Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039004/Gau-106268.inp" -scrdir="/home/scan-user-1/run/10039004/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 106269. 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: ES64L-G09RevD.01 24-Apr-2013 19-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.363448.cx1/rwf -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.81793 -1.07077 0.065 C 1.5863 -1.39152 0.63642 C 0.53586 -0.45918 0.62358 C 0.72851 0.80044 0.02494 C 1.96895 1.10929 -0.55391 C 3.0107 0.18114 -0.53057 H -0.88964 -1.87898 1.42326 H 3.6287 -1.79784 0.07705 H 1.43681 -2.37053 1.08792 C -0.7885 -0.80209 1.20229 C -0.35727 1.83623 0.00155 H 2.12079 2.07788 -1.0292 H 3.97007 0.42784 -0.98149 H -0.28679 2.49401 -0.89059 S -1.91245 0.85175 -0.36696 O -2.9746 1.82886 0.47718 O -2.55957 0.09735 -1.43466 H -0.32937 2.45956 0.92116 H -0.96165 -0.27048 2.15658 Add virtual bond connecting atoms S15 and C11 Dist= 3.55D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.104 estimate D2E/DX2 ! ! R14 R(10,19) 1.106 estimate D2E/DX2 ! ! R15 R(11,14) 1.1107 estimate D2E/DX2 ! ! R16 R(11,15) 1.8771 estimate D2E/DX2 ! ! R17 R(11,18) 1.1113 estimate D2E/DX2 ! ! R18 R(15,16) 1.672 estimate D2E/DX2 ! ! R19 R(15,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0997 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9469 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9524 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.257 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.865 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8766 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6983 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.663 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6174 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5561 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6763 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7638 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4396 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9203 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6395 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.947 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0278 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0237 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.6351 estimate D2E/DX2 ! ! A20 A(3,10,19) 111.3935 estimate D2E/DX2 ! ! A21 A(7,10,19) 106.3686 estimate D2E/DX2 ! ! A22 A(4,11,14) 112.0468 estimate D2E/DX2 ! ! A23 A(4,11,15) 103.9155 estimate D2E/DX2 ! ! A24 A(4,11,18) 110.8581 estimate D2E/DX2 ! ! A25 A(14,11,15) 101.8588 estimate D2E/DX2 ! ! A26 A(14,11,18) 109.3238 estimate D2E/DX2 ! ! A27 A(15,11,18) 118.5169 estimate D2E/DX2 ! ! A28 A(11,15,16) 96.9327 estimate D2E/DX2 ! ! A29 A(11,15,17) 141.4865 estimate D2E/DX2 ! ! A30 A(16,15,17) 112.9519 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2667 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9493 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.3634 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0613 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6192 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5688 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0109 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3126 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.6265 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.2733 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.9594 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0715 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.2091 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.2602 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4593 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -11.8216 estimate D2E/DX2 ! ! D18 D(2,3,10,19) 107.6036 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 166.4937 estimate D2E/DX2 ! ! D20 D(4,3,10,19) -74.0811 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.4522 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 179.2769 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 178.8494 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -1.4215 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -149.983 estimate D2E/DX2 ! ! D26 D(3,4,11,15) -40.7898 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 87.5811 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 30.7309 estimate D2E/DX2 ! ! D29 D(5,4,11,15) 139.9241 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -91.705 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.4486 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.9934 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.2812 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.2768 estimate D2E/DX2 ! ! D35 D(4,11,15,16) 149.0136 estimate D2E/DX2 ! ! D36 D(4,11,15,17) -69.3914 estimate D2E/DX2 ! ! D37 D(14,11,15,16) -94.4239 estimate D2E/DX2 ! ! D38 D(14,11,15,17) 47.171 estimate D2E/DX2 ! ! D39 D(18,11,15,16) 25.5033 estimate D2E/DX2 ! ! D40 D(18,11,15,17) 167.0983 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817927 -1.070769 0.065000 2 6 0 1.586296 -1.391521 0.636416 3 6 0 0.535855 -0.459180 0.623582 4 6 0 0.728506 0.800442 0.024941 5 6 0 1.968948 1.109293 -0.553908 6 6 0 3.010703 0.181144 -0.530572 7 1 0 -0.889639 -1.878983 1.423263 8 1 0 3.628698 -1.797838 0.077045 9 1 0 1.436809 -2.370527 1.087922 10 6 0 -0.788495 -0.802090 1.202287 11 6 0 -0.357268 1.836227 0.001545 12 1 0 2.120789 2.077879 -1.029200 13 1 0 3.970071 0.427842 -0.981493 14 1 0 -0.286785 2.494014 -0.890589 15 16 0 -1.912449 0.851751 -0.366959 16 8 0 -2.974601 1.828863 0.477182 17 8 0 -2.559571 0.097347 -1.434661 18 1 0 -0.329371 2.459558 0.921155 19 1 0 -0.961645 -0.270479 2.156579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395103 0.000000 3 C 2.427737 1.404582 0.000000 4 C 2.805123 2.431955 1.407882 0.000000 5 C 2.420017 2.795955 2.429063 1.403265 0.000000 6 C 1.399698 2.421585 2.804810 2.429104 1.395442 7 H 4.030401 2.643294 2.165032 3.428267 4.583723 8 H 1.089093 2.156246 3.414145 3.894212 3.406506 9 H 2.154815 1.088419 2.163464 3.418577 3.884318 10 C 3.791028 2.511428 1.485392 2.501109 3.786964 11 C 4.305405 3.820845 2.540372 1.500768 2.499648 12 H 3.405475 3.885447 3.417656 2.163680 1.089549 13 H 2.160652 3.407359 3.893188 3.414599 2.156779 14 H 4.822869 4.575758 3.419182 2.176510 2.668171 15 S 5.124366 4.275541 2.948543 2.670367 3.894422 16 O 6.490850 5.585518 4.192836 3.869777 5.100942 17 O 5.703592 4.867679 3.758690 3.665547 4.723055 18 H 4.806422 4.310646 3.058790 2.162168 3.046522 19 H 4.393214 3.171693 2.151324 2.923587 4.223611 6 7 8 9 10 6 C 0.000000 7 H 4.824341 0.000000 8 H 2.160437 4.715321 0.000000 9 H 3.407006 2.401339 2.480771 0.000000 10 C 4.289925 1.103974 4.665756 2.724895 0.000000 11 C 3.790208 4.013413 5.394447 4.700607 2.930607 12 H 2.153644 5.543826 4.303342 4.973766 4.662369 13 H 1.088383 5.892459 2.488110 4.304737 5.378250 14 H 4.043811 4.984019 5.889594 5.527119 3.936514 15 S 4.971309 3.421687 6.158066 4.870040 2.541849 16 O 6.289230 4.357781 7.544311 6.121145 3.496677 17 O 5.643789 3.855163 6.646176 5.331499 3.301392 18 H 4.295902 4.403289 5.874032 5.145573 3.305779 19 H 4.817083 1.769243 5.265789 3.362263 1.106013 11 12 13 14 15 11 C 0.000000 12 H 2.694735 0.000000 13 H 4.655725 2.478859 0.000000 14 H 1.110655 2.447201 4.732669 0.000000 15 S 1.877119 4.267196 5.929705 2.369388 0.000000 16 O 2.660210 5.319229 7.233192 3.088297 1.671971 17 O 3.152226 5.098301 6.553687 3.347474 1.458725 18 H 1.111307 3.154813 5.121830 1.812572 2.598156 19 H 3.073704 5.016510 5.887017 4.169303 2.920903 16 17 18 19 16 O 0.000000 17 O 2.612573 0.000000 18 H 2.755382 4.012942 0.000000 19 H 3.358512 3.947869 3.062539 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 3.211838 0.448345 0.259753 2 6 0 2.153784 1.306830 -0.039976 3 6 0 0.878113 0.788169 -0.316574 4 6 0 0.668904 -0.603696 -0.283762 5 6 0 1.738506 -1.457307 0.026803 6 6 0 3.005129 -0.935611 0.292808 7 1 0 -0.035270 2.750260 -0.373971 8 1 0 4.198714 0.856015 0.474243 9 1 0 2.316001 2.383015 -0.052902 10 6 0 -0.261781 1.695196 -0.606978 11 6 0 -0.671098 -1.206630 -0.588998 12 1 0 1.580498 -2.534645 0.065437 13 1 0 3.829945 -1.603917 0.532853 14 1 0 -0.835230 -2.157757 -0.039477 15 16 0 -1.887642 -0.056069 0.259418 16 8 0 -3.148941 -0.266076 -0.817851 17 8 0 -2.334748 0.355476 1.585543 18 1 0 -0.784333 -1.387764 -1.679580 19 1 0 -0.538918 1.664925 -1.677279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1931706 0.6177248 0.5585400 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 331.4336847586 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) = 0.716767341098E-01 A.U. after 23 cycles NFock= 22 Conv=0.26D-08 -V/T= 1.0021 ********************************************************************** 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 -- -1.14961 -1.11962 -1.03581 -0.99334 -0.96225 Alpha occ. eigenvalues -- -0.90205 -0.86037 -0.79507 -0.76450 -0.73101 Alpha occ. eigenvalues -- -0.64056 -0.60824 -0.59164 -0.58898 -0.55630 Alpha occ. eigenvalues -- -0.54176 -0.53494 -0.52491 -0.51675 -0.51382 Alpha occ. eigenvalues -- -0.48251 -0.46807 -0.45782 -0.43907 -0.40136 Alpha occ. eigenvalues -- -0.38146 -0.37773 -0.36851 -0.32277 Alpha virt. eigenvalues -- -0.08035 -0.02202 -0.00810 0.00327 0.05896 Alpha virt. eigenvalues -- 0.07642 0.08782 0.10571 0.13166 0.14798 Alpha virt. eigenvalues -- 0.15322 0.16322 0.16428 0.16528 0.17215 Alpha virt. eigenvalues -- 0.18385 0.19039 0.19770 0.20289 0.20379 Alpha virt. eigenvalues -- 0.20828 0.20878 0.21180 0.21246 0.21441 Alpha virt. eigenvalues -- 0.22267 0.23043 0.25178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.102119 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.200276 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.929886 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.077943 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133782 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172151 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.831026 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851892 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840300 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529471 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529553 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852549 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846907 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823257 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.167202 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.838630 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672395 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.766836 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.833824 Mulliken charges: 1 1 C -0.102119 2 C -0.200276 3 C 0.070114 4 C -0.077943 5 C -0.133782 6 C -0.172151 7 H 0.168974 8 H 0.148108 9 H 0.159700 10 C -0.529471 11 C -0.529553 12 H 0.147451 13 H 0.153093 14 H 0.176743 15 S 1.832798 16 O -0.838630 17 O -0.672395 18 H 0.233164 19 H 0.166176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045989 2 C -0.040576 3 C 0.070114 4 C -0.077943 5 C 0.013669 6 C -0.019058 10 C -0.194321 11 C -0.119646 15 S 1.832798 16 O -0.838630 17 O -0.672395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9769 Y= -1.6730 Z= 0.1390 Tot= 6.2082 N-N= 3.314336847586D+02 E-N=-5.915851836753D+02 KE=-3.387713104797D+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 -0.003412543 -0.003392250 0.002702990 2 6 0.006810476 -0.002634537 -0.005163743 3 6 -0.032933854 -0.003582244 0.008990011 4 6 -0.002496852 0.015725356 0.000497614 5 6 0.004957209 -0.001554092 -0.003283297 6 6 -0.001684003 0.004358894 -0.002010549 7 1 -0.015941952 0.011998966 -0.016030104 8 1 0.000454215 -0.000039863 0.000386122 9 1 -0.000231104 -0.000075793 0.000630467 10 6 0.023925980 0.037622386 -0.013133043 11 6 -0.001341901 -0.033531151 -0.040624178 12 1 0.000400325 0.000154173 0.000596833 13 1 0.000265880 0.000181868 0.000254364 14 1 0.006892372 0.006997619 0.006536017 15 16 -0.079267528 0.028728927 0.130744289 16 8 0.083738791 -0.078759906 -0.069153668 17 8 0.034849399 0.024866919 0.015823164 18 1 -0.014770431 -0.007360526 -0.003238044 19 1 -0.010214479 0.000295253 -0.014525244 ------------------------------------------------------------------- Cartesian Forces: Max 0.130744289 RMS 0.030267966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151541674 RMS 0.037651276 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00756 0.00959 0.01383 0.01510 Eigenvalues --- 0.01693 0.02010 0.02078 0.02087 0.02095 Eigenvalues --- 0.02118 0.02121 0.02133 0.05135 0.05344 Eigenvalues --- 0.07082 0.08495 0.12378 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20875 Eigenvalues --- 0.21817 0.22000 0.22487 0.24477 0.24989 Eigenvalues --- 0.24998 0.25000 0.25000 0.32297 0.32462 Eigenvalues --- 0.32531 0.33026 0.33246 0.33960 0.34865 Eigenvalues --- 0.34918 0.34996 0.35000 0.39487 0.41300 Eigenvalues --- 0.41504 0.44721 0.45301 0.45802 0.46259 Eigenvalues --- 0.92147 RFO step: Lambda=-2.57155980D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.22525209 RMS(Int)= 0.00974503 Iteration 2 RMS(Cart)= 0.01946167 RMS(Int)= 0.00072078 Iteration 3 RMS(Cart)= 0.00013376 RMS(Int)= 0.00071815 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00071815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 0.00768 0.00000 0.00541 0.00536 2.64172 R2 2.64505 0.02091 0.00000 0.01444 0.01439 2.65944 R3 2.05809 0.00037 0.00000 0.00028 0.00028 2.05837 R4 2.65428 -0.00167 0.00000 -0.00159 -0.00159 2.65269 R5 2.05681 0.00036 0.00000 0.00027 0.00027 2.05709 R6 2.66051 -0.06792 0.00000 -0.04540 -0.04535 2.61516 R7 2.80698 -0.02656 0.00000 -0.02035 -0.02035 2.78663 R8 2.65179 -0.00623 0.00000 -0.00456 -0.00451 2.64727 R9 2.83604 -0.06316 0.00000 -0.04980 -0.04980 2.78624 R10 2.63700 0.00447 0.00000 0.00333 0.00333 2.64033 R11 2.05895 -0.00007 0.00000 -0.00005 -0.00005 2.05890 R12 2.05674 0.00017 0.00000 0.00013 0.00013 2.05687 R13 2.08621 -0.01345 0.00000 -0.01044 -0.01044 2.07577 R14 2.09006 -0.01079 0.00000 -0.00840 -0.00840 2.08166 R15 2.09883 -0.00067 0.00000 -0.00052 -0.00052 2.09831 R16 3.54724 -0.03458 0.00000 -0.03394 -0.03394 3.51330 R17 2.10007 -0.00718 0.00000 -0.00564 -0.00564 2.09442 R18 3.15957 -0.13414 0.00000 -0.09409 -0.09409 3.06547 R19 2.75659 -0.03990 0.00000 -0.01548 -0.01548 2.74111 A1 2.09613 0.00363 0.00000 0.00629 0.00618 2.10231 A2 2.09347 -0.00176 0.00000 -0.00309 -0.00304 2.09043 A3 2.09356 -0.00189 0.00000 -0.00324 -0.00319 2.09037 A4 2.09888 -0.02100 0.00000 -0.01966 -0.01972 2.07917 A5 2.09204 0.01080 0.00000 0.01015 0.01017 2.10221 A6 2.09224 0.01018 0.00000 0.00948 0.00950 2.10174 A7 2.08913 0.01101 0.00000 0.00800 0.00798 2.09710 A8 2.10597 0.08933 0.00000 0.08141 0.08126 2.18723 A9 2.08772 -0.10071 0.00000 -0.09002 -0.09009 1.99763 A10 2.08665 0.03530 0.00000 0.02998 0.03005 2.11670 A11 2.12365 -0.15154 0.00000 -0.13570 -0.13579 1.98786 A12 2.07282 0.11634 0.00000 0.10590 0.10580 2.17862 A13 2.10207 -0.02887 0.00000 -0.02732 -0.02726 2.07481 A14 2.09300 0.01465 0.00000 0.01390 0.01386 2.10686 A15 2.08810 0.01424 0.00000 0.01345 0.01341 2.10151 A16 2.09347 -0.00012 0.00000 0.00263 0.00259 2.09606 A17 2.09488 0.00006 0.00000 -0.00132 -0.00130 2.09358 A18 2.09481 0.00006 0.00000 -0.00131 -0.00129 2.09352 A19 1.96585 0.02379 0.00000 0.02902 0.02856 1.99441 A20 1.94418 0.01677 0.00000 0.02138 0.02091 1.96510 A21 1.85648 0.00064 0.00000 0.00619 0.00539 1.86187 A22 1.95559 0.02389 0.00000 0.02772 0.02976 1.98535 A23 1.81367 -0.11807 0.00000 -0.11621 -0.11657 1.69710 A24 1.93484 0.04836 0.00000 0.04167 0.03816 1.97300 A25 1.77777 0.07035 0.00000 0.08064 0.08190 1.85968 A26 1.90806 -0.01765 0.00000 -0.00999 -0.01078 1.89728 A27 2.06851 -0.00667 0.00000 -0.02226 -0.02290 2.04561 A28 1.69179 0.01995 0.00000 0.01728 0.01720 1.70899 A29 2.46941 -0.04917 0.00000 -0.04493 -0.04500 2.42441 A30 1.97138 0.01604 0.00000 0.01368 0.01359 1.98497 D1 -0.00557 -0.00403 0.00000 -0.00661 -0.00690 -0.01247 D2 3.12879 -0.00747 0.00000 -0.01196 -0.01220 3.11660 D3 -3.14071 0.00008 0.00000 0.00007 -0.00008 -3.14079 D4 -0.00634 -0.00336 0.00000 -0.00529 -0.00538 -0.01173 D5 -0.00107 0.00285 0.00000 0.00458 0.00450 0.00343 D6 -3.13495 0.00294 0.00000 0.00493 0.00505 -3.12990 D7 3.13407 -0.00126 0.00000 -0.00209 -0.00231 3.13175 D8 0.00019 -0.00117 0.00000 -0.00175 -0.00177 -0.00158 D9 0.00546 -0.00111 0.00000 -0.00182 -0.00144 0.00402 D10 3.11762 -0.01733 0.00000 -0.02747 -0.02807 3.08955 D11 -3.12891 0.00232 0.00000 0.00354 0.00386 -3.12505 D12 -0.01674 -0.01389 0.00000 -0.02211 -0.02277 -0.03951 D13 0.00125 0.00750 0.00000 0.01225 0.01245 0.01369 D14 -3.12779 -0.00313 0.00000 -0.00510 -0.00382 -3.13161 D15 -3.11123 0.02034 0.00000 0.03473 0.03357 -3.07766 D16 0.04292 0.00970 0.00000 0.01738 0.01730 0.06022 D17 -0.20633 -0.01054 0.00000 -0.01501 -0.01539 -0.22171 D18 1.87804 0.01831 0.00000 0.02776 0.02799 1.90602 D19 2.90586 -0.02487 0.00000 -0.03900 -0.03923 2.86664 D20 -1.29296 0.00398 0.00000 0.00377 0.00415 -1.28881 D21 -0.00789 -0.00872 0.00000 -0.01432 -0.01470 -0.02260 D22 3.12897 -0.00446 0.00000 -0.00760 -0.00803 3.12094 D23 3.12151 -0.00031 0.00000 0.00079 0.00162 3.12313 D24 -0.02481 0.00394 0.00000 0.00751 0.00829 -0.01652 D25 -2.61770 0.02937 0.00000 0.04846 0.04883 -2.56887 D26 -0.71192 0.05923 0.00000 0.09266 0.09244 -0.61947 D27 1.52858 0.00031 0.00000 0.01162 0.01090 1.53948 D28 0.53636 0.01936 0.00000 0.03175 0.03251 0.56886 D29 2.44214 0.04922 0.00000 0.07596 0.07612 2.51826 D30 -1.60055 -0.00969 0.00000 -0.00508 -0.00542 -1.60598 D31 0.00783 0.00343 0.00000 0.00584 0.00606 0.01389 D32 -3.14148 0.00334 0.00000 0.00549 0.00552 -3.13596 D33 -3.12905 -0.00081 0.00000 -0.00086 -0.00059 -3.12964 D34 0.00483 -0.00090 0.00000 -0.00121 -0.00114 0.00369 D35 2.60078 -0.01243 0.00000 -0.01875 -0.01634 2.58443 D36 -1.21111 -0.01812 0.00000 -0.02835 -0.02592 -1.23703 D37 -1.64801 -0.00184 0.00000 0.00061 -0.00048 -1.64849 D38 0.82329 -0.00753 0.00000 -0.00899 -0.01006 0.81323 D39 0.44512 0.02472 0.00000 0.03591 0.03456 0.47968 D40 2.91642 0.01903 0.00000 0.02631 0.02499 2.94140 Item Value Threshold Converged? Maximum Force 0.151542 0.000450 NO RMS Force 0.037651 0.000300 NO Maximum Displacement 0.945313 0.001800 NO RMS Displacement 0.233892 0.001200 NO Predicted change in Energy=-1.056672D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.757717 -1.085397 0.040420 2 6 0 1.499660 -1.355467 0.586848 3 6 0 0.514855 -0.355453 0.561799 4 6 0 0.790608 0.877827 -0.002212 5 6 0 2.040245 1.154007 -0.571939 6 6 0 3.028940 0.167247 -0.540830 7 1 0 -1.168024 -1.551643 1.232487 8 1 0 3.529432 -1.853985 0.053568 9 1 0 1.282587 -2.332221 1.015568 10 6 0 -0.871111 -0.511641 1.040561 11 6 0 -0.335844 1.827260 0.057665 12 1 0 2.241121 2.121665 -1.030571 13 1 0 4.007856 0.365010 -0.973656 14 1 0 -0.382155 2.521427 -0.807740 15 16 0 -1.700103 0.587588 -0.184149 16 8 0 -2.835795 1.328625 0.706094 17 8 0 -2.239405 -0.253250 -1.235904 18 1 0 -0.352114 2.422756 0.992273 19 1 0 -1.063693 0.048618 1.969254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397937 0.000000 3 C 2.415592 1.403743 0.000000 4 C 2.779493 2.416060 1.383882 0.000000 5 C 2.429954 2.816465 2.427065 1.400877 0.000000 6 C 1.407312 2.434956 2.794572 2.409391 1.397205 7 H 4.129146 2.751703 2.170892 3.356046 4.568313 8 H 1.089241 2.157054 3.404640 3.868729 3.414227 9 H 2.163676 1.088563 2.168624 3.403282 3.904870 10 C 3.807606 2.557039 1.474622 2.404019 3.721630 11 C 4.248998 3.711988 2.396263 1.474416 2.548621 12 H 3.420400 3.905926 3.413467 2.169941 1.089522 13 H 2.166766 3.418517 3.883007 3.399613 2.157634 14 H 4.856681 4.529504 3.310091 2.173860 2.791678 15 S 4.766704 3.822091 2.520279 2.514156 3.802817 16 O 6.128458 5.100464 3.752838 3.722327 5.043771 17 O 5.224241 4.303244 3.290612 3.461547 4.553749 18 H 4.783744 4.227103 2.942004 2.163705 3.127278 19 H 4.428269 3.233153 2.153141 2.830672 4.161007 6 7 8 9 10 6 C 0.000000 7 H 4.869676 0.000000 8 H 2.165451 4.852561 0.000000 9 H 3.423370 2.581056 2.490476 0.000000 10 C 4.262873 1.098452 4.705403 2.820204 0.000000 11 C 3.799423 3.672835 5.337784 4.564885 2.592885 12 H 2.163391 5.498809 4.317510 4.994254 4.572732 13 H 1.088450 5.943934 2.491589 4.319625 5.350692 14 H 4.153189 4.622771 5.931829 5.445522 3.585359 15 S 4.761067 2.620357 5.776316 4.342930 1.842674 16 O 6.107269 3.369642 7.146391 5.518934 2.712642 17 O 5.330610 2.987747 6.124098 4.668583 2.668574 18 H 4.343876 4.064389 5.851331 5.028180 2.980331 19 H 4.802525 1.764808 5.327903 3.476052 1.101566 11 12 13 14 15 11 C 0.000000 12 H 2.812771 0.000000 13 H 4.697821 2.492073 0.000000 14 H 1.110377 2.662901 4.893859 0.000000 15 S 1.859157 4.313128 5.766599 2.421898 0.000000 16 O 2.630371 5.424021 7.112360 3.120068 1.622179 17 O 3.102480 5.075185 6.283254 3.366234 1.450532 18 H 1.108320 3.302639 5.206586 1.802966 2.562984 19 H 2.710629 4.921207 5.872089 3.780341 2.309254 16 17 18 19 16 O 0.000000 17 O 2.574755 0.000000 18 H 2.729046 3.960763 0.000000 19 H 2.524745 3.427311 2.664088 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 3.014425 0.741205 0.120433 2 6 0 1.825376 1.395446 -0.214767 3 6 0 0.654305 0.640224 -0.384264 4 6 0 0.682212 -0.733057 -0.215592 5 6 0 1.862431 -1.398225 0.140905 6 6 0 3.034355 -0.654391 0.300548 7 1 0 -0.759840 2.279875 -0.540826 8 1 0 3.929143 1.317023 0.255227 9 1 0 1.805089 2.477565 -0.331291 10 6 0 -0.681627 1.192510 -0.675426 11 6 0 -0.619196 -1.388868 -0.439538 12 1 0 1.869658 -2.477473 0.290003 13 1 0 3.962387 -1.154104 0.572150 14 1 0 -0.784543 -2.283581 0.196928 15 16 0 -1.686301 -0.036708 0.260043 16 8 0 -2.977267 -0.252462 -0.698248 17 8 0 -2.006967 0.546523 1.548863 18 1 0 -0.786836 -1.670004 -1.498420 19 1 0 -1.014058 0.976468 -1.703173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3814982 0.6958234 0.6272700 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 340.7040709812 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997188 0.066161 -0.017827 -0.030345 Ang= 8.60 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) = -0.330689916148E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001722939 0.002772013 -0.000911008 2 6 0.002334131 0.000240184 -0.001563963 3 6 0.011556397 -0.032492434 0.014213390 4 6 0.022958573 0.026375314 -0.007528422 5 6 0.003823915 -0.001539068 0.000078217 6 6 -0.002692990 -0.002418742 0.001080680 7 1 -0.006502505 0.003436993 -0.006582726 8 1 0.000338455 0.000219942 0.000198146 9 1 -0.000081138 0.000472996 0.000558187 10 6 -0.004320981 0.011174069 -0.016678835 11 6 -0.016872120 -0.012726132 -0.052848045 12 1 -0.000460071 -0.000398264 0.001003471 13 1 0.000246602 -0.000280143 0.000205247 14 1 0.005184553 0.006120118 0.007373724 15 16 -0.099123918 0.027797436 0.122250098 16 8 0.070393031 -0.044465022 -0.065781188 17 8 0.024088450 0.025690743 -0.005274720 18 1 -0.009704300 -0.004924950 -0.002910840 19 1 0.000556852 -0.005055054 0.013118587 ------------------------------------------------------------------- Cartesian Forces: Max 0.122250098 RMS 0.028096613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105695040 RMS 0.016035428 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.05D-01 DEPred=-1.06D-01 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 5.0454D-01 1.0253D+00 Trust test= 9.91D-01 RLast= 3.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00803 0.00955 0.01528 0.01556 Eigenvalues --- 0.01722 0.02032 0.02078 0.02087 0.02095 Eigenvalues --- 0.02118 0.02122 0.02134 0.04786 0.06557 Eigenvalues --- 0.07166 0.07577 0.11515 0.15988 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16018 0.20803 Eigenvalues --- 0.21713 0.21999 0.22637 0.23637 0.24516 Eigenvalues --- 0.24974 0.25000 0.31268 0.32445 0.32529 Eigenvalues --- 0.32984 0.33222 0.33857 0.34864 0.34918 Eigenvalues --- 0.34996 0.35000 0.35396 0.39703 0.41556 Eigenvalues --- 0.44274 0.45299 0.45797 0.46248 0.91364 Eigenvalues --- 1.08789 RFO step: Lambda=-6.49987337D-02 EMin= 2.29802315D-03 Quartic linear search produced a step of 0.07916. Iteration 1 RMS(Cart)= 0.08339166 RMS(Int)= 0.01307137 Iteration 2 RMS(Cart)= 0.01709638 RMS(Int)= 0.00343732 Iteration 3 RMS(Cart)= 0.00018694 RMS(Int)= 0.00343243 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00343243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64172 -0.00088 0.00042 -0.00167 -0.00129 2.64043 R2 2.65944 0.00025 0.00114 0.00120 0.00228 2.66171 R3 2.05837 0.00009 0.00002 0.00023 0.00025 2.05862 R4 2.65269 -0.00279 -0.00013 -0.00513 -0.00524 2.64745 R5 2.05709 -0.00019 0.00002 -0.00045 -0.00043 2.05666 R6 2.61516 0.01743 -0.00359 0.03039 0.02686 2.64201 R7 2.78663 0.00534 -0.00161 0.01276 0.01115 2.79778 R8 2.64727 -0.00058 -0.00036 -0.00101 -0.00132 2.64596 R9 2.78624 0.01839 -0.00394 0.04781 0.04387 2.83011 R10 2.64033 0.00094 0.00026 0.00169 0.00194 2.64227 R11 2.05890 -0.00086 0.00000 -0.00215 -0.00215 2.05675 R12 2.05687 0.00009 0.00001 0.00023 0.00024 2.05711 R13 2.07577 -0.00265 -0.00083 -0.00721 -0.00803 2.06774 R14 2.08166 0.00839 -0.00067 0.02162 0.02096 2.10262 R15 2.09831 -0.00214 -0.00004 -0.00565 -0.00570 2.09261 R16 3.51330 -0.00927 -0.00269 -0.02830 -0.03099 3.48231 R17 2.09442 -0.00496 -0.00045 -0.01324 -0.01369 2.08073 R18 3.06547 -0.10570 -0.00745 -0.24636 -0.25381 2.81167 R19 2.74111 -0.02002 -0.00123 -0.02607 -0.02730 2.71381 A1 2.10231 0.00272 0.00049 0.00434 0.00475 2.10707 A2 2.09043 -0.00109 -0.00024 -0.00095 -0.00116 2.08927 A3 2.09037 -0.00164 -0.00025 -0.00343 -0.00365 2.08672 A4 2.07917 -0.00409 -0.00156 -0.01195 -0.01350 2.06567 A5 2.10221 0.00236 0.00081 0.00736 0.00814 2.11035 A6 2.10174 0.00172 0.00075 0.00466 0.00540 2.10714 A7 2.09710 0.00360 0.00063 0.01408 0.01459 2.11170 A8 2.18723 0.01890 0.00643 0.05185 0.05782 2.24505 A9 1.99763 -0.02282 -0.00713 -0.06783 -0.07517 1.92246 A10 2.11670 -0.00377 0.00238 -0.01172 -0.00938 2.10732 A11 1.98786 -0.01059 -0.01075 -0.02309 -0.03412 1.95374 A12 2.17862 0.01434 0.00838 0.03468 0.04275 2.22137 A13 2.07481 -0.00244 -0.00216 -0.00434 -0.00642 2.06838 A14 2.10686 0.00067 0.00110 -0.00042 0.00064 2.10750 A15 2.10151 0.00177 0.00106 0.00476 0.00579 2.10730 A16 2.09606 0.00392 0.00020 0.00946 0.00963 2.10569 A17 2.09358 -0.00236 -0.00010 -0.00659 -0.00669 2.08689 A18 2.09352 -0.00156 -0.00010 -0.00293 -0.00303 2.09049 A19 1.99441 0.00814 0.00226 0.01746 0.01966 2.01407 A20 1.96510 -0.00027 0.00166 -0.01857 -0.01698 1.94812 A21 1.86187 -0.00446 0.00043 -0.03921 -0.03890 1.82297 A22 1.98535 -0.00717 0.00236 -0.03353 -0.03631 1.94903 A23 1.69710 0.01796 -0.00923 0.10043 0.08985 1.78695 A24 1.97300 0.00263 0.00302 0.02467 0.03025 2.00325 A25 1.85968 0.01659 0.00648 0.07919 0.08547 1.94514 A26 1.89728 -0.00093 -0.00085 -0.03960 -0.03929 1.85799 A27 2.04561 -0.02809 -0.00181 -0.12090 -0.12240 1.92321 A28 1.70899 0.02132 0.00136 0.04082 0.02707 1.73607 A29 2.42441 -0.06467 -0.00356 -0.22950 -0.24446 2.17995 A30 1.98497 0.02005 0.00108 0.03371 0.01361 1.99858 D1 -0.01247 -0.00205 -0.00055 -0.01180 -0.01265 -0.02511 D2 3.11660 -0.00237 -0.00097 -0.00593 -0.00733 3.10926 D3 -3.14079 -0.00068 -0.00001 -0.00812 -0.00817 3.13423 D4 -0.01173 -0.00101 -0.00043 -0.00225 -0.00285 -0.01458 D5 0.00343 0.00047 0.00036 -0.00276 -0.00231 0.00112 D6 -3.12990 0.00121 0.00040 0.00494 0.00553 -3.12437 D7 3.13175 -0.00089 -0.00018 -0.00642 -0.00676 3.12499 D8 -0.00158 -0.00015 -0.00014 0.00128 0.00108 -0.00050 D9 0.00402 0.00141 -0.00011 0.01942 0.01959 0.02361 D10 3.08955 -0.00653 -0.00222 -0.02655 -0.02997 3.05958 D11 -3.12505 0.00173 0.00031 0.01353 0.01427 -3.11078 D12 -0.03951 -0.00621 -0.00180 -0.03245 -0.03530 -0.07481 D13 0.01369 0.00082 0.00099 -0.01264 -0.01164 0.00205 D14 -3.13161 -0.00421 -0.00030 -0.04770 -0.04669 3.10489 D15 -3.07766 0.00673 0.00266 0.02516 0.02596 -3.05170 D16 0.06022 0.00171 0.00137 -0.00991 -0.00909 0.05113 D17 -0.22171 -0.00579 -0.00122 -0.06709 -0.06850 -0.29021 D18 1.90602 -0.00570 0.00222 -0.12088 -0.11877 1.78725 D19 2.86664 -0.01266 -0.00311 -0.10867 -0.11167 2.75497 D20 -1.28881 -0.01257 0.00033 -0.16246 -0.16194 -1.45076 D21 -0.02260 -0.00235 -0.00116 -0.00199 -0.00353 -0.02612 D22 3.12094 -0.00162 -0.00064 -0.00544 -0.00630 3.11464 D23 3.12313 0.00331 0.00013 0.03720 0.03752 -3.12253 D24 -0.01652 0.00404 0.00066 0.03375 0.03475 0.01823 D25 -2.56887 0.00189 0.00387 -0.00434 0.00022 -2.56864 D26 -0.61947 0.02791 0.00732 0.12781 0.13384 -0.48563 D27 1.53948 0.00687 0.00086 0.05685 0.05844 1.59791 D28 0.56886 -0.00339 0.00257 -0.04096 -0.03778 0.53108 D29 2.51826 0.02264 0.00603 0.09119 0.09584 2.61409 D30 -1.60598 0.00159 -0.00043 0.02022 0.02043 -1.58554 D31 0.01389 0.00179 0.00048 0.00990 0.01064 0.02453 D32 -3.13596 0.00105 0.00044 0.00219 0.00276 -3.13320 D33 -3.12964 0.00106 -0.00005 0.01333 0.01341 -3.11623 D34 0.00369 0.00032 -0.00009 0.00562 0.00553 0.00923 D35 2.58443 0.01182 -0.00129 0.15956 0.14955 2.73398 D36 -1.23703 -0.00681 -0.00205 -0.05985 -0.06087 -1.29789 D37 -1.64849 0.01618 -0.00004 0.18702 0.18502 -1.46347 D38 0.81323 -0.00245 -0.00080 -0.03239 -0.02539 0.78784 D39 0.47968 0.00924 0.00274 0.11674 0.11552 0.59520 D40 2.94140 -0.00939 0.00198 -0.10267 -0.09489 2.84651 Item Value Threshold Converged? Maximum Force 0.105695 0.000450 NO RMS Force 0.016035 0.000300 NO Maximum Displacement 0.394649 0.001800 NO RMS Displacement 0.080662 0.001200 NO Predicted change in Energy=-5.522287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.788563 -1.089631 0.047236 2 6 0 1.532725 -1.377891 0.587691 3 6 0 0.554080 -0.375593 0.568368 4 6 0 0.814428 0.873843 -0.002415 5 6 0 2.062158 1.154254 -0.572541 6 6 0 3.052229 0.167849 -0.529952 7 1 0 -1.263985 -1.473433 1.086273 8 1 0 3.568057 -1.850573 0.056993 9 1 0 1.316344 -2.358420 1.007472 10 6 0 -0.863783 -0.459985 0.986082 11 6 0 -0.384500 1.770213 0.042169 12 1 0 2.256846 2.118092 -1.039114 13 1 0 4.032304 0.366695 -0.959966 14 1 0 -0.422358 2.446385 -0.833965 15 16 0 -1.779203 0.565948 0.024690 16 8 0 -2.836667 1.407024 0.647685 17 8 0 -2.209674 -0.176132 -1.126985 18 1 0 -0.447813 2.412136 0.934523 19 1 0 -1.024971 0.002191 1.985290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397253 0.000000 3 C 2.402987 1.400971 0.000000 4 C 2.784763 2.436079 1.398094 0.000000 5 C 2.438608 2.835171 2.432366 1.400179 0.000000 6 C 1.408518 2.438715 2.782514 2.405093 1.398231 7 H 4.201196 2.842411 2.186055 3.318848 4.551882 8 H 1.089375 2.155840 3.394278 3.874073 3.419507 9 H 2.167788 1.088335 2.169208 3.423349 3.923208 10 C 3.823287 2.597021 1.480521 2.360639 3.687303 11 C 4.271659 3.726112 2.400480 1.497631 2.596808 12 H 3.428173 3.923359 3.420801 2.168748 1.088384 13 H 2.163847 3.418585 3.871026 3.395412 2.156809 14 H 4.856948 4.524217 3.299019 2.166565 2.812608 15 S 4.858594 3.881282 2.574159 2.611984 3.931773 16 O 6.183610 5.181788 3.831602 3.746653 5.054832 17 O 5.214945 4.288343 3.248437 3.392978 4.508423 18 H 4.850132 4.290353 2.984844 2.199421 3.186449 19 H 4.414881 3.224859 2.154945 2.845020 4.171344 6 7 8 9 10 6 C 0.000000 7 H 4.892412 0.000000 8 H 2.164396 4.954824 0.000000 9 H 3.429140 2.729013 2.496303 0.000000 10 C 4.245902 1.094202 4.736892 2.890929 0.000000 11 C 3.834841 3.519217 5.360319 4.568402 2.468697 12 H 2.166871 5.460090 4.320999 5.011210 4.526171 13 H 1.088577 5.968572 2.483145 4.321285 5.333120 14 H 4.166162 4.445292 5.931362 5.431402 3.457515 15 S 4.879431 2.356159 5.868032 4.370378 1.677738 16 O 6.132004 3.310999 7.209808 5.617430 2.737243 17 O 5.306825 2.734197 6.130883 4.663807 2.521318 18 H 4.408152 3.973262 5.921820 5.086824 2.902545 19 H 4.793479 1.744369 5.314787 3.465598 1.112657 11 12 13 14 15 11 C 0.000000 12 H 2.875222 0.000000 13 H 4.741550 2.495177 0.000000 14 H 1.107363 2.707027 4.917825 0.000000 15 S 1.842758 4.453147 5.897700 2.472723 0.000000 16 O 2.551798 5.412465 7.130889 3.017357 1.487871 17 O 2.913149 5.022050 6.267763 3.187154 1.436086 18 H 1.101076 3.361083 5.276776 1.769003 2.451287 19 H 2.704038 4.939067 5.863738 3.779606 2.175003 16 17 18 19 16 O 0.000000 17 O 2.459462 0.000000 18 H 2.607518 3.748747 0.000000 19 H 2.654239 3.334903 2.691665 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 3.055952 0.722923 0.102042 2 6 0 1.870229 1.398348 -0.198255 3 6 0 0.698929 0.646825 -0.359475 4 6 0 0.706351 -0.741715 -0.196483 5 6 0 1.887182 -1.417098 0.135179 6 6 0 3.065142 -0.675692 0.268511 7 1 0 -0.858029 2.181303 -0.349549 8 1 0 3.981015 1.284898 0.225246 9 1 0 1.853881 2.481975 -0.298045 10 6 0 -0.683688 1.126660 -0.583240 11 6 0 -0.659536 -1.332276 -0.365267 12 1 0 1.888069 -2.494896 0.286599 13 1 0 3.996539 -1.180868 0.518106 14 1 0 -0.804806 -2.218484 0.282642 15 16 0 -1.756933 0.059128 0.140172 16 8 0 -2.998365 -0.334421 -0.579361 17 8 0 -1.964578 0.491928 1.493653 18 1 0 -0.900166 -1.652868 -1.390784 19 1 0 -0.985393 1.024991 -1.649374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5432136 0.6878772 0.6156910 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3067047297 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000217 -0.001528 0.002188 Ang= 0.31 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) = -0.677881981521E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-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 0.001225917 0.005086129 -0.002482418 2 6 -0.004501155 0.003103942 0.001900256 3 6 0.005532394 -0.014757909 -0.001931630 4 6 0.003987023 0.022182593 -0.003866618 5 6 -0.002176886 -0.000449082 0.003204689 6 6 -0.002074251 -0.005153482 0.001822566 7 1 0.002236697 -0.011362823 -0.000142326 8 1 0.000049813 0.000311242 0.000116349 9 1 0.000136413 0.000731317 0.000083040 10 6 -0.002860884 -0.031011627 0.046625617 11 6 -0.002519251 -0.009527899 -0.034624903 12 1 -0.000244795 -0.000273030 0.000710196 13 1 0.000246123 -0.000086756 0.000100186 14 1 0.000610313 0.002003992 0.004293264 15 16 -0.033967717 0.069825617 -0.018589065 16 8 0.018859773 -0.026236977 -0.002841037 17 8 0.005167740 0.004297736 -0.012012892 18 1 0.001113970 -0.000191214 -0.001074911 19 1 0.009178764 -0.008491768 0.018709637 ------------------------------------------------------------------- Cartesian Forces: Max 0.069825617 RMS 0.015455165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.142961546 RMS 0.032974802 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.47D-02 DEPred=-5.52D-02 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 6.02D-01 DXNew= 8.4853D-01 1.8045D+00 Trust test= 6.29D-01 RLast= 6.