403 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861599 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611860 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790867 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811379 Mulliken charges: 1 1 C -0.111163 2 C -0.207562 3 C 0.095681 4 C -0.100448 5 C -0.125108 6 C -0.166727 7 H 0.145876 8 H 0.153592 9 H 0.148903 10 H 0.150859 11 O -0.558784 12 S 1.220271 13 O -0.703540 14 C -0.020740 15 H 0.154597 16 H 0.138401 17 C -0.611860 18 H 0.209133 19 H 0.188621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053970 3 C 0.095681 4 C -0.100448 5 C 0.023794 6 C -0.015869 11 O -0.558784 12 S 1.220271 13 O -0.703540 14 C 0.272258 17 C -0.214106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9706 Y= -0.9217 Z= 0.8317 Tot= 4.1602 N-N= 3.411008086152D+02 E-N=-6.104190605606D+02 KE=-3.436851735480D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8O2S1|ZWL115|23-Jan-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-4.2262409416,-1.212805839,-0.2144361218| C,-2.8326040682,-1.2372761265,-0.143982166|C,-2.1095067539,-0.04246461 ,0.0129742503|C,-2.8048341541,1.180852037,0.0772923345|C,-4.2035662779 ,1.1971525437,0.0029505507|C,-4.914185703,0.0032494425,-0.1344848811|H ,-4.7799823273,-2.1435863523,-0.3306054861|H,-2.3057052211,-2.18778787 88,-0.2027717336|H,-4.7397218545,2.1444038725,0.0504845701|H,-6.001342 8421,0.0189059767,-0.184873047|O,-0.9923262354,2.4542103257,-0.8165517 434|S,0.2196432235,1.2948756245,-0.7340139328|O,1.2439961415,1.7235280 011,0.2214446503|C,-2.0268084913,2.4622563359,0.1747927505|H,-2.620894 3179,3.3581667476,-0.0969054703|H,-1.5827955303,2.6145980507,1.1773171 061|C,-0.6326128818,-0.078148341,0.1490886957|H,-0.3500993486,-0.03731 89272,1.2247492223|H,-0.197918736,-1.0253836428,-0.2206876384||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.267e-009|RMSF=2.145e- 005|Dipole=-1.3135294,-0.9406355,-0.2622719|PG=C01 [X(C8H8O2S1)]||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:08:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\Exercise 3\DA_pdt_opt_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.2262409416,-1.212805839,-0.2144361218 C,0,-2.8326040682,-1.2372761265,-0.143982166 C,0,-2.1095067539,-0.04246461,0.0129742503 C,0,-2.8048341541,1.180852037,0.0772923345 C,0,-4.2035662779,1.1971525437,0.0029505507 C,0,-4.914185703,0.0032494425,-0.1344848811 H,0,-4.7799823273,-2.1435863523,-0.3306054861 H,0,-2.3057052211,-2.1877878788,-0.2027717336 H,0,-4.7397218545,2.1444038725,0.0504845701 H,0,-6.0013428421,0.0189059767,-0.184873047 O,0,-0.9923262354,2.4542103257,-0.8165517434 S,0,0.2196432235,1.2948756245,-0.7340139328 O,0,1.2439961415,1.7235280011,0.2214446503 C,0,-2.0268084913,2.4622563359,0.1747927505 H,0,-2.6208943179,3.3581667476,-0.0969054703 H,0,-1.5827955303,2.6145980507,1.1773171061 C,0,-0.6326128818,-0.078148341,0.1490886957 H,0,-0.3500993486,-0.0373189272,1.2247492223 H,0,-0.197918736,-1.0253836428,-0.2206876384 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3994 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3962 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6792 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4649 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8416 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1129 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2141 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8705 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9153 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2994 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7364 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9622 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3053 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.1325 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.5379 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0389 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.2155 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.7073 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2319 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9462 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8217 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0569 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0422 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 119.404 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.5561 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 101.7885 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 103.2385 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 108.9185 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 113.3171 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 112.5751 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 102.817 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 109.7414 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.0037 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.5014 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.9077 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 112.41 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 108.5819 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 107.2393 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 104.7635 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2504 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.7427 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.6623 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.17 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6329 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7038 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4544 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2089 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9869 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 177.2289 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5219 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -2.2622 