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00756 0.01057 0.01536 0.01803 Eigenvalues --- 0.01890 0.02077 0.02086 0.02096 0.02119 Eigenvalues --- 0.02121 0.02134 0.04398 0.05080 0.06286 Eigenvalues --- 0.07021 0.08383 0.11650 0.13526 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16032 0.16107 Eigenvalues --- 0.21522 0.21997 0.22610 0.23919 0.24626 Eigenvalues --- 0.24986 0.27371 0.30692 0.32497 0.32543 Eigenvalues --- 0.33008 0.33241 0.33776 0.34865 0.34918 Eigenvalues --- 0.34996 0.35000 0.37887 0.39633 0.41700 Eigenvalues --- 0.44313 0.45298 0.45802 0.46254 0.91056 Eigenvalues --- 2.21853 RFO step: Lambda=-8.90897713D-02 EMin= 2.38804054D-03 Quartic linear search produced a step of -0.12614. Iteration 1 RMS(Cart)= 0.15650189 RMS(Int)= 0.02037166 Iteration 2 RMS(Cart)= 0.02996222 RMS(Int)= 0.00122108 Iteration 3 RMS(Cart)= 0.00085645 RMS(Int)= 0.00092786 Iteration 4 RMS(Cart)= 0.00000215 RMS(Int)= 0.00092786 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64043 -0.00859 0.00016 -0.00661 -0.00638 2.63404 R2 2.66171 -0.02229 -0.00029 -0.01051 -0.01075 2.65096 R3 2.05862 -0.00018 -0.00003 0.00031 0.00027 2.05889 R4 2.64745 0.00207 0.00066 -0.00290 -0.00222 2.64523 R5 2.05666 -0.00065 0.00005 -0.00102 -0.00096 2.05569 R6 2.64201 0.09629 -0.00339 0.09261 0.08916 2.73117 R7 2.79778 0.01310 -0.00141 0.00405 0.00264 2.80042 R8 2.64596 0.00467 0.00017 0.00065 0.00075 2.64670 R9 2.83011 0.03071 -0.00553 0.02309 0.01755 2.84767 R10 2.64227 -0.00851 -0.00024 -0.00565 -0.00590 2.63637 R11 2.05675 -0.00059 0.00027 -0.00286 -0.00259 2.05416 R12 2.05711 0.00017 -0.00003 0.00062 0.00059 2.05770 R13 2.06774 0.00969 0.00101 -0.00534 -0.00433 2.06342 R14 2.10262 0.01194 -0.00264 0.02631 0.02367 2.12628 R15 2.09261 -0.00219 0.00072 -0.00912 -0.00840 2.08421 R16 3.48231 -0.02345 0.00391 -0.12519 -0.12128 3.36103 R17 2.08073 -0.00105 0.00173 -0.02088 -0.01915 2.06158 R18 2.81167 -0.02943 0.03201 -0.38572 -0.35370 2.45796 R19 2.71381 0.00586 0.00344 -0.03985 -0.03640 2.67741 A1 2.10707 0.00111 -0.00060 0.00579 0.00511 2.11217 A2 2.08927 -0.00036 0.00015 -0.00135 -0.00126 2.08801 A3 2.08672 -0.00064 0.00046 -0.00413 -0.00372 2.08300 A4 2.06567 0.02454 0.00170 0.01109 0.01257 2.07824 A5 2.11035 -0.01205 -0.00103 -0.00345 -0.00460 2.10575 A6 2.10714 -0.01244 -0.00068 -0.00743 -0.00825 2.09889 A7 2.11170 -0.02343 -0.00184 -0.01509 -0.01735 2.09435 A8 2.24505 -0.09360 -0.00729 -0.02264 -0.03010 2.21494 A9 1.92246 0.11831 0.00948 0.04085 0.05023 1.97269 A10 2.10732 -0.03116 0.00118 -0.02032 -0.01938 2.08793 A11 1.95374 0.14296 0.00430 0.05678 0.06123 2.01498 A12 2.22137 -0.11161 -0.00539 -0.03678 -0.04200 2.17937 A13 2.06838 0.02733 0.00081 0.01245 0.01294 2.08132 A14 2.10750 -0.01398 -0.00008 -0.00851 -0.00858 2.09892 A15 2.10730 -0.01336 -0.00073 -0.00396 -0.00467 2.10263 A16 2.10569 0.00185 -0.00122 0.00639 0.00507 2.11076 A17 2.08689 -0.00109 0.00084 -0.00498 -0.00409 2.08281 A18 2.09049 -0.00077 0.00038 -0.00151 -0.00109 2.08940 A19 2.01407 -0.01217 -0.00248 0.02863 0.02621 2.04028 A20 1.94812 -0.01589 0.00214 -0.01883 -0.01662 1.93150 A21 1.82297 0.00158 0.00491 -0.01253 -0.00751 1.81546 A22 1.94903 -0.01586 0.00458 -0.02260 -0.01861 1.93042 A23 1.78695 0.08244 -0.01133 0.07735 0.06584 1.85279 A24 2.00325 -0.02923 -0.00382 0.00990 0.00661 2.00986 A25 1.94514 -0.05273 -0.01078 0.03187 0.02067 1.96581 A26 1.85799 0.00823 0.00496 -0.02002 -0.01532 1.84266 A27 1.92321 0.00506 0.01544 -0.07431 -0.05900 1.86421 A28 1.73607 0.02467 -0.00342 0.11290 0.11274 1.84881 A29 2.17995 -0.03099 0.03084 -0.30793 -0.27399 1.90595 A30 1.99858 0.00365 -0.00172 0.06491 0.06917 2.06775 D1 -0.02511 0.00477 0.00160 0.00363 0.00488 -0.02023 D2 3.10926 0.01296 0.00092 0.03777 0.03851 -3.13541 D3 3.13423 -0.00230 0.00103 -0.01614 -0.01552 3.11871 D4 -0.01458 0.00589 0.00036 0.01799 0.01810 0.00352 D5 0.00112 -0.00527 0.00029 -0.01913 -0.01924 -0.01811 D6 -3.12437 -0.00484 -0.00070 -0.01170 -0.01273 -3.13710 D7 3.12499 0.00179 0.00085 0.00064 0.00114 3.12613 D8 -0.00050 0.00222 -0.00014 0.00808 0.00764 0.00714 D9 0.02361 0.00524 -0.00247 0.03609 0.03387 0.05748 D10 3.05958 0.02929 0.00378 0.07973 0.08302 -3.14059 D11 -3.11078 -0.00293 -0.00180 0.00200 0.00036 -3.11042 D12 -0.07481 0.02112 0.00445 0.04565 0.04951 -0.02530 D13 0.00205 -0.01581 0.00147 -0.06183 -0.05997 -0.05792 D14 3.10489 -0.01336 0.00589 -0.07065 -0.06464 3.04025 D15 -3.05170 -0.02538 -0.00327 -0.09517 -0.09875 3.13273 D16 0.05113 -0.02293 0.00115 -0.10399 -0.10342 -0.05228 D17 -0.29021 -0.00695 0.00864 -0.09001 -0.08150 -0.37171 D18 1.78725 -0.02571 0.01498 -0.10039 -0.08562 1.70163 D19 2.75497 0.00943 0.01409 -0.05252 -0.03822 2.71674 D20 -1.45076 -0.00933 0.02043 -0.06290 -0.04235 -1.49310 D21 -0.02612 0.01535 0.00044 0.04548 0.04592 0.01980 D22 3.11464 0.00784 0.00080 0.01917 0.01986 3.13450 D23 -3.12253 0.00606 -0.00473 0.05347 0.04853 -3.07400 D24 0.01823 -0.00145 -0.00438 0.02716 0.02248 0.04070 D25 -2.56864 -0.03133 -0.00003 -0.10106 -0.10106 -2.66971 D26 -0.48563 -0.05314 -0.01688 -0.02949 -0.04645 -0.53209 D27 1.59791 -0.00810 -0.00737 -0.06415 -0.07136 1.52655 D28 0.53108 -0.02591 0.00477 -0.10992 -0.10520 0.42588 D29 2.61409 -0.04772 -0.01209 -0.03836 -0.05059 2.56350 D30 -1.58554 -0.00268 -0.00258 -0.07301 -0.07550 -1.66104 D31 0.02453 -0.00450 -0.00134 -0.00517 -0.00684 0.01769 D32 -3.13320 -0.00494 -0.00035 -0.01265 -0.01340 3.13659 D33 -3.11623 0.00301 -0.00169 0.02113 0.01927 -3.09696 D34 0.00923 0.00258 -0.00070 0.01365 0.01271 0.02194 D35 2.73398 -0.00552 -0.01886 -0.03187 -0.04964 2.68434 D36 -1.29789 0.00108 0.00768 -0.06134 -0.05579 -1.35369 D37 -1.46347 -0.00172 -0.02334 0.00125 -0.02035 -1.48382 D38 0.78784 0.00488 0.00320 -0.02823 -0.02650 0.76134 D39 0.59520 -0.02120 -0.01457 -0.05128 -0.06385 0.53135 D40 2.84651 -0.01460 0.01197 -0.08076 -0.07000 2.77651 Item Value Threshold Converged? Maximum Force 0.142962 0.000450 NO RMS Force 0.032975 0.000300 NO Maximum Displacement 0.782414 0.001800 NO RMS Displacement 0.167727 0.001200 NO Predicted change in Energy=-6.328924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.774104 -1.095026 0.021459 2 6 0 1.547115 -1.408441 0.603835 3 6 0 0.541813 -0.434970 0.637753 4 6 0 0.758123 0.849282 0.011076 5 6 0 2.000932 1.137120 -0.567009 6 6 0 3.002815 0.166453 -0.548009 7 1 0 -1.200245 -1.594882 1.325034 8 1 0 3.570264 -1.838689 0.009250 9 1 0 1.378170 -2.386613 1.048810 10 6 0 -0.817210 -0.578749 1.210875 11 6 0 -0.435855 1.768379 -0.010952 12 1 0 2.172663 2.097263 -1.046837 13 1 0 3.970336 0.380523 -0.999406 14 1 0 -0.374945 2.463422 -0.865135 15 16 0 -1.868484 0.716976 -0.084887 16 8 0 -2.839436 1.398629 0.448421 17 8 0 -2.027121 0.237904 -1.408787 18 1 0 -0.552263 2.398657 0.871856 19 1 0 -0.856000 -0.154264 2.252190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393876 0.000000 3 C 2.408031 1.399796 0.000000 4 C 2.800825 2.463978 1.445274 0.000000 5 C 2.434454 2.838434 2.460070 1.400574 0.000000 6 C 1.402830 2.434358 2.797190 2.411944 1.395108 7 H 4.212435 2.846555 2.202843 3.396414 4.614238 8 H 1.089519 2.152155 3.396609 3.890157 3.413256 9 H 2.161546 1.087826 2.162723 3.454326 3.926245 10 C 3.818218 2.578162 1.481920 2.441406 3.747933 11 C 4.301625 3.795039 2.496277 1.506920 2.577909 12 H 3.419605 3.925046 3.451046 2.162766 1.087014 13 H 2.156474 3.412150 3.885882 3.399870 2.153591 14 H 4.833748 4.565470 3.391135 2.158017 2.737289 15 S 4.984805 4.081428 2.767439 2.631687 3.921905 16 O 6.157308 5.210147 3.851075 3.665445 4.952641 17 O 5.184020 4.419985 3.352687 3.185495 4.212172 18 H 4.898338 4.355826 3.046515 2.204228 3.190708 19 H 4.363353 3.172538 2.153854 2.938553 4.216351 6 7 8 9 10 6 C 0.000000 7 H 4.927099 0.000000 8 H 2.157111 4.954642 0.000000 9 H 3.421615 2.711339 2.487204 0.000000 10 C 4.271017 1.091913 4.720304 2.848566 0.000000 11 C 3.831325 3.698739 5.390763 4.655936 2.673444 12 H 2.160095 5.534818 4.308169 5.012794 4.604089 13 H 1.088889 6.003344 2.470292 4.309473 5.359676 14 H 4.097061 4.684847 5.902320 5.500858 3.709477 15 S 4.924136 2.789105 6.010013 4.632310 2.112600 16 O 6.053349 3.523706 7.194258 5.698835 2.929293 17 O 5.103558 3.393612 6.136267 4.952159 2.998906 18 H 4.431404 4.071069 5.974480 5.163012 3.008335 19 H 4.778539 1.747428 5.240217 3.379796 1.125180 11 12 13 14 15 11 C 0.000000 12 H 2.825878 0.000000 13 H 4.724161 2.486177 0.000000 14 H 1.102916 2.580193 4.820577 0.000000 15 S 1.778578 4.377374 5.919574 2.426833 0.000000 16 O 2.474862 5.276838 7.036031 2.988801 1.300699 17 O 2.613125 4.607212 6.013103 2.824565 1.416823 18 H 1.090941 3.346258 5.294184 1.747219 2.340053 19 H 2.999148 5.012559 5.844004 4.098952 2.691860 16 17 18 19 16 O 0.000000 17 O 2.335885 0.000000 18 H 2.531899 3.470647 0.000000 19 H 3.098238 3.863686 2.918044 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 3.101754 0.539008 0.280022 2 6 0 2.001322 1.370775 0.079764 3 6 0 0.771543 0.799886 -0.268312 4 6 0 0.638065 -0.637128 -0.345728 5 6 0 1.760582 -1.448923 -0.139447 6 6 0 2.986084 -0.854009 0.161467 7 1 0 -0.598391 2.516519 -0.098112 8 1 0 4.068305 0.975193 0.530174 9 1 0 2.099093 2.450633 0.167596 10 6 0 -0.501558 1.514791 -0.521712 11 6 0 -0.758634 -1.145272 -0.594378 12 1 0 1.670484 -2.531074 -0.188765 13 1 0 3.862649 -1.478200 0.327901 14 1 0 -0.882719 -2.159009 -0.178008 15 16 0 -1.856275 0.039604 0.150332 16 8 0 -2.976847 -0.051535 -0.503755 17 8 0 -1.874758 -0.159568 1.552963 18 1 0 -1.043751 -1.222979 -1.644532 19 1 0 -0.657378 1.669309 -1.625286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4312114 0.6833247 0.6115012 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 340.8683264788 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992716 -0.118999 0.000297 0.018793 Ang= -13.84 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) = -0.348844623122E-01 A.U. after 18 cycles NFock= 17 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006307913 0.004713356 -0.003568186 2 6 -0.009363869 0.006402317 0.004832886 3 6 -0.011153659 0.018575352 -0.010408349 4 6 -0.003664847 -0.009763912 0.010079393 5 6 -0.012419271 0.000449629 0.002737113 6 6 0.002772898 -0.007460542 0.000849649 7 1 -0.000954275 0.005454850 -0.008214668 8 1 -0.000048366 -0.000121540 -0.000277453 9 1 -0.000361759 0.000196727 -0.000431847 10 6 -0.025113171 0.029354200 -0.019670779 11 6 0.017569439 -0.008644715 -0.010383143 12 1 0.000377295 0.000584091 0.000584936 13 1 0.000181122 0.000341267 0.000292448 14 1 0.000173447 0.002005879 -0.001189574 15 16 0.163940718 -0.095368653 -0.021429340 16 8 -0.131952191 0.073302178 0.084581405 17 8 -0.000949879 -0.024355833 -0.018589987 18 1 0.008180201 0.006101343 0.006661564 19 1 -0.003521749 -0.001765993 -0.016456069 ------------------------------------------------------------------- Cartesian Forces: Max 0.163940718 RMS 0.035407562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.171595401 RMS 0.040854454 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 3.29D-02 DEPred=-6.33D-02 R=-5.20D-01 Trust test=-5.20D-01 RLast= 6.17D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66923. Iteration 1 RMS(Cart)= 0.10843778 RMS(Int)= 0.00709695 Iteration 2 RMS(Cart)= 0.00760007 RMS(Int)= 0.00013681 Iteration 3 RMS(Cart)= 0.00005876 RMS(Int)= 0.00012964 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63404 0.01587 0.00427 0.00000 0.00426 2.63830 R2 2.65096 0.01004 0.00719 0.00000 0.00718 2.65815 R3 2.05889 0.00005 -0.00018 0.00000 -0.00018 2.05871 R4 2.64523 -0.01257 0.00149 0.00000 0.00148 2.64671 R5 2.05569 -0.00030 0.00064 0.00000 0.00064 2.05634 R6 2.73117 -0.08299 -0.05967 0.00000 -0.05966 2.67152 R7 2.80042 0.00678 -0.00177 0.00000 -0.00177 2.79865 R8 2.64670 -0.01872 -0.00050 0.00000 -0.00048 2.64622 R9 2.84767 -0.07435 -0.01175 0.00000 -0.01175 2.83592 R10 2.63637 0.00983 0.00395 0.00000 0.00395 2.64032 R11 2.05416 0.00032 0.00173 0.00000 0.00173 2.05589 R12 2.05770 0.00011 -0.00040 0.00000 -0.00040 2.05731 R13 2.06342 -0.00560 0.00289 0.00000 0.00289 2.06631 R14 2.12628 -0.01577 -0.01584 0.00000 -0.01584 2.11044 R15 2.08421 0.00219 0.00562 0.00000 0.00562 2.08983 R16 3.36103 0.00059 0.08117 0.00000 0.08117 3.44219 R17 2.06158 0.00804 0.01282 0.00000 0.01282 2.07440 R18 2.45796 0.17160 0.23671 0.00000 0.23671 2.69467 R19 2.67741 0.02571 0.02436 0.00000 0.02436 2.70177 A1 2.11217 0.00047 -0.00342 0.00000 -0.00340 2.10878 A2 2.08801 -0.00021 0.00084 0.00000 0.00085 2.08886 A3 2.08300 -0.00025 0.00249 0.00000 0.00250 2.08550 A4 2.07824 -0.01633 -0.00841 0.00000 -0.00837 2.06987 A5 2.10575 0.00877 0.00308 0.00000 0.00311 2.10886 A6 2.09889 0.00771 0.00552 0.00000 0.00555 2.10444 A7 2.09435 0.00674 0.01161 0.00000 0.01170 2.10606 A8 2.21494 0.06901 0.02015 0.00000 0.02020 2.23514 A9 1.97269 -0.07643 -0.03361 0.00000 -0.03359 1.93910 A10 2.08793 0.04244 0.01297 0.00000 0.01303 2.10096 A11 2.01498 -0.16188 -0.04098 0.00000 -0.04100 1.97397 A12 2.17937 0.11912 0.02811 0.00000 0.02808 2.20745 A13 2.08132 -0.02815 -0.00866 0.00000 -0.00859 2.07273 A14 2.09892 0.01416 0.00574 0.00000 0.00574 2.10466 A15 2.10263 0.01413 0.00313 0.00000 0.00312 2.10575 A16 2.11076 -0.00469 -0.00339 0.00000 -0.00337 2.10739 A17 2.08281 0.00249 0.00273 0.00000 0.00272 2.08553 A18 2.08940 0.00220 0.00073 0.00000 0.00072 2.09012 A19 2.04028 0.00092 -0.01754 0.00000 -0.01755 2.02272 A20 1.93150 0.00769 0.01112 0.00000 0.01111 1.94261 A21 1.81546 0.00300 0.00503 0.00000 0.00500 1.82046 A22 1.93042 0.04901 0.01245 0.00000 0.01273 1.94316 A23 1.85279 -0.15608 -0.04406 0.00000 -0.04398 1.80881 A24 2.00986 0.03003 -0.00442 0.00000 -0.00461 2.00524 A25 1.96581 0.07655 -0.01383 0.00000 -0.01373 1.95208 A26 1.84266 -0.01832 0.01025 0.00000 0.01027 1.85293 A27 1.86421 0.02592 0.03949 0.00000 0.03950 1.90371 A28 1.84881 0.02974 -0.07545 0.00000 -0.07591 1.77290 A29 1.90595 0.01947 0.18337 0.00000 0.18300 2.08895 A30 2.06775 -0.00333 -0.04629 0.00000 -0.04698 2.02076 D1 -0.02023 -0.00435 -0.00327 0.00000 -0.00318 -0.02342 D2 -3.13541 -0.01113 -0.02577 0.00000 -0.02572 3.12205 D3 3.11871 0.00213 0.01039 0.00000 0.01048 3.12919 D4 0.00352 -0.00466 -0.01212 0.00000 -0.01206 -0.00853 D5 -0.01811 0.00505 0.01287 0.00000 0.01296 -0.00516 D6 -3.13710 0.00479 0.00852 0.00000 0.00859 -3.12851 D7 3.12613 -0.00141 -0.00076 0.00000 -0.00068 3.12545 D8 0.00714 -0.00167 -0.00511 0.00000 -0.00505 0.00210 D9 0.05748 -0.00513 -0.02266 0.00000 -0.02273 0.03475 D10 -3.14059 -0.02368 -0.05556 0.00000 -0.05542 3.08718 D11 -3.11042 0.00164 -0.00024 0.00000 -0.00029 -3.11071 D12 -0.02530 -0.01691 -0.03313 0.00000 -0.03298 -0.05828 D13 -0.05792 0.01331 0.04013 0.00000 0.04005 -0.01787 D14 3.04025 0.00861 0.04326 0.00000 0.04320 3.08345 D15 3.13273 0.02528 0.06609 0.00000 0.06621 -3.08425 D16 -0.05228 0.02059 0.06921 0.00000 0.06935 0.01707 D17 -0.37171 0.00138 0.05454 0.00000 0.05458 -0.31713 D18 1.70163 0.01206 0.05730 0.00000 0.05735 1.75898 D19 2.71674 -0.01414 0.02558 0.00000 0.02553 2.74227 D20 -1.49310 -0.00347 0.02834 0.00000 0.02831 -1.46480 D21 0.01980 -0.01380 -0.03073 0.00000 -0.03072 -0.01092 D22 3.13450 -0.00730 -0.01329 0.00000 -0.01327 3.12124 D23 -3.07400 -0.00098 -0.03248 0.00000 -0.03244 -3.10644 D24 0.04070 0.00552 -0.01504 0.00000 -0.01498 0.02572 D25 -2.66971 0.03593 0.06763 0.00000 0.06761 -2.60210 D26 -0.53209 0.05930 0.03109 0.00000 0.03114 -0.50095 D27 1.52655 0.00197 0.04775 0.00000 0.04770 1.57425 D28 0.42588 0.02825 0.07041 0.00000 0.07040 0.49628 D29 2.56350 0.05162 0.03386 0.00000 0.03393 2.59743 D30 -1.66104 -0.00571 0.05053 0.00000 0.05049 -1.61055 D31 0.01769 0.00491 0.00458 0.00000 0.00464 0.02233 D32 3.13659 0.00517 0.00897 0.00000 0.00905 -3.13755 D33 -3.09696 -0.00161 -0.01290 0.00000 -0.01286 -3.10982 D34 0.02194 -0.00134 -0.00851 0.00000 -0.00846 0.01349 D35 2.68434 -0.02817 0.03322 0.00000 0.03328 2.71762 D36 -1.35369 0.00029 0.03734 0.00000 0.03773 -1.31596 D37 -1.48382 -0.02588 0.01362 0.00000 0.01333 -1.47049 D38 0.76134 0.00258 0.01774 0.00000 0.01779 0.77913 D39 0.53135 0.00851 0.04273 0.00000 0.04246 0.57380 D40 2.77651 0.03697 0.04685 0.00000 0.04691 2.82342 Item Value Threshold Converged? Maximum Force 0.171595 0.000450 NO RMS Force 0.040854 0.000300 NO Maximum Displacement 0.525618 0.001800 NO RMS Displacement 0.112040 0.001200 NO Predicted change in Energy=-4.765087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.785350 -1.091174 0.038269 2 6 0 1.539078 -1.388006 0.593132 3 6 0 0.550976 -0.395395 0.591465 4 6 0 0.796878 0.865849 0.002093 5 6 0 2.042756 1.148765 -0.571176 6 6 0 3.036982 0.167700 -0.536646 7 1 0 -1.243254 -1.515002 1.166370 8 1 0 3.570607 -1.846294 0.040641 9 1 0 1.338557 -2.367924 1.021687 10 6 0 -0.849476 -0.500317 1.061612 11 6 0 -0.400594 1.770082 0.025210 12 1 0 2.229579 2.111399 -1.042371 13 1 0 4.012794 0.371723 -0.974126 14 1 0 -0.406123 2.452743 -0.844813 15 16 0 -1.810224 0.616940 -0.009069 16 8 0 -2.839072 1.404800 0.586002 17 8 0 -2.157937 -0.040241 -1.230254 18 1 0 -0.480643 2.408152 0.914848 19 1 0 -0.971456 -0.050828 2.076659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396129 0.000000 3 C 2.404696 1.400580 0.000000 4 C 2.790209 2.445414 1.413705 0.000000 5 C 2.437252 2.836284 2.441632 1.400318 0.000000 6 C 1.406631 2.437281 2.787461 2.407430 1.397199 7 H 4.204984 2.843607 2.191643 3.344567 4.573027 8 H 1.089422 2.154620 3.395098 3.879533 3.417459 9 H 2.165735 1.088167 2.167082 3.433697 3.924310 10 C 3.822081 2.590879 1.480983 2.387356 3.708163 11 C 4.282195 3.749450 2.432163 1.500703 2.590689 12 H 3.425367 3.923965 3.430910 2.166779 1.087931 13 H 2.161396 3.416463 3.876046 3.396952 2.155740 14 H 4.850225 4.539036 3.330289 2.163953 2.787875 15 S 4.902977 3.949718 2.638319 2.618981 3.929918 16 O 6.177704 5.193073 3.838380 3.721767 5.023630 17 O 5.210537 4.336949 3.283749 3.327252 4.415194 18 H 4.866249 4.312028 3.004777 2.200882 3.187768 19 H 4.398971 3.208064 2.154606 2.875957 4.187544 6 7 8 9 10 6 C 0.000000 7 H 4.904301 0.000000 8 H 2.161987 4.954824 0.000000 9 H 3.426724 2.722895 2.493310 0.000000 10 C 4.255024 1.093445 4.731931 2.876984 0.000000 11 C 3.834089 3.578281 5.371113 4.597902 2.535810 12 H 2.164630 5.485425 4.316782 5.011845 4.552844 13 H 1.088680 5.980594 2.478888 4.317462 5.342879 14 H 4.143834 4.526438 5.922849 5.455874 3.542821 15 S 4.896484 2.499657 5.918051 4.459449 1.821443 16 O 6.108909 3.377677 7.207706 5.645870 2.795383 17 O 5.245142 2.958948 6.139481 4.766007 2.678878 18 H 4.415897 4.004494 5.939459 5.111927 2.935433 19 H 4.790062 1.745367 5.291446 3.437740 1.116799 11 12 13 14 15 11 C 0.000000 12 H 2.859027 0.000000 13 H 4.736251 2.492185 0.000000 14 H 1.105892 2.665046 4.886123 0.000000 15 S 1.821529 4.429574 5.907538 2.457670 0.000000 16 O 2.528655 5.370485 7.102769 3.010757 1.425960 17 O 2.818104 4.890312 6.189769 3.071219 1.429714 18 H 1.097724 3.356200 5.282636 1.761803 2.414508 19 H 2.801792 4.964897 5.859061 3.888762 2.345145 16 17 18 19 16 O 0.000000 17 O 2.418857 0.000000 18 H 2.583998 3.661885 0.000000 19 H 2.798018 3.513335 2.763563 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 3.073661 0.669123 0.165987 2 6 0 1.914514 1.397403 -0.108173 3 6 0 0.722201 0.698860 -0.336321 4 6 0 0.684746 -0.711624 -0.248608 5 6 0 1.847345 -1.433807 0.047540 6 6 0 3.041871 -0.735179 0.240391 7 1 0 -0.777597 2.296102 -0.284167 8 1 0 4.013287 1.193977 0.334723 9 1 0 1.935342 2.484645 -0.147887 10 6 0 -0.628984 1.254006 -0.580092 11 6 0 -0.691132 -1.277481 -0.445779 12 1 0 1.818597 -2.517876 0.134495 13 1 0 3.956203 -1.280686 0.467645 14 1 0 -0.828716 -2.210966 0.131000 15 16 0 -1.790117 0.050830 0.142259 16 8 0 -2.992975 -0.237819 -0.567090 17 8 0 -1.935725 0.279979 1.545958 18 1 0 -0.946263 -1.520227 -1.485481 19 1 0 -0.884709 1.236676 -1.667081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5075994 0.6845651 0.6151297 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 341.6417188074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999222 -0.038988 0.000362 0.005932 Ang= -4.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996693 0.080234 0.000089 -0.012858 Ang= 9.32 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) = -0.819426565442E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9976 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 0.002997132 0.004991531 -0.002820737 2 6 -0.006217237 0.004453738 0.002921332 3 6 -0.000783815 -0.002146566 -0.005393739 4 6 0.000860019 0.010158296 0.001098217 5 6 -0.005654450 -0.000085688 0.002993734 6 6 -0.000512925 -0.005996608 0.001547812 7 1 0.000971458 -0.003537888 -0.003606433 8 1 0.000018615 0.000172177 -0.000027139 9 1 -0.000036552 0.000555821 -0.000100467 10 6 -0.024842525 0.003502117 0.010477952 11 6 0.002256853 -0.011011866 -0.027818275 12 1 -0.000032108 0.000006403 0.000681720 13 1 0.000231257 0.000058229 0.000162129 14 1 0.000459971 0.002046340 0.002531460 15 16 0.034593867 0.006127723 0.002943623 16 8 -0.017652240 0.000216297 0.019411499 17 8 0.005237770 -0.004858198 -0.009674757 18 1 0.003317825 0.001778743 0.001321259 19 1 0.004787082 -0.006430600 0.003350812 ------------------------------------------------------------------- Cartesian Forces: Max 0.034593867 RMS 0.008556248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052947868 RMS 0.010344284 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00877 0.01058 0.01530 0.01831 Eigenvalues --- 0.02077 0.02084 0.02096 0.02118 0.02119 Eigenvalues --- 0.02134 0.02303 0.04664 0.05221 0.06328 Eigenvalues --- 0.06961 0.08594 0.13413 0.15723 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16065 0.17046 Eigenvalues --- 0.21439 0.21998 0.22612 0.23888 0.24641 Eigenvalues --- 0.24974 0.27280 0.32442 0.32514 0.32726 Eigenvalues --- 0.33238 0.33286 0.34864 0.34918 0.34995 Eigenvalues --- 0.35000 0.35782 0.38183 0.39841 0.41657 Eigenvalues --- 0.44509 0.45368 0.45805 0.46290 0.91782 Eigenvalues --- 4.54300 RFO step: Lambda=-3.44542651D-02 EMin= 2.46451372D-03 Quartic linear search produced a step of -0.01767. Iteration 1 RMS(Cart)= 0.13675776 RMS(Int)= 0.01117437 Iteration 2 RMS(Cart)= 0.01428363 RMS(Int)= 0.00114186 Iteration 3 RMS(Cart)= 0.00017691 RMS(Int)= 0.00113320 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00113320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00392 0.00004 0.00256 0.00260 2.64090 R2 2.65815 -0.00452 0.00006 -0.01925 -0.01926 2.63888 R3 2.05871 -0.00011 0.00000 -0.00032 -0.00032 2.05839 R4 2.64671 -0.00590 0.00001 -0.01132 -0.01122 2.63549 R5 2.05634 -0.00053 0.00001 -0.00172 -0.00172 2.05462 R6 2.67152 0.00916 -0.00052 0.06737 0.06692 2.73844 R7 2.79865 0.02175 -0.00002 0.06675 0.06674 2.86539 R8 2.64622 -0.00774 0.00000 -0.01225 -0.01226 2.63396 R9 2.83592 -0.02612 -0.00010 -0.03433 -0.03443 2.80148 R10 2.64032 0.00039 0.00003 -0.00265 -0.00270 2.63763 R11 2.05589 -0.00030 0.00002 -0.00149 -0.00148 2.05441 R12 2.05731 0.00015 0.00000 0.00047 0.00047 2.05778 R13 2.06631 0.00259 0.00003 0.01063 0.01065 2.07696 R14 2.11044 -0.00007 -0.00014 0.01175 0.01161 2.12205 R15 2.08983 -0.00073 0.00005 -0.00413 -0.00409 2.08575 R16 3.44219 -0.01834 0.00071 -0.08205 -0.08134 3.36085 R17 2.07440 0.00186 0.00011 0.00214 0.00225 2.07665 R18 2.69467 0.02096 0.00207 -0.01212 -0.01006 2.68462 R19 2.70177 0.00922 0.00021 0.00532 0.00554 2.70730 A1 2.10878 0.00203 -0.00003 0.00459 0.00455 2.11333 A2 2.08886 -0.00088 0.00001 -0.00126 -0.00125 2.08761 A3 2.08550 -0.00116 0.00002 -0.00330 -0.00328 2.08222 A4 2.06987 0.00243 -0.00007 0.02207 0.02213 2.09201 A5 2.10886 -0.00104 0.00003 -0.00988 -0.00996 2.09891 A6 2.10444 -0.00139 0.00005 -0.01224 -0.01230 2.09214 A7 2.10606 -0.00906 0.00010 -0.03691 -0.03657 2.06949 A8 2.23514 -0.00868 0.00018 -0.07797 -0.07792 2.15722 A9 1.93910 0.01772 -0.00029 0.11495 0.11456 2.05366 A10 2.10096 0.00845 0.00011 0.00599 0.00575 2.10671 A11 1.97397 -0.02235 -0.00036 0.01376 0.01285 1.98682 A12 2.20745 0.01379 0.00025 -0.02183 -0.02204 2.18540 A13 2.07273 -0.00324 -0.00008 0.00643 0.00631 2.07904 A14 2.10466 0.00144 0.00005 -0.00496 -0.00492 2.09974 A15 2.10575 0.00180 0.00003 -0.00157 -0.00155 2.10421 A16 2.10739 -0.00063 -0.00003 -0.00260 -0.00272 2.10467 A17 2.08553 0.00025 0.00002 0.00043 0.00050 2.08603 A18 2.09012 0.00038 0.00001 0.00206 0.00210 2.09222 A19 2.02272 -0.00585 -0.00015 -0.05158 -0.05383 1.96890 A20 1.94261 -0.00578 0.00010 -0.06100 -0.06327 1.87933 A21 1.82046 0.00168 0.00004 -0.02665 -0.03147 1.78899 A22 1.94316 0.02033 0.00010 0.07541 0.07759 2.02074 A23 1.80881 -0.05295 -0.00039 -0.11765 -0.11887 1.68994 A24 2.00524 0.00655 -0.00004 -0.03523 -0.03720 1.96805 A25 1.95208 0.02004 -0.00012 0.06390 0.06527 2.01735 A26 1.85293 -0.00772 0.00009 -0.00234 -0.00284 1.85009 A27 1.90371 0.01527 0.00034 0.01885 0.01410 1.91781 A28 1.77290 0.02577 -0.00065 0.13575 0.13494 1.90784 A29 2.08895 -0.01576 0.00161 -0.08717 -0.08572 2.00323 A30 2.02076 0.00174 -0.00039 0.05883 0.05821 2.07898 D1 -0.02342 -0.00043 -0.00003 -0.00491 -0.00506 -0.02848 D2 3.12205 0.00019 -0.00023 0.00899 0.00861 3.13067 D3 3.12919 -0.00042 0.00009 -0.00791 -0.00791 3.12128 D4 -0.00853 0.00020 -0.00011 0.00598 0.00577 -0.00276 D5 -0.00516 -0.00025 0.00011 -0.00657 -0.00652 -0.01167 D6 -3.12851 0.00011 0.00007 0.00022 0.00024 -3.12827 D7 3.12545 -0.00025 -0.00001 -0.00356 -0.00367 3.12178 D8 0.00210 0.00011 -0.00005 0.00323 0.00309 0.00519 D9 0.03475 0.00049 -0.00020 0.01549 0.01505 0.04980 D10 3.08718 0.00100 -0.00049 0.02229 0.02171 3.10889 D11 -3.11071 -0.00013 0.00000 0.00164 0.00143 -3.10928 D12 -0.05828 0.00038 -0.00029 0.00844 0.00810 -0.05018 D13 -0.01787 -0.00026 0.00035 -0.01613 -0.01550 -0.03337 D14 3.08345 -0.00280 0.00038 -0.06903 -0.06914 3.01431 D15 -3.08425 0.00034 0.00058 -0.01392 -0.01314 -3.09738 D16 0.01707 -0.00220 0.00060 -0.06682 -0.06678 -0.04970 D17 -0.31713 -0.00189 0.00048 -0.09151 -0.09297 -0.41011 D18 1.75898 -0.00831 0.00050 -0.21056 -0.20795 1.55104 D19 2.74227 -0.00243 0.00022 -0.09070 -0.09259 2.64968 D20 -1.46480 -0.00885 0.00025 -0.20975 -0.20756 -1.67236 D21 -0.01092 -0.00021 -0.00027 0.00550 0.00531 -0.00561 D22 3.12124 -0.00066 -0.00012 -0.00615 -0.00615 3.11509 D23 -3.10644 0.00360 -0.00028 0.06502 0.06441 -3.04202 D24 0.02572 0.00315 -0.00013 0.05337 0.05296 0.07868 D25 -2.60210 0.00694 0.00059 0.07091 0.07187 -2.53022 D26 -0.50095 0.00963 0.00027 0.11534 0.11296 -0.38799 D27 1.57425 -0.00333 0.00042 0.04152 0.04383 1.61808 D28 0.49628 0.00399 0.00061 0.01499 0.01624 0.51252 D29 2.59743 0.00668 0.00029 0.05942 0.05732 2.65475 D30 -1.61055 -0.00628 0.00044 -0.01440 -0.01181 -1.62236 D31 0.02233 0.00045 0.00004 0.00587 0.00586 0.02819 D32 -3.13755 0.00009 0.00008 -0.00095 -0.00094 -3.13849 D33 -3.10982 0.00091 -0.00011 0.01755 0.01736 -3.09246 D34 0.01349 0.00055 -0.00008 0.01072 0.01056 0.02405 D35 2.71762 -0.01661 0.00029 -0.18706 -0.18587 2.53174 D36 -1.31596 -0.00251 0.00032 -0.04825 -0.04693 -1.36289 D37 -1.47049 -0.01404 0.00012 -0.13537 -0.13620 -1.60668 D38 0.77913 0.00006 0.00015 0.00344 0.00274 0.78187 D39 0.57380 -0.00206 0.00038 -0.08847 -0.08819 0.48561 D40 2.82342 0.01205 0.00041 0.05034 0.05075 2.87417 Item Value Threshold Converged? Maximum Force 0.052948 0.000450 NO RMS Force 0.010344 0.000300 NO Maximum Displacement 0.509825 0.001800 NO RMS Displacement 0.137397 0.001200 NO Predicted change in Energy=-2.258173D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698728 -1.073695 0.037097 2 6 0 1.437755 -1.332944 0.580935 3 6 0 0.469248 -0.329584 0.598099 4 6 0 0.782986 0.947053 -0.011581 5 6 0 2.039704 1.180698 -0.567307 6 6 0 3.000246 0.168929 -0.524160 7 1 0 -1.252834 -1.582263 1.112396 8 1 0 3.458278 -1.854411 0.043023 9 1 0 1.214228 -2.308645 1.005403 10 6 0 -0.936945 -0.529684 1.128895 11 6 0 -0.370964 1.874661 -0.087040 12 1 0 2.260071 2.132129 -1.044913 13 1 0 3.987016 0.339213 -0.952007 14 1 0 -0.408314 2.522757 -0.979675 15 16 0 -1.644088 0.637231 0.017493 16 8 0 -2.746742 1.158037 0.746281 17 8 0 -1.888150 -0.077426 -1.199950 18 1 0 -0.432394 2.548167 0.779116 19 1 0 -0.923052 -0.297251 2.227431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397505 0.000000 3 C 2.416403 1.394643 0.000000 4 C 2.784934 2.445032 1.449119 0.000000 5 C 2.425265 2.828285 2.470922 1.393830 0.000000 6 C 1.396437 2.432742 2.813171 2.405090 1.395773 7 H 4.126711 2.753884 2.190724 3.435888 4.614776 8 H 1.089251 2.154945 3.401103 3.874064 3.405399 9 H 2.160198 1.087259 2.153503 3.437993 3.915399 10 C 3.834852 2.566065 1.516299 2.537637 3.829223 11 C 4.258077 3.742510 2.456434 1.482481 2.554126 12 H 3.411814 3.914884 3.459274 2.157305 1.087148 13 H 2.152748 3.412441 3.901899 3.394066 2.155949 14 H 4.860247 4.550813 3.375698 2.199828 2.822049 15 S 4.667730 3.700921 2.395418 2.446942 3.769307 16 O 5.927622 4.872611 3.546487 3.616330 4.963475 17 O 4.854099 3.976118 2.975548 3.097861 4.172666 18 H 4.844833 4.312744 3.021123 2.160074 3.129552 19 H 4.303222 3.058925 2.143425 3.077667 4.332761 6 7 8 9 10 6 C 0.000000 7 H 4.881975 0.000000 8 H 2.150672 4.838615 0.000000 9 H 3.415816 2.573999 2.483599 0.000000 10 C 4.326908 1.099081 4.717203 2.794190 0.000000 11 C 3.803374 3.763863 5.346586 4.605032 2.753127 12 H 2.161759 5.548981 4.302535 5.001806 4.693784 13 H 1.088928 5.950618 2.466097 4.304761 5.415767 14 H 4.167288 4.684139 5.929253 5.469518 3.747388 15 S 4.699206 2.505603 5.678298 4.221863 1.759817 16 O 5.968269 3.142459 6.933375 5.270134 2.504029 17 O 4.941032 2.831096 5.769484 4.412105 2.555944 18 H 4.375195 4.224293 5.921305 5.133342 3.138485 19 H 4.814650 1.733008 5.137358 3.179156 1.122943 11 12 13 14 15 11 C 0.000000 12 H 2.811789 0.000000 13 H 4.700825 2.491088 0.000000 14 H 1.103730 2.697615 4.907908 0.000000 15 S 1.778484 4.313455 5.721721 2.465094 0.000000 16 O 2.617689 5.406053 6.992721 3.210861 1.420639 17 O 2.711285 4.702543 5.895137 2.999898 1.432644 18 H 1.098913 3.278650 5.235213 1.759139 2.387457 19 H 3.221611 5.171306 5.884105 4.301503 2.505389 16 17 18 19 16 O 0.000000 17 O 2.459952 0.000000 18 H 2.699953 3.595784 0.000000 19 H 2.763605 3.567447 3.230289 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 2.933778 0.753378 0.152722 2 6 0 1.726245 1.419718 -0.072833 3 6 0 0.565942 0.688142 -0.324874 4 6 0 0.636094 -0.758682 -0.283375 5 6 0 1.845716 -1.405814 -0.036807 6 6 0 2.996285 -0.641613 0.164122 7 1 0 -0.876118 2.320443 -0.089652 8 1 0 3.841208 1.329144 0.330300 9 1 0 1.691070 2.506400 -0.068750 10 6 0 -0.795012 1.321146 -0.539994 11 6 0 -0.682917 -1.425937 -0.396202 12 1 0 1.886343 -2.490852 0.017337 13 1 0 3.948368 -1.134503 0.354810 14 1 0 -0.802451 -2.354897 0.187722 15 16 0 -1.664989 -0.046000 0.146307 16 8 0 -2.897095 -0.039358 -0.560861 17 8 0 -1.673382 0.164733 1.563342 18 1 0 -0.941475 -1.684171 -1.432577 19 1 0 -0.900094 1.539410 -1.636497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4283524 0.7485433 0.6587917 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 344.9407155084 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 -0.019280 -0.010576 -0.010908 Ang= -2.81 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) = -0.782171452698E-01 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005859535 0.001621973 -0.002475924 2 6 -0.005844815 0.004415887 0.005613903 3 6 0.017758029 -0.000257140 -0.002760561 4 6 0.008513902 -0.016341926 0.005924805 5 6 -0.008782212 0.001768389 0.003404967 6 6 0.004113231 -0.006389170 0.000296914 7 1 -0.006080309 0.002156819 -0.004948001 8 1 0.000163809 -0.000967831 0.000038552 9 1 -0.000014913 -0.001393525 0.000088407 10 6 0.051366202 0.006690009 0.002555117 11 6 -0.004625915 -0.011469173 -0.002367268 12 1 0.000257306 0.001048614 0.000340258 13 1 0.000681034 0.000603386 -0.000105753 14 1 0.001597145 -0.001111902 0.000634020 15 16 -0.035082740 -0.015895238 0.012516668 16 8 -0.024317180 0.022984549 0.007307457 17 8 0.001266910 0.003831696 -0.019889061 18 1 0.001788041 0.006859079 0.002120302 19 1 -0.008617058 0.001845505 -0.008294804 ------------------------------------------------------------------- Cartesian Forces: Max 0.051366202 RMS 0.011336543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.129288278 RMS 0.021454119 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 DE= 3.73D-03 DEPred=-2.26D-02 R=-1.65D-01 Trust test=-1.65D-01 RLast= 5.60D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53916. Iteration 1 RMS(Cart)= 0.07278552 RMS(Int)= 0.00302435 Iteration 2 RMS(Cart)= 0.00426745 RMS(Int)= 0.00028055 Iteration 3 RMS(Cart)= 0.00001684 RMS(Int)= 0.00028027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64090 -0.00027 -0.00140 0.00000 -0.00140 2.63950 R2 2.63888 -0.00643 0.01039 0.00000 0.01040 2.64929 R3 2.05839 0.00081 0.00017 0.00000 0.00017 2.05856 R4 2.63549 -0.00294 0.00605 0.00000 0.00603 2.64152 R5 2.05462 0.00129 0.00093 0.00000 0.00093 2.05555 R6 2.73844 -0.02211 -0.03608 0.00000 -0.03610 2.70234 R7 2.86539 -0.03916 -0.03598 0.00000 -0.03598 2.82941 R8 2.63396 0.00127 0.00661 0.00000 0.00661 2.64057 R9 2.80148 0.04945 0.01857 0.00000 0.01857 2.82005 R10 2.63763 0.00772 0.00145 0.00000 0.00147 2.63910 R11 2.05441 0.00082 0.00080 0.00000 0.00080 2.05521 R12 2.05778 0.00075 -0.00025 0.00000 -0.00025 2.05752 R13 2.07696 -0.00024 -0.00574 0.00000 -0.00574 2.07122 R14 2.12205 -0.00784 -0.00626 0.00000 -0.00626 2.11579 R15 2.08575 -0.00122 0.00220 0.00000 0.00220 2.08795 R16 3.36085 0.03401 0.04386 0.00000 0.04386 3.40471 R17 2.07665 0.00578 -0.00121 0.00000 -0.00121 2.07543 R18 2.68462 0.03105 0.00542 0.00000 0.00542 2.69004 R19 2.70730 0.01477 -0.00298 0.00000 -0.00298 2.70432 A1 2.11333 -0.00833 -0.00245 0.00000 -0.00245 2.11088 A2 2.08761 0.00364 0.00068 0.00000 0.00068 2.08828 A3 2.08222 0.00469 0.00177 0.00000 0.00177 2.08399 A4 2.09201 -0.00114 -0.01193 0.00000 -0.01197 2.08004 A5 2.09891 0.00017 0.00537 0.00000 0.00539 2.10430 A6 2.09214 0.00099 0.00663 0.00000 0.00666 2.09880 A7 2.06949 0.01920 0.01971 0.00000 0.01965 2.08914 A8 2.15722 0.00381 0.04201 0.00000 0.04204 2.19926 A9 2.05366 -0.02304 -0.06177 0.00000 -0.06174 1.99192 A10 2.10671 -0.02005 -0.00310 0.00000 -0.00301 2.10370 A11 1.98682 0.05967 -0.00693 0.00000 -0.00679 1.98003 A12 2.18540 -0.03920 0.01189 0.00000 0.01200 2.19741 A13 2.07904 0.01161 -0.00340 0.00000 -0.00339 2.07565 A14 2.09974 -0.00601 0.00265 0.00000 0.00265 2.10240 A15 2.10421 -0.00557 0.00083 0.00000 0.00084 2.10504 A16 2.10467 -0.00124 0.00147 0.00000 0.00149 2.10616 A17 2.08603 0.00108 -0.00027 