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.849 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -176.9155 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -177.3595 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 4.8761 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 141.2142 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -96.9798 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 19.2841 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -40.5921 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 81.2138 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -162.5223 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0247 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.8556 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 177.7553 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -2.1249 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) 48.1253 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 161.8967 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -73.8251 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) -129.6238 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -15.8524 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 108.4258 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7691 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.5676 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.1113 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.552 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) -82.131 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) 26.6769 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) -63.2373 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) 176.2926 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 60.4151 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 23.8452 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -98.6966 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) 148.6094 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) 137.4468 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 14.905 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) -97.789 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 -4.226241 -1.212806 -0.214436 2 6 0 -2.832604 -1.237276 -0.143982 3 6 0 -2.109507 -0.042465 0.012974 4 6 0 -2.804834 1.180852 0.077292 5 6 0 -4.203566 1.197153 0.002951 6 6 0 -4.914186 0.003249 -0.134485 7 1 0 -4.779982 -2.143586 -0.330605 8 1 0 -2.305705 -2.187788 -0.202772 9 1 0 -4.739722 2.144404 0.050485 10 1 0 -6.001343 0.018906 -0.184873 11 8 0 -0.992326 2.454210 -0.816552 12 16 0 0.219643 1.294876 -0.734014 13 8 0 1.243996 1.723528 0.221445 14 6 0 -2.026808 2.462256 0.174793 15 1 0 -2.620894 3.358167 -0.096905 16 1 0 -1.582796 2.614598 1.177317 17 6 0 -0.632613 -0.078148 0.149089 18 1 0 -0.350099 -0.037319 1.224749 19 1 0 -0.197919 -1.025384 -0.220688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395631 0.000000 3 C 2.429399 1.405375 0.000000 4 C 2.799125 2.428390 1.408588 0.000000 5 C 2.419849 2.797779 2.433482 1.400801 0.000000 6 C 1.399447 2.423216 2.808925 2.425069 1.396164 7 H 1.089255 2.156040 3.415289 3.888378 3.406472 8 H 2.153876 1.088371 2.165052 3.416914 3.886132 9 H 3.406568 3.887245 3.420794 2.161699 1.089499 10 H 2.160781 3.408896 3.897345 3.411234 2.157671 11 O 4.926231 4.179240 2.858250 2.388636 3.544551 12 S 5.130723 4.009507 2.787725 3.133478 4.485248 13 O 6.223788 5.051591 3.795810 4.087579 5.477294 14 C 4.300591 3.799666 2.511305 1.502274 2.523547 15 H 4.846106 4.600558 3.440623 2.192003 2.680448 16 H 4.855286 4.259670 2.948407 2.181527 3.202613 17 C 3.785995 2.503883 1.483582 2.511729 3.794662 18 H 4.298546 3.078336 2.136338 2.970912 4.226810 19 H 4.032685 2.644305 2.162151 3.428159 4.586381 6 7 8 9 10 6 C 0.000000 7 H 2.159949 0.000000 8 H 3.407268 2.477971 0.000000 9 H 2.156199 4.305080 4.975587 0.000000 10 H 1.088437 2.487837 4.304365 2.482906 0.000000 11 O 4.674763 5.976807 4.863110 3.858848 5.605352 12 S 5.327657 6.081284 4.334576 5.092390 6.374192 13 O 6.403846 7.179669 5.298937 6.000937 7.454245 14 C 3.805169 5.389729 4.673676 2.734297 4.679342 15 H 4.063997 5.914860 5.555913 2.446298 4.752455 16 H 4.431493 5.927576 5.048777 3.384822 5.302522 17 C 4.291725 4.657984 2.715442 4.670953 5.379982 18 H 4.762357 5.145809 3.238322 5.040595 5.824667 19 H 4.827908 4.717814 2.407129 5.545184 5.896741 11 12 13 14 15 11 O 0.000000 12 S 1.679208 0.000000 13 O 2.571473 1.464904 0.000000 14 C 1.432823 2.689842 3.353514 0.000000 15 H 1.996813 3.568155 4.208416 1.108789 0.000000 16 H 2.085639 2.940007 3.114233 1.106983 1.803936 17 C 2.733989 1.841577 2.602486 2.897947 3.977692 18 H 3.284370 2.436412 2.578438 3.187733 4.293321 19 H 3.618523 2.412771 3.135461 3.957888 5.010154 16 17 18 19 16 H 0.000000 17 C 3.034960 0.000000 18 H 2.924800 1.112891 0.000000 19 H 4.137846 1.105870 1.757475 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998009 -0.931136 0.162538 2 6 0 1.724874 -1.489825 0.040969 3 6 0 0.605328 -0.665304 -0.163634 4 6 0 0.779323 0.731207 -0.223655 5 6 0 2.060137 1.284322 -0.097869 6 6 0 3.168624 0.455802 0.086751 7 1 0 3.861584 -1.577144 0.315476 8 1 0 1.601650 -2.569750 0.096908 9 1 0 2.192692 2.364820 -0.142162 10 1 0 4.163286 0.888450 0.177077 11 8 0 -1.418238 1.211361 0.579940 12 16 0 -2.087325 -0.325070 0.472973 13 8 0 -3.157699 -0.325227 -0.527148 14 6 0 -0.426587 1.614655 -0.372408 15 1 0 -0.233947 2.670674 -0.094689 16 1 0 -0.853605 1.582530 -1.393209 17 6 0 -0.737603 -1.266493 -0.353694 18 1 0 -0.969827 -1.339590 -1.439629 19 1 0 -0.789773 -2.307316 0.016327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254106 0.6885918 0.5673280 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008086152 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_state\Exercise 3\DA_pdt_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677632141E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.63D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.20D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16077 