0.00000 -0.00028 2.08575 A18 2.09222 0.00020 -0.00113 0.00000 -0.00114 2.09108 A19 1.96890 0.00809 0.02902 0.00000 0.02960 1.99850 A20 1.87933 0.01576 0.03412 0.00000 0.03476 1.91409 A21 1.78899 -0.00067 0.01697 0.00000 0.01815 1.80715 A22 2.02074 -0.04385 -0.04183 0.00000 -0.04236 1.97838 A23 1.68994 0.12929 0.06409 0.00000 0.06434 1.75428 A24 1.96805 -0.02818 0.02006 0.00000 0.02057 1.98861 A25 2.01735 -0.04446 -0.03519 0.00000 -0.03559 1.98177 A26 1.85009 0.01593 0.00153 0.00000 0.00166 1.85175 A27 1.91781 -0.02814 -0.00760 0.00000 -0.00635 1.91145 A28 1.90784 -0.01503 -0.07275 0.00000 -0.07266 1.83518 A29 2.00323 -0.02404 0.04622 0.00000 0.04630 2.04953 A30 2.07898 0.01270 -0.03139 0.00000 -0.03124 2.04774 D1 -0.02848 0.00120 0.00273 0.00000 0.00276 -0.02572 D2 3.13067 0.00007 -0.00464 0.00000 -0.00461 3.12606 D3 3.12128 0.00078 0.00426 0.00000 0.00428 3.12556 D4 -0.00276 -0.00034 -0.00311 0.00000 -0.00308 -0.00585 D5 -0.01167 0.00034 0.00351 0.00000 0.00353 -0.00814 D6 -3.12827 -0.00115 -0.00013 0.00000 -0.00012 -3.12839 D7 3.12178 0.00075 0.00198 0.00000 0.00200 3.12378 D8 0.00519 -0.00074 -0.00167 0.00000 -0.00164 0.00354 D9 0.04980 -0.00022 -0.00811 0.00000 -0.00805 0.04174 D10 3.10889 -0.00164 -0.01171 0.00000 -0.01168 3.09721 D11 -3.10928 0.00089 -0.00077 0.00000 -0.00072 -3.11000 D12 -0.05018 -0.00053 -0.00437 0.00000 -0.00435 -0.05453 D13 -0.03337 -0.00086 0.00836 0.00000 0.00829 -0.02508 D14 3.01431 0.00185 0.03728 0.00000 0.03740 3.05171 D15 -3.09738 -0.00067 0.00708 0.00000 0.00703 -3.09035 D16 -0.04970 0.00204 0.03600 0.00000 0.03614 -0.01356 D17 -0.41011 -0.00726 0.05013 0.00000 0.05058 -0.35953 D18 1.55104 0.00536 0.11212 0.00000 0.11163 1.66266 D19 2.64968 -0.00681 0.04992 0.00000 0.05041 2.70010 D20 -1.67236 0.00580 0.11191 0.00000 0.11146 -1.56090 D21 -0.00561 0.00172 -0.00286 0.00000 -0.00288 -0.00849 D22 3.11509 0.00302 0.00332 0.00000 0.00329 3.11837 D23 -3.04202 -0.00702 -0.03473 0.00000 -0.03465 -3.07668 D24 0.07868 -0.00572 -0.02855 0.00000 -0.02848 0.05019 D25 -2.53022 -0.02084 -0.03875 0.00000 -0.03884 -2.56906 D26 -0.38799 -0.00983 -0.06090 0.00000 -0.06026 -0.44825 D27 1.61808 0.01610 -0.02363 0.00000 -0.02409 1.59399 D28 0.51252 -0.01642 -0.00875 0.00000 -0.00891 0.50361 D29 2.65475 -0.00541 -0.03091 0.00000 -0.03033 2.62442 D30 -1.62236 0.02051 0.00637 0.00000 0.00585 -1.61651 D31 0.02819 -0.00153 -0.00316 0.00000 -0.00314 0.02504 D32 -3.13849 -0.00001 0.00051 0.00000 0.00052 -3.13797 D33 -3.09246 -0.00283 -0.00936 0.00000 -0.00934 -3.10180 D34 0.02405 -0.00131 -0.00570 0.00000 -0.00567 0.01837 D35 2.53174 0.01548 0.10022 0.00000 0.10004 2.63178 D36 -1.36289 -0.00551 0.02531 0.00000 0.02506 -1.33783 D37 -1.60668 0.02659 0.07343 0.00000 0.07369 -1.53299 D38 0.78187 0.00560 -0.00148 0.00000 -0.00129 0.78058 D39 0.48561 -0.00475 0.04755 0.00000 0.04757 0.53319 D40 2.87417 -0.02574 -0.02736 0.00000 -0.02741 2.84676 Item Value Threshold Converged? Maximum Force 0.129288 0.000450 NO RMS Force 0.021454 0.000300 NO Maximum Displacement 0.271012 0.001800 NO RMS Displacement 0.074229 0.001200 NO Predicted change in Energy=-8.807631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745858 -1.084006 0.036378 2 6 0 1.492693 -1.363223 0.586433 3 6 0 0.514179 -0.365031 0.594290 4 6 0 0.791665 0.903846 -0.003955 5 6 0 2.042766 1.163686 -0.569424 6 6 0 3.021081 0.167776 -0.531724 7 1 0 -1.247883 -1.547248 1.143795 8 1 0 3.518983 -1.851427 0.039775 9 1 0 1.281172 -2.341356 1.012709 10 6 0 -0.889799 -0.512590 1.093143 11 6 0 -0.385863 1.820325 -0.025664 12 1 0 2.245461 2.121427 -1.043192 13 1 0 4.002059 0.356008 -0.964996 14 1 0 -0.405488 2.487406 -0.906239 15 16 0 -1.733469 0.624792 0.001825 16 8 0 -2.807927 1.290387 0.656728 17 8 0 -2.031563 -0.060731 -1.218479 18 1 0 -0.457694 2.474499 0.853596 19 1 0 -0.951455 -0.161568 2.154536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.410100 1.397833 0.000000 4 C 2.787841 2.445322 1.430016 0.000000 5 C 2.431759 2.832641 2.455155 1.397329 0.000000 6 C 1.401943 2.435201 2.799348 2.406375 1.396552 7 H 4.170244 2.802727 2.191907 3.388945 4.594851 8 H 1.089344 2.154769 3.397898 3.877075 3.411927 9 H 2.163205 1.087748 2.160836 3.435777 3.920266 10 C 3.829004 2.580039 1.497258 2.457079 3.764833 11 C 4.271612 3.746814 2.443399 1.492306 2.573925 12 H 3.419162 3.919837 3.444003 2.162415 1.087570 13 H 2.157413 3.414616 3.888004 3.395638 2.155841 14 H 4.855357 4.545163 3.351682 2.180585 2.803503 15 S 4.794325 3.834330 2.526398 2.540512 3.857030 16 O 6.071829 5.053901 3.712236 3.680078 5.004870 17 O 5.044355 4.168282 3.139989 3.221194 4.303560 18 H 4.857319 4.313177 3.012425 2.182485 3.161570 19 H 4.359772 3.142735 2.150314 2.971979 4.259298 6 7 8 9 10 6 C 0.000000 7 H 4.896195 0.000000 8 H 2.156780 4.902489 0.000000 9 H 3.421739 2.654037 2.488861 0.000000 10 C 4.289298 1.096042 4.726461 2.839713 0.000000 11 C 3.820247 3.667597 5.360399 4.601827 2.635939 12 H 2.163317 5.517748 4.310249 5.007296 4.618638 13 H 1.088795 5.969194 2.472994 4.311649 5.377794 14 H 4.154795 4.603336 5.926373 5.462978 3.637590 15 S 4.806171 2.501529 5.807009 4.348331 1.787845 16 O 6.053925 3.274621 7.090939 5.480603 2.668408 17 O 5.104220 2.899004 5.966436 4.599311 2.617517 18 H 4.397950 4.108901 5.932108 5.122639 3.027671 19 H 4.806819 1.740568 5.226151 3.322629 1.119630 11 12 13 14 15 11 C 0.000000 12 H 2.837233 0.000000 13 H 4.720215 2.491678 0.000000 14 H 1.104896 2.679594 4.896201 0.000000 15 S 1.801692 4.377654 5.822651 2.461188 0.000000 16 O 2.571553 5.396024 7.062504 3.106032 1.423508 17 O 2.769388 4.804734 6.053307 3.038852 1.431064 18 H 1.098272 3.321071 5.261624 1.760657 2.403025 19 H 3.000178 5.065353 5.876791 4.084542 2.421584 16 17 18 19 16 O 0.000000 17 O 2.438168 0.000000 18 H 2.639028 3.632898 0.000000 19 H 2.792506 3.543166 2.980787 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 3.010754 0.707131 0.160313 2 6 0 1.829151 1.407901 -0.092042 3 6 0 0.651564 0.694095 -0.332271 4 6 0 0.662797 -0.734320 -0.265568 5 6 0 1.847455 -1.422906 0.008225 6 6 0 3.022272 -0.694036 0.205486 7 1 0 -0.821831 2.311383 -0.198314 8 1 0 3.935943 1.255445 0.333649 9 1 0 1.824390 2.495465 -0.111459 10 6 0 -0.704163 1.285300 -0.565216 11 6 0 -0.688728 -1.346824 -0.424304 12 1 0 1.850370 -2.508102 0.079987 13 1 0 3.954189 -1.216098 0.416335 14 1 0 -0.818283 -2.278325 0.155623 15 16 0 -1.732136 0.006892 0.145651 16 8 0 -2.957440 -0.144082 -0.563019 17 8 0 -1.812573 0.227958 1.557247 18 1 0 -0.945819 -1.596233 -1.462523 19 1 0 -0.891289 1.377151 -1.665270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4711560 0.7121859 0.6345269 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0407067151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.008835 -0.004949 -0.004653 Ang= -1.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.010418 0.005618 0.006225 Ang= 1.53 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) = -0.900294872882E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9974 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 0.004359452 0.003574226 -0.002708628 2 6 -0.006224513 0.004495064 0.004302273 3 6 0.005728578 0.000154625 -0.004341885 4 6 0.003057445 -0.002893564 0.003743518 5 6 -0.007257425 0.000687612 0.003258523 6 6 0.001581182 -0.006248048 0.000979229 7 1 -0.002119125 -0.000909713 -0.004432367 8 1 0.000089604 -0.000353845 0.000001057 9 1 -0.000025058 -0.000327677 -0.000021270 10 6 0.009770832 0.008341505 0.005541479 11 6 -0.001368947 -0.013415889 -0.016013441 12 1 0.000092138 0.000488393 0.000540916 13 1 0.000429579 0.000311448 0.000036295 14 1 0.000988527 0.000608799 0.001671001 15 16 0.004303324 -0.003685733 0.008720409 16 8 -0.018438842 0.008792074 0.013962629 17 8 0.003672072 -0.000408533 -0.014157709 18 1 0.002540577 0.003922921 0.001763247 19 1 -0.001179400 -0.003133665 -0.002845274 ------------------------------------------------------------------- Cartesian Forces: Max 0.018438842 RMS 0.005847813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.024452192 RMS 0.005127560 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 7 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00881 0.01153 0.01598 0.01890 Eigenvalues --- 0.02078 0.02084 0.02096 0.02118 0.02120 Eigenvalues --- 0.02134 0.02325 0.04749 0.05921 0.06689 Eigenvalues --- 0.07214 0.08101 0.13221 0.15991 0.15997 Eigenvalues --- 0.15999 0.16000 0.16007 0.16172 0.17648 Eigenvalues --- 0.21420 0.21997 0.22612 0.24026 0.24620 Eigenvalues --- 0.24990 0.30925 0.32426 0.32526 0.33004 Eigenvalues --- 0.33228 0.34747 0.34864 0.34917 0.34995 Eigenvalues --- 0.35000 0.37900 0.40167 0.41590 0.44294 Eigenvalues --- 0.45002 0.45793 0.46188 0.76588 0.92083 Eigenvalues --- 3.49672 RFO step: Lambda=-1.09356495D-02 EMin= 2.48335867D-03 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.10072018 RMS(Int)= 0.00645987 Iteration 2 RMS(Cart)= 0.00769754 RMS(Int)= 0.00037862 Iteration 3 RMS(Cart)= 0.00006204 RMS(Int)= 0.00037577 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63950 0.00284 0.00000 0.00678 0.00678 2.64628 R2 2.64929 -0.00423 0.00000 -0.01034 -0.01034 2.63895 R3 2.05856 0.00031 0.00000 0.00078 0.00078 2.05934 R4 2.64152 -0.00512 0.00000 -0.01269 -0.01269 2.62884 R5 2.05555 0.00029 0.00000 0.00047 0.00047 2.05601 R6 2.70234 -0.01019 0.00001 -0.01165 -0.01164 2.69070 R7 2.82941 -0.00707 0.00001 -0.00940 -0.00939 2.82002 R8 2.64057 -0.00463 0.00000 -0.01227 -0.01228 2.62829 R9 2.82005 0.00404 -0.00001 -0.00123 -0.00124 2.81881 R10 2.63910 0.00420 0.00000 0.00811 0.00811 2.64721 R11 2.05521 0.00021 0.00000 0.00031 0.00031 2.05552 R12 2.05752 0.00043 0.00000 0.00122 0.00122 2.05874 R13 2.07122 0.00135 0.00000 0.00493 0.00493 2.07615 R14 2.11579 -0.00361 0.00000 -0.00888 -0.00888 2.10692 R15 2.08795 -0.00098 0.00000 -0.00356 -0.00356 2.08439 R16 3.40471 0.00484 -0.00001 -0.00221 -0.00222 3.40248 R17 2.07543 0.00358 0.00000 0.00979 0.00979 2.08523 R18 2.69004 0.02445 0.00000 0.04476 0.04476 2.73480 R19 2.70432 0.01150 0.00000 0.01153 0.01153 2.71585 A1 2.11088 -0.00246 0.00000 -0.00559 -0.00559 2.10529 A2 2.08828 0.00106 0.00000 0.00203 0.00202 2.09031 A3 2.08399 0.00140 0.00000 0.00357 0.00357 2.08756 A4 2.08004 -0.00064 0.00000 0.00114 0.00115 2.08119 A5 2.10430 0.00024 0.00000 -0.00077 -0.00077 2.10352 A6 2.09880 0.00040 0.00000 -0.00035 -0.00036 2.09844 A7 2.08914 0.00463 -0.00001 0.00655 0.00651 2.09566 A8 2.19926 0.00254 -0.00001 -0.00118 -0.00122 2.19805 A9 1.99192 -0.00722 0.00002 -0.00636 -0.00637 1.98555 A10 2.10370 -0.00180 0.00000 -0.00488 -0.00490 2.09880 A11 1.98003 0.00341 0.00000 0.00815 0.00814 1.98817 A12 2.19741 -0.00158 0.00000 -0.00266 -0.00268 2.19473 A13 2.07565 0.00133 0.00000 0.00470 0.00470 2.08035 A14 2.10240 -0.00085 0.00000 -0.00352 -0.00353 2.09887 A15 2.10504 -0.00047 0.00000 -0.00110 -0.00110 2.10394 A16 2.10616 -0.00105 0.00000 -0.00204 -0.00205 2.10411 A17 2.08575 0.00069 0.00000 0.00190 0.00189 2.08764 A18 2.09108 0.00036 0.00000 0.00029 0.00028 2.09136 A19 1.99850 0.00012 -0.00001 0.00316 0.00300 2.00150 A20 1.91409 0.00382 -0.00001 0.02187 0.02170 1.93579 A21 1.80715 0.00006 0.00000 0.01513 0.01484 1.82199 A22 1.97838 -0.00356 0.00001 0.01903 0.01722 1.99560 A23 1.75428 0.01844 -0.00002 0.05090 0.04999 1.80427 A24 1.98861 -0.00824 -0.00001 -0.05841 -0.05830 1.93031 A25 1.98177 -0.00390 0.00001 0.02196 0.02050 2.00226 A26 1.85175 0.00117 0.00000 -0.02305 -0.02317 1.82858 A27 1.91145 -0.00407 0.00000 -0.00870 -0.00778 1.90368 A28 1.83518 0.00898 0.00002 0.05977 0.06048 1.89566 A29 2.04953 -0.02079 -0.00001 -0.09241 -0.09175 1.95778 A30 2.04774 0.00594 0.00001 0.03480 0.03588 2.08362 D1 -0.02572 0.00004 0.00000 0.00009 0.00009 -0.02563 D2 3.12606 -0.00030 0.00000 -0.00171 -0.00170 3.12436 D3 3.12556 0.00013 0.00000 -0.00104 -0.00104 3.12452 D4 -0.00585 -0.00021 0.00000 -0.00283 -0.00283 -0.00868 D5 -0.00814 0.00014 0.00000 -0.00089 -0.00090 -0.00904 D6 -3.12839 -0.00022 0.00000 -0.00891 -0.00892 -3.13730 D7 3.12378 0.00005 0.00000 0.00022 0.00023 3.12401 D8 0.00354 -0.00030 0.00000 -0.00779 -0.00779 -0.00425 D9 0.04174 0.00006 0.00000 0.00656 0.00659 0.04833 D10 3.09721 -0.00102 0.00000 -0.00856 -0.00857 3.08864 D11 -3.11000 0.00040 0.00000 0.00835 0.00837 -3.10163 D12 -0.05453 -0.00068 0.00000 -0.00677 -0.00679 -0.06132 D13 -0.02508 -0.00008 0.00000 -0.01222 -0.01222 -0.03730 D14 3.05171 0.00037 -0.00001 -0.00263 -0.00264 3.04907 D15 -3.09035 0.00049 0.00000 0.00102 0.00103 -3.08933 D16 -0.01356 0.00094 -0.00001 0.01061 0.01062 -0.00295 D17 -0.35953 -0.00424 -0.00001 -0.16536 -0.16551 -0.52504 D18 1.66266 -0.00149 -0.00003 -0.12947 -0.12942 1.53324 D19 2.70010 -0.00478 -0.00001 -0.17921 -0.17930 2.52079 D20 -1.56090 -0.00204 -0.00003 -0.14332 -0.14321 -1.70411 D21 -0.00849 0.00009 0.00000 0.01111 0.01109 0.00260 D22 3.11837 0.00053 0.00000 0.01795 0.01792 3.13629 D23 -3.07668 -0.00061 0.00001 -0.00015 -0.00012 -3.07679 D24 0.05019 -0.00016 0.00001 0.00668 0.00671 0.05690 D25 -2.56906 -0.00350 0.00001 -0.00376 -0.00404 -2.57310 D26 -0.44825 0.00158 0.00002 0.06315 0.06391 -0.38435 D27 1.59399 0.00413 0.00001 0.05769 0.05721 1.65120 D28 0.50361 -0.00302 0.00000 0.00637 0.00610 0.50972 D29 2.62442 0.00205 0.00001 0.07328 0.07405 2.69847 D30 -1.61651 0.00461 0.00000 0.06782 0.06735 -1.54916 D31 0.02504 -0.00016 0.00000 -0.00468 -0.00469 0.02036 D32 -3.13797 0.00020 0.00000 0.00338 0.00337 -3.13460 D33 -3.10180 -0.00060 0.00000 -0.01151 -0.01151 -3.11331 D34 0.01837 -0.00024 0.00000 -0.00345 -0.00345 0.01492 D35 2.63178 -0.00376 -0.00003 -0.22718 -0.22740 2.40438 D36 -1.33783 -0.00439 -0.00001 -0.19921 -0.19993 -1.53776 D37 -1.53299 0.00160 -0.00002 -0.16213 -0.16135 -1.69434 D38 0.78058 0.00098 0.00000 -0.13416 -0.13387 0.64670 D39 0.53319 -0.00221 -0.00001 -0.18323 -0.18308 0.35011 D40 2.84676 -0.00283 0.00001 -0.15526 -0.15560 2.69115 Item Value Threshold Converged? Maximum Force 0.024452 0.000450 NO RMS Force 0.005128 0.000300 NO Maximum Displacement 0.514403 0.001800 NO RMS Displacement 0.103504 0.001200 NO Predicted change in Energy=-7.306816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.779193 -1.069348 0.086157 2 6 0 1.516199 -1.348504 0.622722 3 6 0 0.531024 -0.366953 0.588056 4 6 0 0.791811 0.883801 -0.040406 5 6 0 2.044960 1.147544 -0.583056 6 6 0 3.043014 0.167598 -0.505868 7 1 0 -1.280923 -1.540628 0.965317 8 1 0 3.562114 -1.826471 0.123166 9 1 0 1.307625 -2.318465 1.069273 10 6 0 -0.877441 -0.522772 1.055898 11 6 0 -0.394713 1.785196 -0.108747 12 1 0 2.242764 2.101123 -1.067535 13 1 0 4.030270 0.365759 -0.921719 14 1 0 -0.421957 2.434020 -1.000331 15 16 0 -1.786907 0.653371 0.041685 16 8 0 -2.767013 1.242045 0.928938 17 8 0 -2.208079 0.139239 -1.232570 18 1 0 -0.402566 2.482154 0.746705 19 1 0 -0.964599 -0.285737 2.141851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400352 0.000000 3 C 2.408221 1.391120 0.000000 4 C 2.789354 2.438783 1.423855 0.000000 5 C 2.429311 2.822011 2.440739 1.390831 0.000000 6 C 1.396471 2.429701 2.791507 2.407803 1.400844 7 H 4.180858 2.824566 2.191573 3.344483 4.548101 8 H 1.089756 2.159578 3.396148 3.879034 3.412516 9 H 2.166178 1.087996 2.154780 3.428113 3.909869 10 C 3.822318 2.568849 1.492289 2.442690 3.743868 11 C 4.273183 3.742554 2.444232 1.491652 2.565848 12 H 3.416233 3.909578 3.429642 2.154561 1.087732 13 H 2.154191 3.412411 3.880853 3.395983 2.160402 14 H 4.868409 4.549532 3.358064 2.190403 2.813328 15 S 4.880472 3.905844 2.590827 2.590294 3.913784 16 O 6.067390 5.015039 3.685393 3.705832 5.044813 17 O 5.298359 4.418793 3.327701 3.312849 4.418923 18 H 4.813843 4.286138 3.002361 2.144951 3.088662 19 H 4.342338 3.097028 2.158184 3.035628 4.305445 6 7 8 9 10 6 C 0.000000 7 H 4.876357 0.000000 8 H 2.154404 4.924016 0.000000 9 H 3.416600 2.704888 2.493972 0.000000 10 C 4.276177 1.098651 4.720091 2.828286 0.000000 11 C 3.819987 3.605564 5.362313 4.596273 2.629856 12 H 2.166654 5.459965 4.310968 4.997319 4.596681 13 H 1.089438 5.950126 2.473222 4.310674 5.365266 14 H 4.169795 4.516572 5.940273 5.464506 3.630174 15 S 4.885072 2.433670 5.896463 4.411789 1.799742 16 O 6.080256 3.154847 7.079753 5.412911 2.588664 17 O 5.301215 2.917582 6.244771 4.868159 2.728726 18 H 4.335682 4.123358 5.888271 5.106344 3.057890 19 H 4.824613 1.749013 5.190383 3.231936 1.114933 11 12 13 14 15 11 C 0.000000 12 H 2.824070 0.000000 13 H 4.717648 2.495582 0.000000 14 H 1.103012 2.686276 4.909808 0.000000 15 S 1.800517 4.423190 5.903424 2.473781 0.000000 16 O 2.645677 5.460933 7.099005 3.262234 1.447192 17 O 2.694522 4.866850 6.250195 2.917222 1.437165 18 H 1.103454 3.230236 5.187756 1.747807 2.399563 19 H 3.111065 5.126835 5.895645 4.191043 2.443115 16 17 18 19 16 O 0.000000 17 O 2.490122 0.000000 18 H 2.676133 3.559025 0.000000 19 H 2.655931 3.621266 3.150164 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 3.053836 0.705638 0.171961 2 6 0 1.860353 1.414924 -0.011061 3 6 0 0.683490 0.713862 -0.253386 4 6 0 0.688591 -0.709982 -0.254812 5 6 0 1.876241 -1.406645 -0.058441 6 6 0 3.063176 -0.690507 0.143290 7 1 0 -0.836307 2.237387 0.161443 8 1 0 3.983495 1.246814 0.346406 9 1 0 1.852253 2.502206 0.027506 10 6 0 -0.675787 1.310490 -0.406123 11 6 0 -0.664661 -1.319342 -0.404519 12 1 0 1.879401 -2.494365 -0.054603 13 1 0 4.000406 -1.225742 0.291606 14 1 0 -0.792222 -2.278819 0.124412 15 16 0 -1.774011 -0.008235 0.136039 16 8 0 -2.903666 0.042643 -0.767097 17 8 0 -2.005868 -0.044150 1.553923 18 1 0 -0.870590 -1.552230 -1.463277 19 1 0 -0.867413 1.597931 -1.466185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4845440 0.6912554 0.6193712 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 341.8239809749 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999069 -0.042382 0.008024 -0.000580 Ang= -4.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.949222973144E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9972 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 0.002743871 0.000718958 -0.001079950 2 6 -0.001718963 0.000315737 0.004159582 3 6 -0.003295394 -0.000264916 -0.004707989 4 6 -0.002135766 -0.001374832 -0.000372483 5 6 -0.001111766 0.002114318 0.000591422 6 6 0.001579818 -0.001942476 0.000313844 7 1 0.002078857 -0.003591673 0.000354194 8 1 -0.000356989 -0.000299117 0.000141862 9 1 0.000406825 -0.000386195 0.000152475 10 6 -0.001308394 -0.001461174 -0.007828332 11 6 -0.005031532 -0.004454907 -0.003958392 12 1 0.000598430 0.000258963 -0.000163581 13 1 -0.000107339 0.000514032 -0.000167716 14 1 0.000775835 -0.001793971 -0.000580795 15 16 0.008809831 0.007223915 0.019442543 16 8 -0.003363754 0.002569165 -0.003539154 17 8 0.001746121 -0.002499162 -0.001298321 18 1 0.000771777 0.004648536 0.001559429 19 1 -0.001081468 -0.000295202 -0.003018638 ------------------------------------------------------------------- Cartesian Forces: Max 0.019442543 RMS 0.003780633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015713706 RMS 0.004166099 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -4.89D-03 DEPred=-7.31D-03 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 3.5676D-01 1.7327D+00 Trust test= 6.70D-01 RLast= 5.78D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.00648 0.01478 0.01589 0.01845 Eigenvalues --- 0.02069 0.02081 0.02095 0.02118 0.02119 Eigenvalues --- 0.02134 0.02555 0.05169 0.05341 0.06237 Eigenvalues --- 0.07290 0.08672 0.13681 0.15956 0.15999 Eigenvalues --- 0.15999 0.16000 0.16014 0.16219 0.19048 Eigenvalues --- 0.21997 0.22263 0.22626 0.24124 0.24581 Eigenvalues --- 0.25058 0.31180 0.32039 0.32526 0.32920 Eigenvalues --- 0.33201 0.34861 0.34917 0.34992 0.34999 Eigenvalues --- 0.35257 0.38228 0.40649 0.41581 0.44409 Eigenvalues --- 0.45136 0.45791 0.46109 0.63023 0.90967 Eigenvalues --- 3.70049 RFO step: Lambda=-1.86400978D-02 EMin= 3.66939817D-03 Quartic linear search produced a step of -0.09411. Iteration 1 RMS(Cart)= 0.21495430 RMS(Int)= 0.01709283 Iteration 2 RMS(Cart)= 0.03589745 RMS(Int)= 0.00107212 Iteration 3 RMS(Cart)= 0.00078881 RMS(Int)= 0.00094891 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00094891 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64628 0.00192 -0.00064 0.01365 0.01306 2.65934 R2 2.63895 -0.00082 0.00097 -0.02754 -0.02647 2.61248 R3 2.05934 -0.00004 -0.00007 0.00152 0.00145 2.06079 R4 2.62884 0.00081 0.00119 -0.01937 -0.01825 2.61059 R5 2.05601 0.00033 -0.00004 0.00191 0.00187 2.05788 R6 2.69070 0.00062 0.00110 -0.01469 -0.01370 2.67700 R7 2.82002 -0.00244 0.00088 -0.04461 -0.04372 2.77629 R8 2.62829 0.00146 0.00116 -0.01854 -0.01742 2.61087 R9 2.81881 -0.00004 0.00012 -0.00815 -0.00803 2.81078 R10 2.64721 0.00193 -0.00076 0.01595 0.01525 2.66246 R11 2.05552 0.00041 -0.00003 0.00230 0.00227 2.05779 R12 2.05874 0.00006 -0.00011 0.00260 0.00249 2.06123 R13 2.07615 0.00253 -0.00046 0.01888 0.01841 2.09456 R14 2.10692 -0.00292 0.00084 -0.03108 -0.03025 2.07667 R15 2.08439 -0.00060 0.00033 -0.00691 -0.00657 2.07782 R16 3.40248 -0.00893 0.00021 -0.03231 -0.03210 3.37039 R17 2.08523 0.00414 -0.00092 0.03143 0.03051 2.11573 R18 2.73480 0.00115 -0.00421 0.15615 0.15194 2.88673 R19 2.71585 0.00153 -0.00108 0.03287 0.03179 2.74763 A1 2.10529 -0.00072 0.00053 -0.01772 -0.01719 2.08810 A2 2.09031 -0.00013 -0.00019 0.00474 0.00449 2.09480 A3 2.08756 0.00084 -0.00034 0.01286 0.01247 2.10003 A4 2.08119 0.00070 -0.00011 0.01893 0.01853 2.09972 A5 2.10352 -0.00080 0.00007 -0.01208 -0.01208 2.09144 A6 2.09844 0.00011 0.00003 -0.00661 -0.00666 2.09178 A7 2.09566 0.00060 -0.00061 0.00533 0.00424 2.09990 A8 2.19805 -0.00540 0.00011 -0.07012 -0.06987 2.12818 A9 1.98555 0.00450 0.00060 0.06178 0.06220 2.04775 A10 2.09880 -0.00164 0.00046 -0.02285 -0.02268 2.07612 A11 1.98817 0.00466 -0.00077 0.10368 0.10303 2.09120 A12 2.19473 -0.00308 0.00025 -0.07975 -0.07948 2.11525 A13 2.08035 0.00129 -0.00044 0.02789 0.02715 2.10750 A14 2.09887 -0.00012 0.00033 -0.01287 -0.01277 2.08610 A15 2.10394 -0.00115 0.00010 -0.01473 -0.01482 2.08912 A16 2.10411 -0.00011 0.00019 -0.00991 -0.00972 2.09438 A17 2.08764 0.00062 -0.00018 0.00972 0.00943 2.09707 A18 2.09136 -0.00050 -0.00003 0.00046 0.00033 2.09168 A19 2.00150 -0.00561 -0.00028 -0.02088 -0.02159 1.97991 A20 1.93579 0.00278 -0.00204 0.06008 0.05761 1.99340 A21 1.82199 0.00034 -0.00140 0.04434 0.04223 1.86422 A22 1.99560 -0.00536 -0.00162 0.00471 -0.00078 1.99482 A23 1.80427 0.00045 -0.00470 0.12213 0.11614 1.92041 A24 1.93031 0.00406 0.00549 -0.11436 -0.10914 1.82117 A25 2.00226 0.00926 -0.00193 0.00113 -0.00363 1.99863 A26 1.82858 -0.00015 0.00218 -0.02132 -0.02093 1.80765 A27 1.90368 -0.00852 0.00073 -0.00091 0.00347 1.90715 A28 1.89566 0.00052 -0.00569 0.10494 0.09983 1.99549 A29 1.95778 -0.00176 0.00863 -0.11080 -0.10154 1.85624 A30 2.08362 -0.00063 -0.00338 0.05854 0.05606 2.13967 D1 -0.02563 -0.00064 -0.00001 -0.00107 -0.00122 -0.02684 D2 3.12436 -0.00299 0.00016 -0.03337 -0.03302 3.09134 D3 3.12452 0.00100 0.00010 0.01469 0.01457 3.13909 D4 -0.00868 -0.00135 0.00027 -0.01762 -0.01723 -0.02591 D5 -0.00904 0.00176 0.00008 0.02218 0.02212 0.01308 D6 -3.13730 0.00103 0.00084 -0.00188 -0.00099 -3.13830 D7 3.12401 0.00011 -0.00002 0.00641 0.00625 3.13026 D8 -0.00425 -0.00062 0.00073 -0.01764 -0.01687 -0.02112 D9 0.04833 -0.00282 -0.00062 -0.03777 -0.03870 0.00963 D10 3.08864 -0.00644 0.00081 -0.07279 -0.07089 3.01774 D11 -3.10163 -0.00048 -0.00079 -0.00559 -0.00692 -3.10855 D12 -0.06132 -0.00410 0.00064 -0.04061 -0.03912 -0.10044 D13 -0.03730 0.00534 0.00115 0.05799 0.05857 0.02126 D14 3.04907 0.00430 0.00025 0.07561 0.07628 3.12535 D15 -3.08933 0.00907 -0.00010 0.09595 0.09647 -2.99285 D16 -0.00295 0.00802 -0.00100 0.11357 0.11419 0.11124 D17 -0.52504 0.00359 0.01558 -0.09605 -0.08084 -0.60588 D18 1.53324 0.00224 0.01218 -0.00948 0.00287 1.53611 D19 2.52079 0.00001 0.01687 -0.13147 -0.11477 2.40603 D20 -1.70411 -0.00134 0.01348 -0.04490 -0.03106 -1.73517 D21 0.00260 -0.00421 -0.00104 -0.03679 -0.03775 -0.03515 D22 3.13629 -0.00174 -0.00169 0.00498 0.00311 3.13940 D23 -3.07679 -0.00330 0.00001 -0.06308 -0.06192 -3.13871 D24 0.05690 -0.00083 -0.00063 -0.02131 -0.02106 0.03584 D25 -2.57310 0.00703 0.00038 0.13511 0.13573 -2.43737 D26 -0.38435 0.01571 -0.00601 0.22785 0.22418 -0.16017 D27 1.65120 0.00791 -0.00538 0.24073 0.23275 1.88395 D28 0.50972 0.00599 -0.00057 0.15646 0.15614 0.66586 D29 2.69847 0.01467 -0.00697 0.24920 0.24459 2.94306 D30 -1.54916 0.00686 -0.00634 0.26208 0.25316 -1.29600 D31 0.02036 0.00071 0.00044 -0.00276 -0.00213 0.01823 D32 -3.13460 0.00145 -0.00032 0.02142 0.02098 -3.11361 D33 -3.11331 -0.00177 0.00108 -0.04466 -0.04307 3.12681 D34 0.01492 -0.00103 0.00032 -0.02048 -0.01996 -0.00503 D35 2.40438 0.00510 0.02140 -0.08043 -0.05907 2.34531 D36 -1.53776 0.00318 0.01881 -0.00138 0.01698 -1.52077 D37 -1.69434 0.00436 0.01518 0.01544 0.03164 -1.66270 D38 0.64670 0.00244 0.01260 0.09449 0.10770 0.75441 D39 0.35011 0.00404 0.01723 -0.01147 0.00540 0.35550 D40 2.69115 0.00212 0.01464 0.06759 0.08146 2.77261 Item Value Threshold Converged? Maximum Force 0.015714 0.000450 NO RMS Force 0.004166 0.000300 NO Maximum Displacement 1.040482 0.001800 NO RMS Displacement 0.241840 0.001200 NO Predicted change in Energy=-1.411650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850579 -1.019241 0.179585 2 6 0 1.572910 -1.344868 0.671434 3 6 0 0.530240 -0.446500 0.552182 4 6 0 0.734243 0.806350 -0.076722 5 6 0 1.982758 1.102044 -0.589200 6 6 0 3.050885 0.193360 -0.453414 7 1 0 -1.102298 -1.860058 0.690635 8 1 0 3.670937 -1.730940 0.278259 9 1 0 1.400257 -2.318080 1.128531 10 6 0 -0.848595 -0.804021 0.911903 11 6 0 -0.401206 1.756754 -0.217613 12 1 0 2.149375 2.061565 -1.076374 13 1 0 4.037006 0.453024 -0.840565 14 1 0 -0.435133 2.281026 -1.183513 15 16 0 -1.927389 0.958086 0.244858 16 8 0 -2.822721 1.792645 1.158879 17 8 0 -2.425632 0.302121 -0.953280 18 1 0 -0.173563 2.571568 0.515707 19 1 0 -1.097876 -0.631865 1.968246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407262 0.000000 3 C 2.418849 1.381465 0.000000 4 C 2.806662 2.427105 1.416606 0.000000 5 C 2.417434 2.782903 2.410508 1.381614 0.000000 6 C 1.382465 2.411605 2.788242 2.425796 1.408914 7 H 4.073497 2.724431 2.163907 3.327379 4.464257 8 H 1.090522 2.169183 3.404232 3.897181 3.410018 9 H 2.165852 1.088984 2.142876 3.414421 3.871324 10 C 3.777101 2.492794 1.469151 2.464964 3.728666 11 C 4.293951 3.782538 2.512868 1.487401 2.500001 12 H 3.400071 3.871812 3.400615 2.139501 1.088936 13 H 2.148460 3.404457 3.878956 3.408305 2.168951 14 H 4.852391 4.540944 3.374016 2.183368 2.754887 15 S 5.171369 4.211610 2.847324 2.685278 4.000703 16 O 6.407187 5.422468 4.077279 3.892490 5.159975 17 O 5.555878 4.619589 3.400593 3.317742 4.495145 18 H 4.706625 4.291024 3.099259 2.071492 2.833733 19 H 4.351972 3.053390 2.165724 3.099519 4.363173 6 7 8 9 10 6 C 0.000000 7 H 4.772242 0.000000 8 H 2.150055 4.792754 0.000000 9 H 3.396240 2.581534 2.494730 0.000000 10 C 4.250270 1.108395 4.656914 2.719676 0.000000 11 C 3.796938 3.794440 5.384444 4.654207 2.834348 12 H 2.165869 5.392107 4.305028 4.960249 4.599201 13 H 1.090755 5.840151 2.481022 4.302185 5.340450 14 H 4.128404 4.594139 5.923888 5.464977 3.752230 15 S 5.084840 2.970089 6.210735 4.752617 2.171121 16 O 6.297337 4.064646 7.440345 5.893431 3.271215 17 O 5.500358 3.021372 6.543559 5.082993 2.681325 18 H 4.122152 4.531275 5.774784 5.173115 3.465146 19 H 4.874182 1.772221 5.177412 3.128756 1.098927 11 12 13 14 15 11 C 0.000000 12 H 2.708476 0.000000 13 H 4.667495 2.491217 0.000000 14 H 1.099534 2.596021 4.843473 0.000000 15 S 1.783532 4.425305 6.083358 2.453006 0.000000 16 O 2.785634 5.458060 7.269678 3.380221 1.527594 17 O 2.599128 4.903212 6.465382 2.816231 1.453985 18 H 1.119598 2.861969 4.904752 1.743612 2.398455 19 H 3.311922 5.202779 5.952598 4.342551 2.487188 16 17 18 19 16 O 0.000000 17 O 2.615446 0.000000 18 H 2.835213 3.518541 0.000000 19 H 3.083572 3.342242 3.636785 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 3.210371 0.551396 -0.018351 2 6 0 2.052970 1.344466 -0.127215 3 6 0 0.804723 0.754044 -0.168765 4 6 0 0.677058 -0.654622 -0.090450 5 6 0 1.816600 -1.422498 0.053313 6 6 0 3.091090 -0.822457 0.079155 7 1 0 -0.354031 2.452061 0.506897 8 1 0 4.193576 1.022187 0.011704 9 1 0 2.140605 2.429513 -0.156880 10 6 0 -0.431613 1.546630 -0.127700 11 6 0 -0.673478 -1.277353 -0.115353 12 1 0 1.729089 -2.506068 0.116538 13 1 0 3.982453 -1.444954 0.166993 14 1 0 -0.795900 -2.120193 0.580066 15 16 0 -1.929392 -0.018208 0.019625 16 8 0 -3.084522 -0.172941 -0.967935 17 8 0 -2.138717 0.200476 1.441748 18 1 0 -0.738853 -1.757792 -1.124514 19 1 0 -0.787070 1.878656 -1.113119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4731830 0.6404368 0.5688476 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 336.8261337482 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999367 0.031251 0.002809 0.016777 Ang= 4.08 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) = -0.288870805204E-01 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002363376 -0.007754044 0.003668083 2 6 0.012273691 -0.008913158 0.001331255 3 6 -0.022041873 0.001749131 -0.007940565 4 6 -0.005332298 -0.006530986 -0.006413109 5 6 0.014319049 0.006479203 -0.002291132 6 6 0.000874026 0.009796659 -0.003083128 7 1 -0.009638132 0.018702966 -0.010153698 8 1 -0.001013115 0.000004242 0.000714829 9 1 0.000987996 -0.000393012 0.000757791 10 6 -0.027129970 0.055838962 0.024072080 11 6 -0.007132361 0.014144632 0.030374468 12 1 0.001680982 -0.000377564 -0.001842046 13 1 -0.001434944 0.000506897 -0.000728847 14 1 -0.001593610 -0.003849423 -0.005169355 15 16 0.006590639 -0.054017199 0.000889453 16 8 0.050575976 -0.043761057 -0.039125825 17 8 -0.011205051 0.020714305 0.015390171 18 1 -0.002900960 0.005564931 -0.001575039 19 1 0.004483332 -0.007905484 0.001124616 ------------------------------------------------------------------- Cartesian Forces: Max 0.055838962 RMS 0.017484912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.188015785 RMS 0.041514813 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 9 8 DE= 6.60D-02 DEPred=-1.41D-02 R=-4.68D+00 Trust test=-4.68D+00 RLast= 6.93D-01 DXMaxT set to 1.78D-01 ITU= -1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91360. Iteration 1 RMS(Cart)= 0.21166298 RMS(Int)= 0.01454949 Iteration 2 RMS(Cart)= 0.02580465 RMS(Int)= 0.00021855 Iteration 3 RMS(Cart)= 0.00041095 RMS(Int)= 0.00007681 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65934 0.01309 -0.01193 0.00000 -0.01193 2.64741 R2 2.61248 0.03038 0.02418 0.00000 0.02417 2.63665 R3 2.06079 -0.00070 -0.00132 0.00000 -0.00132 2.05947 R4 2.61059 0.00815 0.01667 0.00000 0.01667 2.62727 R5 2.05788 0.00051 -0.00171 0.00000 -0.00171 2.05618 R6 2.67700 -0.06345 0.01251 0.00000 0.01252 2.68952 R7 2.77629 0.01777 0.03995 0.00000 0.03995 2.81624 R8 2.61087 0.00131 0.01591 0.00000 0.01592 2.62679 R9 2.81078 -0.06539 0.00734 0.00000 0.00734 2.81812 R10 2.66246 0.00341 -0.01393 0.00000 -0.01394 2.64852 R11 2.05779 0.00075 -0.00208 0.00000 -0.00208 2.05571 R12 2.06123 -0.00092 -0.00227 0.00000 -0.00227 2.05895 R13 2.09456 -0.01359 -0.01682 0.00000 -0.01682 2.07774 R14 2.07667 -0.00117 0.02763 0.00000 0.02763 2.10430 R15 2.07782 0.00275 0.00600 0.00000 0.00600 2.08382 R16 3.37039 -0.01074 0.02932 0.00000 0.02932 3.39971 R17 2.11573 0.00243 -0.02787 0.00000 -0.02787 2.08786 R18 2.88673 -0.07696 -0.13881 0.00000 -0.13881 2.74792 R19 2.74763 -0.01819 -0.02904 0.00000 -0.02904 2.71859 A1 2.08810 0.00843 0.01570 0.00000 0.01570 2.10380 A2 2.09480 -0.00517 -0.00411 0.00000 -0.00410 2.09070 A3 2.10003 -0.00320 -0.01139 0.00000 -0.01138 2.08864 A4 2.09972 -0.02188 -0.01693 0.00000 -0.01691 2.08281 A5 2.09144 0.01015 0.01104 0.00000 0.01104 2.10249 A6 2.09178 0.01184 0.00608 0.00000 0.00609 2.09787 A7 2.09990 0.00120 -0.00388 0.00000 -0.00384 2.09606 A8 2.12818 0.09728 0.06383 0.00000 0.06382 2.19200 A9 2.04775 -0.09727 -0.05683 0.00000 -0.05682 1.99094 A10 2.07612 0.04992 0.02072 0.00000 0.02075 2.09686 A11 2.09120 -0.18802 -0.09412 0.00000 -0.09413 1.99706 A12 2.11525 0.13799 0.07261 0.00000 0.07262 2.18786 A13 2.10750 -0.03725 -0.02481 0.00000 -0.02478 2.08272 A14 2.08610 0.02059 0.01166 0.00000 0.01168 2.09778 A15 2.08912 0.01682 0.01354 0.00000 0.01356 2.10268 A16 2.09438 -0.00025 0.00888 0.00000 0.00888 2.10327 A17 2.09707 0.00137 -0.00862 0.00000 -0.00861 2.08846 A18 2.09168 -0.00109 -0.00030 0.00000 -0.00029 2.09140 A19 1.97991 0.01636 0.01973 0.00000 0.01976 1.99967 A20 1.99340 -0.00404 -0.05263 0.00000 -0.05260 1.94080 A21 1.86422 -0.00095 -0.03858 0.00000 -0.03852 1.82570 A22 1.99482 0.07523 0.00071 0.00000 0.00104 1.99586 A23 1.92041 -0.18611 -0.10611 0.00000 -0.10603 1.81438 A24 1.82117 0.04295 0.09971 0.00000 0.09975 1.92093 A25 1.99863 0.04612 0.00332 0.00000 0.00355 2.00218 A26 1.80765 -0.02011 0.01912 0.00000 0.01927 1.82692 A27 1.90715 0.05795 -0.00317 0.00000 -0.00347 1.90368 A28 1.99549 -0.01279 -0.09120 0.00000 -0.09125 1.90424 A29 1.85624 0.02051 0.09277 0.00000 0.09272 1.94896 A30 2.13967 -0.00928 -0.05121 0.00000 -0.05129 2.08838 D1 -0.02684 -0.00014 0.00111 0.00000 0.00112 -0.02572 D2 3.09134 0.00569 0.03016 0.00000 0.03015 3.12149 D3 3.13909 -0.00295 -0.01331 0.00000 -0.01329 3.12580 D4 -0.02591 0.00288 0.01574 0.00000 0.01573 -0.01018 D5 0.01308 -0.00415 -0.02021 0.00000 -0.02020 -0.00712 D6 -3.13830 -0.00074 0.00091 0.00000 0.00091 -3.13739 D7 3.13026 -0.00136 -0.00571 0.00000 -0.00570 3.12456 D8 -0.02112 0.00206 0.01541 0.00000 0.01541 -0.00571 D9 0.00963 0.00777 0.03535 0.00000 0.03538 0.04501 D10 3.01774 0.01128 0.06477 0.00000 0.06468 3.08243 D11 -3.10855 0.00196 0.00632 0.00000 0.00636 -3.10218 D12 -0.10044 0.00547 0.03574 0.00000 0.03567 -0.06477 D13 0.02126 -0.01019 -0.05351 0.00000 -0.05346 -0.03219 D14 3.12535 -0.01038 -0.06969 0.00000 -0.06972 3.05563 D15 -2.99285 -0.02774 -0.08814 0.00000 -0.08819 -3.08104 D16 0.11124 -0.02794 -0.10432 0.00000 -0.10445 0.00679 D17 -0.60588 -0.02190 0.07385 0.00000 0.07388 -0.53200 D18 1.53611 -0.01313 -0.00262 0.00000 -0.00264 1.53347 D19 2.40603 -0.01185 0.10485 0.00000 0.10487 2.51090 D20 -1.73517 -0.00308 0.02838 0.00000 0.02835 -1.70682 D21 -0.03515 0.00625 0.03449 0.00000 0.03448 -0.00067 D22 3.13940 0.00011 -0.00284 0.00000 -0.00283 3.13657 D23 -3.13871 0.01373 0.05657 0.00000 0.05648 -3.08223 D24 0.03584 0.00759 0.01924 0.00000 0.01917 0.05501 D25 -2.43737 0.01039 -0.12400 0.00000 -0.12400 -2.56138 D26 -0.16017 -0.02849 -0.20481 0.00000 -0.20500 -0.36517 D27 1.88395 -0.02599 -0.21264 0.00000 -0.21244 1.67151 D28 0.66586 0.00804 -0.14265 0.00000 -0.14265 0.52320 D29 2.94306 -0.03084 -0.22345 0.00000 -0.22365 2.71941 D30 -1.29600 -0.02833 -0.23129 0.00000 -0.23109 -1.52709 D31 0.01823 0.00028 0.00194 0.00000 0.00193 0.02016 D32 -3.11361 -0.00313 -0.01917 0.00000 -0.01916 -3.13277 D33 3.12681 0.00650 0.03935 0.00000 0.03931 -3.11707 D34 -0.00503 0.00308 0.01823 0.00000 0.01822 0.01318 D35 2.34531 -0.00778 0.05397 0.00000 0.05398 2.39929 D36 -1.52077 -0.01268 -0.01552 0.00000 -0.01547 -1.53624 D37 -1.66270 -0.03161 -0.02891 0.00000 -0.02900 -1.69170 D38 0.75441 -0.03651 -0.09840 0.00000 -0.09845 0.65596 D39 0.35550 0.01016 -0.00493 0.00000 -0.00491 0.35060 D40 2.77261 0.00526 -0.07442 0.00000 -0.07436 2.69825 Item Value Threshold Converged? Maximum Force 0.188016 0.000450 NO RMS Force 0.041515 0.000300 NO Maximum Displacement 0.955944 0.001800 NO RMS Displacement 0.221090 0.001200 NO Predicted change in Energy=-1.172431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786590 -1.065163 0.095452 2 6 0 1.522005 -1.347609 0.628090 3 6 0 0.531530 -0.372929 0.584939 4 6 0 0.787756 0.877565 -0.044510 5 6 0 2.040746 1.143458 -0.584434 6 6 0 3.045008 0.169384 -0.501082 7 1 0 -1.267637 -1.568198 0.941246 8 1 0 3.572862 -1.818571 0.138654 9 1 0 1.316287 -2.317508 1.076307 10 6 0 -0.876070 -0.545835 1.042900 11 6 0 -0.394452 1.783416 -0.120329 12 1 0 2.236129 2.097167 -1.069872 13 1 0 4.032533 0.372388 -0.914247 14 1 0 -0.421832 2.421039 -1.019584 15 16 0 -1.801330 0.676772 0.060257 16 8 0 -2.775420 1.286781 0.951075 17 8 0 -2.228836 0.149767 -1.208257 18 1 0 -0.382698 2.493512 0.726026 19 1 0 -0.978392 -0.312463 2.126903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400947 0.000000 3 C 2.409165 1.390289 0.000000 4 C 2.790899 2.437808 1.423233 0.000000 5 C 2.428278 2.818638 2.438153 1.390036 0.000000 6 C 1.395256 2.428134 2.791256 2.409391 1.401539 7 H 4.171950 2.815818 2.189207 3.343368 4.541605 8 H 1.089823 2.160409 3.396873 3.880659 3.412308 9 H 2.166156 1.088081 2.153758 3.426961 3.906556 10 C 3.818695 2.562356 1.490290 2.444759 3.742959 11 C 4.275510 3.746498 2.450442 1.491284 2.560298 12 H 3.414868 3.906345 3.427161 2.153273 1.087836 13 H 2.153700 3.411737 3.880731 3.397091 2.161144 14 H 4.867328 4.549290 3.360007 2.190019 2.808177 15 S 4.907605 3.932570 2.611398 2.598973 3.923642 16 O 6.099155 5.050960 3.718147 3.722213 5.057053 17 O 5.322613 4.436566 3.332925 3.314185 4.427856 18 H 4.806888 4.288553 3.012009 2.138918 3.068066 19 H 4.343781 3.093534 2.158975 3.041459 4.311177 6 7 8 9 10 6 C 0.000000 7 H 4.868101 0.000000 8 H 2.154032 4.912970 0.000000 9 H 3.414858 2.693765 2.494045 0.000000 10 C 4.274374 1.099493 4.714924 2.818930 0.000000 11 C 3.818371 3.622528 5.364788 4.601753 2.647729 12 H 2.166600 5.454895 4.310498 4.994151 4.597288 13 H 1.089552 5.941426 2.473904 4.309969 5.363576 14 H 4.166266 4.524849 5.939140 5.465129 3.641774 15 S 4.905052 2.469992 5.925776 4.440451 1.821116 16 O 6.102026 3.228686 7.113644 5.454233 2.640918 17 O 5.321082 2.914734 6.272816 4.886162 2.716901 18 H 4.319321 4.162562 5.880945 5.114211 3.095393 19 H 4.829723 1.751090 5.189933 3.223276 1.113550 11 12 13 14 15 11 C 0.000000 12 H 2.814255 0.000000 13 H 4.713756 2.495225 0.000000 14 H 1.102712 2.678092 4.904022 0.000000 15 S 1.799049 4.426714 5.922522 2.472153 0.000000 16 O 2.657736 5.464117 7.117849 3.272524 1.454139 17 O 2.686515 4.873134 6.272220 2.908528 1.438618 18 H 1.104849 3.200093 5.165648 1.747552 2.399231 19 H 3.127897 5.134085 5.901439 4.205017 2.434510 16 17 18 19 16 O 0.000000 17 O 2.500853 0.000000 18 H 2.689231 3.555674 0.000000 19 H 2.677585 3.591734 3.192303 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 3.068795 0.695492 0.156145 2 6 0 1.876866 1.410361 -0.019691 3 6 0 0.693336 0.716497 -0.244889 4 6 0 0.688590 -0.706721 -0.240767 5 6 0 1.873401 -1.408114 -0.049791 6 6 0 3.068155 -0.699634 0.137107 7 1 0 -0.800718 2.254460 0.196816 8 1 0 4.003221 1.232371 0.318390 9 1 0 1.875786 2.497921 0.013985 10 6 0 -0.658878 1.328497 -0.378822 11 6 0 -0.663951 -1.319226 -0.380047 12 1 0 1.870025 -2.495915 -0.041820 13 1 0 4.002816 -1.241224 0.279274 14 1 0 -0.790631 -2.270255 0.163525 15 16 0 -1.787951 -0.008525 0.125190 16 8 0 -2.919642 0.025979 -0.787281 17 8 0 -2.018681 -0.024660 1.545094 18 1 0 -0.857821 -1.573358 -1.437649 19 1 0 -0.866761 1.618930 -1.433538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4888536 0.6864793 0.6144411 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 341.3922480413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002280 0.000336 0.001208 Ang= 0.