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91672 -0.87001 -0.80692 -0.78786 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49443 Alpha occ. eigenvalues -- -0.47522 -0.46837 -0.45469 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35816 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04473 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13385 0.15742 Alpha virt. eigenvalues -- 0.16470 0.16926 0.17406 0.17635 0.18301 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19952 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207562 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904319 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100448 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125108 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166727 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846408 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851098 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849141 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558784 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779729 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703540 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020740 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845403 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861599 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611860 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790867 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811379 Mulliken charges: 1 1 C -0.111163 2 C -0.207562 3 C 0.095681 4 C -0.100448 5 C -0.125108 6 C -0.166727 7 H 0.145876 8 H 0.153592 9 H 0.148902 10 H 0.150859 11 O -0.558784 12 S 1.220271 13 O -0.703540 14 C -0.020740 15 H 0.154597 16 H 0.138401 17 C -0.611860 18 H 0.209133 19 H 0.188621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053970 3 C 0.095681 4 C -0.100448 5 C 0.023794 6 C -0.015869 11 O -0.558784 12 S 1.220271 13 O -0.703540 14 C 0.272258 17 C -0.214106 APT charges: 1 1 C -0.104352 2 C -0.271643 3 C 0.210322 4 C -0.146001 5 C -0.105695 6 C -0.263730 7 H 0.181978 8 H 0.180923 9 H 0.173432 10 H 0.194149 11 O -0.760379 12 S 1.587573 13 O -0.817131 14 C 0.101571 15 H 0.129606 16 H 0.108382 17 C -0.820833 18 H 0.207772 19 H 0.214034 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077626 2 C -0.090720 3 C 0.210322 4 C -0.146001 5 C 0.067737 6 C -0.069581 11 O -0.760379 12 S 1.587573 13 O -0.817131 14 C 0.339558 17 C -0.399027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9706 Y= -0.9217 Z= 0.8317 Tot= 4.1602 N-N= 3.411008086152D+02 E-N=-6.104190605695D+02 KE=-3.436851735628D+01 Exact polarizability: 142.021 3.481 102.856 8.198 0.302 38.575 Approx polarizability: 106.391 5.824 95.496 10.281 0.277 30.854 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 --- -1.0676 -0.6308 -0.1857 0.1898 0.9823 1.8961 Low frequencies --- 46.0352 115.6876 147.1061 Diagonal vibrational polarizability: 36.8779447 35.4841077 54.3631178 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 -- 46.0352 115.6876 147.1061 Red. masses -- 5.4286 4.9226 3.6124 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5150 3.4707 5.3380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.11 -0.06 0.05 0.21 0.00 0.04 -0.03 2 6 -0.03 -0.01 -0.05 -0.04 0.02 0.16 0.04 -0.02 -0.16 3 6 0.00 0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 -0.09 4 6 0.02 0.02 -0.06 -0.02 0.00 -0.14 -0.04 -0.05 -0.08 5 6 0.01 0.00 0.10 -0.02 0.01 -0.20 -0.09 0.01 0.10 6 6 -0.02 -0.02 0.19 -0.04 0.03 -0.03 -0.07 0.06 0.17 7 1 -0.06 -0.04 0.17 -0.08 0.07 0.42 0.03 0.07 -0.05 8 1 -0.05 -0.01 -0.12 -0.05 0.03 0.31 0.10 -0.03 -0.28 9 1 0.03 0.00 0.16 -0.02 0.00 -0.36 -0.15 0.02 0.19 10 1 -0.02 -0.04 0.32 -0.04 0.04 -0.06 -0.11 0.11 0.36 11 8 0.01 0.05 -0.15 0.13 -0.12 0.19 0.08 -0.01 0.04 12 16 0.09 -0.01 0.04 0.04 -0.08 -0.01 0.02 0.02 0.05 13 8 -0.14 -0.12 0.29 0.03 0.20 0.00 0.09 0.17 -0.02 14 6 0.02 0.01 -0.14 -0.06 -0.03 0.01 -0.07 -0.10 -0.16 15 1 0.01 0.02 -0.20 -0.06 -0.03 0.00 -0.09 -0.04 -0.39 16 1 0.05 -0.05 -0.15 -0.23 -0.03 0.08 -0.17 -0.32 -0.11 17 6 -0.01 0.09 -0.25 -0.01 0.01 -0.18 -0.01 -0.09 0.09 18 1 -0.06 0.34 -0.25 0.00 0.20 -0.19 -0.10 -0.26 0.12 19 1 -0.05 0.01 -0.49 -0.02 -0.05 -0.36 0.03 -0.03 0.27 4 5 6 A A A Frequencies -- 236.7035 270.8028 296.5105 Red. masses -- 3.9024 4.8800 5.1598 Frc consts -- 0.1288 0.2109 0.2673 IR Inten -- 13.4782 3.1897 19.9406 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.12 -0.09 -0.06 -0.08 0.01 -0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 -0.03 0.10 -0.02 0.04 0.01 3 6 0.04 -0.05 0.15 -0.05 0.03 0.05 0.02 0.09 0.02 4 6 0.02 -0.04 0.14 -0.08 0.03 0.06 0.11 0.08 -0.03 5 6 -0.01 0.01 0.13 -0.08 0.00 0.10 0.11 0.05 0.05 6 6 0.05 0.04 -0.11 -0.09 -0.06 -0.09 0.08 -0.02 0.03 7 1 0.13 0.05 -0.31 -0.08 -0.07 -0.20 -0.01 -0.07 -0.13 8 1 0.10 0.00 0.24 -0.17 -0.02 0.20 -0.07 0.05 0.03 9 1 -0.07 0.03 0.23 -0.05 0.00 0.21 0.15 0.04 0.10 10 1 0.05 0.06 -0.29 -0.06 -0.09 -0.22 0.10 -0.07 0.06 11 8 -0.04 -0.02 -0.07 -0.04 0.10 0.04 0.21 -0.13 0.16 12 16 -0.02 -0.05 -0.03 0.12 0.01 0.08 -0.15 0.06 0.01 13 8 -0.11 0.21 0.07 0.29 -0.10 -0.12 -0.07 -0.19 -0.08 14 6 -0.02 -0.13 -0.09 -0.09 0.00 -0.07 -0.03 -0.12 -0.13 15 1 -0.11 -0.06 -0.31 -0.12 0.06 -0.29 -0.19 -0.02 -0.46 16 1 0.05 -0.37 -0.12 -0.13 -0.21 -0.06 -0.17 -0.49 -0.05 17 6 0.02 0.02 -0.08 -0.01 0.06 -0.10 -0.03 0.17 0.01 18 1 0.15 0.24 -0.12 -0.04 0.37 -0.13 -0.03 0.29 0.00 19 1 -0.05 -0.04 -0.27 -0.07 -0.04 -0.41 -0.04 0.14 -0.10 7 8 9 A A A Frequencies -- 341.0971 351.3916 431.1088 Red. masses -- 3.8767 4.5276 3.4633 Frc consts -- 0.2657 0.3294 0.3792 IR Inten -- 7.5893 13.1188 39.4410 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.07 -0.01 0.07 -0.08 -0.01 -0.06 0.07 2 6 0.16 -0.08 -0.07 0.00 -0.02 0.15 0.00 -0.03 -0.08 3 6 0.06 -0.18 0.01 -0.04 -0.11 -0.04 0.04 0.05 0.07 4 6 -0.03 -0.16 0.05 -0.06 -0.11 -0.06 -0.05 0.07 0.14 5 6 -0.07 -0.05 -0.10 -0.14 0.00 0.15 -0.01 -0.01 -0.05 6 6 0.00 0.07 0.01 -0.07 0.07 -0.07 -0.04 -0.07 -0.03 7 1 0.15 0.15 0.19 0.04 0.11 -0.19 -0.02 -0.05 0.17 8 1 0.29 -0.10 -0.20 0.05 -0.01 0.42 -0.03 -0.04 -0.30 9 1 -0.16 -0.05 -0.26 -0.26 0.03 0.40 0.08 -0.03 -0.21 10 1 -0.04 0.17 0.02 -0.08 0.12 -0.16 -0.02 -0.07 -0.12 11 8 -0.08 0.11 0.07 0.19 0.00 0.09 -0.02 0.10 0.15 12 16 -0.05 0.11 0.03 0.06 0.11 -0.11 0.09 0.03 -0.13 13 8 0.02 -0.07 -0.05 -0.08 -0.11 0.05 -0.08 -0.03 0.06 14 6 0.01 -0.11 0.07 0.08 0.06 0.02 -0.13 -0.03 -0.01 15 1 0.13 -0.10 -0.01 0.23 0.01 0.12 -0.20 0.08 -0.41 16 1 0.01 -0.12 0.07 -0.01 0.23 0.06 -0.18 -0.41 0.01 17 6 -0.03 0.08 -0.09 -0.03 -0.12 -0.05 0.10 -0.02 0.00 18 1 -0.06 0.42 -0.12 -0.03 -0.30 -0.03 0.23 -0.31 0.00 19 1 -0.23 0.00 -0.38 -0.11 -0.05 0.15 0.09 0.06 0.27 10 11 12 A A A Frequencies -- 445.6574 468.6495 558.2986 Red. masses -- 3.0375 3.5952 4.0350 Frc consts -- 0.3554 0.4652 0.7410 IR Inten -- 9.8764 0.2468 5.8640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.13 -0.14 0.10 0.14 -0.03 0.09 -0.10 2 6 -0.04 -0.03 -0.02 -0.08 0.01 -0.14 -0.09 0.15 0.06 3 6 -0.06 -0.01 0.26 -0.10 -0.02 0.02 -0.15 -0.01 -0.09 4 6 -0.02 -0.02 0.06 0.05 -0.03 0.22 0.08 -0.04 0.07 5 6 -0.03 0.03 -0.15 0.01 0.08 0.04 0.13 -0.05 -0.07 6 6 -0.08 0.04 0.16 0.01 0.07 -0.14 0.19 0.07 0.11 7 1 0.00 0.02 -0.42 -0.19 0.10 0.43 -0.11 -0.07 -0.28 8 1 0.01 -0.04 -0.21 0.03 -0.02 -0.43 -0.04 0.15 0.26 9 1 -0.01 0.01 -0.49 -0.05 0.08 -0.04 0.08 -0.04 -0.24 10 1 -0.11 0.05 0.42 0.08 -0.02 -0.45 0.18 0.02 0.30 11 8 0.10 -0.04 -0.03 0.11 -0.07 -0.08 -0.08 0.13 0.07 12 16 0.04 -0.01 -0.03 0.01 0.00 0.02 0.02 -0.01 -0.01 13 8 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.02 -0.02 0.00 14 6 0.06 0.04 -0.02 0.13 -0.03 -0.01 0.03 -0.11 0.06 15 1 0.07 0.02 0.05 0.03 0.00 -0.08 0.02 -0.04 -0.22 16 1 0.08 0.11 -0.03 0.27 -0.15 -0.07 0.05 -0.36 0.05 17 6 -0.02 0.00 0.01 -0.09 -0.06 -0.01 -0.12 -0.15 -0.10 18 1 0.17 0.21 -0.05 -0.11 -0.06 0.00 -0.20 -0.34 -0.06 19 1 -0.11 -0.07 -0.21 -0.07 -0.07 -0.02 -0.07 -0.09 0.07 13 14 15 A A A Frequencies -- 578.4933 643.4109 692.1655 Red. masses -- 5.4970 7.7104 4.5225 Frc consts -- 1.0839 1.8806 1.2766 IR Inten -- 5.6281 72.2346 23.6853 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 0.08 -0.05 0.03 0.03 0.09 -0.08 -0.03 2 6 0.08 0.25 -0.06 0.00 -0.06 -0.05 0.06 -0.02 0.08 3 6 -0.14 0.02 0.13 0.00 -0.02 0.10 0.08 0.01 -0.21 4 6 -0.18 0.03 0.01 0.05 -0.04 -0.16 -0.06 0.06 0.28 5 6 -0.05 -0.28 0.05 0.00 0.03 0.05 -0.05 0.04 -0.06 6 6 0.17 -0.06 -0.01 0.00 0.03 -0.05 -0.14 -0.04 0.05 7 1 0.11 -0.15 0.10 -0.04 0.07 0.17 0.16 0.01 -0.18 8 1 0.11 0.22 -0.33 0.05 -0.07 -0.15 -0.03 0.00 0.30 9 1 -0.01 -0.27 0.00 -0.06 0.05 0.32 0.07 0.00 -0.50 10 1 0.09 0.15 -0.20 0.01 -0.01 -0.08 -0.16 0.02 0.03 11 8 0.09 -0.02 -0.01 0.13 0.44 0.12 0.12 0.06 -0.03 12 16 -0.02 0.00 0.02 -0.09 -0.25 -0.01 -0.10 -0.03 0.07 13 8 0.01 -0.01 -0.01 -0.07 -0.02 -0.05 -0.01 0.00 -0.03 14 6 -0.09 0.19 -0.11 0.13 0.11 -0.06 0.06 0.14 -0.04 15 1 -0.09 0.17 -0.04 0.46 0.12 -0.31 -0.07 0.20 -0.21 16 1 -0.15 0.26 -0.07 0.00 0.09 0.00 0.21 -0.08 -0.10 17 6 -0.09 -0.11 -0.04 -0.02 0.01 0.08 0.08 -0.10 -0.11 18 1 -0.04 0.10 -0.06 0.12 0.20 0.01 -0.14 -0.22 -0.03 19 1 -0.11 -0.16 -0.24 0.03 -0.09 -0.17 0.25 -0.04 0.05 16 17 18 A A A Frequencies -- 742.7537 798.4111 831.0018 Red. masses -- 4.7985 1.2223 5.2371 Frc consts -- 1.5597 0.4591 2.1308 IR Inten -- 26.7303 50.0249 8.1564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.03 -0.02 0.01 0.06 -0.22 0.17 -0.06 2 6 -0.01 -0.04 -0.01 0.00 -0.01 0.05 -0.05 -0.27 -0.01 3 6 0.01 0.03 0.15 0.01 0.00 -0.02 0.10 -0.08 -0.06 4 6 0.07 0.06 -0.14 0.00 -0.01 -0.04 -0.07 0.02 0.08 5 6 0.08 0.12 0.03 0.00 0.00 0.05 0.06 -0.15 0.03 6 6 -0.01 -0.01 -0.01 0.01 0.01 0.06 0.27 0.12 0.04 7 1 -0.02 -0.01 -0.08 0.06 -0.03 -0.54 -0.23 0.13 0.05 8 1 0.01 -0.06 -0.35 0.06 -0.04 -0.40 0.12 -0.25 0.28 9 1 0.14 0.11 0.15 0.03 -0.02 -0.34 -0.02 -0.14 -0.22 10 1 0.07 -0.15 -0.11 0.08 -0.04 -0.55 0.31 -0.02 0.02 11 8 -0.06 0.01 0.02 -0.01 0.01 0.01 0.01 -0.03 0.01 12 16 -0.09 0.10 0.06 0.00 -0.01 0.01 -0.01 0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 14 6 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 -0.14 0.19 -0.09 15 1 -0.02 -0.02 0.08 0.07 -0.05 0.08 -0.21 0.18 -0.04 16 1 -0.13 0.08 0.04 -0.05 0.10 0.01 -0.20 0.20 -0.05 17 6 0.20 -0.37 -0.16 -0.01 0.05 -0.03 0.11 0.00 0.05 18 1 0.25 -0.05 -0.16 -0.04 -0.15 0.00 0.09 0.19 0.03 19 1 0.20 -0.39 -0.39 0.01 0.11 0.18 0.07 -0.05 -0.12 19 20 21 A A A Frequencies -- 862.7394 881.2668 902.3397 Red. masses -- 1.7947 2.9469 1.4701 Frc consts -- 0.7870 1.3484 0.7052 IR Inten -- 82.7601 5.0260 11.6968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 0.09 -0.02 0.02 0.03 -0.02 -0.06 2 6 -0.01 -0.01 0.03 0.06 -0.14 0.06 0.03 -0.01 -0.09 3 6 0.00 0.03 0.08 -0.01 -0.10 0.04 -0.02 0.00 0.07 4 6 -0.03 -0.03 0.01 0.06 0.07 0.00 0.02 0.00 -0.02 5 6 -0.02 -0.07 -0.03 0.08 0.16 -0.04 0.02 0.05 0.10 6 6 0.03 0.02 -0.05 0.02 -0.01 -0.03 -0.01 0.00 0.04 7 1 -0.05 0.03 0.15 0.18 0.09 -0.04 -0.01 0.03 0.41 8 1 0.01 -0.02 -0.19 0.23 -0.17 -0.21 -0.06 0.03 0.54 9 1 -0.11 -0.04 0.25 0.18 0.15 0.27 0.11 0.01 -0.53 10 1 -0.03 0.07 0.35 0.03 -0.07 0.20 0.04 -0.05 -0.24 11 8 0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.01 0.01 0.01 12 16 -0.03 -0.01 0.04 0.02 -0.02 0.00 0.00 0.00 0.01 13 8 0.04 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 14 6 0.01 -0.02 -0.02 -0.08 0.15 -0.02 -0.03 -0.02 -0.04 15 1 0.08 -0.05 0.07 -0.30 0.19 -0.10 0.09 -0.07 0.13 16 1 0.03 0.07 -0.03 -0.10 0.00 -0.01 -0.09 0.18 0.00 17 6 0.05 0.09 -0.17 -0.22 -0.02 -0.06 -0.04 0.01 -0.06 18 1 0.21 -0.51 -0.11 -0.24 -0.27 -0.02 0.08 -0.19 -0.05 19 1 0.07 0.29 0.49 -0.42 0.06 0.17 -0.11 0.07 0.13 22 23 24 A A A Frequencies -- 949.1327 971.6146 984.8560 Red. masses -- 1.5609 1.7184 1.7035 Frc consts -- 0.8285 0.9558 0.9735 IR Inten -- 8.7872 6.7429 0.6967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.05 -0.01 -0.01 0.09 0.02 -0.02 -0.14 2 6 0.00 -0.02 -0.11 0.02 0.00 -0.08 -0.01 0.01 0.08 3 6 0.00 -0.01 0.05 0.00 0.01 