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999453 -0.029069 -0.002452 -0.015568 Ang= -3.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958311234162E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9972 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 0.002272570 0.000067278 -0.000693327 2 6 -0.000737527 -0.000502328 0.003871107 3 6 -0.005239566 0.000051049 -0.005316572 4 6 -0.002404086 -0.001805398 -0.001132227 5 6 0.000165390 0.002448563 0.000379965 6 6 0.001563181 -0.000951372 0.000093711 7 1 0.001363350 -0.001306755 -0.001104062 8 1 -0.000413799 -0.000275491 0.000192093 9 1 0.000445886 -0.000388670 0.000191986 10 6 -0.007295857 0.007739048 -0.006280692 11 6 -0.006172318 -0.003699212 -0.000096355 12 1 0.000661334 0.000201089 -0.000309823 13 1 -0.000227777 0.000519320 -0.000217269 14 1 0.000625060 -0.001957108 -0.000991587 15 16 0.010880267 -0.001007588 0.018782020 16 8 0.003735675 -0.001827125 -0.006753115 17 8 0.000159011 -0.000402027 0.000105364 18 1 0.000597137 0.004749949 0.001181682 19 1 0.000022068 -0.001653222 -0.001902899 ------------------------------------------------------------------- Cartesian Forces: Max 0.018782020 RMS 0.003926714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027802996 RMS 0.006411179 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 10 ITU= 0 -1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00382 0.00963 0.01493 0.01580 0.01877 Eigenvalues --- 0.02077 0.02086 0.02095 0.02118 0.02120 Eigenvalues --- 0.02134 0.04878 0.05150 0.05943 0.07100 Eigenvalues --- 0.08444 0.09377 0.14754 0.15997 0.15999 Eigenvalues --- 0.16000 0.16003 0.16133 0.16622 0.21354 Eigenvalues --- 0.21997 0.22613 0.23993 0.24553 0.25044 Eigenvalues --- 0.30783 0.32001 0.32526 0.32927 0.33176 Eigenvalues --- 0.34861 0.34917 0.34992 0.34999 0.35413 Eigenvalues --- 0.37522 0.39215 0.41558 0.44317 0.45035 Eigenvalues --- 0.45788 0.45871 0.52763 0.61845 0.90870 Eigenvalues --- 5.77866 RFO step: Lambda=-3.83300207D-03 EMin= 3.81505696D-03 Quartic linear search produced a step of 0.11949. Iteration 1 RMS(Cart)= 0.06210602 RMS(Int)= 0.00186942 Iteration 2 RMS(Cart)= 0.00207792 RMS(Int)= 0.00022397 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00022396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64741 0.00391 0.00013 0.00652 0.00664 2.65405 R2 2.63665 0.00333 -0.00027 -0.00052 -0.00082 2.63583 R3 2.05947 -0.00010 0.00001 0.00002 0.00004 2.05950 R4 2.62727 0.00077 -0.00019 0.00069 0.00052 2.62778 R5 2.05618 0.00034 0.00002 0.00127 0.00129 2.05746 R6 2.68952 -0.00980 -0.00014 -0.00626 -0.00638 2.68314 R7 2.81624 0.00217 -0.00045 -0.00585 -0.00630 2.80994 R8 2.62679 0.00030 -0.00018 0.00121 0.00104 2.62783 R9 2.81812 -0.01093 -0.00008 -0.00362 -0.00370 2.81441 R10 2.64852 0.00256 0.00016 0.00584 0.00598 2.65451 R11 2.05571 0.00043 0.00002 0.00142 0.00144 2.05715 R12 2.05895 -0.00003 0.00003 0.00034 0.00036 2.05932 R13 2.07774 0.00083 0.00019 0.00588 0.00607 2.08381 R14 2.10430 -0.00220 -0.00031 -0.00628 -0.00659 2.09772 R15 2.08382 -0.00034 -0.00007 -0.00219 -0.00226 2.08157 R16 3.39971 -0.00835 -0.00033 -0.02556 -0.02589 3.37382 R17 2.08786 0.00396 0.00031 0.01435 0.01467 2.10253 R18 2.74792 -0.00741 0.00157 -0.00866 -0.00710 2.74083 R19 2.71859 0.00001 0.00033 0.00452 0.00485 2.72345 A1 2.10380 0.00050 -0.00018 -0.00211 -0.00231 2.10149 A2 2.09070 -0.00079 0.00005 -0.00247 -0.00241 2.08829 A3 2.08864 0.00028 0.00013 0.00460 0.00474 2.09339 A4 2.08281 -0.00282 0.00019 0.00075 0.00096 2.08377 A5 2.10249 0.00092 -0.00012 -0.00356 -0.00370 2.09879 A6 2.09787 0.00191 -0.00007 0.00283 0.00275 2.10062 A7 2.09606 0.00089 0.00005 0.00234 0.00218 2.09824 A8 2.19200 0.00941 -0.00072 -0.00586 -0.00689 2.18511 A9 1.99094 -0.01054 0.00064 0.00724 0.00759 1.99853 A10 2.09686 0.00641 -0.00023 -0.00036 -0.00060 2.09626 A11 1.99706 -0.02574 0.00106 0.00261 0.00358 2.00064 A12 2.18786 0.01925 -0.00082 -0.00122 -0.00213 2.18573 A13 2.08272 -0.00468 0.00028 0.00136 0.00164 2.08436 A14 2.09778 0.00298 -0.00013 0.00269 0.00254 2.10033 A15 2.10268 0.00171 -0.00015 -0.00402 -0.00419 2.09849 A16 2.10327 -0.00024 -0.00010 -0.00106 -0.00120 2.10207 A17 2.08846 0.00074 0.00010 0.00453 0.00463 2.09309 A18 2.09140 -0.00050 0.00000 -0.00338 -0.00337 2.08802 A19 1.99967 -0.00391 -0.00022 -0.03080 -0.03115 1.96851 A20 1.94080 0.00113 0.00060 0.00003 0.00048 1.94128 A21 1.82570 0.00048 0.00044 -0.00661 -0.00643 1.81927 A22 1.99586 0.00591 0.00003 -0.01701 -0.01699 1.97887 A23 1.81438 -0.02780 0.00121 0.00247 0.00358 1.81796 A24 1.92093 0.00932 -0.00112 0.01057 0.00929 1.93022 A25 2.00218 0.01657 -0.00001 -0.00018 -0.00021 2.00196 A26 1.82692 -0.00359 -0.00020 -0.01166 -0.01185 1.81507 A27 1.90368 0.00046 0.00000 0.01848 0.01837 1.92206 A28 1.90424 -0.00065 0.00102 -0.01276 -0.01253 1.89171 A29 1.94896 -0.00010 -0.00105 -0.03510 -0.03694 1.91202 A30 2.08838 -0.00077 0.00057 -0.01418 -0.01498 2.07340 D1 -0.02572 -0.00086 -0.00001 0.01111 0.01104 -0.01468 D2 3.12149 -0.00250 -0.00034 0.00770 0.00728 3.12877 D3 3.12580 0.00061 0.00015 0.00777 0.00790 3.13370 D4 -0.01018 -0.00104 -0.00018 0.00436 0.00415 -0.00603 D5 -0.00712 0.00130 0.00023 0.00585 0.00608 -0.00103 D6 -3.13739 0.00112 -0.00001 -0.00377 -0.00378 -3.14117 D7 3.12456 -0.00017 0.00007 0.00914 0.00919 3.13375 D8 -0.00571 -0.00035 -0.00017 -0.00047 -0.00068 -0.00639 D9 0.04501 -0.00177 -0.00040 -0.02507 -0.02549 0.01952 D10 3.08243 -0.00537 -0.00074 0.02168 0.02079 3.10321 D11 -3.10218 -0.00013 -0.00007 -0.02169 -0.02174 -3.12393 D12 -0.06477 -0.00373 -0.00041 0.02506 0.02453 -0.04024 D13 -0.03219 0.00396 0.00061 0.02272 0.02337 -0.00883 D14 3.05563 0.00298 0.00078 0.04251 0.04338 3.09901 D15 -3.08104 0.00610 0.00099 -0.01818 -0.01739 -3.09842 D16 0.00679 0.00512 0.00116 0.00161 0.00263 0.00942 D17 -0.53200 0.00136 -0.00083 -0.11871 -0.11964 -0.65163 D18 1.53347 0.00012 0.00003 -0.14843 -0.14829 1.38518 D19 2.51090 -0.00153 -0.00118 -0.07462 -0.07592 2.43497 D20 -1.70682 -0.00277 -0.00032 -0.10434 -0.10457 -1.81139 D21 -0.00067 -0.00361 -0.00039 -0.00581 -0.00624 -0.00691 D22 3.13657 -0.00193 0.00003 0.00261 0.00264 3.13921 D23 -3.08223 -0.00099 -0.00065 -0.02804 -0.02871 -3.11094 D24 0.05501 0.00069 -0.00023 -0.01962 -0.01983 0.03518 D25 -2.56138 0.00947 0.00140 0.06465 0.06602 -2.49535 D26 -0.36517 0.01370 0.00229 0.05546 0.05773 -0.30744 D27 1.67151 0.00369 0.00243 0.08311 0.08555 1.75706 D28 0.52320 0.00786 0.00161 0.08568 0.08729 0.61049 D29 2.71941 0.01209 0.00250 0.07649 0.07899 2.79840 D30 -1.52709 0.00209 0.00264 0.10414 0.10682 -1.42028 D31 0.02016 0.00099 -0.00002 -0.00834 -0.00834 0.01182 D32 -3.13277 0.00117 0.00022 0.00134 0.00154 -3.13123 D33 -3.11707 -0.00071 -0.00045 -0.01680 -0.01723 -3.13430 D34 0.01318 -0.00052 -0.00021 -0.00712 -0.00734 0.00584 D35 2.39929 0.00200 -0.00061 0.00106 0.00016 2.39945 D36 -1.53624 0.00027 0.00018 -0.06083 -0.06024 -1.59648 D37 -1.69170 -0.00064 0.00032 -0.01884 -0.01888 -1.71058 D38 0.65596 -0.00237 0.00111 -0.08073 -0.07927 0.57668 D39 0.35060 0.00545 0.00006 -0.02090 -0.02125 0.32935 D40 2.69825 0.00372 0.00085 -0.08278 -0.08165 2.61661 Item Value Threshold Converged? Maximum Force 0.027803 0.000450 NO RMS Force 0.006411 0.000300 NO Maximum Displacement 0.256387 0.001800 NO RMS Displacement 0.062201 0.001200 NO Predicted change in Energy=-2.148067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.796867 -1.054090 0.123360 2 6 0 1.522828 -1.343351 0.638784 3 6 0 0.518390 -0.385528 0.553108 4 6 0 0.773627 0.863790 -0.071439 5 6 0 2.033606 1.139219 -0.591368 6 6 0 3.049821 0.175262 -0.485107 7 1 0 -1.264291 -1.588018 0.823658 8 1 0 3.589254 -1.798916 0.194889 9 1 0 1.324866 -2.308301 1.102559 10 6 0 -0.883689 -0.570447 1.012467 11 6 0 -0.403719 1.772930 -0.144969 12 1 0 2.232839 2.094953 -1.072957 13 1 0 4.041171 0.391300 -0.882715 14 1 0 -0.447880 2.356351 -1.078247 15 16 0 -1.802930 0.698753 0.130400 16 8 0 -2.726082 1.370223 1.025124 17 8 0 -2.292674 0.210936 -1.134196 18 1 0 -0.351630 2.546044 0.653457 19 1 0 -0.965595 -0.448137 2.112728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404460 0.000000 3 C 2.413114 1.390562 0.000000 4 C 2.794586 2.436635 1.419859 0.000000 5 C 2.429817 2.817325 2.435274 1.390589 0.000000 6 C 1.394821 2.429203 2.792942 2.413764 1.404705 7 H 4.155538 2.803939 2.167286 3.311445 4.507355 8 H 1.089843 2.162105 3.399440 3.884416 3.416266 9 H 2.167639 1.088762 2.156237 3.426995 3.906033 10 C 3.817187 2.555063 1.486954 2.445114 3.742440 11 C 4.278761 3.746606 2.448782 1.489324 2.557619 12 H 3.415520 3.905906 3.425815 2.155946 1.088599 13 H 2.156301 3.415557 3.882659 3.399745 2.162078 14 H 4.858329 4.529866 3.333601 2.175657 2.806464 15 S 4.922463 3.935646 2.596704 2.589714 3.928609 16 O 6.098643 5.056281 3.719147 3.702281 5.032002 17 O 5.393067 4.485234 3.332393 3.310268 4.457923 18 H 4.811965 4.317546 3.059594 2.149804 3.036132 19 H 4.298941 3.027569 2.153729 3.084904 4.339014 6 7 8 9 10 6 C 0.000000 7 H 4.840825 0.000000 8 H 2.156562 4.898645 0.000000 9 H 3.415295 2.701911 2.492146 0.000000 10 C 4.274496 1.102705 4.710073 2.811755 0.000000 11 C 3.820363 3.602054 5.368186 4.604430 2.657338 12 H 2.167542 5.421378 4.313874 4.994589 4.600663 13 H 1.089743 5.914164 2.482440 4.313638 5.363854 14 H 4.164478 4.454416 5.931743 5.445872 3.623143 15 S 4.919562 2.449502 5.942908 4.446411 1.798309 16 O 6.088497 3.305846 7.114507 5.472450 2.675962 17 O 5.381900 2.850789 6.356339 4.943300 2.684019 18 H 4.299629 4.237026 5.883836 5.155288 3.181901 19 H 4.822960 1.746497 5.123413 3.118792 1.110064 11 12 13 14 15 11 C 0.000000 12 H 2.813592 0.000000 13 H 4.712772 2.491724 0.000000 14 H 1.101517 2.693439 4.904206 0.000000 15 S 1.785350 4.436764 5.939230 2.458581 0.000000 16 O 2.631475 5.433054 7.098863 3.253740 1.450384 17 O 2.643208 4.902401 6.341401 2.830053 1.441186 18 H 1.112610 3.140616 5.128299 1.744719 2.406729 19 H 3.216526 5.181301 5.894493 4.279662 2.438465 16 17 18 19 16 O 0.000000 17 O 2.488865 0.000000 18 H 2.675577 3.523646 0.000000 19 H 2.754747 3.569038 3.386967 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 3.086449 0.684274 0.117728 2 6 0 1.889537 1.404483 -0.027906 3 6 0 0.693719 0.714440 -0.193808 4 6 0 0.681698 -0.705366 -0.191766 5 6 0 1.868502 -1.412757 -0.034183 6 6 0 3.076012 -0.710503 0.113993 7 1 0 -0.766584 2.225146 0.337616 8 1 0 4.027035 1.220892 0.240596 9 1 0 1.899092 2.493097 -0.012667 10 6 0 -0.648842 1.342465 -0.312744 11 6 0 -0.671017 -1.314765 -0.321692 12 1 0 1.863379 -2.501335 -0.029820 13 1 0 4.009287 -1.261453 0.227971 14 1 0 -0.798294 -2.228781 0.279737 15 16 0 -1.789988 0.013161 0.093026 16 8 0 -2.895461 -0.010143 -0.845591 17 8 0 -2.077177 -0.021368 1.504885 18 1 0 -0.849065 -1.653191 -1.366521 19 1 0 -0.820283 1.733528 -1.337401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5171030 0.6853421 0.6110255 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 341.5387040891 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001754 0.002334 0.001384 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982930867854E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9971 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 -0.000602406 -0.000046288 0.000172931 2 6 0.001653806 -0.000652576 0.001523636 3 6 0.000380480 -0.000864269 -0.002495486 4 6 0.000892096 0.000311579 -0.001648363 5 6 0.002042807 0.000855011 0.000613205 6 6 -0.000541066 0.000643340 0.000390436 7 1 -0.000301550 -0.001584637 -0.000775630 8 1 -0.000451835 0.000044941 0.000092215 9 1 0.000375533 0.000079319 -0.000095226 10 6 -0.008134848 0.002748361 -0.001573210 11 6 -0.000304718 0.000767178 0.004322845 12 1 0.000242950 -0.000246553 -0.000251890 13 1 -0.000416522 0.000136061 -0.000213642 14 1 -0.000731214 -0.000850986 -0.002213742 15 16 0.005065068 0.005515370 0.003535625 16 8 0.002331450 -0.004570286 -0.000219013 17 8 -0.001559164 -0.003521882 0.000450343 18 1 0.000597900 0.001478876 -0.001275308 19 1 -0.000538768 -0.000242559 -0.000339726 ------------------------------------------------------------------- Cartesian Forces: Max 0.008134848 RMS 0.002065134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018983340 RMS 0.004032474 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 11 DE= -2.46D-03 DEPred=-2.15D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 3.0000D-01 1.0510D+00 Trust test= 1.15D+00 RLast= 3.50D-01 DXMaxT set to 3.00D-01 ITU= 1 0 -1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00778 0.01484 0.01602 0.01863 Eigenvalues --- 0.02077 0.02086 0.02096 0.02118 0.02120 Eigenvalues --- 0.02133 0.04995 0.05865 0.06716 0.07886 Eigenvalues --- 0.08539 0.10012 0.15273 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16401 0.17244 0.21499 Eigenvalues --- 0.21999 0.22634 0.24050 0.24600 0.26235 Eigenvalues --- 0.30132 0.31048 0.32122 0.32648 0.33074 Eigenvalues --- 0.33246 0.34862 0.34917 0.34995 0.34999 Eigenvalues --- 0.37786 0.39989 0.41549 0.43525 0.44891 Eigenvalues --- 0.45790 0.45942 0.48514 0.59930 0.90906 Eigenvalues --- 4.49589 RFO step: Lambda=-3.54533134D-03 EMin= 2.99835710D-03 Quartic linear search produced a step of 0.39103. Iteration 1 RMS(Cart)= 0.12574106 RMS(Int)= 0.00633120 Iteration 2 RMS(Cart)= 0.00760442 RMS(Int)= 0.00021834 Iteration 3 RMS(Cart)= 0.00001674 RMS(Int)= 0.00021800 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65405 0.00031 0.00260 -0.00134 0.00117 2.65522 R2 2.63583 0.00194 -0.00032 0.00037 -0.00005 2.63578 R3 2.05950 -0.00035 0.00002 -0.00114 -0.00112 2.05838 R4 2.62778 0.00063 0.00020 0.00467 0.00489 2.63267 R5 2.05746 -0.00018 0.00050 -0.00008 0.00042 2.05788 R6 2.68314 -0.00165 -0.00249 0.01369 0.01129 2.69444 R7 2.80994 0.00752 -0.00247 0.01898 0.01652 2.82645 R8 2.62783 -0.00009 0.00041 0.00467 0.00516 2.63299 R9 2.81441 -0.00522 -0.00145 0.01478 0.01333 2.82775 R10 2.65451 -0.00062 0.00234 -0.00188 0.00045 2.65495 R11 2.05715 -0.00006 0.00056 0.00018 0.00074 2.05789 R12 2.05932 -0.00027 0.00014 -0.00082 -0.00068 2.05864 R13 2.08381 0.00170 0.00237 0.00892 0.01130 2.09511 R14 2.09772 -0.00032 -0.00258 0.00172 -0.00085 2.09686 R15 2.08157 0.00145 -0.00088 0.00440 0.00352 2.08508 R16 3.37382 -0.00244 -0.01012 -0.00229 -0.01241 3.36141 R17 2.10253 0.00014 0.00574 0.00364 0.00937 2.11190 R18 2.74083 -0.00373 -0.00277 -0.02881 -0.03159 2.70924 R19 2.72345 0.00133 0.00190 0.00306 0.00495 2.72840 A1 2.10149 0.00128 -0.00090 0.00235 0.00134 2.10283 A2 2.08829 -0.00095 -0.00094 -0.00451 -0.00540 2.08289 A3 2.09339 -0.00034 0.00186 0.00217 0.00407 2.09746 A4 2.08377 -0.00172 0.00037 0.00007 0.00043 2.08421 A5 2.09879 0.00050 -0.00145 -0.00374 -0.00520 2.09359 A6 2.10062 0.00122 0.00108 0.00368 0.00474 2.10536 A7 2.09824 -0.00084 0.00085 -0.00242 -0.00171 2.09652 A8 2.18511 0.00546 -0.00269 -0.00729 -0.01040 2.17472 A9 1.99853 -0.00468 0.00297 0.01074 0.01330 2.01184 A10 2.09626 0.00405 -0.00024 -0.00169 -0.00220 2.09406 A11 2.00064 -0.01597 0.00140 0.01031 0.01107 2.01171 A12 2.18573 0.01191 -0.00083 -0.00708 -0.00854 2.17719 A13 2.08436 -0.00327 0.00064 -0.00008 0.00067 2.08504 A14 2.10033 0.00199 0.00099 0.00334 0.00426 2.10458 A15 2.09849 0.00128 -0.00164 -0.00327 -0.00498 2.09351 A16 2.10207 0.00051 -0.00047 0.00211 0.00158 2.10364 A17 2.09309 0.00007 0.00181 0.00241 0.00423 2.09732 A18 2.08802 -0.00058 -0.00132 -0.00451 -0.00582 2.08220 A19 1.96851 -0.00094 -0.01218 -0.01116 -0.02341 1.94511 A20 1.94128 0.00124 0.00019 0.00736 0.00748 1.94877 A21 1.81927 0.00000 -0.00252 -0.00114 -0.00378 1.81549 A22 1.97887 0.00615 -0.00664 -0.00633 -0.01298 1.96589 A23 1.81796 -0.01898 0.00140 0.01099 0.01202 1.82999 A24 1.93022 0.00498 0.00363 0.00696 0.01004 1.94026 A25 2.00196 0.00866 -0.00008 -0.02131 -0.02133 1.98064 A26 1.81507 -0.00233 -0.00463 -0.00951 -0.01394 1.80112 A27 1.92206 0.00236 0.00718 0.02090 0.02777 1.94982 A28 1.89171 0.00445 -0.00490 0.01631 0.01089 1.90260 A29 1.91202 0.00707 -0.01445 0.03137 0.01642 1.92843 A30 2.07340 -0.00260 -0.00586 0.00924 0.00254 2.07594 D1 -0.01468 -0.00038 0.00432 0.01078 0.01501 0.00033 D2 3.12877 -0.00125 0.00285 0.00313 0.00591 3.13468 D3 3.13370 0.00036 0.00309 0.00928 0.01235 -3.13713 D4 -0.00603 -0.00052 0.00162 0.00163 0.00325 -0.00278 D5 -0.00103 0.00063 0.00238 0.00434 0.00674 0.00571 D6 -3.14117 0.00063 -0.00148 0.00081 -0.00062 3.14140 D7 3.13375 -0.00011 0.00359 0.00581 0.00939 -3.14005 D8 -0.00639 -0.00010 -0.00026 0.00229 0.00202 -0.00437 D9 0.01952 -0.00093 -0.00997 -0.01948 -0.02937 -0.00984 D10 3.10321 -0.00269 0.00813 0.00393 0.01184 3.11506 D11 -3.12393 -0.00006 -0.00850 -0.01183 -0.02022 3.13904 D12 -0.04024 -0.00181 0.00959 0.01158 0.02100 -0.01924 D13 -0.00883 0.00197 0.00914 0.01321 0.02236 0.01353 D14 3.09901 0.00172 0.01696 0.06046 0.07778 -3.10639 D15 -3.09842 0.00323 -0.00680 -0.00729 -0.01445 -3.11287 D16 0.00942 0.00298 0.00103 0.03997 0.04098 0.05039 D17 -0.65163 0.00046 -0.04678 -0.08840 -0.13526 -0.78689 D18 1.38518 0.00068 -0.05798 -0.09215 -0.15011 1.23508 D19 2.43497 -0.00111 -0.02969 -0.06652 -0.09624 2.33873 D20 -1.81139 -0.00089 -0.04089 -0.07027 -0.11108 -1.92248 D21 -0.00691 -0.00171 -0.00244 0.00199 -0.00058 -0.00749 D22 3.13921 -0.00097 0.00103 0.00549 0.00642 -3.13756 D23 -3.11094 -0.00083 -0.01123 -0.05097 -0.06199 3.11025 D24 0.03518 -0.00010 -0.00776 -0.04748 -0.05500 -0.01982 D25 -2.49535 0.00547 0.02582 0.09012 0.11588 -2.37947 D26 -0.30744 0.00664 0.02257 0.06734 0.08980 -0.21765 D27 1.75706 0.00117 0.03345 0.10147 0.13497 1.89204 D28 0.61049 0.00498 0.03413 0.14032 0.17447 0.78497 D29 2.79840 0.00615 0.03089 0.11753 0.14839 2.94679 D30 -1.42028 0.00069 0.04177 0.15166 0.19356 -1.22671 D31 0.01182 0.00041 -0.00326 -0.01067 -0.01384 -0.00202 D32 -3.13123 0.00041 0.00060 -0.00715 -0.00653 -3.13776 D33 -3.13430 -0.00032 -0.00674 -0.01414 -0.02077 3.12812 D34 0.00584 -0.00032 -0.00287 -0.01062 -0.01346 -0.00762 D35 2.39945 -0.00401 0.00006 -0.16068 -0.16064 2.23880 D36 -1.59648 0.00129 -0.02356 -0.11274 -0.13590 -1.73237 D37 -1.71058 -0.00473 -0.00738 -0.17392 -0.18143 -1.89201 D38 0.57668 0.00057 -0.03100 -0.12597 -0.15668 0.42000 D39 0.32935 -0.00046 -0.00831 -0.18511 -0.19390 0.13545 D40 2.61661 0.00484 -0.03193 -0.13717 -0.16915 2.44746 Item Value Threshold Converged? Maximum Force 0.018983 0.000450 NO RMS Force 0.004032 0.000300 NO Maximum Displacement 0.441516 0.001800 NO RMS Displacement 0.125909 0.001200 NO Predicted change in Energy=-2.449407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820437 -1.029121 0.186861 2 6 0 1.533694 -1.338341 0.659014 3 6 0 0.504510 -0.413626 0.496071 4 6 0 0.761489 0.839387 -0.133949 5 6 0 2.040249 1.133922 -0.602302 6 6 0 3.069756 0.191831 -0.439694 7 1 0 -1.270533 -1.642296 0.632073 8 1 0 3.623242 -1.754738 0.311156 9 1 0 1.347190 -2.296811 1.141133 10 6 0 -0.911579 -0.634700 0.923762 11 6 0 -0.409431 1.767999 -0.209949 12 1 0 2.248342 2.089353 -1.081625 13 1 0 4.069406 0.426331 -0.803653 14 1 0 -0.501409 2.255707 -1.195405 15 16 0 -1.814903 0.765507 0.218683 16 8 0 -2.554586 1.418581 1.258764 17 8 0 -2.511785 0.337052 -0.971005 18 1 0 -0.287121 2.629896 0.490861 19 1 0 -1.012189 -0.622960 2.028741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405082 0.000000 3 C 2.416187 1.393150 0.000000 4 C 2.798841 2.442865 1.425834 0.000000 5 C 2.431096 2.821277 2.441274 1.393317 0.000000 6 C 1.394796 2.430653 2.796912 2.416796 1.404941 7 H 4.160557 2.820780 2.163078 3.297674 4.493589 8 H 1.089250 2.158843 3.399891 3.888088 3.418279 9 H 2.165209 1.088985 2.161620 3.435785 3.910221 10 C 3.824465 2.558234 1.495695 2.467963 3.764331 11 C 4.291083 3.765658 2.468449 1.496380 2.560650 12 H 3.414854 3.910196 3.434381 2.161304 1.088991 13 H 2.158560 3.418084 3.886295 3.400211 2.158403 14 H 4.871901 4.527438 3.316369 2.174297 2.840810 15 S 4.970723 3.979091 2.616673 2.601462 3.958781 16 O 6.002591 4.967328 3.646472 3.643003 4.965593 17 O 5.624915 4.672237 3.437130 3.415747 4.635942 18 H 4.810171 4.369273 3.144795 2.167001 2.974827 19 H 4.271594 2.978161 2.166398 3.156204 4.396181 6 7 8 9 10 6 C 0.000000 7 H 4.832268 0.000000 8 H 2.158531 4.905575 0.000000 9 H 3.414615 2.745907 2.482563 0.000000 10 C 4.288729 1.108683 4.711090 2.812810 0.000000 11 C 3.826465 3.616712 5.379933 4.629668 2.703779 12 H 2.165037 5.407813 4.313609 4.999116 4.628946 13 H 1.089383 5.903853 2.489764 4.313718 5.377728 14 H 4.193317 4.373288 5.946944 5.440786 3.607432 15 S 4.962102 2.502947 5.994465 4.497504 1.809340 16 O 6.001908 3.377943 7.009527 5.389048 2.650974 17 O 5.608652 2.833439 6.607426 5.127382 2.663663 18 H 4.251908 4.386190 5.877776 5.231279 3.351857 19 H 4.839353 1.748276 5.071316 3.025937 1.109613 11 12 13 14 15 11 C 0.000000 12 H 2.815465 0.000000 13 H 4.713019 2.481771 0.000000 14 H 1.103378 2.757127 4.938870 0.000000 15 S 1.778782 4.466915 5.982082 2.438362 0.000000 16 O 2.623147 5.384744 7.008238 3.307456 1.433668 17 O 2.654564 5.073618 6.583924 2.788047 1.443806 18 H 1.117569 3.032074 5.050822 1.740526 2.425725 19 H 3.330426 5.259475 5.911521 4.352326 2.418367 16 17 18 19 16 O 0.000000 17 O 2.478590 0.000000 18 H 2.682975 3.513305 0.000000 19 H 2.672030 3.488393 3.670405 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 3.113012 0.686989 0.055056 2 6 0 1.909814 1.407914 -0.027630 3 6 0 0.701632 0.717457 -0.094200 4 6 0 0.691150 -0.708333 -0.090423 5 6 0 1.889897 -1.413192 -0.003752 6 6 0 3.102599 -0.707686 0.070248 7 1 0 -0.730400 2.189586 0.584791 8 1 0 4.056668 1.228115 0.111276 9 1 0 1.927568 2.496744 -0.032356 10 6 0 -0.645037 1.365705 -0.152171 11 6 0 -0.661056 -1.337340 -0.213077 12 1 0 1.893591 -2.502176 -0.003835 13 1 0 4.038531 -1.261476 0.134302 14 1 0 -0.801266 -2.181942 0.482935 15 16 0 -1.809378 -0.004475 0.049396 16 8 0 -2.752747 0.018569 -1.029922 17 8 0 -2.300987 -0.020818 1.406832 18 1 0 -0.797258 -1.808826 -1.217124 19 1 0 -0.819582 1.860475 -1.129912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5165301 0.6769724 0.6009770 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 340.7830141647 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.001499 0.009548 -0.000076 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996716331117E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9971 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 -0.001440158 0.000323359 0.000135567 2 6 -0.000261141 0.001231697 -0.001331975 3 6 -0.002682654 0.002615226 -0.001195354 4 6 -0.001055135 -0.000710567 0.003350165 5 6 -0.001057821 -0.000433010 0.001444433 6 6 -0.001115678 0.000499280 0.000315739 7 1 -0.002148011 0.004341928 -0.001962693 8 1 0.000155972 0.000196806 0.000004049 9 1 -0.000222977 0.000538458 -0.000059263 10 6 0.001312559 0.009099212 -0.001711148 11 6 0.003193745 -0.001226831 0.002060130 12 1 -0.000433622 -0.000463338 -0.000133581 13 1 -0.000045147 -0.000315799 -0.000094321 14 1 -0.000191117 -0.000603351 -0.002318171 15 16 0.010451011 -0.016814461 -0.005225122 16 8 -0.005606611 0.005282064 0.009210181 17 8 0.000086131 0.000765212 -0.000783548 18 1 0.000181520 -0.002679247 -0.001723293 19 1 0.000879135 -0.001646640 0.000018205 ------------------------------------------------------------------- Cartesian Forces: Max 0.016814461 RMS 0.003638396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.032337984 RMS 0.007036367 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.38D-03 DEPred=-2.45D-03 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 5.0454D-01 1.8595D+00 Trust test= 5.63D-01 RLast= 6.20D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 -1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00640 0.01496 0.01654 0.01988 Eigenvalues --- 0.02077 0.02089 0.02095 0.02118 0.02120 Eigenvalues --- 0.02134 0.04924 0.05889 0.06851 0.07781 Eigenvalues --- 0.08683 0.10741 0.15322 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16419 0.17459 0.21520 Eigenvalues --- 0.22000 0.22614 0.24072 0.24636 0.26795 Eigenvalues --- 0.30895 0.32060 0.32315 0.33051 0.33064 Eigenvalues --- 0.34860 0.34912 0.34988 0.34999 0.36519 Eigenvalues --- 0.38131 0.39796 0.41595 0.43622 0.45052 Eigenvalues --- 0.45799 0.45974 0.48093 0.66285 0.90782 Eigenvalues --- 4.28153 RFO step: Lambda=-2.56166674D-03 EMin= 4.09340096D-03 Quartic linear search produced a step of -0.21328. Iteration 1 RMS(Cart)= 0.05742005 RMS(Int)= 0.00366201 Iteration 2 RMS(Cart)= 0.00392520 RMS(Int)= 0.00010901 Iteration 3 RMS(Cart)= 0.00002200 RMS(Int)= 0.00010796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65522 0.00068 -0.00025 -0.00161 -0.00184 2.65338 R2 2.63578 0.00249 0.00001 -0.00234 -0.00232 2.63347 R3 2.05838 -0.00002 0.00024 -0.00094 -0.00070 2.05768 R4 2.63267 -0.00369 -0.00104 -0.00205 -0.00308 2.62959 R5 2.05788 -0.00046 -0.00009 -0.00086 -0.00095 2.05693 R6 2.69444 -0.01907 -0.00241 -0.00340 -0.00581 2.68862 R7 2.82645 -0.00283 -0.00352 0.00489 0.00137 2.82782 R8 2.63299 -0.00487 -0.00110 -0.00285 -0.00397 2.62902 R9 2.82775 -0.01589 -0.00284 -0.00757 -0.01042 2.81733 R10 2.65495 -0.00021 -0.00010 -0.00226 -0.00236 2.65259 R11 2.05789 -0.00043 -0.00016 -0.00047 -0.00063 2.05726 R12 2.05864 -0.00008 0.00014 -0.00063 -0.00048 2.05816 R13 2.09511 -0.00273 -0.00241 0.00781 0.00540 2.10050 R14 2.09686 -0.00008 0.00018 -0.00076 -0.00058 2.09628 R15 2.08508 0.00182 -0.00075 0.00707 0.00632 2.09140 R16 3.36141 0.00294 0.00265 0.00188 0.00453 3.36594 R17 2.11190 -0.00313 -0.00200 -0.00081 -0.00280 2.10909 R18 2.70924 0.01198 0.00674 0.01478 0.02152 2.73076 R19 2.72840 0.00038 -0.00106 0.00706 0.00600 2.73440 A1 2.10283 0.00034 -0.00029 0.00093 0.00067 2.10350 A2 2.08289 0.00006 0.00115 -0.00283 -0.00170 2.08119 A3 2.09746 -0.00040 -0.00087 0.00192 0.00103 2.09849 A4 2.08421 -0.00431 -0.00009 -0.00088 -0.00096 2.08324 A5 2.09359 0.00251 0.00111 -0.00174 -0.00067 2.09293 A6 2.10536 0.00180 -0.00101 0.00269 0.00164 2.10700 A7 2.09652 0.00234 0.00037 -0.00104 -0.00075 2.09578 A8 2.17472 0.01739 0.00222 -0.00498 -0.00284 2.17188 A9 2.01184 -0.01973 -0.00284 0.00653 0.00362 2.01545 A10 2.09406 0.00872 0.00047 0.00292 0.00347 2.09752 A11 2.01171 -0.03234 -0.00236 -0.00133 -0.00357 2.00814 A12 2.17719 0.02365 0.00182 -0.00193 0.00001 2.17720 A13 2.08504 -0.00635 -0.00014 -0.00203 -0.00225 2.08279 A14 2.10458 0.00289 -0.00091 0.00279 0.00186 2.10644 A15 2.09351 0.00346 0.00106 -0.00060 0.00044 2.09395 A16 2.10364 -0.00073 -0.00034 0.00021 -0.00014 2.10351 A17 2.09732 0.00013 -0.00090 0.00236 0.00145 2.09877 A18 2.08220 0.00061 0.00124 -0.00254 -0.00130 2.08090 A19 1.94511 0.00419 0.00499 -0.00402 0.00097 1.94608 A20 1.94877 -0.00118 -0.00160 0.00568 0.00408 1.95285 A21 1.81549 0.00013 0.00081 0.00545 0.00624 1.82173 A22 1.96589 0.00822 0.00277 -0.00888 -0.00638 1.95950 A23 1.82999 -0.02598 -0.00256 -0.00304 -0.00577 1.82422 A24 1.94026 0.00668 -0.00214 0.00523 0.00307 1.94333 A25 1.98064 0.00812 0.00455 -0.02732 -0.02287 1.95776 A26 1.80112 -0.00251 0.00297 -0.00259 0.00053 1.80165 A27 1.94982 0.00718 -0.00592 0.03802 0.03219 1.98201 A28 1.90260 -0.00008 -0.00232 0.01922 0.01652 1.91912 A29 1.92843 -0.00182 -0.00350 0.02104 0.01716 1.94559 A30 2.07594 0.00094 -0.00054 0.01071 0.00959 2.08553 D1 0.00033 -0.00032 -0.00320 0.00647 0.00327 0.00360 D2 3.13468 0.00027 -0.00126 0.01752 0.01623 -3.13228 D3 -3.13713 -0.00038 -0.00263 -0.00022 -0.00284 -3.13996 D4 -0.00278 0.00021 -0.00069 0.01083 0.01012 0.00734 D5 0.00571 -0.00031 -0.00144 -0.00372 -0.00516 0.00055 D6 3.14140 0.00024 0.00013 0.00314 0.00328 -3.13851 D7 -3.14005 -0.00025 -0.00200 0.00301 0.00101 -3.13905 D8 -0.00437 0.00030 -0.00043 0.00987 0.00945 0.00508 D9 -0.00984 0.00095 0.00626 0.00173 0.00796 -0.00188 D10 3.11506 0.00052 -0.00253 0.04114 0.03858 -3.12955 D11 3.13904 0.00036 0.00431 -0.00938 -0.00509 3.13395 D12 -0.01924 -0.00007 -0.00448 0.03003 0.02553 0.00628 D13 0.01353 -0.00091 -0.00477 -0.01276 -0.01754 -0.00400 D14 -3.10639 -0.00296 -0.01659 0.00347 -0.01319 -3.11958 D15 -3.11287 -0.00084 0.00308 -0.04853 -0.04545 3.12486 D16 0.05039 -0.00289 -0.00874 -0.03231 -0.04111 0.00929 D17 -0.78689 -0.00372 0.02885 -0.20210 -0.17326 -0.96016 D18 1.23508 -0.00165 0.03201 -0.19427 -0.16225 1.07283 D19 2.33873 -0.00396 0.02053 -0.16447 -0.14395 2.19479 D20 -1.92248 -0.00190 0.02369 -0.15663 -0.13294 -2.05541 D21 -0.00749 0.00035 0.00012 0.01545 0.01559 0.00810 D22 -3.13756 -0.00039 -0.00137 0.00008 -0.00126 -3.13882 D23 3.11025 0.00184 0.01322 -0.00239 0.01076 3.12101 D24 -0.01982 0.00111 0.01173 -0.01776 -0.00609 -0.02591 D25 -2.37947 0.00460 -0.02472 0.09817 0.07343 -2.30604 D26 -0.21765 0.00191 -0.01915 0.05695 0.03785 -0.17980 D27 1.89204 -0.00169 -0.02879 0.10359 0.07479 1.96683 D28 0.78497 0.00271 -0.03721 0.11520 0.07796 0.86293 D29 2.94679 0.00002 -0.03165 0.07399 0.04238 2.98917 D30 -1.22671 -0.00359 -0.04128 0.12062 0.07932 -1.14739 D31 -0.00202 0.00025 0.00295 -0.00736 -0.00440 -0.00642 D32 -3.13776 -0.00029 0.00139 -0.01418 -0.01276 3.13266 D33 3.12812 0.00098 0.00443 0.00794 0.01234 3.14046 D34 -0.00762 0.00043 0.00287 0.00111 0.00398 -0.00364 D35 2.23880 -0.00082 0.03426 -0.00143 0.03261 2.27141 D36 -1.73237 -0.00111 0.02898 0.04574 0.07478 -1.65760 D37 -1.89201 -0.00372 0.03870 -0.03108 0.00763 -1.88438 D38 0.42000 -0.00401 0.03342 0.01609 0.04980 0.46979 D39 0.13545 0.00330 0.04135 -0.02648 0.01466 0.15011 D40 2.44746 0.00301 0.03608 0.02069 0.05683 2.50429 Item Value Threshold Converged? Maximum Force 0.032338 0.000450 NO RMS Force 0.007036 0.000300 NO Maximum Displacement 0.227009 0.001800 NO RMS Displacement 0.057913 0.001200 NO Predicted change in Energy=-1.649529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.810272 -1.027477 0.183116 2 6 0 1.520775 -1.334765 0.646029 3 6 0 0.499289 -0.403055 0.488530 4 6 0 0.765221 0.848222 -0.134226 5 6 0 2.047438 1.147259 -0.583650 6 6 0 3.070329 0.199182 -0.424926 7 1 0 -1.344829 -1.539355 0.535109 8 1 0 3.607814 -1.758567 0.305972 9 1 0 1.330640 -2.292373 1.127300 10 6 0 -0.909320 -0.605231 0.951359 11 6 0 -0.401701 1.772282 -0.218430 12 1 0 2.260778 2.103144 -1.058986 13 1 0 4.071558 0.431797 -0.784972 14 1 0 -0.522695 2.204002 -1.230266 15 16 0 -1.797547 0.773444 0.257526 16 8 0 -2.570683 1.456495 1.269401 17 8 0 -2.468977 0.216923 -0.897126 18 1 0 -0.255528 2.671074 0.426900 19 1 0 -0.968059 -0.740028 2.050875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404107 0.000000 3 C 2.413260 1.391518 0.000000 4 C 2.793061 2.438256 1.422757 0.000000 5 C 2.428853 2.819561 2.439222 1.391216 0.000000 6 C 1.393571 2.429209 2.794162 2.412319 1.403691 7 H 4.201284 2.875039 2.166592 3.255894 4.469563 8 H 1.088879 2.156612 3.396125 3.881940 3.416142 9 H 2.163506 1.088480 2.160717 3.431397 3.907969 10 C 3.821499 2.555545 1.496418 2.468827 3.764291 11 C 4.279797 3.754590 2.458387 1.490867 2.553883 12 H 3.412558 3.908183 3.432008 2.160255 1.088657 13 H 2.158128 3.416869 3.883283 3.395400 2.156265 14 H 4.852709 4.496568 3.285644 2.167527 2.853139 15 S 4.947813 3.950537 2.590940 2.593616 3.953634 16 O 6.025347 4.991969 3.673202 3.669935 4.985625 17 O 5.530455 4.550515 3.333920 3.382395 4.621882 18 H 4.810181 4.387484 3.166041 2.163234 2.940556 19 H 4.224564 2.919178 2.169696 3.209589 4.426713 6 7 8 9 10 6 C 0.000000 7 H 4.841261 0.000000 8 H 2.157750 4.962785 0.000000 9 H 3.412298 2.841806 2.478921 0.000000 10 C 4.287056 1.111539 4.706507 2.809773 0.000000 11 C 3.817365 3.524805 5.368249 4.618811 2.697897 12 H 2.163902 5.367433 4.311662 4.996556 4.628856 13 H 1.089129 5.913147 2.490565 4.311673 5.375818 14 H 4.192577 4.219618 5.926474 5.404661 3.577814 15 S 4.948913 2.372982 5.969201 4.465568 1.780757 16 O 6.022673 3.319189 7.031261 5.412442 2.666831 17 O 5.559425 2.529727 6.502107 4.983168 2.554479 18 H 4.230506 4.350402 5.878924 5.257594 3.381815 19 H 4.829108 1.754544 5.002072 2.923488 1.109304 11 12 13 14 15 11 C 0.000000 12 H 2.811548 0.000000 13 H 4.704032 2.479397 0.000000 14 H 1.106722 2.790562 4.944306 0.000000 15 S 1.781179 4.468927 5.970756 2.425957 0.000000 16 O 2.649122 5.402088 7.027789 3.316829 1.445057 17 O 2.674584 5.094567 6.545025 2.801334 1.446981 18 H 1.116085 2.976945 5.020624 1.742336 2.451023 19 H 3.432522 5.308507 5.900249 4.430750 2.488925 16 17 18 19 16 O 0.000000 17 O 2.498144 0.000000 18 H 2.746808 3.560233 0.000000 19 H 2.829101 3.443722 3.844556 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 3.093396 0.709142 0.029708 2 6 0 1.880656 1.411439 -0.057225 3 6 0 0.683798 0.703093 -0.103061 4 6 0 0.694955 -0.719090 -0.064219 5 6 0 1.901537 -1.407123 0.014863 6 6 0 3.103518 -0.683928 0.065658 7 1 0 -0.838457 2.075319 0.599686 8 1 0 4.028729 1.265397 0.067001 9 1 0 1.884720 2.499309 -0.093422 10 6 0 -0.669092 1.333485 -0.210571 11 6 0 -0.646687 -1.363626 -0.149402 12 1 0 1.919897 -2.495275 0.042472 13 1 0 4.046606 -1.224147 0.136022 14 1 0 -0.786946 -2.143921 0.622803 15 16 0 -1.800484 -0.019386 0.035983 16 8 0 -2.789105 -0.069206 -1.016792 17 8 0 -2.229952 0.124364 1.410264 18 1 0 -0.767095 -1.926223 -1.105765 19 1 0 -0.779739 1.918093 -1.146812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5223394 0.6822854 0.6049056 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 341.2805609995 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.020981 -0.002515 -0.002762 Ang= 2.44 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) = -0.989065990623E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9971 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 -0.000491397 -0.000695493 0.000467446 2 6 0.000525579 0.000240275 -0.000055924 3 6 -0.001696910 0.000551410 0.003149593 4 6 -0.000513077 -0.000674910 0.003663050 5 6 -0.000067117 -0.000227629 -0.000914485 6 6 0.000182928 0.000661907 -0.000680388 7 1 0.001716995 -0.003296051 0.001948713 8 1 0.000475359 -0.000014011 -0.000173114 9 1 -0.000511326 0.000042530 -0.000234105 10 6 0.005749143 -0.000330513 -0.002926223 11 6 -0.002793266 0.001550632 -0.001748693 12 1 -0.000318532 -0.000036303 0.000203658 13 1 0.000353031 -0.000257919 0.000223491 14 1 0.000569160 -0.000006253 -0.001428878 15 16 0.000883797 -0.007135443 0.006514342 16 8 0.001168474 0.001871585 -0.000885336 17 8 -0.002540004 0.007790569 -0.003720628 18 1 -0.001378419 -0.003368280 -0.000742443 19 1 -0.001314417 0.003333896 -0.002660077 ------------------------------------------------------------------- Cartesian Forces: Max 0.007790569 RMS 0.002372205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013621513 RMS 0.003157603 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 7.65D-04 DEPred=-1.65D-03 R=-4.64D-01 Trust test=-4.64D-01 RLast= 3.81D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59650. Iteration 1 RMS(Cart)= 0.03477890 RMS(Int)= 0.00131770 Iteration 2 RMS(Cart)= 0.00138909 RMS(Int)= 0.00002873 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00002867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65338 -0.00056 0.00110 0.00000 0.00110 2.65448 R2 2.63347 -0.00014 0.00138 0.00000 0.00138 2.63485 R3 2.05768 0.00034 0.00042 0.00000 0.00042 2.05810 R4 2.62959 0.00012 0.00184 0.00000 0.00184 2.63143 R5 2.05693 -0.00005 0.00057 0.00000 0.00057 2.05750 R6 2.68862 -0.00076 0.00347 0.00000 0.00347 2.69209 R7 2.82782 -0.00688 -0.00081 0.00000 -0.00081 2.82700 R8 2.62902 0.00085 0.00237 0.00000 0.00237 2.63139 R9 2.81733 0.00375 0.00621 0.00000 0.00621 2.82354 R10 2.65259 0.00022 0.00141 0.00000 0.00141 2.65400 R11 2.05726 -0.00018 0.00038 0.00000 0.00038 2.05764 R12 2.05816 0.00020 0.00029 0.00000 0.00029 2.05844 R13 2.10050 0.00137 -0.00322 0.00000 -0.00322 2.09729 R14 2.09628 -0.00297 0.00035 0.00000 0.00035 2.09663 R15 2.09140 0.00124 -0.00377 0.00000 -0.00377 2.08763 R16 3.36594 -0.00052 -0.00270 0.00000 -0.00270 3.36324 R17 2.10909 -0.00332 0.00167 0.00000 0.00167 2.11077 R18 2.73076 -0.00036 -0.01284 0.00000 -0.01284 2.71792 R19 2.73440 0.00115 -0.00358 0.00000 -0.00358 2.73082 A1 2.10350 -0.00073 -0.00040 0.00000 -0.00040 2.10310 A2 2.08119 0.00075 0.00101 0.00000 0.00102 2.08221 A3 2.09849 -0.00002 -0.00062 0.00000 -0.00061 2.09788 A4 2.08324 0.00057 0.00057 0.00000 0.00057 2.08382 A5 2.09293 0.00020 0.00040 0.00000 0.00041 2.09333 A6 2.10700 -0.00077 -0.00098 0.00000 -0.00097 2.10603 A7 2.09578 0.00110 0.00045 0.00000 0.00047 2.09624 A8 2.17188 -0.00150 0.00169 0.00000 0.00173 2.17361 A9 2.01545 0.00040 -0.00216 0.00000 -0.00212 2.01333 A10 2.09752 -0.00215 -0.00207 0.00000 -0.00207 2.09545 A11 2.00814 0.00804 0.00213 0.00000 0.00213 2.01027 A12 2.17720 -0.00594 -0.00001 0.00000 0.00000 2.17720 A13 2.08279 0.00151 0.00134 0.00000 0.00135 2.08414 A14 2.10644 -0.00108 -0.00111 0.00000 -0.00110 2.10534 A15 2.09395 -0.00042 -0.00026 0.00000 -0.00025 2.09370 A16 2.10351 -0.00030 0.00008 0.00000 0.00008 2.10359 A17 2.09877 -0.00028 -0.00087 0.00000 -0.00086 2.09791 A18 2.08090 0.00058 0.00078 0.00000 0.00078 2.08168 A19 1.94608 -0.00254 -0.00058 0.00000 -0.00058 1.94550 A20 1.95285 0.00230 -0.00243 0.00000 -0.00243 1.95042 A21 1.82173 -0.00025 -0.00372 0.00000 -0.00372 1.81801 A22 1.95950 -0.00153 0.00381 0.00000 0.00387 1.96338 A23 1.82422 0.01362 0.00344 0.00000 0.00350 1.82771 A24 1.94333 -0.00682 -0.00183 0.00000 -0.00180 1.94152 A25 1.95776 -0.00400 0.01364 0.00000 0.01367 1.97143 A26 1.80165 0.00233 -0.00032 0.00000 -0.00036 1.80129 A27 1.98201 -0.00449 -0.01920 0.00000 -0.01921 1.96280 A28 1.91912 -0.00429 -0.00985 0.00000 -0.00976 1.90936 A29 1.94559 -0.00942 -0.01024 0.00000 -0.01014 1.93545 A30 2.08553 0.00268 -0.00572 0.00000 -0.00556 2.07997 D1 0.00360 0.00025 -0.00195 0.00000 -0.00195 0.00165 D2 -3.13228 -0.00046 -0.00968 0.00000 -0.00967 3.14124 D3 -3.13996 0.00036 0.00169 0.00000 0.00169 -3.13828 D4 0.00734 -0.00035 -0.00604 0.00000 -0.00603 0.00131 D5 0.00055 0.00032 0.00308 0.00000 0.00307 0.00363 D6 -3.13851 -0.00020 -0.00196 0.00000 -0.00196 -3.14047 D7 -3.13905 0.00022 -0.00060 0.00000 -0.00060 -3.13965 D8 0.00508 -0.00031 -0.00563 0.00000 -0.00564 -0.00056 D9 -0.00188 -0.00082 -0.00475 0.00000 -0.00475 -0.00663 D10 -3.12955 -0.00087 -0.02301 0.00000 -0.02300 3.13064 D11 3.13395 -0.00011 0.00304 0.00000 0.00304 3.13698 D12 0.00628 -0.00015 -0.01523 0.00000 -0.01521 -0.00893 D13 -0.00400 0.00084 0.01046 0.00000 0.01046 0.00646 D14 -3.11958 0.00266 0.00787 0.00000 0.00787 -3.11171 D15 3.12486 0.00087 0.02711 0.00000 0.02713 -3.13119 D16 0.00929 0.00269 0.02452 0.00000 0.02453 0.03382 D17 -0.96016 0.00364 0.10335 0.00000 0.10336 -0.85680 D18 1.07283 0.00316 0.09678 0.00000 0.09678 1.16961 D19 2.19479 0.00359 0.08587 0.00000 0.08587 2.28065 D20 -2.05541 0.00311 0.07930 0.00000 0.07929 -1.97612 D21 0.00810 -0.00026 -0.00930 0.00000 -0.00930 -0.00120 D22 -3.13882 0.00033 0.00075 0.00000 0.00075 -3.13807 D23 3.12101 -0.00204 -0.00642 0.00000 -0.00641 3.11460 D24 -0.02591 -0.00145 0.00363 0.00000 0.00364 -0.02227 D25 -2.30604 -0.00371 -0.04380 0.00000 -0.04379 -2.34983 D26 -0.17980 -0.00068 -0.02258 0.00000 -0.02259 -0.20238 D27 1.96683 -0.00132 -0.04461 0.00000 -0.04461 1.92221 D28 0.86293 -0.00187 -0.04650 0.00000 -0.04649 0.81643 D29 2.98917 0.00116 -0.02528 0.00000 -0.02529 2.96388 D30 -1.14739 0.00051 -0.04732 0.00000 -0.04732 -1.19471 D31 -0.00642 -0.00032 0.00262 0.00000 0.00262 -0.00380 D32 3.13266 0.00020 0.00761 0.00000 0.00761 3.14027 D33 3.14046 -0.00091 -0.00736 0.00000 -0.00736 3.13310 D34 -0.00364 -0.00039 -0.00237 0.00000 -0.00237 -0.00602 D35 2.27141 -0.00084 -0.01945 0.00000 -0.01940 2.25201 D36 -1.65760 -0.00953 -0.04461 0.00000 -0.04463 -1.70223 D37 -1.88438 0.00380 -0.00455 0.00000 -0.00455 -1.88894 D38 0.46979 -0.00489 -0.02970 0.00000 -0.02978 0.44001 D39 0.15011 0.00099 -0.00875 0.00000 -0.00868 0.14143 D40 2.50429 -0.00769 -0.03390 0.00000 -0.03391 2.47038 Item Value Threshold Converged? Maximum Force 0.013622 0.000450 NO RMS Force 0.003158 0.000300 NO Maximum Displacement 0.134933 0.001800 NO RMS Displacement 0.034644 0.001200 NO Predicted change in Energy=-6.499850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.816218 -1.028489 0.185366 2 6 0 1.528343 -1.336836 0.653820 3 6 0 0.502333 -0.409211 0.493061 4 6 0 0.762990 0.843084 -0.134057 5 6 0 2.043184 1.139367 -0.594809 6 6 0 3.069957 0.194778 -0.433758 7 1 0 -1.300258 -1.603381 0.591403 8 1 0 3.616853 -1.756372 0.309091 9 1 0 1.340310 -2.294934 1.135625 10 6 0 -0.910884 -0.622524 0.934978 11 6 0 -0.406277 1.769921 -0.213354 12 1 0 2.253450 2.094963 -1.072544 13 1 0 4.070258 0.428437 -0.796158 14 1 0 -0.509901 2.235267 -1.209917 15 16 0 -1.808034 0.768871 0.234400 16 8 0 -2.561219 1.434409 1.263172 17 8 0 -2.495140 0.288327 -0.942563 18 1 0 -0.274104 2.647110 0.465389 19 1 0 -0.993301 -0.669814 2.040390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404688 0.000000 3 C 2.415004 1.392490 0.000000 4 C 2.796527 2.441018 1.424592 0.000000 5 C 2.430196 2.820588 2.440446 1.392470 0.000000 6 C 1.394303 2.430070 2.795798 2.414999 1.404439 7 H 4.176211 2.841818 2.164497 3.281535 4.484235 8 H 1.089100 2.157944 3.398371 3.885626 3.417422 9 H 2.164527 1.088781 2.161260 3.434028 3.909329 10 C 3.823351 2.557170 1.495987 2.468339 3.764442 11 C 4.286554 3.761209 2.464389 1.494155 2.557922 12 H 3.413941 3.909394 3.433427 2.160887 1.088856 13 H 2.158388 3.417595 3.885078 3.398284 2.157543 14 H 4.864359 4.515294 3.304243 2.171613 2.845628 15 S 4.961513 3.967535 2.606258 2.598352 3.956859 16 O 6.012018 4.977513 3.657507 3.654077 4.973899 17 O 5.587195 4.623636 3.395942 3.402476 4.630505 18 H 4.810252 4.376774 3.153525 2.165504 2.960934 19 H 4.252316 2.954011 2.167731 3.178307 4.408814 6 7 8 9 10 6 C 0.000000 7 H 4.835608 0.000000 8 H 2.158219 4.927585 0.000000 9 H 3.413694 2.783348 2.481100 0.000000 10 C 4.288183 1.109836 4.709326 2.811599 0.000000 11 C 3.822807 3.581341 5.375246 4.625296 2.701313 12 H 2.164586 5.392153 4.312837 4.998103 4.629028 13 H 1.089281 5.907288 2.490089 4.312905 5.377093 14 H 4.193018 4.313310 5.938912 5.426562 3.595600 15 S 4.956896 2.452115 5.984299 4.484550 1.797685 16 O 6.010524 3.357003 7.018542 5.398723 2.657498 17 O 5.589090 2.712813 6.565355 5.069791 2.620053 18 H 4.243247 4.374419 5.878319 5.242075 3.364002 19 H 4.835182 1.750809 5.042968 2.984185 1.109488 11 12 13 14 15 11 C 0.000000 12 H 2.813896 0.000000 13 H 4.709417 2.480824 0.000000 14 H 1.104727 2.770319 4.941021 0.000000 15 S 1.779749 4.467917 5.977647 2.433417 0.000000 16 O 2.633719 5.391934 7.016360 3.311412 1.438264 17 O 2.662746 5.082316 6.568524 2.793426 1.445087 18 H 1.116970 3.009757 5.038600 1.741225 2.435996 19 H 3.372872 5.279748 5.906927 4.386076 2.448511 16 17 18 19 16 O 0.000000 17 O 2.486592 0.000000 18 H 2.708874 3.532589 0.000000 19 H 2.736821 3.474415 3.741638 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 3.105106 0.696276 0.045025 2 6 0 1.897962 1.409566 -0.039652 3 6 0 0.694392 0.711683 -0.098025 4 6 0 0.692750 -0.712793 -0.079969 5 6 0 1.894784 -1.410684 0.003895 6 6 0 3.103122 -0.697824 0.068700 7 1 0 -0.773365 2.145088 0.591967 8 1 0 4.045381 1.243677 0.093743 9 1 0 1.910104 2.498138 -0.057165 10 6 0 -0.654928 1.352924 -0.176268 11 6 0 -0.655193 -1.348365 -0.187667 12 1 0 1.904481 -2.499440 0.015069 13 1 0 4.042008 -1.246059 0.135508 14 1 0 -0.795403 -2.167850 0.539799 15 16 0 -1.805818 -0.010436 0.043671 16 8 0 -2.767616 -0.017242 -1.025675 17 8 0 -2.272457 0.037464 1.410503 18 1 0 -0.785054 -1.857243 -1.173467 19 1 0 -0.802451 1.884196 -1.139050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5184721 0.6789927 0.6026060 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 340.9675617392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008489 -0.001002 -0.001151 Ang= 0.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.012493 0.001513 0.001610 Ang= -1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100255535528 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9971 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 -0.001054484 -0.000083157 0.000271115 2 6 0.000049194 0.000843536 -0.000812085 3 6 -0.002261741 0.001831530 0.000557794 4 6 -0.000866476 -0.000709177 0.003482319 5 6 -0.000662849 -0.000359333 0.000488534 6 6 -0.000600530 0.000563735 -0.000087127 7 1 -0.000572145 0.001768496 -0.000248837 8 1 0.000284513 0.000111683 -0.000067874 9 1 -0.000340975 0.000338682 -0.000128219 10 6 0.002828910 0.005209056 -0.002404320 11 6 0.000786353 -0.000028817 0.000536121 12 1 -0.000387634 -0.000290771 0.000001748 13 1 0.000116785 -0.000290803 0.000032607 14 1 0.000111030 -0.000382324 -0.001941926 15 16 0.006658091 -0.013412649 -0.000476973 16 8 -0.002852547 0.003946302 0.005037622 17 8 -0.000710923 0.003561020 -0.001594678 18 1 -0.000454890 -0.002983181 -0.001346600 19 1 -0.000069682 0.000366171 -0.001299219 ------------------------------------------------------------------- Cartesian Forces: Max 0.013412649 RMS 0.002575837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017811747 RMS 0.003988845 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 14 ITU= 0 -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.01195 0.01508 0.01730 0.02077 Eigenvalues --- 0.02080 0.02094 0.02118 0.02120 0.02133 Eigenvalues --- 0.03661 0.05308 0.05871 0.06752 0.07898 Eigenvalues --- 0.08698 0.11126 0.15734 0.15998 0.16000 Eigenvalues --- 0.16000 0.16177 0.16429 0.17317 0.21538 Eigenvalues --- 0.22000 0.22600 0.24080 0.24634 0.26477 Eigenvalues --- 0.30915 0.31665 0.32352 0.32743 0.33068 Eigenvalues --- 0.34479 0.34864 0.34925 0.34991 0.35001 Eigenvalues --- 0.38501 0.40559 0.41602 0.43552 0.45015 Eigenvalues --- 0.45791 0.45893 0.48545 0.60670 0.90429 Eigenvalues --- 3.38269 RFO step: Lambda=-2.15609648D-03 EMin= 4.09166572D-03 Quartic linear search produced a step of -0.00173. Iteration 1 RMS(Cart)= 0.04060345 RMS(Int)= 0.00156735 Iteration 2 RMS(Cart)= 0.00163002 RMS(Int)= 0.00021256 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00021256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65448 0.00030 0.00000 -0.00377 -0.00377 2.65071 R2 2.63485 0.00163 0.00000 -0.00158 -0.00158 2.63327 R3 2.05810 0.00013 0.00000 -0.00012 -0.00012 2.05798 R4 2.63143 -0.00225 0.00000 -0.00591 -0.00591 2.62552 R5 2.05750 -0.00030 0.00000 -0.00167 -0.00167 2.05583 R6 2.69209 -0.01238 0.00000 -0.01071 -0.01070 2.68138 R7 2.82700 -0.00428 0.00000 -0.00906 -0.00906 2.81795 R8 2.63139 -0.00270 0.00000 -0.00591 -0.00590 2.62549 R9 2.82354 -0.00855 0.00001 -0.01333 -0.01332 2.81022 R10 2.65400 0.00004 0.00000 -0.00346 -0.00346 2.65055 R11 2.05764 -0.00033 0.00000 -0.00163 -0.00163 2.05601 R12 2.05844 0.00003 0.00000 -0.00024 -0.00024 2.05820 R13 2.09729 -0.00129 0.00000 0.00251 0.00251 2.09980 R14 2.09663 -0.00130 0.00000 0.00022 0.00022 2.09685 R15 2.08763 0.00158 0.00000 0.00811 0.00810 2.09574 R16 3.36324 0.00163 0.00000 0.00557 0.00557 3.36880 R17 2.11077 -0.00321 0.00000 -0.01368 -0.01368 2.09709 R18 2.71792 0.00692 -0.00002 0.02209 0.02207 2.74000 R19 2.73082 0.00045 0.00000 0.00287 0.00286 2.73368 A1 2.10310 -0.00005 0.00000 0.00026 0.00026 2.10336 A2 2.08221 0.00031 0.00000 0.00135 0.00136 2.08356 A3 2.09788 -0.00027 0.00000 -0.00161 -0.00161 2.09627 A4 2.08382 -0.00259 0.00000 -0.00239 -0.00239 2.08143 A5 2.09333 0.00170 0.00000 0.00334 0.00334 2.09667 A6 2.10603 0.00089 0.00000 -0.00095 -0.00096 2.10508 A7 2.09624 0.00196 0.00000 0.00208 0.00207 2.09831 A8 2.17361 0.01061 0.00000 0.00285 0.00282 2.17643 A9 2.01333 -0.01256 0.00000 -0.00488 -0.00492 2.00841 A10 2.09545 0.00476 0.00000 0.00300 0.00301 2.09846 A11 2.01027 -0.01781 0.00000 -0.00582 -0.00582 2.00445 A12 2.17720 0.01306 0.00000 0.00290 0.00289 2.18009 A13 2.08414 -0.00352 0.00000 -0.00273 -0.00274 2.08140 A14 2.10534 0.00146 0.00000 -0.00057 -0.00060 2.10474 A15 2.09370 0.00206 0.00000 0.00335 0.00333 2.09702 A16 2.10359 -0.00056 0.00000 -0.00019 -0.00019 2.10340 A17 2.09791 -0.00004 0.00000 -0.00164 -0.00165 2.09626 A18 2.08168 0.00060 0.00000 0.00185 0.00184 2.08352 A19 1.94550 0.00160 0.00000 -0.00543 -0.00546 1.94004 A20 1.95042 0.00031 0.00000 -0.00736 -0.00739 1.94303 A21 1.81801 0.00011 0.00000 -0.00529 -0.00536 1.81265 A22 1.96338 0.00453 0.00000 -0.00809 -0.00810 1.95528 A23 1.82771 -0.01154 0.00000 0.00216 0.00215 1.82987 A24 1.94152 0.00193 0.00000 -0.00028 -0.00028 1.94124 A25 1.97143 0.00371 0.00002 -0.00588 -0.00588 1.96554 A26 1.80129 -0.00075 0.00000 0.01138 0.01140 1.81269 A27 1.96280 0.00285 -0.00002 0.00027 0.00025 1.96306 A28 1.90936 -0.00187 -0.00001 -0.01923 -0.02004 1.88932 A29 1.93545 -0.00485 -0.00001 -0.02707 -0.02787 1.90758 A30 2.07997 0.00163 -0.00001 -0.01791 -0.01931 2.06065 D1 0.00165 -0.00009 0.00000 -0.00145 -0.00145 0.00020 D2 3.14124 -0.00005 -0.00001 0.00461 0.00461 -3.13734 D3 -3.13828 -0.00007 0.00000 -0.00193 -0.00192 -3.14020 D4 0.00131 -0.00003 -0.00001 0.00413 0.00414 0.00545 D5 0.00363 -0.00003 0.00000 0.00017 0.00018 0.00381 D6 -3.14047 0.00008 0.00000 0.00736 0.00735 -3.13312 D7 -3.13965 -0.00006 0.00000 0.00066 0.00066 -3.13898 D8 -0.00056 0.00005 -0.00001 0.00784 0.00783 0.00728 D9 -0.00663 0.00020 -0.00001 0.00307 0.00306 -0.00357 D10 3.13064 -0.00009 -0.00003 0.01595 0.01595 -3.13660 D11 3.13698 0.00015 0.00000 -0.00304 -0.00304 3.13394 D12 -0.00893 -0.00014 -0.00002 0.00984 0.00985 0.00092 D13 0.00646 -0.00017 0.00001 -0.00346 -0.00345 0.00301 D14 -3.11171 -0.00073 0.00001 -0.00703 -0.00701 -3.11872 D15 -3.13119 0.00004 0.00003 -0.01522 -0.01517 3.13682 D16 0.03382 -0.00052 0.00003 -0.01878 -0.01873 0.01509 D17 -0.85680 -0.00095 0.00012 -0.02422 -0.02411 -0.88092 D18 1.16961 0.00040 0.00011 -0.03894 -0.03880 1.13082 D19 2.28065 -0.00120 0.00010 -0.01187 -0.01180 2.26885 D20 -1.97612 0.00015 0.00009 -0.02660 -0.02648 -2.00260 D21 -0.00120 0.00007 -0.00001 0.00218 0.00217 0.00097 D22 -3.13807 -0.00010 0.00000 -0.01041 -0.01040 3.13472 D23 3.11460 0.00023 -0.00001 0.00599 0.00599 3.12059 D24 -0.02227 0.00006 0.00000 -0.00661 -0.00658 -0.02885 D25 -2.34983 0.00155 -0.00005 0.04711 0.04705 -2.30278 D26 -0.20238 0.00107 -0.00003 0.03661 0.03658 -0.16580 D27 1.92221 -0.00158 -0.00005 0.03812 0.03807 1.96028 D28 0.81643 0.00112 -0.00005 0.04337 0.04330 0.85974 D29 2.96388 0.00064 -0.00003 0.03286 0.03284 2.99672 D30 -1.19471 -0.00201 -0.00006 0.03437 0.03432 -1.16038 D31 -0.00380 0.00004 0.00000 -0.00055 -0.00055 -0.00436 D32 3.14027 -0.00007 0.00001 -0.00767 -0.00767 3.13260 D33 3.13310 0.00021 -0.00001 0.01194 0.01195 -3.13814 D34 -0.00602 0.00010 0.00000 0.00483 0.00484 -0.00118 D35 2.25201 -0.00087 -0.00002 -0.06240 -0.06279 2.18922 D36 -1.70223 -0.00436 -0.00005 -0.12628 -0.12597 -1.82820 D37 -1.88894 -0.00088 -0.00001 -0.07436 -0.07473 -1.96366 D38 0.44001 -0.00436 -0.00003 -0.13824 -0.13791 0.30210 D39 0.14143 0.00258 -0.00001 -0.06359 -0.06397 0.07747 D40 2.47038 -0.00091 -0.00004 -0.12747 -0.12715 2.34323 Item Value Threshold Converged? Maximum Force 0.017812 0.000450 NO RMS Force 0.003989 0.000300 NO Maximum Displacement 0.184715 0.001800 NO RMS Displacement 0.040979 0.001200 NO Predicted change in Energy=-1.153127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.816744 -1.020489 0.200503 2 6 0 1.526360 -1.335572 0.651258 3 6 0 0.502818 -0.411809 0.479916 4 6 0 0.764354 0.837174 -0.140564 5 6 0 2.044870 1.143404 -0.584174 6 6 0 3.072613 0.204486 -0.412449 7 1 0 -1.301470 -1.592052 0.557019 8 1 0 3.620240 -1.743635 0.332616 9 1 0 1.334435 -2.292165 1.132525 10 6 0 -0.908026 -0.617197 0.916943 11 6 0 -0.409081 1.745793 -0.235131 12 1 0 2.250588 2.096723 -1.066450 13 1 0 4.075344 0.439076 -0.767069 14 1 0 -0.524683 2.171389 -1.252687 15 16 0 -1.801845 0.745250 0.251819 16 8 0 -2.490692 1.421605 1.333655 17 8 0 -2.566300 0.386074 -0.922599 18 1 0 -0.280056 2.637405 0.412850 19 1 0 -0.981436 -0.692487 2.021555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402694 0.000000 3 C 2.408903 1.389365 0.000000 4 C 2.789183 2.434843 1.418927 0.000000 5 C 2.427744 2.817884 2.434933 1.389348 0.000000 6 C 1.393464 2.427788 2.789262 2.408791 1.402610 7 H 4.172945 2.841000 2.157400 3.264260 4.470238 8 H 1.089037 2.156938 3.393196 3.878217 3.414278 9 H 2.164040 1.087899 2.157134 3.426152 3.905754 10 C 3.814426 2.552036 1.491194 2.455681 3.751355 11 C 4.271772 3.745187 2.449101 1.487104 2.550799 12 H 3.412141 3.905852 3.426175 2.156993 1.087992 13 H 2.156524 3.414432 3.878391 3.393176 2.156932 14 H 4.844066 4.486710 3.275757 2.162999 2.847150 15 S 4.944879 3.945417 2.588877 2.597651 3.956593 16 O 5.951196 4.919797 3.612670 3.620802 4.932219 17 O 5.675996 4.710728 3.467441 3.450844 4.685186 18 H 4.797441 4.370872 3.148824 2.153576 2.937920 19 H 4.224924 2.929217 2.158343 3.172130 4.395321 6 7 8 9 10 6 C 0.000000 7 H 4.827009 0.000000 8 H 2.156431 4.929154 0.000000 9 H 3.411961 2.787357 2.483072 0.000000 10 C 4.276440 1.111164 4.702712 2.807245 0.000000 11 C 3.811727 3.544724 5.360399 4.606022 2.675806 12 H 2.164256 5.372134 4.310648 4.993713 4.612597 13 H 1.089154 5.898204 2.486092 4.310536 5.365220 14 H 4.185122 4.247579 5.917854 5.391556 3.553936 15 S 4.949143 2.409668 5.966581 4.453963 1.759989 16 O 5.956562 3.331597 6.954446 5.335179 2.614420 17 O 5.664854 2.775257 6.662170 5.158704 2.672141 18 H 4.223814 4.353433 5.866196 5.236905 3.352743 19 H 4.812926 1.748286 5.013268 2.951711 1.109606 11 12 13 14 15 11 C 0.000000 12 H 2.808573 0.000000 13 H 4.701120 2.483376 0.000000 14 H 1.109016 2.782515 4.939330 0.000000 15 S 1.782694 4.470629 5.972706 2.434863 0.000000 16 O 2.626651 5.356867 6.963565 3.334147 1.449944 17 O 2.641030 5.113650 6.643676 2.732125 1.446602 18 H 1.109730 2.980742 5.019399 1.746719 2.433521 19 H 3.371266 5.268913 5.884546 4.373908 2.423247 16 17 18 19 16 O 0.000000 17 O 2.483691 0.000000 18 H 2.685696 3.475461 0.000000 19 H 2.687089 3.513279 3.764047 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 3.101909 0.696367 0.052522 2 6 0 1.894566 1.408291 -0.002596 3 6 0 0.695816 0.708530 -0.063162 4 6 0 0.696747 -0.710360 -0.073392 5 6 0 1.896124 -1.409543 -0.019313 6 6 0 3.102515 -0.697084 0.046525 7 1 0 -0.777549 2.107537 0.662336 8 1 0 4.042637 1.242854 0.101361 9 1 0 1.901548 2.496166 -0.001564 10 6 0 -0.653296 1.340096 -0.131566 11 6 0 -0.649075 -1.335414 -0.171117 12 1 0 1.903354 -2.497511 -0.020390 13 1 0 4.043458 -1.243235 0.097515 14 1 0 -0.789918 -2.139223 0.579864 15 16 0 -1.795470 0.012675 0.044366 16 8 0 -2.700124 0.024944 -1.088678 17 8 0 -2.367536 -0.053768 1.371386 18 1 0 -0.781671 -1.853757 -1.143351 19 1 0 -0.784899 1.909662 -1.074700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5344580 0.6795214 0.6038654 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 341.3633994029 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.011900 0.004193 -0.000235 Ang= -1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100447785344 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9971 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 0.000811307 -0.001240463 0.000254083 2 6 0.001034506 -0.001738545 0.000640393 3 6 -0.000330388 0.000654773 0.001588406 4 6 -0.000493910 0.000908433 0.002235699 5 6 0.001664335 0.000543348 -0.001651030 6 6 0.001171011 0.000455570 -0.000933822 7 1 0.000089188 -0.000967848 0.000771577 8 1 0.000353739 -0.000109707 -0.000018509 9 1 -0.000111496 -0.000400879 -0.000001713 10 6 0.000990612 -0.010267730 -0.003621941 11 6 -0.000655428 -0.000153281 -0.003873724 12 1 0.000071065 0.000452110 0.000135097 13 1 0.000412619 0.000014459 0.000197114 14 1 -0.000343119 -0.000092575 -0.000040732 15 16 -0.005018714 0.016554376 0.002171826 16 8 -0.000357991 -0.001694267 -0.000171102 17 8 0.002118833 -0.003919425 0.001340738 18 1 -0.000816325 0.000162410 0.000300691 19 1 -0.000589845 0.000839243 0.000676950 ------------------------------------------------------------------- Cartesian Forces: Max 0.016554376 RMS 0.002939321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022408460 RMS 0.004932723 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 14 15 DE= -1.92D-04 DEPred=-1.15D-03 R= 1.67D-01 Trust test= 1.67D-01 RLast= 2.86D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.01170 0.01497 0.01718 0.02077 Eigenvalues --- 0.02088 0.02095 0.02118 0.02120 0.02133 Eigenvalues --- 0.03996 0.05415 0.06079 0.06861 0.08622 Eigenvalues --- 0.09426 0.11117 0.15814 0.15999 0.16000 Eigenvalues --- 0.16000 0.16290 0.16598 0.17388 0.21541 Eigenvalues --- 0.21999 0.22612 0.24081 0.24658 0.27637 Eigenvalues --- 0.30805 0.31663 0.32314 0.33059 0.33162 Eigenvalues --- 0.34861 0.34911 0.34990 0.34998 0.36817 Eigenvalues --- 0.38579 0.41028 0.41623 0.44187 0.45630 Eigenvalues --- 0.45791 0.47465 0.50325 0.65253 0.91419 Eigenvalues --- 4.27523 RFO step: Lambda=-7.51183512D-04 EMin= 3.60761040D-03 Quartic linear search produced a step of -0.45068. Iteration 1 RMS(Cart)= 0.04614225 RMS(Int)= 0.00087897 Iteration 2 RMS(Cart)= 0.00138672 RMS(Int)= 0.00008840 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00008840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65071 0.00002 0.00170 0.00007 0.00176 2.65247 R2 2.63327 -0.00066 0.00071 0.00081 0.00152 2.63478 R3 2.05798 0.00033 0.00005 0.00043 0.00049 2.05847 R4 2.62552 0.00396 0.00266 0.00152 0.00418 2.62970 R5 2.05583 0.00037 0.00075 -0.00018 0.00057 2.05640 R6 2.68138 0.01202 0.00482 -0.00254 0.00229 2.68367 R7 2.81795 0.00033 0.00408 -0.00702 -0.00294 2.81501 R8 2.62549 0.00478 0.00266 0.00186 0.00452 2.63001 R9 2.81022 0.01065 0.00601 -0.00026 0.00575 2.81597 R10 2.65055 0.00076 0.00156 0.00024 0.00180 2.65234 R11 2.05601 0.00035 0.00074 -0.00015 0.00058 2.05659 R12 2.05820 0.00032 0.00011 0.00034 0.00044 2.05865 R13 2.09980 0.00057 -0.00113 0.00127 0.00014 2.09993 R14 2.09685 0.00066 -0.00010 -0.00057 -0.00067 2.09618 R15 2.09574 0.00004 -0.00365 0.00555 0.00190 2.09764 R16 3.36880 -0.00268 -0.00251 -0.00411 -0.00662 3.36219 R17 2.09709 0.00021 0.00617 -0.00578 0.00038 2.09747 R18 2.74000 -0.00075 -0.00995 0.00748 -0.00247 2.73752 R19 2.73368 -0.00124 -0.00129 0.00193 0.00064 2.73432 A1 2.10336 -0.00039 -0.00012 -0.00062 -0.00074 2.10261 A2 2.08356 0.00037 -0.00061 0.00099 0.00038 2.08394 A3 2.09627 0.00002 0.00073 -0.00037 0.00036 2.09663 A4 2.08143 0.00308 0.00108 0.00079 0.00187 2.08330 A5 2.09667 -0.00153 -0.00150 0.00037 -0.00113 2.09554 A6 2.10508 -0.00155 0.00043 -0.00117 -0.00073 2.10434 A7 2.09831 -0.00151 -0.00093 0.00021 -0.00071 2.09761 A8 2.17643 -0.01135 -0.00127 -0.00303 -0.00430 2.17212 A9 2.00841 0.01288 0.00222 0.00283 0.00504 2.01345 A10 2.09846 -0.00595 -0.00136 -0.00081 -0.00221 2.09625 A11 2.00445 0.02241 0.00263 0.00955 0.01210 2.01654 A12 2.18009 -0.01645 -0.00130 -0.00832 -0.00970 2.17039 A13 2.08140 0.00447 0.00124 0.00122 0.00247 2.08387 A14 2.10474 -0.00230 0.00027 -0.00114 -0.00087 2.10387 A15 2.09702 -0.00216 -0.00150 -0.00011 -0.00160 2.09542 A16 2.10340 0.00029 0.00009 -0.00077 -0.00069 2.10271 A17 2.09626 -0.00033 0.00074 -0.00041 0.00034 2.09660 A18 2.08352 0.00004 -0.00083 0.00116 0.00034 2.08386 A19 1.94004 0.00001 0.00246 0.00196 0.00442 1.94446 A20 1.94303 0.00076 0.00333 0.00093 0.00426 1.94729 A21 1.81265 -0.00030 0.00242 0.00168 0.00410 1.81675 A22 1.95528 -0.00675 0.00365 -0.00653 -0.00286 1.95241 A23 1.82987 0.01753 -0.00097 0.01309 0.01212 1.84199 A24 1.94124 -0.00304 0.00013 -0.00120 -0.00107 1.94017 A25 1.96554 -0.00178 0.00265 -0.00735 -0.00469 1.96085 A26 1.81269 0.00222 -0.00514 0.00431 -0.00085 1.81184 A27 1.96306 -0.00923 -0.00011 -0.00313 -0.00326 1.95979 A28 1.88932 0.00373 0.00903 -0.00372 0.00563 1.89496 A29 1.90758 0.00346 0.01256 -0.00733 0.00555 1.91313 A30 2.06065 -0.00063 0.00870 -0.00300 0.00625 2.06690 D1 0.00020 -0.00044 0.00065 -0.00380 -0.00313 -0.00293 D2 -3.13734 -0.00141 -0.00208 -0.00198 -0.00407 -3.14140 D3 -3.14020 0.00023 0.00087 -0.00284 -0.00195 3.14103 D4 0.00545 -0.00073 -0.00186 -0.00102 -0.00289 0.00255 D5 0.00381 0.00057 -0.00008 -0.00062 -0.00069 0.00312 D6 -3.13312 0.00032 -0.00331 0.00443 0.00111 -3.13201 D7 -3.13898 -0.00011 -0.00030 -0.00158 -0.00187 -3.14085 D8 0.00728 -0.00036 -0.00353 0.00347 -0.00007 0.00720 D9 -0.00357 -0.00073 -0.00138 0.00383 0.00243 -0.00114 D10 -3.13660 -0.00300 -0.00719 0.00183 -0.00539 3.14120 D11 3.13394 0.00024 0.00137 0.00201 0.00337 3.13732 D12 0.00092 -0.00203 -0.00444 0.00001 -0.00445 -0.00353 D13 0.00301 0.00180 0.00155 0.00051 0.00208 0.00508 D14 -3.11872 0.00131 0.00316 -0.02148 -0.01844 -3.13717 D15 3.13682 0.00375 0.00684 0.00230 0.00917 -3.13719 D16 0.01509 0.00326 0.00844 -0.01969 -0.01135 0.00374 D17 -0.88092 0.00201 0.01087 -0.06219 -0.05132 -0.93224 D18 1.13082 0.00210 0.01748 -0.05834 -0.04085 1.08997 D19 2.26885 -0.00010 0.00532 -0.06409 -0.05878 2.21007 D20 -2.00260 -0.00001 0.01194 -0.06024 -0.04831 -2.05091 D21 0.00097 -0.00167 -0.00098 -0.00489 -0.00586 -0.00489 D22 3.13472 -0.00063 0.00469 -0.00996 -0.00524 3.12948 D23 3.12059 -0.00064 -0.00270 0.01967 0.01684 3.13743 D24 -0.02885 0.00039 0.00297 0.01460 0.01746 -0.01140 D25 -2.30278 0.00083 -0.02121 0.08260 0.06141 -2.24138 D26 -0.16580 0.00616 -0.01649 0.07838 0.06189 -0.10390 D27 1.96028 0.00423 -0.01716 0.08207 0.06493 2.02521 D28 0.85974 0.00015 -0.01952 0.05931 0.03979 0.89953 D29 2.99672 0.00547 -0.01480 0.05510 0.04028 3.03700 D30 -1.16038 0.00354 -0.01547 0.05879 0.04332 -1.11707 D31 -0.00436 0.00049 0.00025 0.00496 0.00519 0.00083 D32 3.13260 0.00074 0.00346 -0.00006 0.00340 3.13601 D33 -3.13814 -0.00054 -0.00539 0.01001 0.00457 -3.13357 D34 -0.00118 -0.00029 -0.00218 0.00499 0.00279 0.00161 D35 2.18922 -0.00053 0.02830 -0.08993 -0.06148 2.12774 D36 -1.82820 0.00389 0.05677 -0.10178 -0.04514 -1.87334 D37 -1.96366 0.00170 0.03368 -0.09354 -0.05973 -2.02339 D38 0.30210 0.00612 0.06215 -0.10539 -0.04339 0.25872 D39 0.07747 -0.00293 0.02883 -0.09513 -0.06615 0.01132 D40 2.34323 0.00148 0.05730 -0.10698 -0.04980 2.29343 Item Value Threshold Converged? Maximum Force 0.022408 0.000450 NO RMS Force 0.004933 0.000300 NO Maximum Displacement 0.158040 0.001800 NO RMS Displacement 0.046070 0.001200 NO Predicted change in Energy=-8.111568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.826960 -1.015246 0.214927 2 6 0 1.533922 -1.339634 0.654234 3 6 0 0.503517 -0.420687 0.480185 4 6 0 0.761252 0.833023 -0.135104 5 6 0 2.045119 1.145336 -0.572242 6 6 0 3.079451 0.213554 -0.393579 7 1 0 -1.307550 -1.596426 0.486947 8 1 0 3.634095 -1.733916 0.351344 9 1 0 1.344305 -2.300523 1.128491 10 6 0 -0.907228 -0.646479 0.901905 11 6 0 -0.414597 1.739302 -0.263843 12 1 0 2.248250 2.099416 -1.054804 13 1 0 4.083293 0.455897 -0.740482 14 1 0 -0.538135 2.111215 -1.302384 15 16 0 -1.813326 0.786061 0.284260 16 8 0 -2.441210 1.481462 1.389123 17 8 0 -2.629517 0.422679 -0.853906 18 1 0 -0.275126 2.664056 0.333925 19 1 0 -0.988697 -0.776119 2.000538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403626 0.000000 3 C 2.412934 1.391579 0.000000 4 C 2.793881 2.437316 1.420139 0.000000 5 C 2.428791 2.817913 2.436507 1.391741 0.000000 6 C 1.394268 2.428779 2.793057 2.413421 1.403560 7 H 4.184010 2.857952 2.159253 3.251017 4.458646 8 H 1.089295 2.158223 3.397307 3.883174 3.415838 9 H 2.164441 1.088202 2.158937 3.428664 3.906095 10 C 3.814720 2.549709 1.489641 2.459296 3.755004 11 C 4.280706 3.757584 2.462125 1.490146 2.549139 12 H 3.412951 3.906166 3.428003 2.158880 1.088300 13 H 2.157646 3.415911 3.882425 3.397743 2.158190 14 H 4.837443 4.475503 3.266974 2.164423 2.852934 15 S 4.978129 3.982402 2.619616 2.608932 3.968661 16 O 5.946924 4.929535 3.621568 3.605482 4.907859 17 O 5.743098 4.765968 3.508128 3.490325 4.738542 18 H 4.813976 4.405086 3.184857 2.155632 2.917394 19 H 4.219577 2.914394 2.159747 3.195720 4.417603 6 7 8 9 10 6 C 0.000000 7 H 4.826711 0.000000 8 H 2.157587 4.945417 0.000000 9 H 3.412919 2.817741 2.483574 0.000000 10 C 4.279199 1.111237 4.702047 2.802963 0.000000 11 C 3.814854 3.533855 5.369693 4.620878 2.700667 12 H 2.164390 5.355367 4.311873 4.994332 4.617974 13 H 1.089389 5.897440 2.487799 4.311956 5.368236 14 H 4.184970 4.188115 5.909937 5.377376 3.549647 15 S 4.972575 2.444000 6.002431 4.495594 1.804070 16 O 5.938293 3.401838 6.951617 5.357375 2.668074 17 O 5.731313 2.760845 6.733228 5.209317 2.681837 18 H 4.217512 4.386459 5.884256 5.282134 3.417864 19 H 4.822974 1.750866 5.000742 2.920132 1.109252 11 12 13 14 15 11 C 0.000000 12 H 2.801081 0.000000 13 H 4.701630 2.483411 0.000000 14 H 1.110022 2.797388 4.940993 0.000000 15 S 1.779193 4.473745 5.994099 2.428906 0.000000 16 O 2.627915 5.324067 6.939462 3.355964 1.448635 17 O 2.643396 5.161823 6.713850 2.725099 1.446940 18 H 1.109932 2.935101 5.002613 1.747087 2.428043 19 H 3.432835 5.299211 5.895433 4.410102 2.462931 16 17 18 19 16 O 0.000000 17 O 2.487501 0.000000 18 H 2.684006 