0.00 0.00 0.01 -0.02 4 6 0.01 0.01 -0.04 -0.01 -0.01 0.11 -0.01 0.00 0.05 5 6 -0.02 -0.04 -0.08 0.05 0.04 -0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 0.01 0.01 0.00 -0.01 0.01 0.15 7 1 0.03 0.00 -0.24 0.05 -0.05 -0.43 -0.07 0.03 0.55 8 1 -0.04 0.02 0.47 -0.07 0.03 0.35 0.02 -0.02 -0.28 9 1 -0.08 -0.01 0.38 -0.01 0.06 0.40 -0.04 0.03 0.40 10 1 0.03 0.02 -0.46 0.04 -0.07 0.03 0.08 -0.06 -0.57 11 8 -0.01 -0.02 -0.02 0.02 0.03 0.02 0.01 0.01 0.01 12 16 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 14 6 0.05 0.06 0.07 -0.08 -0.08 -0.10 -0.03 -0.02 -0.03 15 1 -0.20 0.16 -0.23 0.24 -0.21 0.33 0.07 -0.06 0.10 16 1 0.13 -0.33 0.02 -0.13 0.46 -0.05 -0.03 0.14 -0.02 17 6 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 18 1 0.17 -0.11 -0.05 -0.01 0.00 0.00 -0.07 0.03 0.02 19 1 -0.08 0.05 0.08 -0.01 -0.01 -0.02 0.04 -0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1617 1068.0940 1084.5998 Red. masses -- 1.8412 6.4921 2.4206 Frc consts -- 1.1918 4.3637 1.6777 IR Inten -- 78.4766 151.3082 79.1428 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.01 0.03 0.11 -0.01 0.02 0.03 0.00 2 6 -0.08 0.04 0.01 -0.11 0.03 -0.02 -0.03 -0.05 -0.01 3 6 0.05 -0.08 -0.06 0.08 -0.10 0.02 0.02 0.00 0.06 4 6 0.04 0.06 0.01 0.07 0.11 -0.02 0.02 0.06 -0.04 5 6 -0.06 0.02 0.00 -0.12 -0.01 -0.01 -0.04 -0.01 0.01 6 6 0.02 -0.07 0.01 0.03 -0.11 0.01 0.03 -0.03 0.01 7 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 8 1 0.09 0.02 -0.08 0.21 0.00 0.05 0.11 -0.05 0.07 9 1 0.15 -0.01 -0.02 0.24 -0.06 0.00 0.08 -0.03 -0.01 10 1 -0.03 0.05 0.00 -0.11 0.21 -0.03 -0.03 0.11 -0.02 11 8 0.04 0.03 -0.02 0.04 0.04 -0.01 0.13 0.08 -0.09 12 16 -0.05 -0.01 -0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 13 8 0.08 0.00 0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 14 6 -0.06 -0.04 0.02 -0.03 -0.07 0.01 -0.16 -0.10 0.14 15 1 -0.10 -0.04 0.15 -0.36 -0.05 0.34 -0.33 -0.05 0.23 16 1 0.09 0.09 -0.04 0.30 0.03 -0.12 0.21 -0.01 -0.04 17 6 0.01 -0.02 0.03 0.04 -0.01 -0.03 -0.03 0.01 -0.03 18 1 0.65 0.06 -0.12 0.09 -0.11 -0.03 -0.59 -0.06 0.11 19 1 -0.60 0.03 0.04 -0.20 0.03 0.10 0.52 -0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0244 1131.3828 1150.4434 Red. masses -- 2.5071 1.3003 1.4232 Frc consts -- 1.8004 0.9806 1.1098 IR Inten -- 7.1140 20.5444 8.3577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.01 0.01 -0.03 0.00 -0.08 0.06 -0.01 2 6 0.08 -0.03 0.03 0.01 -0.01 0.00 0.06 0.04 0.01 3 6 -0.02 0.11 -0.05 -0.01 0.01 0.00 -0.02 0.03 -0.01 4 6 -0.07 -0.07 -0.02 0.01 -0.02 -0.02 -0.03 0.01 -0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 0.05 -0.08 0.01 6 6 0.02 0.12 -0.01 0.01 0.02 0.00 -0.09 -0.03 -0.01 7 1 0.15 0.12 0.00 0.03 0.01 0.00 0.27 0.51 0.00 8 1 -0.43 0.02 -0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 9 1 -0.39 0.06 -0.07 -0.18 0.02 -0.03 0.46 -0.13 0.06 10 1 0.12 -0.14 0.02 -0.01 0.05 -0.01 0.08 -0.41 0.04 11 8 0.10 0.04 -0.09 -0.04 0.01 0.09 0.01 0.01 0.00 12 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 14 6 -0.12 -0.04 0.12 0.03 0.01 -0.09 -0.01 -0.02 0.00 15 1 -0.21 0.02 0.04 -0.48 -0.01 0.34 -0.07 -0.02 0.08 16 1 0.09 -0.10 0.01 0.68 0.01 -0.34 0.15 -0.03 -0.07 17 6 -0.04 -0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 18 1 0.50 -0.02 -0.11 -0.04 0.03 0.01 0.12 -0.02 -0.03 19 1 -0.34 -0.01 -0.03 -0.01 -0.01 -0.01 -0.03 -0.01 -0.03 31 32 33 A A A Frequencies -- 1156.8425 1199.9185 1236.7817 Red. masses -- 1.4209 1.1321 1.2295 Frc consts -- 1.1204 0.9604 1.1081 IR Inten -- 9.1065 54.8698 25.7415 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.01 -0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 -0.01 -0.01 0.01 0.04 -0.01 0.01 3 6 0.02 0.07 -0.01 -0.02 0.00 -0.02 -0.06 0.02 -0.02 4 6 0.00 0.09 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 7 1 0.29 0.37 0.01 -0.04 -0.08 0.00 -0.20 -0.28 -0.01 8 1 -0.39 -0.04 -0.05 0.20 -0.03 0.00 0.37 -0.05 0.04 9 1 0.32 -0.10 0.05 -0.05 0.01 -0.01 0.30 -0.02 0.04 10 1 -0.23 0.59 -0.07 -0.03 0.08 -0.01 -0.22 0.50 -0.06 11 8 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.05 -0.01 0.00 0.01 -0.01 -0.03 0.01 0.01 15 1 0.15 -0.07 0.03 0.01 -0.01 0.03 -0.03 0.01 -0.02 16 1 -0.03 0.00 0.02 0.00 -0.02 -0.01 0.06 0.00 -0.03 17 6 -0.05 -0.03 0.00 -0.06 0.06 0.04 -0.03 -0.02 -0.01 18 1 0.02 -0.08 -0.01 0.37 -0.57 -0.02 0.26 0.33 -0.09 19 1 -0.14 -0.05 -0.10 0.35 -0.19 -0.56 0.26 0.07 0.26 34 35 36 A A A Frequencies -- 1245.9047 1265.1307 1268.6012 Red. masses -- 1.2911 1.2158 1.1288 Frc consts -- 1.1808 1.1465 1.0703 IR Inten -- 30.0097 18.2415 26.1443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 -0.02 0.03 -0.02 0.02 0.01 -0.02 0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 -0.01 -0.02 0.00 0.00 7 1 -0.34 -0.42 -0.01 -0.05 -0.03 0.00 -0.02 0.00 0.00 8 1 0.07 -0.01 0.01 0.17 0.00 0.03 -0.01 0.02 0.00 9 1 0.28 -0.04 0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 10 1 0.00 0.00 0.00 -0.12 0.20 -0.02 -0.07 0.12 -0.02 11 8 0.00 -0.01 0.00 0.02 0.03 -0.02 0.00 0.00 0.00 12 16 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.01 -0.01 0.02 0.05 0.01 -0.04 0.04 -0.06 0.03 15 1 0.27 -0.05 -0.05 -0.40 -0.03 0.47 -0.45 0.17 -0.48 16 1 0.27 -0.11 -0.10 -0.50 -0.27 0.21 -0.06 0.67 0.03 17 6 0.02 0.00 0.00 0.05 0.01 0.01 0.04 0.02 0.01 18 1 -0.31 -0.27 0.09 -0.18 -0.11 0.06 -0.10 -0.13 0.04 19 1 -0.45 -0.04 -0.21 -0.28 -0.01 -0.09 -0.14 -0.01 -0.10 37 38 39 A A A Frequencies -- 1272.8819 1294.1236 1354.1154 Red. masses -- 1.8491 1.5702 4.1425 Frc consts -- 1.7652 1.5493 4.4753 IR Inten -- 24.5102 39.5505 5.3345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 -0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 0.01 0.14 0.09 0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 0.04 4 6 -0.05 0.16 -0.01 -0.09 0.03 0.00 0.20 -0.03 0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 -0.01 0.08 -0.15 0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 -0.01 7 1 -0.01 -0.04 0.00 -0.21 -0.28 -0.01 -0.34 -0.17 -0.03 8 1 0.65 -0.12 0.09 -0.34 0.01 -0.04 -0.44 0.15 -0.07 9 1 -0.63 0.05 -0.08 0.39 -0.04 0.05 -0.47 -0.08 -0.05 10 1 0.05 -0.08 0.01 0.17 -0.33 0.04 -0.22 0.09 -0.03 11 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 -0.01 0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.09 -0.09 0.00 0.12 -0.05 -0.02 -0.09 0.06 -0.02 15 1 0.04 -0.03 -0.08 -0.40 0.02 0.16 0.07 0.03 -0.07 16 1 0.00 0.14 0.02 -0.27 0.01 0.13 -0.01 0.09 -0.03 17 6 -0.09 -0.06 -0.01 -0.10 -0.02 -0.01 -0.20 -0.07 -0.03 18 1 0.05 0.14 -0.04 0.19 0.09 -0.07 0.05 0.03 -0.05 19 1 -0.07 0.00 0.10 0.30 -0.01 0.08 0.17 -0.05 0.03 40 41 42 A A A Frequencies -- 1490.1458 1532.3645 1638.7904 Red. masses -- 4.9330 5.0443 10.4090 Frc consts -- 6.4539 6.9787 16.4705 IR Inten -- 14.6743 38.9199 3.9997 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 0.02 -0.01 0.19 -0.01 0.06 0.33 -0.01 2 6 -0.04 -0.18 0.01 0.21 -0.07 0.03 0.13 -0.19 0.03 3 6 -0.23 0.11 -0.04 -0.25 -0.20 -0.03 -0.13 0.47 -0.05 4 6 0.26 0.04 0.03 -0.16 0.23 -0.03 -0.04 -0.38 0.02 5 6 -0.03 -0.18 0.01 0.21 0.02 0.02 -0.15 0.21 -0.03 6 6 -0.19 0.18 -0.03 -0.06 -0.18 0.01 0.16 -0.45 0.05 7 1 -0.23 -0.47 0.00 -0.20 -0.13 -0.02 -0.11 -0.02 -0.01 8 1 -0.04 -0.15 0.00 -0.49 0.01 -0.06 -0.03 -0.08 0.00 9 1 0.04 -0.16 0.01 -0.46 0.10 -0.06 0.09 0.09 0.00 10 1 0.13 -0.52 0.05 -0.16 0.15 -0.03 -0.07 0.12 -0.02 11 8 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.02 -0.01 0.04 -0.06 0.02 0.00 0.03 0.00 15 1 0.07 -0.01 -0.04 0.15 -0.05 0.03 -0.17 0.03 -0.02 16 1 -0.02 0.08 0.00 0.08 -0.06 -0.03 -0.04 0.00 0.02 17 6 0.08 0.00 0.01 0.09 0.06 0.01 0.01 -0.03 0.01 18 1 0.01 0.04 0.00 0.08 0.01 -0.02 -0.03 0.04 0.01 19 1 -0.12 0.01 0.00 0.13 0.03 0.03 -0.23 0.01 -0.04 43 44 45 A A A Frequencies -- 1649.8707 2653.0860 2655.4429 Red. masses -- 10.9576 1.0843 1.0857 Frc consts -- 17.5738 4.4967 4.5104 IR Inten -- 16.8037 67.0600 88.4383 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 -0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.13 0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.00 0.01 0.01 0.02 0.03 -0.03 -0.04 -0.06 15 1 -0.12 0.02 0.01 -0.04 -0.23 -0.04 0.09 0.52 0.10 16 1 0.02 -0.07 -0.02 -0.13 0.01 -0.31 0.28 -0.01 0.68 17 6 -0.03 -0.01 -0.01 -0.01 0.04 -0.07 0.00 0.02 -0.03 18 1 -0.04 -0.02 0.03 0.16 0.08 0.71 0.07 0.03 0.32 19 1 0.00 0.00 -0.02 -0.04 -0.51 0.15 -0.02 -0.23 0.07 46 47 48 A A A Frequencies -- 2719.9564 2734.3463 2747.4245 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5586 4.6266 4.7569 IR Inten -- 60.4239 89.7795 14.1367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 0.08 8 1 0.00 0.00 0.00 -0.01 -0.12 0.01 0.04 0.34 -0.02 9 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 -0.02 10 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.76 0.19 -0.01 -0.05 -0.01 0.01 0.03 0.01 16 1 -0.23 -0.03 -0.54 0.02 0.00 0.04 -0.01 0.00 -0.02 17 6 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.00 0.00 18 1 0.01 0.00 0.04 0.12 0.03 0.57 0.01 0.00 0.03 19 1 0.00 0.06 -0.02 0.04 0.74 -0.27 0.00 0.05 -0.02 49 50 51 A A A Frequencies -- 2752.0947 2757.7780 2766.7534 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.4818 213.3178 135.9777 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.03 0.03 -0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.48 0.36 -0.09 -0.15 0.11 -0.03 0.41 -0.31 0.07 8 1 -0.04 -0.32 0.02 0.08 0.71 -0.04 -0.06 -0.48 0.03 9 1 0.09 0.69 -0.03 0.04 0.31 -0.01 0.04 0.35 -0.01 10 1 -0.15 -0.07 -0.01 0.53 0.23 0.05 0.54 0.24 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.01 16 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.04 19 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 -0.06 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.097202620.915873181.12481 X 0.99998 -0.00026 0.00617 Y 0.00031 0.99996 -0.00942 Z -0.00617 0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42541 0.68859 0.56733 Zero-point vibrational energy 356046.3 (Joules/Mol) 85.09711 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.23 166.45 211.65 340.56 389.62 (Kelvin) 426.61 490.76 505.57 620.27 641.20 674.28 803.27 832.32 925.72 995.87 1068.66 1148.73 1195.62 1241.29 1267.94 1298.26 1365.59 1397.93 1416.99 1508.07 1536.75 1560.50 1588.44 1627.81 1655.23 1664.44 1726.41 1779.45 1792.58 1820.24 1825.23 1831.39 1861.95 1948.27 2143.98 2204.73 2357.85 2373.79 3817.19 3820.59 3913.41 3934.11 3952.93 3959.65 3967.82 3980.74 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100420 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.542 95.814 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.342 Vibration 1 0.595 1.979 4.981 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.645935D-46 -46.189811 -106.355970 Total V=0 0.153720D+17 16.186729 37.271321 Vib (Bot) 0.846246D-60 -60.072503 -138.322050 Vib (Bot) 1 0.449221D+01 0.652460 1.502344 Vib (Bot) 2 0.176819D+01 0.247530 0.569958 Vib (Bot) 3 0.137953D+01 0.139730 0.321740 Vib (Bot) 4 0.829619D+00 -0.081121 -0.186789 Vib (Bot) 5 0.713369D+00 -0.146686 -0.337756 Vib (Bot) 6 0.642637D+00 -0.192034 -0.442175 Vib (Bot) 7 0.543998D+00 -0.264403 -0.608810 Vib (Bot) 8 0.524579D+00 -0.280189 -0.645159 Vib (Bot) 9 0.403814D+00 -0.393818 -0.906800 Vib (Bot) 10 0.386149D+00 -0.413245 -0.951532 Vib (Bot) 11 0.360325D+00 -0.443306 -1.020750 Vib (Bot) 12 0.278847D+00 -0.554634 -1.277092 Vib (Bot) 13 0.263810D+00 -0.578710 -1.332528 Vib (V=0) 0.201389D+03 2.304037 5.305241 Vib (V=0) 1 0.501995D+01 0.700699 1.613419 Vib (V=0) 2 0.233753D+01 0.368757 0.849094 Vib (V=0) 3 0.196734D+01 0.293880 0.676683 Vib (V=0) 4 0.146864D+01 0.166916 0.384338 Vib (V=0) 5 0.137115D+01 0.137084 0.315647 Vib (V=0) 6 0.131424D+01 0.118674 0.273257 Vib (V=0) 7 0.123887D+01 0.093027 0.214202 Vib (V=0) 8 0.122470D+01 0.088028 0.202692 Vib (V=0) 9 0.114270D+01 0.057933 0.133396 Vib (V=0) 10 0.113175D+01 0.053751 0.123767 Vib (V=0) 11 0.111631D+01 0.047784 0.110026 Vib (V=0) 12 0.107250D+01 0.030397 0.069992 Vib (V=0) 13 0.106533D+01 0.027483 0.063282 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891617D+06 5.950178 13.700791 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041509 -0.000019359 -0.000002003 2 6 -0.000034392 -0.000025983 0.000006216 3 6 0.000011814 0.000032854 0.000013897 4 6 -0.000025255 0.000001206 0.000000905 5 6 -0.000022907 -0.000030329 0.000004655 6 6 0.000002515 0.000043839 0.000004061 7 1 -0.000007335 0.000001091 0.000000599 8 1 0.000002423 0.000002523 -0.000002431 9 1 0.000008215 0.000003680 -0.000003786 10 1 -0.000000066 -0.000005647 -0.000005296 11 8 0.000007237 -0.000029750 0.000037483 12 16 -0.000039171 -0.000023424 -0.000025855 13 8 0.000028820 0.000018157 0.000029744 14 6 0.000002436 -0.000005169 -0.000062346 15 1 0.000005925 -0.000001758 0.000021174 16 1 0.000007161 0.000010451 0.000016086 17 6 0.000007335 0.000043814 -0.000048111 18 1 0.000002518 -0.000004765 0.000008767 19 1 0.000001218 -0.000011430 0.000006239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062346 RMS 0.000021448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044866 RMS 0.000010146 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03305 0.03747 0.04167 0.04468 Eigenvalues --- 0.06090 0.07068 0.08310 0.08368 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11838 Eigenvalues --- 0.14166 0.14526 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19368 0.21231 0.24580 0.25089 Eigenvalues --- 0.25232 0.25793 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33875 0.38442 0.40293 Eigenvalues --- 0.48169 0.49189 0.52694 0.53129 0.53606 Eigenvalues --- 0.68711 Angle between quadratic step and forces= 62.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025505 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63736 -0.00002 0.00000 -0.00012 -0.00012 2.63724 R2 2.64457 0.00002 0.00000 0.00012 0.00012 2.64469 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65577 0.00002 0.00000 0.00012 0.00012 2.65590 R5 2.05672 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66185 -0.00001 0.00000 -0.00007 -0.00007 2.66178 R7 2.80356 0.00001 0.00000 0.00002 0.00002 2.80359 R8 2.64713 0.00000 0.00000 0.00006 0.00006 2.64719 R9 2.83889 0.00000 0.00000 0.00000 0.00000 2.83888 R10 2.63837 -0.00002 0.00000 -0.00012 -0.00012 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17324 -0.00002 0.00000 -0.00011 -0.00011 3.17314 R14 2.70764 -0.00002 0.00000 -0.00009 -0.00009 2.70755 R15 2.76827 0.00004 0.00000 0.00011 0.00011 2.76838 R16 3.48008 -0.00003 0.00000 -0.00023 -0.00023 3.47985 R17 2.09531 -0.00001 0.00000 -0.00006 -0.00006 2.09525 R18 2.09189 0.00002 0.00000 0.00011 0.00011 2.09201 R19 2.10306 0.00001 0.00000 0.00008 0.00008 2.10314 R20 2.08979 0.00001 0.00000 0.00005 0.00005 2.08984 A1 2.09813 0.00000 0.00000 0.00002 0.00002 2.09815 A2 2.09214 0.00001 0.00000 0.00010 0.00010 2.09224 A3 2.09292 -0.00001 0.00000 -0.00012 -0.00012 2.09280 A4 2.09962 0.00000 0.00000 -0.00002 -0.00002 2.09960 A5 2.08980 0.00001 0.00000 0.00008 0.00008 2.08987 A6 2.09374 0.00000 0.00000 -0.00006 -0.00006 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09671 -0.00001 0.00000 -0.00011 -0.00011 2.09660 A9 2.10378 0.00001 0.00000 0.00012 0.00012 2.10391 A10 2.09507 0.00000 0.00000 0.00003 0.00003 2.09510 A11 2.08070 -0.00002 0.00000 -0.00013 -0.00013 2.08057 A12 2.10674 0.00002 0.00000 0.00010 0.00010 2.10684 A13 2.09844 0.00000 0.00000 -0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 0.00000 -0.00011 -0.00011 2.09334 A15 2.09128 0.00001 0.00000 0.00012 0.00012 2.09141 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09539 -0.00001 0.00000 -0.00010 -0.00010 2.09528 A18 2.09513 0.00001 0.00000 0.00010 0.00010 2.09523 A19 2.08399 0.00002 0.00000 0.00014 0.00014 2.08414 A20 1.91211 0.00000 0.00000 -0.00007 -0.00007 1.91205 A21 1.77654 -0.00002 0.00000 -0.00009 -0.00009 1.77646 A22 1.80185 0.00000 0.00000 0.00003 0.00003 1.80188 A23 1.90099 0.00001 0.00000 0.00007 0.00007 1.90105 A24 1.97776 0.00000 0.00000 0.00012 0.00012 1.97787 A25 1.96481 0.00000 0.00000 -0.00004 -0.00004 1.96476 A26 1.79450 0.00001 0.00000 0.00016 0.00016 1.79466 A27 1.91535 -0.00001 0.00000 -0.00005 -0.00005 1.91530 A28 1.90247 -0.00001 0.00000 -0.00024 -0.00024 1.90223 A29 1.98097 0.00001 0.00000 0.00020 0.00020 1.98117 A30 1.91825 -0.00001 0.00000 -0.00009 -0.00009 1.91816 A31 1.96192 -0.00001 0.00000 -0.00008 -0.00008 1.96184 A32 1.89511 0.00000 0.00000 0.00000 0.00000 1.89511 A33 1.87168 0.00000 0.00000 0.00012 0.00012 1.87180 A34 1.82847 0.00000 0.00000 -0.00017 -0.00017 1.82830 D1 0.00437 0.00000 0.00000 -0.00001 -0.00001 0.00436 D2 3.13710 0.00000 0.00000 0.00014 0.00014 3.13724 D3 -3.13570 0.00000 0.00000 -0.00004 -0.00004 -3.13574 D4 -0.00297 0.00000 0.00000 0.00011 0.00011 -0.00286 D5 0.01105 0.00000 0.00000 -0.00017 -0.00017 0.01087 D6 -3.13642 0.00000 0.00000 -0.00023 -0.00023 -3.13665 D7 -3.13207 0.00000 0.00000 -0.00014 -0.00014 -3.13221 D8 0.00365 0.00000 0.00000 -0.00020 -0.00020 0.00345 D9 -0.01722 0.00000 0.00000 0.00023 0.00023 -0.01700 D10 3.09323 0.00001 0.00000 0.00034 0.00034 3.09356 D11 3.13325 0.00000 0.00000 0.00008 0.00008 3.13333 D12 -0.03948 0.00000 0.00000 0.00019 0.00019 -0.03930 D13 0.01482 0.00000 0.00000 -0.00026 -0.00026 0.01456 D14 -3.08776 0.00000 0.00000 -0.00029 -0.00029 -3.08805 D15 -3.09551 -0.00001 0.00000 -0.00036 -0.00036 -3.09587 D16 0.08510 -0.00001 0.00000 -0.00040 -0.00040 0.08471 D17 2.46465 0.00000 0.00000 0.00037 0.00037 2.46502 D18 -1.69262 0.00000 0.00000 0.00044 0.00044 -1.69218 D19 0.33657 -0.00001 0.00000 0.00012 0.00012 0.33669 D20 -0.70847 0.00000 0.00000 0.00048 0.00048 -0.70799 D21 1.41745 0.00001 0.00000 0.00055 0.00055 1.41800 D22 -2.83655 -0.00001 0.00000 0.00023 0.00023 -2.83632 D23 0.00043 0.00000 0.00000 0.00008 0.00008 0.00051 D24 -3.13907 0.00000 0.00000 0.00021 0.00021 -3.13886 D25 3.10242 0.00000 0.00000 0.00011 0.00011 3.10252 D26 -0.03709 0.00000 0.00000 0.00024 0.00024 -0.03685 D27 0.83995 -0.00001 0.00000 0.00003 0.00003 0.83997 D28 2.82563 0.00001 0.00000 0.00034 0.00034 2.82597 D29 -1.28849 0.00000 0.00000 0.00007 0.00007 -1.28842 D30 -2.26236 -0.00001 0.00000 0.00000 0.00000 -2.26237 D31 -0.27668 0.00001 0.00000 