3.460906 0.000000 19 H 2.753234 3.503892 3.888648 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 3.119566 0.683487 0.033226 2 6 0 1.916332 1.405089 -0.007824 3 6 0 0.708303 0.715650 -0.050606 4 6 0 0.696380 -0.704436 -0.053999 5 6 0 1.893534 -1.412732 -0.008403 6 6 0 3.108158 -0.710733 0.034803 7 1 0 -0.756438 2.095695 0.731943 8 1 0 4.065549 1.222555 0.066192 9 1 0 1.932934 2.493163 -0.008978 10 6 0 -0.631538 1.365107 -0.096001 11 6 0 -0.652507 -1.335454 -0.107430 12 1 0 1.892269 -2.500994 0.000669 13 1 0 4.045025 -1.265141 0.075791 14 1 0 -0.786942 -2.092133 0.693515 15 16 0 -1.812363 0.006859 0.028435 16 8 0 -2.669953 -0.004413 -1.139022 17 8 0 -2.429803 -0.015281 1.336836 18 1 0 -0.787044 -1.914811 -1.044550 19 1 0 -0.758877 1.973620 -1.014661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5243709 0.6735122 0.5982143 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 340.6563517940 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005676 0.002438 0.001665 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100947172623 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 0.9971 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 -0.000385092 -0.000693621 0.000309975 2 6 0.001180178 -0.000128499 0.000177862 3 6 -0.001500517 0.001744267 0.000674675 4 6 -0.000378456 -0.000266759 0.000397603 5 6 0.000955202 -0.000310686 -0.000513660 6 6 -0.000106346 0.000609281 -0.000661352 7 1 0.000128046 0.001099999 0.000656350 8 1 0.000151981 0.000056212 -0.000054424 9 1 -0.000176061 -0.000098193 -0.000074093 10 6 -0.006486614 0.003644751 -0.005888062 11 6 0.000010206 -0.000621607 -0.002050867 12 1 -0.000015157 0.000226123 0.000288301 13 1 0.000129671 -0.000029540 0.000273118 14 1 0.000092967 -0.000334856 0.000035079 15 16 0.004641776 -0.001866920 0.005695150 16 8 0.000947885 -0.002993526 -0.000664238 17 8 0.002142490 -0.002006647 0.002098444 18 1 -0.000420167 0.000256869 0.000373113 19 1 -0.000911990 0.001713353 -0.001072974 ------------------------------------------------------------------- Cartesian Forces: Max 0.006486614 RMS 0.001840919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.030763028 RMS 0.006593860 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 14 15 16 DE= -4.99D-04 DEPred=-8.11D-04 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 4.2426D-01 6.5246D-01 Trust test= 6.16D-01 RLast= 2.17D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.01227 0.01549 0.01702 0.02076 Eigenvalues --- 0.02087 0.02098 0.02118 0.02120 0.02133 Eigenvalues --- 0.04644 0.05413 0.06095 0.06830 0.08725 Eigenvalues --- 0.09606 0.10750 0.15809 0.15995 0.16000 Eigenvalues --- 0.16001 0.16138 0.16645 0.17236 0.21707 Eigenvalues --- 0.21998 0.22611 0.24050 0.24596 0.27737 Eigenvalues --- 0.29817 0.31210 0.32223 0.33081 0.33117 Eigenvalues --- 0.34859 0.34911 0.34988 0.34997 0.37465 Eigenvalues --- 0.38779 0.39528 0.41606 0.43529 0.44683 Eigenvalues --- 0.45805 0.46125 0.47965 0.68550 0.91163 Eigenvalues --- 7.64424 RFO step: Lambda=-6.16532406D-04 EMin= 3.69506755D-03 Quartic linear search produced a step of -0.27237. Iteration 1 RMS(Cart)= 0.02224098 RMS(Int)= 0.00018181 Iteration 2 RMS(Cart)= 0.00025682 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65247 0.00205 -0.00048 0.00112 0.00064 2.65311 R2 2.63478 0.00385 -0.00041 0.00177 0.00135 2.63614 R3 2.05847 0.00007 -0.00013 0.00063 0.00050 2.05897 R4 2.62970 -0.00021 -0.00114 0.00224 0.00110 2.63080 R5 2.05640 0.00009 -0.00016 0.00019 0.00003 2.05644 R6 2.68367 -0.01116 -0.00062 -0.00138 -0.00200 2.68167 R7 2.81501 0.00412 0.00080 -0.00087 -0.00007 2.81495 R8 2.63001 -0.00128 -0.00123 0.00245 0.00122 2.63123 R9 2.81597 -0.01093 -0.00157 0.00200 0.00043 2.81640 R10 2.65234 0.00100 -0.00049 0.00127 0.00078 2.65312 R11 2.05659 0.00007 -0.00016 0.00009 -0.00007 2.05652 R12 2.05865 0.00003 -0.00012 0.00052 0.00040 2.05905 R13 2.09993 -0.00123 -0.00004 0.00135 0.00131 2.10124 R14 2.09618 -0.00120 0.00018 -0.00064 -0.00045 2.09573 R15 2.09764 -0.00016 -0.00052 0.00368 0.00317 2.10080 R16 3.36219 -0.00020 0.00180 -0.00220 -0.00040 3.36179 R17 2.09747 0.00036 -0.00010 -0.00358 -0.00368 2.09378 R18 2.73752 -0.00235 0.00067 -0.00341 -0.00274 2.73478 R19 2.73432 -0.00236 -0.00017 0.00073 0.00055 2.73487 A1 2.10261 0.00091 0.00020 -0.00012 0.00008 2.10269 A2 2.08394 -0.00029 -0.00010 0.00118 0.00108 2.08502 A3 2.09663 -0.00062 -0.00010 -0.00105 -0.00115 2.09547 A4 2.08330 -0.00340 -0.00051 0.00019 -0.00032 2.08298 A5 2.09554 0.00184 0.00031 0.00090 0.00121 2.09675 A6 2.10434 0.00156 0.00020 -0.00108 -0.00089 2.10346 A7 2.09761 0.00070 0.00019 -0.00006 0.00014 2.09775 A8 2.17212 0.01467 0.00117 0.00220 0.00337 2.17549 A9 2.01345 -0.01537 -0.00137 -0.00214 -0.00351 2.00994 A10 2.09625 0.00764 0.00060 0.00043 0.00102 2.09727 A11 2.01654 -0.03076 -0.00329 -0.00018 -0.00352 2.01302 A12 2.17039 0.02312 0.00264 -0.00024 0.00236 2.17275 A13 2.08387 -0.00568 -0.00067 -0.00004 -0.00070 2.08317 A14 2.10387 0.00273 0.00024 -0.00099 -0.00077 2.10310 A15 2.09542 0.00295 0.00044 0.00107 0.00149 2.09691 A16 2.10271 -0.00018 0.00019 -0.00039 -0.00021 2.10251 A17 2.09660 -0.00007 -0.00009 -0.00107 -0.00117 2.09543 A18 2.08386 0.00025 -0.00009 0.00149 0.00139 2.08525 A19 1.94446 0.00080 -0.00120 -0.00036 -0.00156 1.94290 A20 1.94729 0.00168 -0.00116 0.00449 0.00334 1.95063 A21 1.81675 0.00003 -0.00112 -0.00085 -0.00196 1.81479 A22 1.95241 0.00858 0.00078 -0.00683 -0.00605 1.94636 A23 1.84199 -0.03014 -0.00330 0.00345 0.00013 1.84212 A24 1.94017 0.00967 0.00029 0.00843 0.00873 1.94890 A25 1.96085 0.01202 0.00128 -0.00348 -0.00221 1.95864 A26 1.81184 -0.00349 0.00023 0.00019 0.00043 1.81227 A27 1.95979 0.00520 0.00089 -0.00187 -0.00099 1.95880 A28 1.89496 0.00378 -0.00153 0.01298 0.01146 1.90641 A29 1.91313 0.00213 -0.00151 -0.00614 -0.00765 1.90549 A30 2.06690 -0.00047 -0.00170 0.00982 0.00813 2.07503 D1 -0.00293 -0.00026 0.00085 0.00232 0.00318 0.00025 D2 -3.14140 -0.00106 0.00111 -0.00252 -0.00141 3.14037 D3 3.14103 0.00022 0.00053 -0.00072 -0.00018 3.14085 D4 0.00255 -0.00058 0.00079 -0.00556 -0.00477 -0.00222 D5 0.00312 0.00046 0.00019 -0.00052 -0.00034 0.00278 D6 -3.13201 0.00015 -0.00030 -0.00711 -0.00741 -3.13942 D7 -3.14085 -0.00002 0.00051 0.00254 0.00305 -3.13781 D8 0.00720 -0.00033 0.00002 -0.00405 -0.00402 0.00318 D9 -0.00114 -0.00066 -0.00066 -0.00150 -0.00216 -0.00330 D10 3.14120 -0.00232 0.00147 -0.00311 -0.00165 3.13955 D11 3.13732 0.00014 -0.00092 0.00337 0.00245 3.13977 D12 -0.00353 -0.00152 0.00121 0.00176 0.00296 -0.00057 D13 0.00508 0.00144 -0.00057 -0.00114 -0.00171 0.00338 D14 -3.13717 0.00112 0.00502 0.01147 0.01650 -3.12067 D15 -3.13719 0.00296 -0.00250 0.00034 -0.00217 -3.13936 D16 0.00374 0.00265 0.00309 0.01294 0.01603 0.01978 D17 -0.93224 0.00084 0.01398 -0.02398 -0.01000 -0.94224 D18 1.08997 0.00243 0.01113 -0.02246 -0.01133 1.07863 D19 2.21007 -0.00075 0.01601 -0.02553 -0.00951 2.20056 D20 -2.05091 0.00084 0.01316 -0.02400 -0.01085 -2.06176 D21 -0.00489 -0.00122 0.00160 0.00293 0.00453 -0.00036 D22 3.12948 -0.00034 0.00143 0.00906 0.01048 3.13996 D23 3.13743 -0.00086 -0.00459 -0.01084 -0.01543 3.12200 D24 -0.01140 0.00003 -0.00476 -0.00472 -0.00947 -0.02087 D25 -2.24138 0.00539 -0.01673 0.03555 0.01882 -2.22256 D26 -0.10390 0.00548 -0.01686 0.02954 0.01269 -0.09122 D27 2.02521 -0.00168 -0.01768 0.03425 0.01658 2.04179 D28 0.89953 0.00505 -0.01084 0.04876 0.03791 0.93744 D29 3.03700 0.00515 -0.01097 0.04275 0.03178 3.06878 D30 -1.11707 -0.00202 -0.01180 0.04746 0.03567 -1.08140 D31 0.00083 0.00028 -0.00141 -0.00212 -0.00353 -0.00270 D32 3.13601 0.00058 -0.00093 0.00441 0.00349 3.13949 D33 -3.13357 -0.00061 -0.00124 -0.00821 -0.00946 3.14016 D34 0.00161 -0.00030 -0.00076 -0.00168 -0.00244 -0.00083 D35 2.12774 -0.00232 0.01675 -0.04510 -0.02836 2.09938 D36 -1.87334 0.00153 0.01229 -0.02708 -0.01479 -1.88813 D37 -2.02339 -0.00461 0.01627 -0.05327 -0.03699 -2.06039 D38 0.25872 -0.00076 0.01182 -0.03524 -0.02343 0.23529 D39 0.01132 0.00240 0.01802 -0.05658 -0.03856 -0.02725 D40 2.29343 0.00625 0.01357 -0.03856 -0.02500 2.26843 Item Value Threshold Converged? Maximum Force 0.030763 0.000450 NO RMS Force 0.006594 0.000300 NO Maximum Displacement 0.092192 0.001800 NO RMS Displacement 0.022245 0.001200 NO Predicted change in Energy=-3.810475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.829139 -1.011998 0.224355 2 6 0 1.533682 -1.337488 0.656746 3 6 0 0.501536 -0.422408 0.468565 4 6 0 0.760333 0.827835 -0.150871 5 6 0 2.047470 1.144223 -0.577389 6 6 0 3.083137 0.215450 -0.387883 7 1 0 -1.311384 -1.594105 0.455893 8 1 0 3.638501 -1.726475 0.371311 9 1 0 1.341548 -2.297072 1.132674 10 6 0 -0.913211 -0.645578 0.877965 11 6 0 -0.415928 1.734917 -0.272656 12 1 0 2.251747 2.100794 -1.054418 13 1 0 4.090722 0.460222 -0.722686 14 1 0 -0.552920 2.086871 -1.318234 15 16 0 -1.807903 0.791123 0.307378 16 8 0 -2.405424 1.468776 1.437909 17 8 0 -2.645500 0.438257 -0.818854 18 1 0 -0.273207 2.669582 0.304976 19 1 0 -1.007561 -0.779952 1.974755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403964 0.000000 3 C 2.413502 1.392160 0.000000 4 C 2.793876 2.436994 1.419079 0.000000 5 C 2.429627 2.818857 2.436855 1.392387 0.000000 6 C 1.394984 2.429749 2.793749 2.413838 1.403973 7 H 4.187647 2.863667 2.158637 3.244374 4.455110 8 H 1.089560 2.159409 3.398617 3.883430 3.416478 9 H 2.165498 1.088220 2.158941 3.427877 3.907064 10 C 3.816629 2.552443 1.489605 2.455646 3.753275 11 C 4.280540 3.755588 2.458699 1.490375 2.551492 12 H 3.414399 3.907107 3.427720 2.158967 1.088262 13 H 2.157756 3.416585 3.883345 3.399060 2.159595 14 H 4.839514 4.469976 3.255919 2.161606 2.863471 15 S 4.975972 3.977340 2.613838 2.609057 3.971322 16 O 5.918412 4.899172 3.600919 3.599589 4.898472 17 O 5.758750 4.774539 3.507425 3.492516 4.751911 18 H 4.815089 4.409671 3.191769 2.160563 2.913902 19 H 4.223507 2.916489 2.161901 3.198236 4.421436 6 7 8 9 10 6 C 0.000000 7 H 4.826827 0.000000 8 H 2.157748 4.952376 0.000000 9 H 3.414380 2.826702 2.486211 0.000000 10 C 4.279549 1.111931 4.705648 2.806466 0.000000 11 C 3.816480 3.523494 5.369761 4.617425 2.690348 12 H 2.165642 5.350628 4.313211 4.995304 4.614501 13 H 1.089603 5.898479 2.486560 4.313118 5.368820 14 H 4.193886 4.156004 5.913052 5.367952 3.524113 15 S 4.973637 2.440881 6.000476 4.487439 1.786100 16 O 5.918501 3.397428 6.919269 5.321144 2.647777 17 O 5.749145 2.745057 6.752128 5.214119 2.656071 18 H 4.215194 4.390855 5.884826 5.287737 3.424646 19 H 4.827700 1.749884 5.005280 2.920456 1.109011 11 12 13 14 15 11 C 0.000000 12 H 2.803838 0.000000 13 H 4.705027 2.486635 0.000000 14 H 1.111698 2.817082 4.956216 0.000000 15 S 1.778983 4.477777 5.997025 2.428283 0.000000 16 O 2.637226 5.319811 6.919918 3.377890 1.447185 17 O 2.636409 5.177118 6.736945 2.710388 1.447232 18 H 1.107983 2.923502 4.998123 1.747170 2.425676 19 H 3.424245 5.300724 5.899721 4.389664 2.426720 16 17 18 19 16 O 0.000000 17 O 2.492506 0.000000 18 H 2.696632 3.445226 0.000000 19 H 2.701666 3.459932 3.902143 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 3.116647 0.691684 0.021456 2 6 0 1.909510 1.408036 -0.006415 3 6 0 0.703828 0.712491 -0.032053 4 6 0 0.698480 -0.706576 -0.034008 5 6 0 1.899327 -1.410803 -0.006221 6 6 0 3.111637 -0.703289 0.023219 7 1 0 -0.763628 2.074304 0.775257 8 1 0 4.061386 1.234118 0.040840 9 1 0 1.919859 2.496207 -0.006497 10 6 0 -0.641723 1.350936 -0.060367 11 6 0 -0.649763 -1.339229 -0.090674 12 1 0 1.901537 -2.499063 -0.006040 13 1 0 4.052448 -1.252418 0.046982 14 1 0 -0.786596 -2.081341 0.725671 15 16 0 -1.811514 0.003556 0.019058 16 8 0 -2.641569 0.013742 -1.166375 17 8 0 -2.448364 -0.023803 1.318348 18 1 0 -0.783568 -1.934807 -1.015341 19 1 0 -0.785402 1.967086 -0.971203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5292289 0.6743502 0.5991563 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 340.8472463019 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001930 0.001098 -0.000887 Ang= -0.27 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) = -0.101395815230 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9971 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 -0.000724965 -0.000309602 0.000404961 2 6 0.001013505 -0.000106009 -0.000553934 3 6 -0.000695547 0.000691928 0.000373364 4 6 0.000298529 0.001325534 0.001590169 5 6 0.000849030 -0.000764716 -0.000232150 6 6 -0.000582862 0.000655743 -0.000259741 7 1 -0.000090543 0.001415730 0.000179715 8 1 -0.000076530 0.000083315 -0.000081628 9 1 -0.000028428 0.000001254 0.000041624 10 6 -0.003439517 -0.000541631 -0.001217692 11 6 -0.000464770 0.000084776 -0.003200790 12 1 0.000012579 0.000037261 0.000065658 13 1 -0.000124790 -0.000043380 0.000081785 14 1 -0.000023275 -0.000333814 0.000578297 15 16 0.002604732 -0.000921690 -0.000353186 16 8 0.000226451 -0.001152202 -0.000238293 17 8 0.000524849 -0.000611109 0.001795210 18 1 0.000381788 0.000661122 0.000668453 19 1 0.000339766 -0.000172510 0.000358181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439517 RMS 0.000943969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011663341 RMS 0.002111189 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -4.49D-04 DEPred=-3.81D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 7.1352D-01 3.2505D-01 Trust test= 1.18D+00 RLast= 1.08D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 0 -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.01222 0.01531 0.01687 0.02076 Eigenvalues --- 0.02084 0.02097 0.02118 0.02120 0.02135 Eigenvalues --- 0.05119 0.05561 0.06097 0.06836 0.08730 Eigenvalues --- 0.09816 0.10754 0.15756 0.15999 0.16000 Eigenvalues --- 0.16001 0.16297 0.16858 0.18192 0.21668 Eigenvalues --- 0.22001 0.22625 0.24121 0.24647 0.27724 Eigenvalues --- 0.31093 0.31458 0.32365 0.33091 0.33801 Eigenvalues --- 0.34863 0.34911 0.34990 0.35001 0.37555 Eigenvalues --- 0.39552 0.41301 0.42005 0.43054 0.45043 Eigenvalues --- 0.45799 0.46860 0.51193 0.71618 0.90802 Eigenvalues --- 6.40584 RFO step: Lambda=-2.30200719D-04 EMin= 2.59251206D-03 Quartic linear search produced a step of 0.20062. Iteration 1 RMS(Cart)= 0.03414049 RMS(Int)= 0.00050318 Iteration 2 RMS(Cart)= 0.00067841 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65311 -0.00019 0.00013 -0.00208 -0.00196 2.65115 R2 2.63614 0.00097 0.00027 0.00061 0.00088 2.63702 R3 2.05897 -0.00012 0.00010 -0.00004 0.00006 2.05903 R4 2.63080 0.00005 0.00022 0.00162 0.00184 2.63264 R5 2.05644 0.00002 0.00001 0.00003 0.00004 2.05648 R6 2.68167 -0.00145 -0.00040 0.00238 0.00198 2.68365 R7 2.81495 0.00274 -0.00001 0.00223 0.00222 2.81716 R8 2.63123 -0.00047 0.00024 0.00135 0.00160 2.63283 R9 2.81640 -0.00389 0.00009 0.00078 0.00087 2.81727 R10 2.65312 -0.00067 0.00016 -0.00207 -0.00191 2.65121 R11 2.05652 0.00001 -0.00001 -0.00011 -0.00013 2.05639 R12 2.05905 -0.00015 0.00008 -0.00022 -0.00014 2.05891 R13 2.10124 -0.00124 0.00026 -0.00186 -0.00160 2.09964 R14 2.09573 0.00035 -0.00009 0.00108 0.00099 2.09672 R15 2.10080 -0.00065 0.00064 0.00081 0.00145 2.10225 R16 3.36179 -0.00081 -0.00008 -0.00019 -0.00027 3.36152 R17 2.09378 0.00096 -0.00074 -0.00052 -0.00126 2.09252 R18 2.73478 -0.00082 -0.00055 0.00002 -0.00053 2.73425 R19 2.73487 -0.00155 0.00011 -0.00040 -0.00029 2.73458 A1 2.10269 0.00053 0.00002 0.00027 0.00028 2.10297 A2 2.08502 -0.00022 0.00022 0.00079 0.00100 2.08602 A3 2.09547 -0.00030 -0.00023 -0.00105 -0.00129 2.09419 A4 2.08298 -0.00067 -0.00006 0.00122 0.00116 2.08414 A5 2.09675 0.00037 0.00024 0.00029 0.00053 2.09728 A6 2.10346 0.00030 -0.00018 -0.00151 -0.00169 2.10177 A7 2.09775 -0.00062 0.00003 -0.00188 -0.00185 2.09589 A8 2.17549 0.00284 0.00068 -0.00383 -0.00317 2.17233 A9 2.00994 -0.00221 -0.00070 0.00571 0.00500 2.01494 A10 2.09727 0.00223 0.00020 -0.00019 0.00001 2.09728 A11 2.01302 -0.00879 -0.00071 0.00288 0.00216 2.01518 A12 2.17275 0.00657 0.00047 -0.00258 -0.00212 2.17063 A13 2.08317 -0.00158 -0.00014 0.00058 0.00044 2.08361 A14 2.10310 0.00079 -0.00015 -0.00106 -0.00122 2.10189 A15 2.09691 0.00079 0.00030 0.00048 0.00078 2.09769 A16 2.10251 0.00012 -0.00004 0.00001 -0.00003 2.10248 A17 2.09543 -0.00008 -0.00023 -0.00097 -0.00121 2.09422 A18 2.08525 -0.00003 0.00028 0.00096 0.00123 2.08648 A19 1.94290 0.00091 -0.00031 0.00487 0.00456 1.94746 A20 1.95063 -0.00068 0.00067 -0.00130 -0.00063 1.94999 A21 1.81479 0.00012 -0.00039 0.00190 0.00151 1.81629 A22 1.94636 0.00363 -0.00121 -0.00073 -0.00197 1.94439 A23 1.84212 -0.01166 0.00003 -0.00455 -0.00454 1.83758 A24 1.94890 0.00318 0.00175 0.00167 0.00343 1.95232 A25 1.95864 0.00399 -0.00044 -0.00436 -0.00483 1.95382 A26 1.81227 -0.00127 0.00009 0.00390 0.00399 1.81626 A27 1.95880 0.00286 -0.00020 0.00423 0.00404 1.96284 A28 1.90641 0.00123 0.00230 0.00104 0.00334 1.90975 A29 1.90549 0.00234 -0.00153 0.00163 0.00010 1.90558 A30 2.07503 -0.00098 0.00163 -0.00278 -0.00115 2.07387 D1 0.00025 -0.00014 0.00064 -0.00242 -0.00178 -0.00153 D2 3.14037 -0.00017 -0.00028 -0.00239 -0.00267 3.13770 D3 3.14085 -0.00001 -0.00004 -0.00092 -0.00096 3.13989 D4 -0.00222 -0.00003 -0.00096 -0.00090 -0.00185 -0.00407 D5 0.00278 0.00004 -0.00007 -0.00107 -0.00114 0.00164 D6 -3.13942 0.00009 -0.00149 -0.00139 -0.00288 3.14089 D7 -3.13781 -0.00010 0.00061 -0.00257 -0.00196 -3.13977 D8 0.00318 -0.00004 -0.00081 -0.00290 -0.00370 -0.00052 D9 -0.00330 0.00007 -0.00043 0.00522 0.00478 0.00148 D10 3.13955 -0.00038 -0.00033 -0.00386 -0.00417 3.13538 D11 3.13977 0.00010 0.00049 0.00519 0.00567 -3.13774 D12 -0.00057 -0.00035 0.00059 -0.00389 -0.00328 -0.00384 D13 0.00338 0.00010 -0.00034 -0.00460 -0.00494 -0.00156 D14 -3.12067 -0.00055 0.00331 -0.01095 -0.00765 -3.12832 D15 -3.13936 0.00052 -0.00043 0.00364 0.00323 -3.13613 D16 0.01978 -0.00013 0.00322 -0.00271 0.00052 0.02030 D17 -0.94224 -0.00030 -0.00201 -0.02991 -0.03191 -0.97415 D18 1.07863 0.00000 -0.00227 -0.02527 -0.02754 1.05109 D19 2.20056 -0.00073 -0.00191 -0.03857 -0.04049 2.16007 D20 -2.06176 -0.00043 -0.00218 -0.03394 -0.03611 -2.09787 D21 -0.00036 -0.00021 0.00091 0.00109 0.00201 0.00165 D22 3.13996 -0.00015 0.00210 0.00233 0.00443 -3.13879 D23 3.12200 0.00034 -0.00310 0.00811 0.00502 3.12701 D24 -0.02087 0.00039 -0.00190 0.00935 0.00745 -0.01342 D25 -2.22256 0.00203 0.00378 0.04436 0.04813 -2.17443 D26 -0.09122 0.00152 0.00254 0.03571 0.03826 -0.05295 D27 2.04179 -0.00067 0.00333 0.03892 0.04224 2.08404 D28 0.93744 0.00141 0.00761 0.03767 0.04527 0.98270 D29 3.06878 0.00089 0.00637 0.02902 0.03540 3.10418 D30 -1.08140 -0.00129 0.00716 0.03222 0.03938 -1.04202 D31 -0.00270 0.00014 -0.00071 0.00172 0.00100 -0.00169 D32 3.13949 0.00008 0.00070 0.00204 0.00274 -3.14095 D33 3.14016 0.00008 -0.00190 0.00048 -0.00142 3.13874 D34 -0.00083 0.00003 -0.00049 0.00080 0.00032 -0.00051 D35 2.09938 -0.00115 -0.00569 -0.04501 -0.05071 2.04867 D36 -1.88813 0.00033 -0.00297 -0.04658 -0.04956 -1.93769 D37 -2.06039 -0.00199 -0.00742 -0.05139 -0.05880 -2.11919 D38 0.23529 -0.00051 -0.00470 -0.05296 -0.05765 0.17764 D39 -0.02725 0.00092 -0.00774 -0.04654 -0.05428 -0.08153 D40 2.26843 0.00240 -0.00501 -0.04812 -0.05313 2.21530 Item Value Threshold Converged? Maximum Force 0.011663 0.000450 NO RMS Force 0.002111 0.000300 NO Maximum Displacement 0.115855 0.001800 NO RMS Displacement 0.034187 0.001200 NO Predicted change in Energy=-1.307242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830453 -1.006250 0.236848 2 6 0 1.533498 -1.335497 0.658408 3 6 0 0.498821 -0.422948 0.464708 4 6 0 0.759312 0.827458 -0.156089 5 6 0 2.050012 1.147220 -0.571951 6 6 0 3.086169 0.222470 -0.373185 7 1 0 -1.321274 -1.588798 0.405884 8 1 0 3.641313 -1.718003 0.388923 9 1 0 1.339372 -2.296699 1.130289 10 6 0 -0.918932 -0.658416 0.860876 11 6 0 -0.418031 1.731322 -0.295681 12 1 0 2.254951 2.105181 -1.045745 13 1 0 4.096649 0.469998 -0.696817 14 1 0 -0.570591 2.038842 -1.353853 15 16 0 -1.799166 0.802821 0.332506 16 8 0 -2.345749 1.477304 1.490025 17 8 0 -2.684196 0.467734 -0.762241 18 1 0 -0.270324 2.687059 0.243668 19 1 0 -1.017509 -0.827824 1.952964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402929 0.000000 3 C 2.414264 1.393133 0.000000 4 C 2.794014 2.437445 1.420127 0.000000 5 C 2.429132 2.818591 2.438501 1.393233 0.000000 6 C 1.395451 2.429451 2.795175 2.414003 1.402959 7 H 4.195804 2.877091 2.162270 3.237737 4.450565 8 H 1.089592 2.159124 3.399730 3.883598 3.415409 9 H 2.164906 1.088241 2.158811 3.428060 3.906816 10 C 3.816843 2.552223 1.490777 2.461410 3.758716 11 C 4.281417 3.758207 2.461643 1.490835 2.551222 12 H 3.414272 3.906775 3.428834 2.158936 1.088195 13 H 2.157381 3.415580 3.884696 3.399704 2.159385 14 H 4.834255 4.456742 3.242101 2.161188 2.876442 15 S 4.971445 3.973067 2.607821 2.604830 3.968983 16 O 5.876357 4.863332 3.571248 3.573989 4.866561 17 O 5.795012 4.801960 3.525665 3.514906 4.786505 18 H 4.822385 4.427949 3.211321 2.162884 2.901774 19 H 4.217072 2.905381 2.162888 3.216388 4.436855 6 7 8 9 10 6 C 0.000000 7 H 4.828374 0.000000 8 H 2.157412 4.964297 0.000000 9 H 3.414374 2.846915 2.486654 0.000000 10 C 4.282488 1.111084 4.705454 2.802944 0.000000 11 C 3.816027 3.511586 5.370734 4.620260 2.701735 12 H 2.165147 5.342480 4.312424 4.994993 4.620195 13 H 1.089530 5.899871 2.484655 4.312251 5.371757 14 H 4.199145 4.101216 5.906885 5.349378 3.507359 15 S 4.970041 2.440002 5.996378 4.482622 1.785833 16 O 5.878087 3.409677 6.875124 5.287025 2.644416 17 O 5.788664 2.729724 6.790779 5.235729 2.649316 18 H 4.209602 4.406105 5.892925 5.311785 3.463212 19 H 4.832624 1.750660 4.994323 2.896424 1.109537 11 12 13 14 15 11 C 0.000000 12 H 2.801285 0.000000 13 H 4.704697 2.487453 0.000000 14 H 1.112462 2.843066 4.967504 0.000000 15 S 1.778839 4.475666 5.994240 2.425068 0.000000 16 O 2.639957 5.290634 6.877604 3.399141 1.446904 17 O 2.636254 5.211217 6.781161 2.699206 1.447077 18 H 1.107316 2.894508 4.987015 1.749977 2.428086 19 H 3.459047 5.320128 5.904260 4.399153 2.428142 16 17 18 19 16 O 0.000000 17 O 2.491282 0.000000 18 H 2.706345 3.429874 0.000000 19 H 2.700399 3.439281 3.979243 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 3.114354 0.694347 0.010577 2 6 0 1.906835 1.408432 -0.003113 3 6 0 0.700320 0.712062 -0.017661 4 6 0 0.697949 -0.708062 -0.016746 5 6 0 1.901271 -1.410153 -0.003190 6 6 0 3.111777 -0.701101 0.011524 7 1 0 -0.770519 2.049727 0.832455 8 1 0 4.059031 1.237211 0.020348 9 1 0 1.915000 2.496638 -0.000122 10 6 0 -0.644730 1.354867 -0.025364 11 6 0 -0.648716 -1.346744 -0.050940 12 1 0 1.904501 -2.498342 -0.005064 13 1 0 4.054375 -1.247439 0.021540 14 1 0 -0.785606 -2.051325 0.799000 15 16 0 -1.808463 0.000713 0.009156 16 8 0 -2.594318 0.013626 -1.205668 17 8 0 -2.494029 -0.018501 1.283386 18 1 0 -0.782030 -1.979939 -0.949517 19 1 0 -0.786927 1.999172 -0.917398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5251751 0.6753137 0.5994970 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 340.8542748940 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000648 0.002333 -0.000281 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101553665272 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9971 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 -0.000241618 -0.000145038 0.000149015 2 6 0.000112698 0.000191883 -0.000346138 3 6 -0.000332801 0.000219692 -0.000738843 4 6 0.000321965 0.000551713 0.001869964 5 6 -0.000010883 -0.000554509 0.000136912 6 6 -0.000234216 0.000293386 0.000011251 7 1 0.000061766 0.001188606 0.000086584 8 1 -0.000090938 0.000028299 -0.000027206 9 1 0.000006618 -0.000011885 0.000147412 10 6 -0.001228331 0.001639225 -0.000919911 11 6 -0.000487631 -0.001437516 -0.002820593 12 1 0.000013929 0.000041427 -0.000075614 13 1 -0.000100676 0.000000173 -0.000052004 14 1 0.000209237 -0.000030433 0.000859207 15 16 0.000519287 -0.001739702 0.000343989 16 8 0.000385258 -0.000503550 -0.000253536 17 8 0.000500740 -0.000244899 0.000928767 18 1 0.000366582 0.000691648 0.000671049 19 1 0.000229014 -0.000178519 0.000029695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002820593 RMS 0.000714656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008092077 RMS 0.001720073 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 18 DE= -1.58D-04 DEPred=-1.31D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 7.1352D-01 5.4720D-01 Trust test= 1.21D+00 RLast= 1.82D-01 DXMaxT set to 5.47D-01 ITU= 1 1 1 0 0 -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.01194 0.01530 0.01771 0.02078 Eigenvalues --- 0.02090 0.02099 0.02118 0.02120 0.02138 Eigenvalues --- 0.04903 0.05631 0.06193 0.06846 0.08679 Eigenvalues --- 0.09716 0.10771 0.15720 0.15999 0.16000 Eigenvalues --- 0.16001 0.16576 0.16803 0.17908 0.21641 Eigenvalues --- 0.22001 0.22625 0.24120 0.24724 0.27376 Eigenvalues --- 0.31040 0.31682 0.32469 0.32990 0.33117 Eigenvalues --- 0.34864 0.34908 0.34993 0.34994 0.37594 Eigenvalues --- 0.39542 0.41424 0.42208 0.43284 0.45109 Eigenvalues --- 0.45794 0.47500 0.53709 0.75331 0.90297 Eigenvalues --- 5.08196 RFO step: Lambda=-1.05170454D-04 EMin= 2.50943482D-03 Quartic linear search produced a step of 0.35591. Iteration 1 RMS(Cart)= 0.01919023 RMS(Int)= 0.00016445 Iteration 2 RMS(Cart)= 0.00028549 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65115 0.00015 -0.00070 -0.00078 -0.00148 2.64967 R2 2.63702 0.00085 0.00031 0.00088 0.00119 2.63821 R3 2.05903 -0.00009 0.00002 -0.00007 -0.00005 2.05898 R4 2.63264 -0.00055 0.00065 0.00010 0.00076 2.63340 R5 2.05648 0.00007 0.00001 0.00032 0.00033 2.05681 R6 2.68365 -0.00387 0.00070 -0.00263 -0.00192 2.68173 R7 2.81716 0.00026 0.00079 -0.00215 -0.00136 2.81580 R8 2.63283 -0.00088 0.00057 0.00001 0.00058 2.63341 R9 2.81727 -0.00313 0.00031 0.00071 0.00101 2.81829 R10 2.65121 -0.00011 -0.00068 -0.00060 -0.00129 2.64992 R11 2.05639 0.00007 -0.00005 0.00025 0.00021 2.05660 R12 2.05891 -0.00008 -0.00005 -0.00007 -0.00012 2.05880 R13 2.09964 -0.00105 -0.00057 -0.00194 -0.00251 2.09714 R14 2.09672 0.00004 0.00035 0.00046 0.00081 2.09754 R15 2.10225 -0.00085 0.00051 -0.00198 -0.00147 2.10078 R16 3.36152 0.00057 -0.00010 0.00294 0.00284 3.36436 R17 2.09252 0.00097 -0.00045 0.00167 0.00122 2.09374 R18 2.73425 -0.00058 -0.00019 -0.00280 -0.00298 2.73127 R19 2.73458 -0.00095 -0.00010 -0.00085 -0.00096 2.73362 A1 2.10297 0.00010 0.00010 -0.00044 -0.00035 2.10263 A2 2.08602 -0.00008 0.00036 0.00047 0.00083 2.08685 A3 2.09419 -0.00002 -0.00046 -0.00003 -0.00049 2.09370 A4 2.08414 -0.00102 0.00041 -0.00056 -0.00015 2.08399 A5 2.09728 0.00051 0.00019 0.00071 0.00090 2.09818 A6 2.10177 0.00050 -0.00060 -0.00015 -0.00075 2.10102 A7 2.09589 0.00051 -0.00066 0.00135 0.00069 2.09658 A8 2.17233 0.00394 -0.00113 0.00175 0.00061 2.17294 A9 2.01494 -0.00444 0.00178 -0.00305 -0.00128 2.01366 A10 2.09728 0.00193 0.00000 -0.00049 -0.00051 2.09677 A11 2.01518 -0.00809 0.00077 -0.00118 -0.00045 2.01473 A12 2.17063 0.00617 -0.00075 0.00186 0.00106 2.17169 A13 2.08361 -0.00145 0.00016 0.00008 0.00025 2.08385 A14 2.10189 0.00074 -0.00043 -0.00044 -0.00088 2.10100 A15 2.09769 0.00072 0.00028 0.00037 0.00064 2.09833 A16 2.10248 -0.00007 -0.00001 0.00008 0.00007 2.10255 A17 2.09422 0.00009 -0.00043 -0.00021 -0.00064 2.09358 A18 2.08648 -0.00002 0.00044 0.00014 0.00058 2.08706 A19 1.94746 0.00044 0.00162 -0.00121 0.00041 1.94786 A20 1.94999 -0.00037 -0.00022 -0.00241 -0.00264 1.94736 A21 1.81629 0.00014 0.00054 -0.00129 -0.00075 1.81554 A22 1.94439 0.00232 -0.00070 -0.00002 -0.00073 1.94366 A23 1.83758 -0.00737 -0.00162 0.00193 0.00031 1.83789 A24 1.95232 0.00188 0.00122 -0.00187 -0.00065 1.95168 A25 1.95382 0.00250 -0.00172 0.00244 0.00071 1.95453 A26 1.81626 -0.00088 0.00142 0.00067 0.00210 1.81836 A27 1.96284 0.00199 0.00144 -0.00326 -0.00182 1.96102 A28 1.90975 0.00010 0.00119 0.00181 0.00298 1.91273 A29 1.90558 0.00101 0.00003 0.00296 0.00298 1.90856 A30 2.07387 -0.00016 -0.00041 0.00305 0.00261 2.07649 D1 -0.00153 -0.00004 -0.00063 0.00031 -0.00032 -0.00185 D2 3.13770 0.00006 -0.00095 0.00233 0.00138 3.13908 D3 3.13989 -0.00002 -0.00034 0.00100 0.00066 3.14054 D4 -0.00407 0.00008 -0.00066 0.00301 0.00235 -0.00172 D5 0.00164 -0.00002 -0.00041 0.00064 0.00023 0.00187 D6 3.14089 0.00008 -0.00102 0.00211 0.00108 -3.14121 D7 -3.13977 -0.00004 -0.00070 -0.00005 -0.00075 -3.14052 D8 -0.00052 0.00006 -0.00132 0.00142 0.00010 -0.00042 D9 0.00148 0.00006 0.00170 -0.00303 -0.00133 0.00015 D10 3.13538 0.00006 -0.00149 0.00450 0.00303 3.13840 D11 -3.13774 -0.00004 0.00202 -0.00505 -0.00303 -3.14078 D12 -0.00384 -0.00004 -0.00117 0.00248 0.00132 -0.00252 D13 -0.00156 -0.00002 -0.00176 0.00487 0.00311 0.00155 D14 -3.12832 -0.00051 -0.00272 -0.00853 -0.01125 -3.13957 D15 -3.13613 -0.00006 0.00115 -0.00202 -0.00087 -3.13700 D16 0.02030 -0.00055 0.00018 -0.01543 -0.01523 0.00507 D17 -0.97415 -0.00048 -0.01136 -0.00651 -0.01787 -0.99202 D18 1.05109 -0.00026 -0.00980 -0.01042 -0.02022 1.03087 D19 2.16007 -0.00045 -0.01441 0.00073 -0.01369 2.14638 D20 -2.09787 -0.00024 -0.01285 -0.00319 -0.01604 -2.11392 D21 0.00165 -0.00004 0.00071 -0.00390 -0.00318 -0.00153 D22 -3.13879 -0.00014 0.00158 -0.00555 -0.00397 3.14043 D23 3.12701 0.00037 0.00179 0.01073 0.01252 3.13954 D24 -0.01342 0.00027 0.00265 0.00908 0.01173 -0.00169 D25 -2.17443 0.00103 0.01713 0.01545 0.03258 -2.14184 D26 -0.05295 0.00073 0.01362 0.01961 0.03323 -0.01972 D27 2.08404 -0.00054 0.01504 0.01580 0.03084 2.11487 D28 0.98270 0.00056 0.01611 0.00144 0.01755 1.00025 D29 3.10418 0.00026 0.01260 0.00560 0.01820 3.12238 D30 -1.04202 -0.00101 0.01402 0.00179 0.01580 -1.02622 D31 -0.00169 0.00006 0.00036 0.00118 0.00153 -0.00016 D32 -3.14095 -0.00004 0.00097 -0.00028 0.00069 -3.14027 D33 3.13874 0.00016 -0.00050 0.00282 0.00232 3.14107 D34 -0.00051 0.00006 0.00011 0.00136 0.00148 0.00096 D35 2.04867 -0.00065 -0.01805 -0.01673 -0.03479 2.01388 D36 -1.93769 0.00001 -0.01764 -0.00901 -0.02664 -1.96433 D37 -2.11919 -0.00112 -0.02093 -0.01415 -0.03507 -2.15426 D38 0.17764 -0.00046 -0.02052 -0.00642 -0.02693 0.15071 D39 -0.08153 0.00075 -0.01932 -0.01382 -0.03314 -0.11467 D40 2.21530 0.00140 -0.01891 -0.00609 -0.02500 2.19030 Item Value Threshold Converged? Maximum Force 0.008092 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.067812 0.001800 NO RMS Displacement 0.019170 0.001200 NO Predicted change in Energy=-6.254372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830755 -1.004828 0.242331 2 6 0 1.532546 -1.335831 0.655980 3 6 0 0.498229 -0.422846 0.459560 4 6 0 0.760616 0.829509 -0.154142 5 6 0 2.053149 1.150446 -0.564407 6 6 0 3.088534 0.226379 -0.363248 7 1 0 -1.327186 -1.576532 0.379667 8 1 0 3.641650 -1.716266 0.395494 9 1 0 1.335822 -2.297834 1.125555 10 6 0 -0.920338 -0.657630 0.850467 11 6 0 -0.420699 1.726354 -0.310205 12 1 0 2.258619 2.109285 -1.036441 13 1 0 4.100395 0.474694 -0.681709 14 1 0 -0.577858 2.007625 -1.374174 15 16 0 -1.797470 0.808621 0.346972 16 8 0 -2.313814 1.481227 1.517423 17 8 0 -2.706810 0.473774 -0.727060 18 1 0 -0.273933 2.694717 0.207784 19 1 0 -1.017431 -0.847891 1.939688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402146 0.000000 3 C 2.413828 1.393533 0.000000 4 C 2.794183 2.437391 1.419109 0.000000 5 C 2.429136 2.818146 2.437525 1.393541 0.000000 6 C 1.396083 2.429079 2.794313 2.413854 1.402279 7 H 4.199307 2.883115 2.160906 3.230001 4.444586 8 H 1.089566 2.158913 3.399726 3.883739 3.415082 9 H 2.164896 1.088417 2.158864 3.427647 3.906554 10 C 3.815897 2.552336 1.490055 2.458948 3.756678 11 C 4.282126 3.758412 2.460900 1.491372 2.552687 12 H 3.414718 3.906443 3.427634 2.158771 1.088304 13 H 2.157503 3.414859 3.883770 3.399756 2.159078 14 H 4.827691 4.444550 3.229200 2.160543 2.883171 15 S 4.971922 3.972804 2.607570 2.606791 3.971741 16 O 5.854307 4.844830 3.556986 3.559632 4.849102 17 O 5.812969 4.812443 3.533309 3.532397 4.810566 18 H 4.829794 4.439546 3.221618 2.163396 2.897647 19 H 4.208822 2.896269 2.160710 3.218578 4.437601 6 7 8 9 10 6 C 0.000000 7 H 4.827110 0.000000 8 H 2.157660 4.970825 0.000000 9 H 3.414702 2.858013 2.487580 0.000000 10 C 4.280844 1.109757 4.705257 2.802891 0.000000 11 C 3.816733 3.493809 5.371436 4.619617 2.698180 12 H 2.165013 5.333724 4.312546 4.994845 4.617576 13 H 1.089468 5.898532 2.484174 4.312305 5.370053 14 H 4.199671 4.060004 5.899435 5.333647 3.488538 15 S 4.971565 2.431294 5.996786 4.480376 1.781224 16 O 5.856358 3.408491 6.852024 5.268273 2.638430 17 O 5.812020 2.707760 6.808770 5.239930 2.638210 18 H 4.210101 4.402551 5.901169 5.325334 3.474063 19 H 4.828718 1.749438 4.984540 2.881483 1.109969 11 12 13 14 15 11 C 0.000000 12 H 2.802285 0.000000 13 H 4.705843 2.487943 0.000000 14 H 1.111685 2.858321 4.971462 0.000000 15 S 1.780342 4.478551 5.996207 2.426398 0.000000 16 O 2.642762 5.274829 6.855024 3.413498 1.445325 17 O 2.639892 5.236994 6.807356 2.702571 1.446571 18 H 1.107961 2.881778 4.985423 1.751301 2.428559 19 H 3.470568 5.323038 5.900262 4.396461 2.426775 16 17 18 19 16 O 0.000000 17 O 2.491407 0.000000 18 H 2.710872 3.424239 0.000000 19 H 2.698834 3.422331 4.012774 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 3.112998 0.698418 0.004994 2 6 0 1.904426 1.409279 -0.001536 3 6 0 0.699240 0.709709 -0.009397 4 6 0 0.699440 -0.709399 -0.010574 5 6 0 1.904691 -1.408867 -0.002009 6 6 0 3.113209 -0.697665 0.005880 7 1 0 -0.778351 2.029869 0.852821 8 1 0 4.056870 1.242692 0.010152 9 1 0 1.909093 2.497685 0.000162 10 6 0 -0.647150 1.348055 -0.012902 11 6 0 -0.647242 -1.350110 -0.021967 12 1 0 1.909449 -2.497160 -0.001781 13 1 0 4.057229 -1.241482 0.011330 14 1 0 -0.779541 -2.030131 0.847465 15 16 0 -1.809392 -0.001641 0.003637 16 8 0 -2.568492 0.007339 -1.226261 17 8 0 -2.518262 -0.003626 1.264615 18 1 0 -0.783331 -2.007102 -0.903681 19 1 0 -0.784783 2.005665 -0.896438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275783 0.6753314 0.5996271 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 340.9174154483 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002001 0.001261 -0.000336 Ang= 0.27 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) = -0.101621566892 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9971 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 0.000071899 0.000095080 -0.000125896 2 6 -0.000213891 0.000098179 -0.000007673 3 6 0.000065440 0.000193777 -0.000319653 4 6 -0.000165155 0.000492511 0.000362080 5 6 -0.000210065 -0.000088307 0.000146442 6 6 -0.000048780 -0.000040178 0.000177332 7 1 -0.000081645 0.000177831 -0.000167558 8 1 -0.000090022 0.000023152 -0.000001773 9 1 0.000040221 0.000009467 0.000027463 10 6 -0.000398650 0.000225840 0.000467016 11 6 -0.000599263 -0.000965844 -0.001456784 12 1 0.000061975 0.000025928 -0.000019705 13 1 -0.000072933 0.000028774 -0.000053131 14 1 0.000181095 0.000063453 0.000660494 15 16 0.001331962 -0.001867617 -0.000748895 16 8 -0.000226944 0.000706880 0.000485012 17 8 -0.000066054 0.000479555 0.000154573 18 1 0.000331147 0.000456732 0.000368698 19 1 0.000089663 -0.000115212 0.000051959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001867617 RMS 0.000468138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001774550 RMS 0.000407849 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -6.79D-05 DEPred=-6.25D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 9.2028D-01 3.2311D-01 Trust test= 1.09D+00 RLast= 1.08D-01 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 0 0 -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.01229 0.01544 0.01774 0.02076 Eigenvalues --- 0.02087 0.02097 0.02119 0.02122 0.02137 Eigenvalues --- 0.04564 0.05612 0.06239 0.06934 0.08686 Eigenvalues --- 0.10556 0.11120 0.15813 0.15999 0.16000 Eigenvalues --- 0.16002 0.16522 0.16820 0.18007 0.21823 Eigenvalues --- 0.22001 0.22622 0.24117 0.24725 0.28982 Eigenvalues --- 0.31094 0.31686 0.32140 0.33118 0.33436 Eigenvalues --- 0.34862 0.34906 0.34991 0.34993 0.37736 Eigenvalues --- 0.39690 0.41455 0.42890 0.43289 0.45288 Eigenvalues --- 0.45851 0.47223 0.54287 0.74113 0.90135 Eigenvalues --- 4.64439 RFO step: Lambda=-3.43076603D-05 EMin= 1.84011758D-03 Quartic linear search produced a step of 0.12589. Iteration 1 RMS(Cart)= 0.01533745 RMS(Int)= 0.00010171 Iteration 2 RMS(Cart)= 0.00014802 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64967 0.00008 -0.00019 -0.00017 -0.00035 2.64932 R2 2.63821 -0.00002 0.00015 0.00004 0.00019 2.63841 R3 2.05898 -0.00008 -0.00001 -0.00017 -0.00018 2.05880 R4 2.63340 -0.00025 0.00010 0.00022 0.00032 2.63371 R5 2.05681 0.00000 0.00004 0.00008 0.00013 2.05694 R6 2.68173 -0.00054 -0.00024 0.00000 -0.00024 2.68149 R7 2.81580 0.00042 -0.00017 0.00152 0.00135 2.81715 R8 2.63341 -0.00037 0.00007 0.00001 0.00009 2.63350 R9 2.81829 -0.00138 0.00013 -0.00165 -0.00152 2.81677 R10 2.64992 -0.00012 -0.00016 -0.00046 -0.00062 2.64930 R11 2.05660 0.00004 0.00003 0.00020 0.00023 2.05683 R12 2.05880 -0.00005 -0.00001 -0.00008 -0.00009 2.05870 R13 2.09714 -0.00005 -0.00032 0.00025 -0.00007 2.09707 R14 2.09754 0.00006 0.00010 0.00025 0.00035 2.09788 R15 2.10078 -0.00064 -0.00019 -0.00161 -0.00180 2.09898 R16 3.36436 -0.00049 0.00036 -0.00182 -0.00146 3.36289 R17 2.09374 0.00062 0.00015 0.00174 0.00189 2.09564 R18 2.73127 0.00080 -0.00038 0.00227 0.00189 2.73316 R19 2.73362 -0.00018 -0.00012 0.00010 -0.00003 2.73360 A1 2.10263 0.00005 -0.00004 0.00001 -0.00004 2.10259 A2 2.08685 -0.00007 0.00010 -0.00003 0.00007 2.08693 A3 2.09370 0.00002 -0.00006 0.00003 -0.00003 2.09367 A4 2.08399 -0.00014 -0.00002 0.00025 0.00023 2.08422 A5 2.09818 0.00004 0.00011 -0.00014 -0.00003 2.09815 A6 2.10102 0.00011 -0.00009 -0.00011 -0.00020 2.10081 A7 2.09658 -0.00007 0.00009 -0.00049 -0.00041 2.09618 A8 2.17294 0.00038 0.00008 -0.00140 -0.00132 2.17161 A9 2.01366 -0.00031 -0.00016 0.00190 0.00174 2.01540 A10 2.09677 0.00046 -0.00006 0.00024 0.00017 2.09694 A11 2.01473 -0.00143 -0.00006 0.00053 0.00047 2.01519 A12 2.17169 0.00097 0.00013 -0.00077 -0.00064 2.17105 A13 2.08385 -0.00027 0.00003 0.00009 0.00012 2.08398 A14 2.10100 0.00019 -0.00011 0.00005 -0.00006 2.10095 A15 2.09833 0.00008 0.00008 -0.00015 -0.00007 2.09826 A16 2.10255 -0.00002 0.00001 -0.00009 -0.00008 2.10247 A17 2.09358 0.00008 -0.00008 0.00022 0.00014 2.09372 A18 2.08706 -0.00006 0.00007 -0.00013 -0.00006 2.08700 A19 1.94786 0.00009 0.00005 0.00071 0.00076 1.94862 A20 1.94736 -0.00013 -0.00033 0.00090 0.00057 1.94793 A21 1.81554 0.00008 -0.00009 0.00132 0.00122 1.81676 A22 1.94366 0.00073 -0.00009 0.00190 0.00181 1.94546 A23 1.83789 -0.00177 0.00004 -0.00111 -0.00108 1.83682 A24 1.95168 0.00014 -0.00008 -0.00298 -0.00306 1.94862 A25 1.95453 0.00056 0.00009 0.00170 0.00179 1.95632 A26 1.81836 -0.00025 0.00026 -0.00007 0.00019 1.81855 A27 1.96102 0.00070 -0.00023 0.00064 0.00041 1.96143 A28 1.91273 -0.00076 0.00038 -0.00193 -0.00156 1.91117 A29 1.90856 -0.00018 0.00037 -0.00168 -0.00131 1.90724 A30 2.07649 0.00008 0.00033 -0.00163 -0.00131 2.07517 D1 -0.00185 0.00003 -0.00004 0.00210 0.00206 0.00022 D2 3.13908 0.00010 0.00017 0.00237 0.00254 -3.14156 D3 3.14054 -0.00002 0.00008 0.00039 0.00047 3.14102 D4 -0.00172 0.00005 0.00030 0.00066 0.00095 -0.00076 D5 0.00187 -0.00007 0.00003 -0.00220 -0.00217 -0.00030 D6 -3.14121 0.00000 0.00014 -0.00113 -0.00099 3.14098 D7 -3.14052 -0.00002 -0.00009 -0.00048 -0.00057 -3.14109 D8 -0.00042 0.00004 0.00001 0.00059 0.00060 0.00018 D9 0.00015 0.00007 -0.00017 0.00012 -0.00005 0.00010 D10 3.13840 0.00017 0.00038 0.00240 0.00278 3.14119 D11 -3.14078 0.00000 -0.00038 -0.00015 -0.00053 -3.14131 D12 -0.00252 0.00010 0.00017 0.00214 0.00230 -0.00022 D13 0.00155 -0.00013 0.00039 -0.00227 -0.00188 -0.00034 D14 -3.13957 -0.00018 -0.00142 -0.00097 -0.00238 3.14123 D15 -3.13700 -0.00022 -0.00011 -0.00435 -0.00447 -3.14147 D16 0.00507 -0.00027 -0.00192 -0.00305 -0.00497 0.00010 D17 -0.99202 -0.00026 -0.00225 -0.01679 -0.01904 -1.01106 D18 1.03087 -0.00019 -0.00255 -0.01414 -0.01668 1.01419 D19 2.14638 -0.00017 -0.00172 -0.01461 -0.01633 2.13005 D20 -2.11392 -0.00010 -0.00202 -0.01195 -0.01397 -2.12789 D21 -0.00153 0.00009 -0.00040 0.00219 0.00179 0.00026 D22 3.14043 0.00002 -0.00050 0.00234 0.00184 -3.14092 D23 3.13954 0.00014 0.00158 0.00076 0.00234 -3.14131 D24 -0.00169 0.00007 0.00148 0.00091 0.00239 0.00070 D25 -2.14184 0.00001 0.00410 0.01355 0.01765 -2.12419 D26 -0.01972 -0.00002 0.00418 0.01597 0.02016 0.00044 D27 2.11487 -0.00023 0.00388 0.01431 0.01820 2.13307 D28 1.00025 -0.00004 0.00221 0.01491 0.01712 1.01737 D29 3.12238 -0.00007 0.00229 0.01734 0.01963 -3.14118 D30 -1.02622 -0.00028 0.00199 0.01568 0.01767 -1.00855 D31 -0.00016 0.00001 0.00019 0.00002 0.00022 0.00006 D32 -3.14027 -0.00006 0.00009 -0.00104 -0.00095 -3.14122 D33 3.14107 0.00008 0.00029 -0.00012 0.00017 3.14124 D34 0.00096 0.00001 0.00019 -0.00119 -0.00100 -0.00004 D35 2.01388 0.00000 -0.00438 -0.01685 -0.02123 1.99266 D36 -1.96433 -0.00064 -0.00335 -0.02189 -0.02524 -1.98957 D37 -2.15426 0.00007 -0.00442 -0.01429 -0.01871 -2.17297 D38 0.15071 -0.00057 -0.00339 -0.01933 -0.02272 0.12799 D39 -0.11467 0.00059 -0.00417 -0.01283 -0.01700 -0.13167 D40 2.19030 -0.00005 -0.00315 -0.01787 -0.02101 2.16929 Item Value Threshold Converged? Maximum Force 0.001775 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.055315 0.001800 NO RMS Displacement 0.015349 0.001200 NO Predicted change in Energy=-1.707010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831378 -1.002137 0.247200 2 6 0 1.532324 -1.335726 0.655444 3 6 0 0.496602 -0.425028 0.454664 4 6 0 0.759164 0.827618 -0.158078 5 6 0 2.053185 1.152117 -0.560934 6 6 0 3.089524 0.230602 -0.355335 7 1 0 -1.332518 -1.573778 0.359123 8 1 0 3.643006 -1.711927 0.403418 9 1 0 1.335747 -2.297940 1.124804 10 6 0 -0.922586 -0.663536 0.843781 11 6 0 -0.422738 1.720865 -0.322431 12 1 0 2.258910 2.112137 -1.030731 13 1 0 4.102240 0.481499 -0.668851 14 1 0 -0.585828 1.987259 -1.388342 15 16 0 -1.793695 0.812699 0.357695 16 8 0 -2.284542 1.490822 1.537133 17 8 0 -2.724738 0.489423 -0.701162 18 1 0 -0.271098 2.696913 0.181685 19 1 0 -1.019562 -0.868910 1.930453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401959 0.000000 3 C 2.413975 1.393701 0.000000 4 C 2.793980 2.437140 1.418983 0.000000 5 C 2.428883 2.817842 2.437575 1.393587 0.000000 6 C 1.396185 2.428977 2.794493 2.413694 1.401949 7 H 4.204443 2.889947 2.162045 3.226350 4.442972 8 H 1.089471 2.158709 3.399793 3.883441 3.414711 9 H 2.164765 1.088484 2.158947 3.427440 3.906318 10 C 3.816124 2.552232 1.490769 2.460801 3.758328 11 C 4.281178 3.757825 2.460471 1.490568 2.551578 12 H 3.414605 3.906260 3.427729 2.158877 1.088426 13 H 2.157640 3.414752 3.883903 3.399536 2.158704 14 H 4.825845 4.439127 3.222956 2.160397 2.889023 15 S 4.969621 3.970741 2.605154 2.604483 3.969580 16 O 5.835359 4.830654 3.546405 3.546509 4.830371 17 O 5.830486 4.826398 3.542483 3.542159 4.825700 18 H 4.828314 4.442854 3.226514 2.161282 2.887935 19 H 4.204858 2.890620 2.161883 3.225528 4.442222 6 7 8 9 10 6 C 0.000000 7 H 4.829151 0.000000 8 H 2.157653 4.977640 0.000000 9 H 3.414684 2.868853 2.487419 0.000000 10 C 4.281867 1.109720 4.705069 2.801842 0.000000 11 C 3.815488 3.485239 5.370399 4.619258 2.700974 12 H 2.164776 5.330668 4.312305 4.994731 4.619531 13 H 1.089419 5.900635 2.484305 4.312303 5.371036 14 H 4.202518 4.036355 5.897238 5.326469 3.481736 15 S 4.969213 2.430629 5.994459 4.478608 1.781678 16 O 5.835254 3.418455 6.832184 5.256541 2.641386 17 O 5.830286 2.705417 6.827460 5.252721 2.638923 18 H 4.202959 4.404191 5.899767 5.331039 3.486463 19 H 4.828907 1.750388 4.978158 2.870310 1.110153 11 12 13 14 15 11 C 0.000000 12 H 2.801074 0.000000 13 H 4.704408 2.487530 0.000000 14 H 1.110734 2.869845 4.976240 0.000000 15 S 1.779567 4.476591 5.993792 2.426351 0.000000 16 O 2.641442 5.255750 6.831990 3.419135 1.446325 17 O 2.638009 5.251530 6.827059 2.700123 1.446557 18 H 1.108962 2.865808 4.975697 1.751470 2.428898 19 H 3.484052 5.329505 5.900241 4.400025 2.429126 16 17 18 19 16 O 0.000000 17 O 2.491292 0.000000 18 H 2.710324 3.416545 0.000000 19 H 2.706143 3.417322 4.041470 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 3.112451 0.697734 0.000106 2 6 0 1.904251 1.408888 0.000131 3 6 0 0.698507 0.709901 -0.000218 4 6 0 0.698493 -0.709081 -0.000476 5 6 0 1.903592 -1.408953 -0.000784 6 6 0 3.112164 -0.698450 -0.000524 7 1 0 -0.781288 2.021044 0.874740 8 1 0 4.056468 1.241590 -0.000167 9 1 0 1.909309 2.497360 0.000595 10 6 0 -0.647326 1.351091 0.000270 11 6 0 -0.647302 -1.349883 -0.000355 12 1 0 1.907945 -2.497370 -0.001611 13 1 0 4.055885 -1.242715 -0.001120 14 1 0 -0.780595 -2.015309 0.878947 15 16 0 -1.807832 -0.000798 -0.000659 16 8 0 -2.545892 0.000929 -1.244492 17 8 0 -2.540219 -0.000594 1.246794 18 1 0 -0.780577 -2.021730 -0.872511 19 1 0 -0.781928 2.019739 -0.875647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5264160 0.6757675 0.5998955 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 340.9299073897 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000847 0.001139 0.000028 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) = -0.101639394027 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9971 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 0.000143448 0.000175895 -0.000035215 2 6 -0.000320701 0.000068229 0.000008305 3 6 0.000000989 -0.000227426 0.000005995 4 6 0.000125280 0.000010545 0.000094817 5 6 -0.000212101 0.000037558 0.000056717 6 6 0.000057476 -0.000212501 0.000093400 7 1 0.000007066 0.000130039 -0.000075296 8 1 -0.000047758 -0.000016985 -0.000013735 9 1 0.000033707 0.000015019 -0.000006748 10 6 -0.000026594 0.000986723 0.000131807 11 6 -0.000273799 -0.000460080 -0.000408620 12 1 0.000031833 -0.000013342 -0.000021032 13 1 -0.000018828 0.000023779 -0.000024559 14 1 0.000092374 0.000118037 0.000269273 15 16 0.000187732 -0.001121151 -0.000055181 16 8 0.000167533 0.000035645 -0.000083514 17 8 -0.000053110 0.000181851 0.000099773 18 1 0.000036123 0.000274525 0.000148461 19 1 0.000069331 -0.000006358 -0.000184648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121151 RMS 0.000245271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002347356 RMS 0.000496126 Search for a local minimum. Step number 20 out of a maximum of 99 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 16 17 18 19 20 DE= -1.78D-05 DEPred=-1.71D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 9.2028D-01 2.3201D-01 Trust test= 1.04D+00 RLast= 7.73D-02 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 1 0 0 -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00226 0.01236 0.01549 0.01774 0.02079 Eigenvalues --- 0.02085 0.02096 0.02119 0.02125 0.02135 Eigenvalues --- 0.04276 0.05596 0.06350 0.06957 0.08705 Eigenvalues --- 0.10383 0.10800 0.15814 0.15998 0.16000 Eigenvalues --- 0.16002 0.16719 0.16857 0.17900 0.21705 Eigenvalues --- 0.22002 0.22613 0.24102 0.24725 0.28638 Eigenvalues --- 0.29728 0.31879 0.32244 0.33125 0.33557 Eigenvalues --- 0.34861 0.34906 0.34992 0.35000 0.37688 Eigenvalues --- 0.40570 0.41510 0.42298 0.43651 0.45133 Eigenvalues --- 0.45817 0.47727 0.51670 0.76572 0.90076 Eigenvalues --- 3.84420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.31166291D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01103 -0.01103 Iteration 1 RMS(Cart)= 0.00172376 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64932 0.00023 0.00000 0.00013 0.00013 2.64944 R2 2.63841 0.00012 0.00000 -0.00012 -0.00012 2.63829 R3 2.05880 -0.00003 0.00000 -0.00010 -0.00010 2.05870 R4 2.63371 -0.00035 0.00000 -0.00033 -0.00033 2.63339 R5 2.05694 -0.00002 0.00000 -0.00002 -0.00001 2.05692 R6 2.68149 -0.00116 0.00000 0.00000 0.00000 2.68149 R7 2.81715 -0.00026 0.00001 -0.00028 -0.00027 2.81688 R8 2.63350 -0.00029 0.00000 -0.00009 -0.00009 2.63341 R9 2.81677 -0.00070 -0.00002 0.00013 0.00011 2.81688 R10 2.64930 0.00020 -0.00001 0.00017 0.00017 2.64947 R11 2.05683 0.00000 0.00000 0.00008 0.00008 2.05691 R12 2.05870 0.00000 0.00000 -0.00002 -0.00002 2.05868 R13 2.09707 -0.00008 0.00000 -0.00009 -0.00010 2.09697 R14 2.09788 -0.00019 0.00000 -0.00019 -0.00018 2.09770 R15 2.09898 -0.00024 -0.00002 -0.00137 -0.00139 2.09760 R16 3.36289 0.00021 -0.00002 -0.00006 -0.00007 3.36282 R17 2.09564 0.00031 0.00002 0.00145 0.00147 2.09710 R18 2.73316 -0.00011 0.00002 0.00026 0.00028 2.73344 R19 2.73360 -0.00008 0.00000 -0.00028 -0.00028 2.73331 A1 2.10259 0.00003 0.00000 0.00001 0.00000 2.10259 A2 2.08693 -0.00005 0.00000 -0.00018 -0.00018 2.08675 A3 2.09367 0.00002 0.00000 0.00018 0.00018 2.09384 A4 2.08422 -0.00035 0.00000 -0.00024 -0.00023 2.08399 A5 2.09815 0.00015 0.00000 -0.00008 -0.00008 2.09807 A6 2.10081 0.00021 0.00000 0.00031 0.00031 2.10112 A7 2.09618 0.00029 0.00000 0.00040 0.00040 2.09657 A8 2.17161 0.00130 -0.00001 0.00020 0.00018 2.17180 A9 2.01540 -0.00159 0.00002 -0.00060 -0.00058 2.01482 A10 2.09694 0.00052 0.00000 -0.00019 -0.00019 2.09675 A11 2.01519 -0.00235 0.00001 -0.00063 -0.00062 2.01457 A12 2.17105 0.00183 -0.00001 0.00082 0.00081 2.17186 A13 2.08398 -0.00045 0.00000 -0.00008 -0.00008 2.08390 A14 2.10095 0.00026 0.00000 0.00026 0.00026 2.10121 A15 2.09826 0.00019 0.00000 -0.00018 -0.00019 2.09808 A16 2.10247 -0.00002 0.00000 0.00010 0.00010 2.10256 A17 2.09372 0.00005 0.00000 0.00015 0.00015 2.09387 A18 2.08700 -0.00003 0.00000 -0.00025 -0.00025 2.08675 A19 1.94862 -0.00001 0.00001 -0.00042 -0.00042 1.94821 A20 1.94793 -0.00007 0.00001 -0.00076 -0.00075 1.94718 A21 1.81676 0.00006 0.00001 0.00011 0.00012 1.81688 A22 1.94546 0.00067 0.00002 0.00166 0.00168 1.94715 A23 1.83682 -0.00179 -0.00001 -0.00079 -0.00080 1.83602 A24 1.94862 0.00040 -0.00003 -0.00099 -0.00102 1.94759 A25 1.95632 0.00043 0.00002 0.00199 0.00201 1.95833 A26 1.81855 -0.00028 0.00000 -0.00070 -0.00070 1.81785 A27 1.96143 0.00067 0.00000 -0.00111 -0.00110 1.96032 A28 1.91117 -0.00038 -0.00002 -0.00187 -0.00189 1.90928 A29 1.90724 0.00007 -0.00001 0.00132 0.00131 1.90855 A30 2.07517 0.00006 -0.00001 -0.00064 -0.00065 2.07452 D1 0.00022 0.00001 0.00002 -0.00014 -0.00011 0.00010 D2 -3.14156 0.00007 0.00003 -0.00004 -0.00001 -3.14158 D3 3.14102 0.00000 0.00001 0.00073 0.00073 -3.14144 D4 -0.00076 0.00005 0.00001 0.00082 0.00083 0.00007 D5 -0.00030 -0.00003 -0.00002 -0.00009 -0.00011 -0.00041 D6 3.14098 -0.00001 -0.00001 0.00045 0.00044 3.14142 D7 -3.14109 -0.00001 -0.00001 -0.00096 -0.00096 3.14113 D8 0.00018 0.00001 0.00001 -0.00042 -0.00041 -0.00023 D9 0.00010 0.00005 0.00000 0.00038 0.00038 0.00048 D10 3.14119 0.00017 0.00003 0.00026 0.00029 3.14148 D11 -3.14131 0.00000 -0.00001 0.00029 0.00028 -3.14103 D12 -0.00022 0.00011 0.00003 0.00017 0.00019 -0.00003 D13 -0.00034 -0.00011 -0.00002 -0.00040 -0.00042 -0.00076 D14 3.14123 -0.00009 -0.00003 -0.00078 -0.00081 3.14042 D15 -3.14147 -0.00021 -0.00005 -0.00030 -0.00035 3.14137 D16 0.00010 -0.00019 -0.00005 -0.00067 -0.00073 -0.00063 D17 -1.01106 -0.00015 -0.00021 0.00112 0.00091 -1.01015 D18 1.01419 -0.00012 -0.00018 0.00051 0.00032 1.01451 D19 2.13005 -0.00005 -0.00018 0.00101 0.00083 2.13088 D20 -2.12789 -0.00002 -0.00015 0.00039 0.00024 -2.12764 D21 0.00026 0.00009 0.00002 0.00018 0.00020 0.00045 D22 -3.14092 0.00002 0.00002 0.00003 0.00005 -3.14087 D23 -3.14131 0.00007 0.00003 0.00059 0.00062 -3.14069 D24 0.00070 0.00001 0.00003 0.00045 0.00047 0.00117 D25 -2.12419 -0.00001 0.00019 -0.00400 -0.00381 -2.12800 D26 0.00044 -0.00025 0.00022 -0.00115 -0.00092 -0.00049 D27 2.13307 -0.00035 0.00020 -0.00356 -0.00336 2.12971 D28 1.01737 0.00000 0.00019 -0.00440 -0.00421 1.01316 D29 -3.14118 -0.00023 0.00022 -0.00154 -0.00133 3.14068 D30 -1.00855 -0.00033 0.00019 -0.00396 -0.00377 -1.01231 D31 0.00006 -0.00002 0.00000 0.00007 0.00007 0.00013 D32 -3.14122 -0.00004 -0.00001 -0.00047 -0.00048 3.14149 D33 3.14124 0.00004 0.00000 0.00021 0.00021 3.14145 D34 -0.00004 0.00002 -0.00001 -0.00033 -0.00034 -0.00037 D35 1.99266 -0.00009 -0.00023 0.00080 0.00057 1.99322 D36 -1.98957 -0.00025 -0.00028 -0.00047 -0.00075 -1.99032 D37 -2.17297 -0.00017 -0.00021 0.00345 0.00325 -2.16972 D38 0.12799 -0.00034 -0.00025 0.00218 0.00193 0.12992 D39 -0.13167 0.00020 -0.00019 0.00316 0.00297 -0.12870 D40 2.16929 0.00003 -0.00023 0.00189 0.00165 2.17094 Item Value Threshold Converged? Maximum Force 0.002347 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.006452 0.001800 NO RMS Displacement 0.001725 0.001200 NO Predicted change in Energy=-5.767896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831003 -1.002320 0.247229 2 6 0 1.531799 -1.335505 0.655556 3 6 0 0.496719 -0.424337 0.454808 4 6 0 0.759367 0.828135 -0.158253 5 6 0 2.053451 1.152194 -0.561101 6 6 0 3.089506 0.230265 -0.355325 7 1 0 -1.332445 -1.572233 0.360188 8 1 0 3.642104 -1.712773 0.402784 9 1 0 1.335020 -2.297663 1.124929 10 6 0 -0.922481 -0.661653 0.844070 11 6 0 -0.423149 1.720613 -0.322899 12 1 0 2.259732 2.112017 -1.031156 13 1 0 4.102150 0.480809 -0.669312 14 1 0 -0.585388 1.990673 -1.387252 15 16 0 -1.792951 0.810000 0.356180 16 8 0 -2.283803 1.489031 1.535275 17 8 0 -2.724705 0.486093 -0.701654 18 1 0 -0.272431 2.695922 0.184622 19 1 0 -1.018721 -0.866295 1.930846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402025 0.000000 3 C 2.413718 1.393528 0.000000 4 C 2.794039 2.437268 1.418983 0.000000 5 C 2.428974 2.817983 2.437404 1.393540 0.000000 6 C 1.396123 2.428985 2.794166 2.413676 1.402037 7 H 4.203791 2.889148 2.161587 3.225868 4.442473 8 H 1.089415 2.158613 3.399444 3.883445 3.414811 9 H 2.164772 1.088476 2.158972 3.427615 3.906451 10 C 3.815877 2.552078 1.490628 2.460230 3.757755 11 C 4.281228 3.757533 2.460039 1.490627 2.552134 12 H 3.414632 3.906443 3.427739 2.159029 1.088468 13 H 2.157668 3.414817 3.883564 3.399413 2.158618 14 H 4.827138 4.440609 3.224347 2.161088 2.889471 15 S 4.967628 3.968222 2.603057 2.603709 3.969044 16 O 5.833278 4.828118 3.543964 3.544813 4.829081 17 O 5.829378 4.824736 3.541731 3.542744 4.826409 18 H 4.828272 4.441783 3.224997 2.161203 2.889451 19 H 4.203980 2.889927 2.161151 3.224442 4.440984 6 7 8 9 10 6 C 0.000000 7 H 4.828520 0.000000 8 H 2.157659 4.976716 0.000000 9 H 3.414644 2.868178 2.487213 0.000000 10 C 4.281367 1.109670 4.704787 2.802091 0.000000 11 C 3.815879 3.483713 5.370385 4.618864 2.699322 12 H 2.164778 5.330409 4.312326 4.994904 4.619112 13 H 1.089407 5.899972 2.484519 4.312333 5.370517 14 H 4.203422 4.038061 5.898426 5.328118 3.482422 15 S 4.967969 2.426338 5.992193 4.475796 1.778066 16 O 5.833635 3.414271 6.830114 5.253885 2.637500 17 O 5.830132 2.702333 6.825764 5.250435 2.637158 18 H 4.204001 4.401317 5.899811 5.329537 3.482922 19 H 4.827685 1.750353 4.977428 2.870263 1.110055 11 12 13 14 15 11 C 0.000000 12 H 2.802263 0.000000 13 H 4.704832 2.487222 0.000000 14 H 1.110001 2.869884 4.976759 0.000000 15 S 1.779528 4.477074 5.992680 2.427293 0.000000 16 O 2.639786 5.255320 6.830600 3.417224 1.446473 17 O 2.639063 5.253267 6.826933 2.703790 1.446407 18 H 1.109739 2.868956 4.977236 1.751030 2.428603 19 H 3.482264 5.328419 5.899053 4.399979 2.426720 16 17 18 19 16 O 0.000000 17 O 2.490809 0.000000 18 H 2.706744 3.417963 0.000000 19 H 2.702678 3.416050 4.036785 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 3.111493 0.698807 0.000745 2 6 0 1.902761 1.409189 0.000038 3 6 0 0.697798 0.709201 -0.001083 4 6 0 0.698501 -0.709782 -0.000918 5 6 0 1.904045 -1.408794 -0.000548 6 6 0 3.112145 -0.697315 0.000209 7 1 0 -0.783192 2.019456 0.872049 8 1 0 4.055000 1.243435 0.001771 9 1 0 1.907174 2.497656 0.000444 10 6 0 -0.648604 1.348869 -0.001774 11 6 0 -0.647422 -1.350453 -0.000613 12 1 0 1.909439 -2.497248 -0.001099 13 1 0 4.056138 -1.241084 0.000597 14 1 0 -0.780997 -2.018603 0.875650 15 16 0 -1.806690 -0.000335 0.000263 16 8 0 -2.544452 0.000078 -1.243920 17 8 0 -2.540191 0.000779 1.246886 18 1 0 -0.781078 -2.020109 -0.875380 19 1 0 -0.782598 2.016675 -0.878302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274322 0.6761183 0.6002010 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 340.9768121021 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 0.000038 -0.000103 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101643060501 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9971 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 0.000116618 0.000144307 -0.000083504 2 6 -0.000210724 0.000042772 0.000037222 3 6 0.000191469 -0.000207637 -0.000025892 4 6 0.000158071 0.000080513 -0.000057382 5 6 -0.000212073 0.000047791 0.000054846 6 6 0.000032314 -0.000182453 0.000060396 7 1 0.000020431 -0.000178940 -0.000053977 8 1 -0.000009254 -0.000013281 0.000013798 9 1 0.000024085 0.000014742 -0.000004910 10 6 0.000420485 -0.000185637 0.000194952 11 6 0.000005995 -0.000230820 -0.000022846 12 1 0.000005468 -0.000028696 -0.000008835 13 1 0.000000836 0.000019427 -0.000005343 14 1 0.000053009 0.000079695 0.000028132 15 16 -0.000542341 0.000428090 0.000007346 16 8 0.000026791 0.000114634 -0.000009493 17 8 -0.000078712 0.000073820 -0.000129240 18 1 -0.000025062 0.000038728 0.000000123 19 1 0.000022593 -0.000057055 0.000004607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542341 RMS 0.000143218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002175753 RMS 0.000429645 Search for a local minimum. Step number 21 out of a maximum of 99 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 16 17 18 19 20 21 DE= -3.67D-06 DEPred=-5.77D-06 R= 6.36D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 9.2028D-01 3.2516D-02 Trust test= 6.36D-01 RLast= 1.08D-02 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 1 0 -1 1 0 -1 0 -1 1 1 ITU= 0 Eigenvalues --- 0.00171 0.01237 0.01550 0.01783 0.02080 Eigenvalues --- 0.02091 0.02099 0.02118 0.02127 0.02133 Eigenvalues --- 0.03781 0.05478 0.06363 0.06962 0.08698 Eigenvalues --- 0.10206 0.10654 0.15632 0.15996 0.16000 Eigenvalues --- 0.16003 0.16523 0.16859 0.17909 0.21584 Eigenvalues --- 0.22002 0.22621 0.24178 0.24639 0.28335 Eigenvalues --- 0.29614 0.32080 0.32283 0.33131 0.33400 Eigenvalues --- 0.34872 0.34905 0.34993 0.35003 0.37385 Eigenvalues --- 0.40620 0.41214 0.41868 0.43819 0.44896 Eigenvalues --- 0.45807 0.47762 0.51863 0.80785 0.90203 Eigenvalues --- 6.53517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-7.09008204D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72952 0.34836 -0.07787 Iteration 1 RMS(Cart)= 0.00283735 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64944 -0.00006 -0.00006 0.00018 0.00012 2.64957 R2 2.63829 -0.00033 0.00005 -0.00027 -0.00022 2.63807 R3 2.05870 0.00000 0.00001 -0.00004 -0.00002 2.05867 R4 2.63339 -0.00006 0.00011 -0.00039 -0.00027 2.63311 R5 2.05692 -0.00002 0.00001 -0.00007 -0.00005 2.05687 R6 2.68149 0.00065 -0.00002 -0.00017 -0.00019 2.68130 R7 2.81688 -0.00034 0.00018 -0.00054 -0.00036 2.81652 R8 2.63341 -0.00001 0.00003 -0.00027 -0.00024 2.63317 R9 2.81688 0.00076 -0.00015 0.00013 -0.00002 2.81686 R10 2.64947 0.00001 -0.00009 0.00022 0.00013 2.64959 R11 2.05691 -0.00002 0.00000 -0.00003 -0.00003 2.05688 R12 2.05868 0.00001 0.00000 0.00000 0.00000 2.05868 R13 2.09697 0.00016 0.00002 0.00025 0.00027 2.09724 R14 2.09770 0.00001 0.00008 -0.00021 -0.00014 2.09756 R15 2.09760 -0.00002 0.00023 -0.00041 -0.00018 2.09742 R16 3.36282 0.00009 -0.00009 0.00017 0.00008 3.36290 R17 2.09710 0.00003 -0.00025 0.00064 0.00039 2.09749 R18 2.73344 0.00004 0.00007 -0.00030 -0.00023 2.73321 R19 2.73331 0.00013 0.00007 -0.00002 0.00006 2.73337 A1 2.10259 -0.00008 0.00000 -0.00004 -0.00004 2.10255 A2 2.08675 0.00002 0.00005 -0.00019 -0.00013 2.08661 A3 2.09384 0.00006 -0.00005 0.00023 0.00018 2.09402 A4 2.08399 0.00020 0.00008 -0.00018 -0.00010 2.08389 A5 2.09807 -0.00012 0.00002 -0.00012 -0.00010 2.09798 A6 2.10112 -0.00008 -0.00010 0.00030 0.00020 2.10132 A7 2.09657 0.00001 -0.00014 0.00034 0.00020 2.09678 A8 2.17180 -0.00086 -0.00015 0.00019 0.00004 2.17183 A9 2.01482 0.00085 0.00029 -0.00053 -0.00024 2.01457 A10 2.09675 -0.00050 0.00006 -0.00015 -0.00008 2.09667 A11 2.01457 0.00197 0.00020 -0.00011 0.00009 2.01467 A12 2.17186 -0.00146 -0.00027 0.00026 -0.00001 2.17185 A13 2.08390 0.00037 0.00003 -0.00002 0.00001 2.08391 A14 2.10121 -0.00017 -0.00008 0.00021 0.00013 2.10134 A15 2.09808 -0.00020 0.00004 -0.00018 -0.00014 2.09794 A16 2.10256 0.00001 -0.00003 0.00004 0.00001 2.10258 A17 2.09387 0.00002 -0.00003 0.00018 0.00015 2.09402 A18 2.08675 -0.00002 0.00006 -0.00022 -0.00016 2.08659 A19 1.94821 -0.00015 0.00017 -0.00104 -0.00087 1.94734 A20 1.94718 -0.00004 0.00025 -0.00060 -0.00035 1.94683 A21 1.81688 0.00000 0.00006 -0.00030 -0.00024 1.81664 A22 1.94715 -0.00064 -0.00031 0.00037 0.00006 1.94720 A23 1.83602 0.00218 0.00013 0.00086 0.00099 1.83701 A24 1.94759 -0.00065 0.00004 -0.00044 -0.00041 1.94719 A25 1.95833 -0.00057 -0.00040 0.00112 0.00071 1.95904 A26 1.81785 0.00022 0.00020 -0.00086 -0.00066 1.81719 A27 1.96032 -0.00067 0.00033 -0.00105 -0.00072 1.95960 A28 1.90928 -0.00022 0.00039 -0.00094 -0.00055 1.90873 A29 1.90855 -0.00014 -0.00046 0.00047 0.00001 1.90856 A30 2.07452 0.00010 0.00007 0.00002 0.00009 2.07461 D1 0.00010 0.00000 0.00019 -0.00023 -0.00004 0.00007 D2 -3.14158 0.00000 0.00020 0.00003 0.00024 -3.14134 D3 -3.14144 0.00000 -0.00016 0.00022 0.00006 -3.14138 D4 0.00007 0.00000 -0.00015 0.00048 0.00033 0.00040 D5 -0.00041 0.00001 -0.00014 0.00038 0.00024 -0.00017 D6 3.14142 0.00000 -0.00020 0.00035 0.00015 3.14157 D7 3.14113 0.00001 0.00022 -0.00007 0.00014 3.14127 D8 -0.00023 0.00000 0.00016 -0.00010 0.00006 -0.00017 D9 0.00048 -0.00001 -0.00011 -0.00014 -0.00025 0.00023 D10 3.14148 0.00001 0.00014 0.00083 0.00097 -3.14074 D11 -3.14103 -0.00001 -0.00012 -0.00041 -0.00052 -3.14155 D12 -0.00003 0.00001 0.00013 0.00057 0.00069 0.00066 D13 -0.00076 0.00001 -0.00003 0.00037 0.00034 -0.00042 D14 3.14042 0.00002 0.00003 0.00011 0.00015 3.14057 D15 3.14137 -0.00001 -0.00025 -0.00052 -0.00077 3.14060 D16 -0.00063 0.00001 -0.00019 -0.00077 -0.00096 -0.00159 D17 -1.01015 0.00005 -0.00173 -0.00140 -0.00313 -1.01328 D18 1.01451 -0.00006 -0.00139 -0.00282 -0.00420 1.01031 D19 2.13088 0.00007 -0.00150 -0.00047 -0.00196 2.12892 D20 -2.12764 -0.00005 -0.00115 -0.00188 -0.00304 -2.13068 D21 0.00045 0.00000 0.00009 -0.00023 -0.00014 0.00031 D22 -3.14087 -0.00001 0.00013 -0.00057 -0.00044 -3.14131 D23 -3.14069 -0.00001 0.00002 0.00006 0.00007 -3.14062 D24 0.00117 -0.00002 0.00006 -0.00029 -0.00023 0.00094 D25 -2.12800 -0.00030 0.00241 -0.00056 0.00185 -2.12616 D26 -0.00049 0.00003 0.00182 0.00155 0.00337 0.00289 D27 2.12971 0.00023 0.00233 0.00056 0.00289 2.13260 D28 1.01316 -0.00029 0.00247 -0.00083 0.00164 1.01480 D29 3.14068 0.00004 0.00189 0.00128 0.00317 -3.13934 D30 -1.01231 0.00025 0.00239 0.00029 0.00269 -1.00962 D31 0.00013 -0.00001 0.00000 -0.00014 -0.00015 -0.00002 D32 3.14149 0.00000 0.00006 -0.00012 -0.00006 3.14143 D33 3.14145 0.00000 -0.00004 0.00020 0.00016 -3.14158 D34 -0.00037 0.00001 0.00001 0.00023 0.00024 -0.00013 D35 1.99322 0.00005 -0.00181 -0.00261 -0.00441 1.98881 D36 -1.99032 -0.00011 -0.00176 -0.00295 -0.00471 -1.99504 D37 -2.16972 0.00035 -0.00234 -0.00096 -0.00330 -2.17302 D38 0.12992 0.00019 -0.00229 -0.00131 -0.00360 0.12632 D39 -0.12870 -0.00019 -0.00213 -0.00202 -0.00415 -0.13285 D40 2.17094 -0.00035 -0.00208 -0.00236 -0.00445 2.16649 Item Value Threshold Converged? Maximum Force 0.002176 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.009219 0.001800 NO RMS Displacement 0.002837 0.001200 NO Predicted change in Energy=-2.208734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831416 -1.001779 0.248484 2 6 0 1.531961 -1.335689 0.655644 3 6 0 0.496726 -0.425175 0.453727 4 6 0 0.759105 0.827427 -0.158955 5 6 0 2.053230 1.152149 -0.560692 6 6 0 3.089673 0.230756 -0.354005 7 1 0 -1.332028 -1.572223 0.356399 8 1 0 3.642677 -1.711831 0.404938 9 1 0 1.335461 -2.297786 1.125193 10 6 0 -0.922360 -0.662582 0.842620 11 6 0 -0.423758 1.719225 -0.324712 12 1 0 2.259462 2.111903 -1.030871 13 1 0 4.102373 0.481980 -0.667263 14 1 0 -0.586263 1.987734 -1.389319 15 16 0 -1.793781 0.811434 0.357800 16 8 0 -2.279010 1.491425 1.538521 17 8 0 -2.729583 0.490713 -0.697468 18 1 0 -0.272475 2.695756 0.180739 19 1 0 -1.018050 -0.870464 1.928756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402090 0.000000 3 C 2.413581 1.393384 0.000000 4 C 2.794006 2.437201 1.418884 0.000000 5 C 2.428939 2.817895 2.437150 1.393412 0.000000 6 C 1.396006 2.428911 2.793931 2.413630 1.402105 7 H 4.203727 2.889279 2.160911 3.224399 4.441085 8 H 1.089402 2.158578 3.399246 3.883400 3.414845 9 H 2.164748 1.088448 2.158939 3.427561 3.906335 10 C 3.815611 2.551808 1.490438 2.459797 3.757216 11 C 4.281187 3.757450 2.460022 1.490618 2.552005 12 H 3.414512 3.906338 3.427540 2.158979 1.088452 13 H 2.157653 3.414824 3.883328 3.399287 2.158581 14 H 4.827019 4.440032 3.223633 2.161047 2.889939 15 S 4.969118 3.969812 2.604770 2.604711 3.969787 16 O 5.830669 4.826545 3.543281 3.542945 4.825982 17 O 5.834987 4.829847 3.545867 3.546029 4.830270 18 H 4.828094 4.442305 3.225895 2.161065 2.888138 19 H 4.202254 2.887872 2.160680 3.224848 4.440841 6 7 8 9 10 6 C 0.000000 7 H 4.827717 0.000000 8 H 2.157650 4.976901 0.000000 9 H 3.414500 2.869318 2.487038 0.000000 10 C 4.280932 1.109813 4.704472 2.802052 0.000000 11 C 3.815834 3.481738 5.370328 4.618815 2.698939 12 H 2.164743 5.328800 4.312281 4.994772 4.618629 13 H 1.089406 5.899183 2.484701 4.312285 5.370076 14 H 4.203731 4.034476 5.898311 5.327427 3.481190 15 S 4.969102 2.427970 5.993677 4.477532 1.779648 16 O 5.830411 3.417620 6.827315 5.252938 2.639038 17 O 5.835177 2.705458 6.831706 5.255702 2.639700 18 H 4.203119 4.401041 5.899619 5.330376 3.484089 19 H 4.826703 1.750244 4.975168 2.867398 1.109983 11 12 13 14 15 11 C 0.000000 12 H 2.802236 0.000000 13 H 4.704676 2.487002 0.000000 14 H 1.109906 2.870898 4.977145 0.000000 15 S 1.779571 4.477545 5.993657 2.427799 0.000000 16 O 2.639222 5.252095 6.826896 3.418181 1.446353 17 O 2.639133 5.256424 6.832029 2.704358 1.446436 18 H 1.109946 2.866982 4.975862 1.750668 2.428249 19 H 3.483933 5.328789 5.898063 4.400608 2.428671 16 17 18 19 16 O 0.000000 17 O 2.490801 0.000000 18 H 2.705581 3.416262 0.000000 19 H 2.705702 3.417485 4.040961 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 3.112264 0.697939 -0.000255 2 6 0 1.903805 1.408911 0.000616 3 6 0 0.698711 0.709435 0.001021 4 6 0 0.698609 -0.709449 0.000833 5 6 0 1.903701 -1.408984 -0.000263 6 6 0 3.112211 -0.698067 -0.000794 7 1 0 -0.781283 2.018193 0.876410 8 1 0 4.055939 1.242250 -0.000370 9 1 0 1.908828 2.497348 0.000795 10 6 0 -0.647311 1.349459 0.000893 11 6 0 -0.647608 -1.349480 0.002678 12 1 0 1.908705 -2.497424 -0.000673 13 1 0 4.055849 -1.242451 -0.001494 14 1 0 -0.781132 -2.016281 0.879855 15 16 0 -1.807605 0.000064 -0.000435 16 8 0 -2.540497 -0.000449 -1.247354 17 8 0 -2.545812 0.000465 1.243441 18 1 0 -0.781207 -2.021162 -0.870806 19 1 0 -0.779842 2.019798 -0.873833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276594 0.6758148 0.5999729 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 340.9549859576 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000242 0.000104 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) = -0.101644786992 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9971 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 0.000095509 0.000070837 -0.000072610 2 6 -0.000101795 -0.000008675 0.000045864 3 6 0.000053512 -0.000073498 0.000054784 4 6 0.000052952 0.000118010 -0.000138868 5 6 -0.000114295 0.000060123 -0.000007287 6 6 0.000049328 -0.000108255 0.000035943 7 1 -0.000029133 -0.000050975 -0.000020867 8 1 0.000002709 -0.000009594 0.000012843 9 1 0.000014878 0.000001716 -0.000008702 10 6 -0.000078750 -0.000014573 -0.000002539 11 6 0.000030248 -0.000028652 0.000063184 12 1 0.000007460 -0.000013492 -0.000000013 13 1 0.000005250 0.000012558 -0.000000452 14 1 0.000017216 0.000031326 -0.000006646 15 16 0.000092962 -0.000018180 0.000035711 16 8 -0.000039462 0.000035840 0.000048381 17 8 0.000018485 -0.000039296 0.000001395 18 1 -0.000025469 -0.000012041 -0.000019654 19 1 -0.000051605 0.000046821 -0.000020466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138868 RMS 0.000051898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000214720 RMS 0.000057783 Search for a local minimum. Step number 22 out of a maximum of 99 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 16 17 18 19 20 21 22 DE= -1.73D-06 DEPred=-2.21D-06 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 9.2028D-01 4.1901D-02 Trust test= 7.82D-01 RLast= 1.40D-02 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 1 1 0 -1 1 0 -1 0 -1 1 ITU= 1 0 Eigenvalues --- 0.00231 0.01225 0.01551 0.01790 0.02079 Eigenvalues --- 0.02091 0.02098 0.02117 0.02129 0.02139 Eigenvalues --- 0.03771 0.05410 0.06321 0.07161 0.08711 Eigenvalues --- 0.10165 0.10633 0.15422 0.15998 0.16000 Eigenvalues --- 0.16002 0.16700 0.17031 0.17920 0.21655 Eigenvalues --- 0.22002 0.22623 0.24211 0.24674 0.28099 Eigenvalues --- 0.29496 0.32001 0.32334 0.33031 0.33149 Eigenvalues --- 0.34869 0.34907 0.34994 0.34997 0.37418 Eigenvalues --- 0.40830 0.41678 0.42017 0.43568 0.44840 Eigenvalues --- 0.45816 0.49332 0.54796 0.83701 0.90281 Eigenvalues --- 