0.00030 0.00030 -0.27637 D32 1.89239 0.00000 0.00000 0.00004 0.00004 1.89243 D33 -0.01342 0.00000 0.00000 0.00014 0.00014 -0.01328 D34 3.13405 0.00000 0.00000 0.00019 0.00019 3.13424 D35 3.12608 0.00000 0.00000 0.00001 0.00001 3.12609 D36 -0.00964 0.00000 0.00000 0.00006 0.00006 -0.00957 D37 -1.43346 0.00000 0.00000 0.00010 0.00010 -1.43336 D38 0.46560 -0.00001 0.00000 0.00007 0.00007 0.46567 D39 -1.10370 0.00000 0.00000 0.00001 0.00001 -1.10369 D40 3.07689 -0.00001 0.00000 -0.00025 -0.00025 3.07664 D41 1.05444 0.00000 0.00000 -0.00004 -0.00004 1.05441 D42 0.41618 0.00000 0.00000 -0.00030 -0.00030 0.41588 D43 -1.72258 0.00000 0.00000 -0.00032 -0.00032 -1.72290 D44 2.59372 0.00001 0.00000 -0.00018 -0.00018 2.59355 D45 2.39890 0.00000 0.00000 -0.00040 -0.00040 2.39850 D46 0.26014 -0.00001 0.00000 -0.00041 -0.00041 0.25973 D47 -1.70674 0.00000 0.00000 -0.00027 -0.00027 -1.70701 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-4.310508D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3962 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6792 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4649 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8416 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2141 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8705 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9153 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2994 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7364 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9622 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3053 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1325 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5379 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0389 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2155 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7073 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2319 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9462 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8217 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0569 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0422 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.404 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.5561 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.7885 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.2385 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.9185 -DE/DX = 0.0 ! ! A24 A(4,14,15) 113.3171 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.5751 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.817 -DE/DX = 0.0 ! ! A27 A(11,14,16) 109.7414 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0037 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5014 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.9077 -DE/DX = 0.0 ! ! A31 A(3,17,19) 112.41 -DE/DX = 0.0 ! ! A32 A(12,17,18) 108.5819 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.2393 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7635 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2504 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7427 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6623 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.17 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6329 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7038 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4544 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2089 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9869 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.2289 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5219 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -2.2622 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.849 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -176.9155 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -177.3595 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 4.8761 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 141.2142 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -96.9798 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 19.2841 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -40.5921 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 81.2138 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -162.5223 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0247 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.8556 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.7553 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.1249 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 48.1253 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 161.8967 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -73.8251 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -129.6238 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -15.8524 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 108.4258 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7691 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5676 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.1113 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.552 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -82.131 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.6769 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) -63.2373 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 176.2926 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 60.4151 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 23.8452 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -98.6966 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 148.6094 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) 137.4468 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 14.905 -DE/DX = 0.0 ! ! 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AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. 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 Tue Jan 23 10:08:47 2018.