6.71880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-2.71061481D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82141 0.14058 0.00562 0.03239 Iteration 1 RMS(Cart)= 0.00177628 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64957 0.00011 -0.00002 0.00023 0.00022 2.64978 R2 2.63807 -0.00002 0.00004 -0.00020 -0.00016 2.63791 R3 2.05867 0.00001 0.00001 0.00001 0.00002 2.05869 R4 2.63311 -0.00001 0.00005 -0.00015 -0.00010 2.63302 R5 2.05687 -0.00001 0.00001 -0.00004 -0.00003 2.05684 R6 2.68130 0.00007 0.00004 0.00024 0.00028 2.68158 R7 2.81652 0.00014 0.00003 0.00022 0.00025 2.81677 R8 2.63317 -0.00006 0.00004 -0.00023 -0.00018 2.63298 R9 2.81686 -0.00011 0.00005 -0.00018 -0.00013 2.81673 R10 2.64959 0.00009 -0.00001 0.00019 0.00018 2.64978 R11 2.05688 -0.00001 -0.00001 -0.00003 -0.00004 2.05684 R12 2.05868 0.00001 0.00000 0.00001 0.00002 2.05870 R13 2.09724 0.00006 -0.00004 0.00023 0.00019 2.09743 R14 2.09756 -0.00002 0.00002 -0.00008 -0.00006 2.09750 R15 2.09742 0.00001 0.00014 -0.00009 0.00005 2.09747 R16 3.36290 -0.00001 0.00004 -0.00003 0.00000 3.36290 R17 2.09749 -0.00002 -0.00019 0.00013 -0.00006 2.09743 R18 2.73321 0.00007 -0.00003 0.00018 0.00015 2.73336 R19 2.73337 0.00000 0.00000 0.00003 0.00003 2.73340 A1 2.10255 0.00001 0.00001 0.00001 0.00002 2.10257 A2 2.08661 -0.00002 0.00003 -0.00014 -0.00011 2.08651 A3 2.09402 0.00000 -0.00004 0.00012 0.00009 2.09410 A4 2.08389 -0.00002 0.00002 -0.00001 0.00001 2.08390 A5 2.09798 0.00000 0.00002 -0.00014 -0.00012 2.09785 A6 2.10132 0.00003 -0.00004 0.00016 0.00012 2.10144 A7 2.09678 -0.00002 -0.00004 -0.00004 -0.00007 2.09670 A8 2.17183 0.00011 0.00003 0.00005 0.00008 2.17191 A9 2.01457 -0.00009 0.00001 -0.00001 0.00000 2.01457 A10 2.09667 0.00006 0.00002 0.00004 0.00005 2.09672 A11 2.01467 -0.00021 -0.00001 -0.00007 -0.00008 2.01458 A12 2.17185 0.00015 -0.00001 0.00004 0.00003 2.17188 A13 2.08391 -0.00003 0.00000 -0.00001 -0.00001 2.08390 A14 2.10134 0.00003 -0.00003 0.00013 0.00010 2.10143 A15 2.09794 0.00001 0.00003 -0.00012 -0.00009 2.09785 A16 2.10258 0.00000 0.00000 0.00001 0.00000 2.10258 A17 2.09402 0.00001 -0.00004 0.00013 0.00009 2.09411 A18 2.08659 -0.00001 0.00004 -0.00013 -0.00010 2.08650 A19 1.94734 0.00001 0.00015 -0.00005 0.00009 1.94743 A20 1.94683 0.00010 0.00007 0.00039 0.00046 1.94729 A21 1.81664 -0.00001 0.00000 0.00012 0.00012 1.81676 A22 1.94720 0.00003 -0.00013 0.00019 0.00006 1.94726 A23 1.83701 -0.00021 -0.00011 0.00012 0.00001 1.83701 A24 1.94719 0.00011 0.00021 -0.00014 0.00007 1.94725 A25 1.95904 0.00013 -0.00026 0.00054 0.00027 1.95931 A26 1.81719 -0.00004 0.00014 -0.00045 -0.00032 1.81688 A27 1.95960 0.00000 0.00016 -0.00024 -0.00008 1.95951 A28 1.90873 0.00002 0.00022 -0.00028 -0.00006 1.90867 A29 1.90856 0.00002 -0.00001 0.00002 0.00001 1.90857 A30 2.07461 0.00000 0.00005 -0.00007 -0.00002 2.07459 D1 0.00007 0.00000 -0.00006 0.00006 0.00000 0.00007 D2 -3.14134 -0.00002 -0.00012 0.00002 -0.00011 -3.14145 D3 -3.14138 0.00000 -0.00005 -0.00008 -0.00013 -3.14151 D4 0.00040 -0.00002 -0.00012 -0.00012 -0.00024 0.00016 D5 -0.00017 0.00001 0.00003 0.00005 0.00009 -0.00009 D6 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D7 3.14127 0.00000 0.00003 0.00019 0.00022 3.14149 D8 -0.00017 0.00000 -0.00001 0.00014 0.00013 -0.00005 D9 0.00023 -0.00002 0.00003 -0.00018 -0.00015 0.00008 D10 -3.14074 -0.00005 -0.00027 -0.00014 -0.00041 -3.14115 D11 -3.14155 0.00000 0.00010 -0.00014 -0.00004 3.14159 D12 0.00066 -0.00003 -0.00021 -0.00010 -0.00030 0.00036 D13 -0.00042 0.00003 0.00002 0.00019 0.00021 -0.00021 D14 3.14057 0.00004 0.00008 0.00059 0.00067 3.14124 D15 3.14060 0.00005 0.00030 0.00015 0.00045 3.14105 D16 -0.00159 0.00006 0.00036 0.00055 0.00091 -0.00068 D17 -1.01328 0.00001 0.00114 0.00027 0.00142 -1.01186 D18 1.01031 0.00007 0.00128 0.00064 0.00192 1.01223 D19 2.12892 -0.00002 0.00085 0.00032 0.00117 2.13008 D20 -2.13068 0.00004 0.00099 0.00068 0.00167 -2.12901 D21 0.00031 -0.00002 -0.00004 -0.00008 -0.00012 0.00019 D22 -3.14131 -0.00001 0.00002 -0.00020 -0.00018 -3.14150 D23 -3.14062 -0.00003 -0.00011 -0.00051 -0.00063 -3.14125 D24 0.00094 -0.00002 -0.00005 -0.00064 -0.00069 0.00025 D25 -2.12616 0.00003 -0.00076 -0.00207 -0.00283 -2.12899 D26 0.00289 0.00007 -0.00122 -0.00124 -0.00246 0.00043 D27 2.13260 0.00000 -0.00098 -0.00154 -0.00251 2.13009 D28 1.01480 0.00004 -0.00069 -0.00166 -0.00234 1.01246 D29 -3.13934 0.00008 -0.00115 -0.00082 -0.00197 -3.14131 D30 -1.00962 0.00001 -0.00091 -0.00112 -0.00203 -1.01165 D31 -0.00002 0.00000 0.00002 -0.00004 -0.00003 -0.00004 D32 3.14143 0.00001 0.00006 0.00001 0.00007 3.14150 D33 -3.14158 -0.00001 -0.00004 0.00008 0.00004 -3.14154 D34 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D35 1.98881 0.00002 0.00145 0.00158 0.00304 1.99185 D36 -1.99504 0.00005 0.00169 0.00128 0.00297 -1.99207 D37 -2.17302 -0.00001 0.00107 0.00220 0.00327 -2.16975 D38 0.12632 0.00002 0.00131 0.00190 0.00320 0.12953 D39 -0.13285 0.00003 0.00118 0.00182 0.00300 -0.12985 D40 2.16649 0.00005 0.00141 0.00152 0.00293 2.16942 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006250 0.001800 NO RMS Displacement 0.001776 0.001200 NO Predicted change in Energy=-3.052141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831417 -1.001947 0.247899 2 6 0 1.532019 -1.335619 0.655829 3 6 0 0.496831 -0.425061 0.454219 4 6 0 0.759214 0.827538 -0.158811 5 6 0 2.053082 1.151926 -0.561310 6 6 0 3.089541 0.230324 -0.354986 7 1 0 -1.331902 -1.572760 0.358388 8 1 0 3.642623 -1.712095 0.404283 9 1 0 1.335747 -2.297634 1.125603 10 6 0 -0.922332 -0.662322 0.843429 11 6 0 -0.423420 1.719747 -0.323381 12 1 0 2.259306 2.111476 -1.031861 13 1 0 4.102100 0.481415 -0.668836 14 1 0 -0.585230 1.990689 -1.387505 15 16 0 -1.793872 0.810797 0.356728 16 8 0 -2.282158 1.490852 1.536247 17 8 0 -2.727272 0.488746 -0.700285 18 1 0 -0.272362 2.695251 0.184046 19 1 0 -1.018554 -0.868349 1.929838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402205 0.000000 3 C 2.413640 1.393333 0.000000 4 C 2.794004 2.437235 1.419034 0.000000 5 C 2.428949 2.817945 2.437233 1.393315 0.000000 6 C 1.395919 2.428950 2.794009 2.413622 1.402201 7 H 4.203720 2.889074 2.161171 3.225165 4.441607 8 H 1.089414 2.158625 3.399259 3.883409 3.414913 9 H 2.164763 1.088432 2.158950 3.427654 3.906368 10 C 3.815840 2.551933 1.490571 2.460034 3.757376 11 C 4.281115 3.757373 2.460026 1.490551 2.551880 12 H 3.414455 3.906367 3.427649 2.158932 1.088431 13 H 2.157638 3.414918 3.883416 3.399237 2.158616 14 H 4.827411 4.440978 3.224695 2.161050 2.889085 15 S 4.969022 3.969649 2.604644 2.604670 3.969662 16 O 5.832884 4.828252 3.544614 3.544453 4.827931 17 O 5.832687 4.827930 3.544398 3.544510 4.828137 18 H 4.827711 4.441428 3.225058 2.161030 2.888788 19 H 4.203456 2.889093 2.161098 3.224740 4.440977 6 7 8 9 10 6 C 0.000000 7 H 4.827957 0.000000 8 H 2.157633 4.976688 0.000000 9 H 3.414456 2.868869 2.486934 0.000000 10 C 4.281138 1.109915 4.704646 2.802283 0.000000 11 C 3.815792 3.482923 5.370265 4.618828 2.699002 12 H 2.164759 5.329462 4.312282 4.994784 4.618819 13 H 1.089415 5.899424 2.484792 4.312289 5.370289 14 H 4.203442 4.037801 5.898802 5.328751 3.482696 15 S 4.969024 2.427914 5.993557 4.477502 1.779477 16 O 5.832738 3.417025 6.829586 5.254569 2.639182 17 O 5.832780 2.705116 6.829300 5.254131 2.639283 18 H 4.203428 4.401016 5.899179 5.329300 3.482892 19 H 4.827415 1.750382 4.976525 2.869212 1.109950 11 12 13 14 15 11 C 0.000000 12 H 2.802216 0.000000 13 H 4.704587 2.486921 0.000000 14 H 1.109933 2.869226 4.976490 0.000000 15 S 1.779572 4.477521 5.993559 2.428026 0.000000 16 O 2.639226 5.254070 6.829356 3.417269 1.446431 17 O 2.639158 5.254442 6.829448 2.704894 1.446454 18 H 1.109914 2.868548 4.976384 1.750448 2.428163 19 H 3.482732 5.328732 5.898819 4.400754 2.428029 16 17 18 19 16 O 0.000000 17 O 2.490866 0.000000 18 H 2.705236 3.417205 0.000000 19 H 2.705077 3.417451 4.037801 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 3.112262 0.697951 0.000114 2 6 0 1.903700 1.408975 0.000148 3 6 0 0.698650 0.709525 0.000048 4 6 0 0.698652 -0.709509 0.000011 5 6 0 1.903676 -1.408970 -0.000179 6 6 0 3.112247 -0.697968 -0.000100 7 1 0 -0.781442 2.019326 0.874352 8 1 0 4.055886 1.242374 0.000268 9 1 0 1.908851 2.497395 0.000176 10 6 0 -0.647540 1.349503 -0.000473 11 6 0 -0.647511 -1.349499 0.000374 12 1 0 1.908807 -2.497389 -0.000297 13 1 0 4.055857 -1.242418 -0.000157 14 1 0 -0.781050 -2.018475 0.875925 15 16 0 -1.807506 0.000052 -0.000001 16 8 0 -2.543142 -0.000365 -1.245393 17 8 0 -2.543048 0.000250 1.245473 18 1 0 -0.781121 -2.019285 -0.874522 19 1 0 -0.781004 2.018515 -0.876030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275559 0.6758314 0.5999837 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 340.9541141623 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000138 -0.000016 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645141012 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9971 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 0.000051592 0.000044904 -0.000035419 2 6 -0.000075525 0.000012772 0.000015281 3 6 0.000011535 -0.000065943 0.000055111 4 6 0.000024617 0.000045230 -0.000042215 5 6 -0.000059426 0.000024851 -0.000011521 6 6 0.000033607 -0.000069495 0.000023967 7 1 0.000006612 -0.000012818 -0.000001283 8 1 -0.000002114 -0.000006520 0.000005482 9 1 0.000007383 -0.000000662 -0.000003719 10 6 -0.000004937 -0.000009858 -0.000010829 11 6 -0.000005944 -0.000018890 0.000014764 12 1 0.000007994 -0.000002279 0.000000401 13 1 0.000001449 0.000007530 -0.000001235 14 1 -0.000000122 0.000008171 0.000003198 15 16 0.000006357 0.000053658 -0.000026189 16 8 -0.000001043 -0.000003745 0.000010285 17 8 0.000008901 -0.000012777 0.000012170 18 1 -0.000013453 0.000005137 -0.000000827 19 1 0.000002517 0.000000733 -0.000007420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075525 RMS 0.000026688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000078794 RMS 0.000016418 Search for a local minimum. Step number 23 out of a maximum of 99 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 16 17 18 19 20 21 22 23 DE= -3.54D-07 DEPred=-3.05D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.02D-02 DXMaxT set to 5.47D-01 ITU= 0 1 1 1 1 1 1 1 0 0 -1 1 1 0 -1 1 0 -1 0 -1 ITU= 1 1 0 Eigenvalues --- 0.00242 0.01149 0.01553 0.01802 0.02079 Eigenvalues --- 0.02092 0.02105 0.02118 0.02129 0.02133 Eigenvalues --- 0.03918 0.05307 0.06201 0.07227 0.08725 Eigenvalues --- 0.10327 0.10714 0.14980 0.15998 0.16000 Eigenvalues --- 0.16002 0.16701 0.17232 0.17957 0.21712 Eigenvalues --- 0.22001 0.22637 0.24248 0.24676 0.28095 Eigenvalues --- 0.29495 0.32148 0.32839 0.33035 0.33184 Eigenvalues --- 0.34860 0.34906 0.34989 0.34996 0.37417 Eigenvalues --- 0.40520 0.41169 0.42024 0.42768 0.44750 Eigenvalues --- 0.45825 0.49009 0.51905 0.83530 0.90340 Eigenvalues --- 6.81015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.46404758D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20051 -0.16095 -0.03595 -0.01212 0.00851 Iteration 1 RMS(Cart)= 0.00037558 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64978 0.00005 0.00005 0.00011 0.00016 2.64994 R2 2.63791 -0.00004 -0.00004 -0.00009 -0.00013 2.63777 R3 2.05869 0.00000 0.00000 0.00001 0.00001 2.05870 R4 2.63302 -0.00003 -0.00003 -0.00010 -0.00013 2.63289 R5 2.05684 0.00000 -0.00001 0.00000 -0.00001 2.05682 R6 2.68158 0.00008 0.00005 0.00011 0.00016 2.68175 R7 2.81677 -0.00001 0.00002 -0.00006 -0.00004 2.81673 R8 2.63298 -0.00001 -0.00005 -0.00004 -0.00009 2.63290 R9 2.81673 0.00002 -0.00001 0.00000 -0.00002 2.81672 R10 2.64978 0.00005 0.00005 0.00012 0.00017 2.64994 R11 2.05684 0.00000 -0.00001 0.00000 -0.00001 2.05683 R12 2.05870 0.00000 0.00000 0.00001 0.00001 2.05871 R13 2.09743 0.00001 0.00005 0.00000 0.00005 2.09749 R14 2.09750 -0.00001 -0.00002 -0.00003 -0.00005 2.09745 R15 2.09747 0.00000 0.00001 -0.00004 -0.00002 2.09745 R16 3.36290 -0.00003 0.00002 -0.00017 -0.00015 3.36275 R17 2.09743 0.00000 -0.00001 0.00005 0.00004 2.09748 R18 2.73336 0.00001 0.00001 0.00003 0.00003 2.73339 R19 2.73340 -0.00001 0.00001 -0.00001 -0.00001 2.73339 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08651 -0.00001 -0.00003 -0.00006 -0.00009 2.08642 A3 2.09410 0.00001 0.00003 0.00007 0.00009 2.09420 A4 2.08390 0.00001 -0.00001 0.00002 0.00001 2.08391 A5 2.09785 -0.00001 -0.00003 -0.00007 -0.00010 2.09776 A6 2.10144 0.00000 0.00003 0.00005 0.00008 2.10152 A7 2.09670 -0.00001 0.00000 0.00000 0.00000 2.09670 A8 2.17191 -0.00003 0.00003 -0.00001 0.00001 2.17192 A9 2.01457 0.00003 -0.00003 0.00001 -0.00002 2.01456 A10 2.09672 -0.00002 0.00001 -0.00002 -0.00002 2.09670 A11 2.01458 0.00004 -0.00002 -0.00002 -0.00004 2.01454 A12 2.17188 -0.00002 0.00001 0.00004 0.00006 2.17194 A13 2.08390 0.00001 0.00000 0.00001 0.00001 2.08391 A14 2.10143 0.00000 0.00003 0.00006 0.00008 2.10152 A15 2.09785 -0.00001 -0.00002 -0.00007 -0.00009 2.09776 A16 2.10258 0.00000 0.00000 -0.00001 -0.00001 2.10257 A17 2.09411 0.00001 0.00002 0.00006 0.00009 2.09420 A18 2.08650 -0.00001 -0.00003 -0.00005 -0.00008 2.08642 A19 1.94743 -0.00002 -0.00002 -0.00012 -0.00014 1.94729 A20 1.94729 0.00000 0.00007 -0.00007 0.00000 1.94729 A21 1.81676 0.00000 0.00001 -0.00002 -0.00002 1.81674 A22 1.94726 -0.00001 0.00000 0.00007 0.00007 1.94734 A23 1.83701 0.00002 0.00005 -0.00001 0.00004 1.83705 A24 1.94725 0.00001 0.00002 0.00006 0.00008 1.94733 A25 1.95931 0.00001 0.00008 0.00003 0.00011 1.95942 A26 1.81688 0.00000 -0.00009 -0.00009 -0.00018 1.81669 A27 1.95951 -0.00002 -0.00005 -0.00006 -0.00011 1.95940 A28 1.90867 0.00001 -0.00003 0.00001 -0.00002 1.90865 A29 1.90857 0.00002 0.00002 0.00006 0.00008 1.90865 A30 2.07459 0.00000 0.00001 0.00004 0.00005 2.07464 D1 0.00007 0.00000 -0.00002 -0.00001 -0.00003 0.00004 D2 -3.14145 -0.00001 -0.00003 -0.00009 -0.00013 -3.14157 D3 -3.14151 0.00000 -0.00003 -0.00004 -0.00007 -3.14158 D4 0.00016 0.00000 -0.00004 -0.00012 -0.00016 0.00000 D5 -0.00009 0.00000 0.00004 -0.00004 0.00001 -0.00008 D6 3.14156 0.00000 0.00001 -0.00004 -0.00002 3.14153 D7 3.14149 0.00000 0.00005 -0.00001 0.00004 3.14154 D8 -0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00004 D9 0.00008 0.00000 -0.00004 0.00002 -0.00001 0.00006 D10 -3.14115 -0.00001 -0.00007 -0.00031 -0.00038 -3.14153 D11 3.14159 0.00000 -0.00002 0.00010 0.00008 -3.14151 D12 0.00036 -0.00001 -0.00005 -0.00023 -0.00028 0.00008 D13 -0.00021 0.00001 0.00007 0.00002 0.00009 -0.00012 D14 3.14124 0.00001 0.00016 0.00017 0.00033 3.14157 D15 3.14105 0.00002 0.00010 0.00032 0.00042 3.14147 D16 -0.00068 0.00002 0.00018 0.00048 0.00066 -0.00002 D17 -1.01186 0.00001 0.00033 -0.00016 0.00017 -1.01169 D18 1.01223 0.00000 0.00036 -0.00030 0.00006 1.01229 D19 2.13008 0.00000 0.00030 -0.00048 -0.00018 2.12990 D20 -2.12901 -0.00001 0.00033 -0.00062 -0.00029 -2.12930 D21 0.00019 -0.00001 -0.00004 -0.00006 -0.00011 0.00008 D22 -3.14150 0.00000 -0.00007 0.00006 -0.00001 -3.14150 D23 -3.14125 -0.00001 -0.00014 -0.00024 -0.00038 3.14156 D24 0.00025 0.00000 -0.00017 -0.00011 -0.00027 -0.00003 D25 -2.12899 0.00000 -0.00066 -0.00025 -0.00091 -2.12990 D26 0.00043 0.00001 -0.00053 -0.00018 -0.00071 -0.00028 D27 2.13009 0.00000 -0.00056 -0.00022 -0.00078 2.12931 D28 1.01246 0.00000 -0.00057 -0.00009 -0.00066 1.01180 D29 -3.14131 0.00002 -0.00044 -0.00002 -0.00046 3.14142 D30 -1.01165 0.00000 -0.00046 -0.00006 -0.00052 -1.01218 D31 -0.00004 0.00000 -0.00001 0.00008 0.00006 0.00002 D32 3.14150 0.00000 0.00002 0.00008 0.00009 3.14159 D33 -3.14154 0.00000 0.00001 -0.00005 -0.00004 -3.14158 D34 0.00000 0.00000 0.00004 -0.00005 -0.00001 -0.00001 D35 1.99185 -0.00001 0.00062 -0.00017 0.00045 1.99230 D36 -1.99207 0.00001 0.00062 -0.00006 0.00056 -1.99150 D37 -2.16975 0.00000 0.00070 -0.00007 0.00063 -2.16912 D38 0.12953 0.00002 0.00070 0.00004 0.00074 0.13027 D39 -0.12985 -0.00001 0.00059 -0.00020 0.00039 -0.12946 D40 2.16942 0.00000 0.00060 -0.00009 0.00051 2.16993 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001556 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-4.487493D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4022 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.419 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4022 -DE/DX = 0.0001 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,19) 1.11 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1099 -DE/DX = 0.0 ! ! R16 R(11,15) 1.7796 -DE/DX = 0.0 ! ! R17 R(11,18) 1.1099 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4686 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.548 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9834 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3985 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1981 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4034 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1322 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4413 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4265 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1333 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4271 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4396 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3986 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4033 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1982 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4689 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9837 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5474 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5794 -DE/DX = 0.0 ! ! A20 A(3,10,19) 111.5713 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.0927 -DE/DX = 0.0 ! ! A22 A(4,11,14) 111.5699 -DE/DX = 0.0 ! ! A23 A(4,11,15) 105.2532 -DE/DX = 0.0 ! ! A24 A(4,11,18) 111.5695 -DE/DX = 0.0 ! ! A25 A(14,11,15) 112.2604 -DE/DX = 0.0 ! ! A26 A(14,11,18) 104.0993 -DE/DX = 0.0 ! ! A27 A(15,11,18) 112.2719 -DE/DX = 0.0 ! ! A28 A(11,15,16) 109.3586 -DE/DX = 0.0 ! ! A29 A(11,15,17) 109.3533 -DE/DX = 0.0 ! ! A30 A(16,15,17) 118.8653 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0039 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9916 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9954 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0092 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0049 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.998 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9943 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0027 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0045 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9746 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -180.0001 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0208 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.012 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.98 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.969 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0391 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -57.9753 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 57.9965 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 122.0446 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -121.9835 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0109 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.9946 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0197 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.0142 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -121.982 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 0.0246 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 122.045 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 58.0096 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 180.0162 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -57.9634 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.0025 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.9945 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.9971 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 114.1245 -DE/DX = 0.0 ! ! D36 D(4,11,15,17) -114.137 -DE/DX = 0.0 ! ! D37 D(14,11,15,16) -124.3173 -DE/DX = 0.0 ! ! D38 D(14,11,15,17) 7.4213 -DE/DX = 0.0 ! ! D39 D(18,11,15,16) -7.4399 -DE/DX = 0.0 ! ! D40 D(18,11,15,17) 124.2987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831417 -1.001947 0.247899 2 6 0 1.532019 -1.335619 0.655829 3 6 0 0.496831 -0.425061 0.454219 4 6 0 0.759214 0.827538 -0.158811 5 6 0 2.053082 1.151926 -0.561310 6 6 0 3.089541 0.230324 -0.354986 7 1 0 -1.331902 -1.572760 0.358388 8 1 0 3.642623 -1.712095 0.404283 9 1 0 1.335747 -2.297634 1.125603 10 6 0 -0.922332 -0.662322 0.843429 11 6 0 -0.423420 1.719747 -0.323381 12 1 0 2.259306 2.111476 -1.031861 13 1 0 4.102100 0.481415 -0.668836 14 1 0 -0.585230 1.990689 -1.387505 15 16 0 -1.793872 0.810797 0.356728 16 8 0 -2.282158 1.490852 1.536247 17 8 0 -2.727272 0.488746 -0.700285 18 1 0 -0.272362 2.695251 0.184046 19 1 0 -1.018554 -0.868349 1.929838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402205 0.000000 3 C 2.413640 1.393333 0.000000 4 C 2.794004 2.437235 1.419034 0.000000 5 C 2.428949 2.817945 2.437233 1.393315 0.000000 6 C 1.395919 2.428950 2.794009 2.413622 1.402201 7 H 4.203720 2.889074 2.161171 3.225165 4.441607 8 H 1.089414 2.158625 3.399259 3.883409 3.414913 9 H 2.164763 1.088432 2.158950 3.427654 3.906368 10 C 3.815840 2.551933 1.490571 2.460034 3.757376 11 C 4.281115 3.757373 2.460026 1.490551 2.551880 12 H 3.414455 3.906367 3.427649 2.158932 1.088431 13 H 2.157638 3.414918 3.883416 3.399237 2.158616 14 H 4.827411 4.440978 3.224695 2.161050 2.889085 15 S 4.969022 3.969649 2.604644 2.604670 3.969662 16 O 5.832884 4.828252 3.544614 3.544453 4.827931 17 O 5.832687 4.827930 3.544398 3.544510 4.828137 18 H 4.827711 4.441428 3.225058 2.161030 2.888788 19 H 4.203456 2.889093 2.161098 3.224740 4.440977 6 7 8 9 10 6 C 0.000000 7 H 4.827957 0.000000 8 H 2.157633 4.976688 0.000000 9 H 3.414456 2.868869 2.486934 0.000000 10 C 4.281138 1.109915 4.704646 2.802283 0.000000 11 C 3.815792 3.482923 5.370265 4.618828 2.699002 12 H 2.164759 5.329462 4.312282 4.994784 4.618819 13 H 1.089415 5.899424 2.484792 4.312289 5.370289 14 H 4.203442 4.037801 5.898802 5.328751 3.482696 15 S 4.969024 2.427914 5.993557 4.477502 1.779477 16 O 5.832738 3.417025 6.829586 5.254569 2.639182 17 O 5.832780 2.705116 6.829300 5.254131 2.639283 18 H 4.203428 4.401016 5.899179 5.329300 3.482892 19 H 4.827415 1.750382 4.976525 2.869212 1.109950 11 12 13 14 15 11 C 0.000000 12 H 2.802216 0.000000 13 H 4.704587 2.486921 0.000000 14 H 1.109933 2.869226 4.976490 0.000000 15 S 1.779572 4.477521 5.993559 2.428026 0.000000 16 O 2.639226 5.254070 6.829356 3.417269 1.446431 17 O 2.639158 5.254442 6.829448 2.704894 1.446454 18 H 1.109914 2.868548 4.976384 1.750448 2.428163 19 H 3.482732 5.328732 5.898819 4.400754 2.428029 16 17 18 19 16 O 0.000000 17 O 2.490866 0.000000 18 H 2.705236 3.417205 0.000000 19 H 2.705077 3.417451 4.037801 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 3.112262 0.697951 0.000114 2 6 0 1.903700 1.408975 0.000148 3 6 0 0.698650 0.709525 0.000048 4 6 0 0.698652 -0.709509 0.000011 5 6 0 1.903676 -1.408970 -0.000179 6 6 0 3.112247 -0.697968 -0.000100 7 1 0 -0.781442 2.019326 0.874352 8 1 0 4.055886 1.242374 0.000268 9 1 0 1.908851 2.497395 0.000176 10 6 0 -0.647540 1.349503 -0.000473 11 6 0 -0.647511 -1.349499 0.000374 12 1 0 1.908807 -2.497389 -0.000297 13 1 0 4.055857 -1.242418 -0.000157 14 1 0 -0.781050 -2.018475 0.875925 15 16 0 -1.807506 0.000052 -0.000001 16 8 0 -2.543142 -0.000365 -1.245393 17 8 0 -2.543048 0.000250 1.245473 18 1 0 -0.781121 -2.019285 -0.874522 19 1 0 -0.781004 2.018515 -0.876030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275559 0.6758314 0.5999837 ********************************************************************** 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 -- -1.17793 -1.11937 -1.04469 -1.03177 -0.99816 Alpha occ. eigenvalues -- -0.91465 -0.89280 -0.79313 -0.76057 -0.72276 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59575 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48036 -0.47609 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00748 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13357 0.13875 0.14562 Alpha virt. eigenvalues -- 0.15939 0.16280 0.16475 0.16963 0.17227 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137224 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169602 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957018 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.957006 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169624 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137203 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.772886 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848854 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842476 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.797098 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797086 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842471 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772879 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555605 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924176 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924187 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772887 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772864 Mulliken charges: 1 1 C -0.137224 2 C -0.169602 3 C 0.042982 4 C 0.042994 5 C -0.169624 6 C -0.137203 7 H 0.227114 8 H 0.151146 9 H 0.157524 10 C -0.797098 11 C -0.797086 12 H 0.157529 13 H 0.151145 14 H 0.227121 15 S 2.444395 16 O -0.924176 17 O -0.924187 18 H 0.227113 19 H 0.227136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013923 2 C -0.012078 3 C 0.042982 4 C 0.042994 5 C -0.012095 6 C 0.013942 10 C -0.342847 11 C -0.342852 15 S 2.444395 16 O -0.924176 17 O -0.924187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5828 Y= 0.0014 Z= -0.0003 Tot= 5.5828 N-N= 3.409541141623D+02 E-N=-6.097500429014D+02 KE=-3.445638566125D+01 1\1\GINC-CX1-140-3-4\FOpt\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\19-Oct-2017\0\ \# opt freq pm6 geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,2.8314168951,-1.0019470828,0.2478993986\C,1.5320188945 ,-1.3356188795,0.6558288406\C,0.4968308508,-0.4250614269,0.4542189857\ C,0.7592136526,0.8275380736,-0.1588113891\C,2.0530818274,1.1519259959, -0.5613100333\C,3.0895406759,0.2303242527,-0.3549855355\H,-1.331901875 7,-1.5727603729,0.3583877705\H,3.6426234929,-1.7120950878,0.4042830717 \H,1.3357465879,-2.2976343138,1.1256033927\C,-0.9223324403,-0.66232181 36,0.8434291682\C,-0.4234199696,1.7197467692,-0.3233809713\H,2.2593061 471,2.1114760947,-1.031860636\H,4.1020999132,0.4814151638,-0.668835614 8\H,-0.5852298899,1.9906894249,-1.38750501\S,-1.7938717342,0.810796953 5,0.356727811\O,-2.282158215,1.4908520825,1.5362465953\O,-2.7272717229 ,0.4887456235,-0.7002845552\H,-0.2723620789,2.6952506782,0.1840464265\ H,-1.0185535507,-0.8683493151,1.9298380045\\Version=ES64L-G09RevD.01\S tate=1-A\HF=-0.1016451\RMSD=9.232e-09\RMSF=2.669e-05\Dipole=2.1225265, -0.534685,-0.1828138\PG=C01 [X(C8H8O2S1)]\\@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 0 minutes 48.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 19 14:22:09 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8314168951,-1.0019470828,0.2478993986 C,0,1.5320188945,-1.3356188795,0.6558288406 C,0,0.4968308508,-0.4250614269,0.4542189857 C,0,0.7592136526,0.8275380736,-0.1588113891 C,0,2.0530818274,1.1519259959,-0.5613100333 C,0,3.0895406759,0.2303242527,-0.3549855355 H,0,-1.3319018757,-1.5727603729,0.3583877705 H,0,3.6426234929,-1.7120950878,0.4042830717 H,0,1.3357465879,-2.2976343138,1.1256033927 C,0,-0.9223324403,-0.6623218136,0.8434291682 C,0,-0.4234199696,1.7197467692,-0.3233809713 H,0,2.2593061471,2.1114760947,-1.031860636 H,0,4.1020999132,0.4814151638,-0.6688356148 H,0,-0.5852298899,1.9906894249,-1.38750501 S,0,-1.7938717342,0.8107969535,0.356727811 O,0,-2.282158215,1.4908520825,1.5362465953 O,0,-2.7272717229,0.4887456235,-0.7002845552 H,0,-0.2723620789,2.6952506782,0.1840464265 H,0,-1.0185535507,-0.8683493151,1.9298380045 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4022 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3959 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.419 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4022 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.11 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.7796 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4686 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.548 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9834 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3985 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.1981 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.4034 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1322 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 124.4413 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 115.4265 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1333 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.4271 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.4396 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3986 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 120.4033 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.1982 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4689 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9837 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.5474 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.5794 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 111.5713 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 104.0927 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 111.5699 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 105.2532 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 111.5695 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 112.2604 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 104.0993 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 112.2719 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 109.3586 calculate D2E/DX2 analytically ! ! A29 A(11,15,17) 109.3533 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 118.8653 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0039 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9916 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9954 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0092 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0049 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.998 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9943 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0027 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0045 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.9746 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9999 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.0208 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.012 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.98 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.969 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0391 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -57.9753 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 57.9965 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 122.0446 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -121.9835 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0109 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.9946 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.9803 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 0.0142 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -121.982 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 0.0246 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 122.045 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 58.0096 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -179.9838 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -57.9634 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.0025 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.9945 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.9971 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 114.1245 calculate D2E/DX2 analytically ! ! D36 D(4,11,15,17) -114.137 calculate D2E/DX2 analytically ! ! D37 D(14,11,15,16) -124.3173 calculate D2E/DX2 analytically ! ! D38 D(14,11,15,17) 7.4213 calculate D2E/DX2 analytically ! ! D39 D(18,11,15,16) -7.4399 calculate D2E/DX2 analytically ! ! D40 D(18,11,15,17) 124.2987 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831417 -1.001947 0.247899 2 6 0 1.532019 -1.335619 0.655829 3 6 0 0.496831 -0.425061 0.454219 4 6 0 0.759214 0.827538 -0.158811 5 6 0 2.053082 1.151926 -0.561310 6 6 0 3.089541 0.230324 -0.354986 7 1 0 -1.331902 -1.572760 0.358388 8 1 0 3.642623 -1.712095 0.404283 9 1 0 1.335747 -2.297634 1.125603 10 6 0 -0.922332 -0.662322 0.843429 11 6 0 -0.423420 1.719747 -0.323381 12 1 0 2.259306 2.111476 -1.031861 13 1 0 4.102100 0.481415 -0.668836 14 1 0 -0.585230 1.990689 -1.387505 15 16 0 -1.793872 0.810797 0.356728 16 8 0 -2.282158 1.490852 1.536247 17 8 0 -2.727272 0.488746 -0.700285 18 1 0 -0.272362 2.695251 0.184046 19 1 0 -1.018554 -0.868349 1.929838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402205 0.000000 3 C 2.413640 1.393333 0.000000 4 C 2.794004 2.437235 1.419034 0.000000 5 C 2.428949 2.817945 2.437233 1.393315 0.000000 6 C 1.395919 2.428950 2.794009 2.413622 1.402201 7 H 4.203720 2.889074 2.161171 3.225165 4.441607 8 H 1.089414 2.158625 3.399259 3.883409 3.414913 9 H 2.164763 1.088432 2.158950 3.427654 3.906368 10 C 3.815840 2.551933 1.490571 2.460034 3.757376 11 C 4.281115 3.757373 2.460026 1.490551 2.551880 12 H 3.414455 3.906367 3.427649 2.158932 1.088431 13 H 2.157638 3.414918 3.883416 3.399237 2.158616 14 H 4.827411 4.440978 3.224695 2.161050 2.889085 15 S 4.969022 3.969649 2.604644 2.604670 3.969662 16 O 5.832884 4.828252 3.544614 3.544453 4.827931 17 O 5.832687 4.827930 3.544398 3.544510 4.828137 18 H 4.827711 4.441428 3.225058 2.161030 2.888788 19 H 4.203456 2.889093 2.161098 3.224740 4.440977 6 7 8 9 10 6 C 0.000000 7 H 4.827957 0.000000 8 H 2.157633 4.976688 0.000000 9 H 3.414456 2.868869 2.486934 0.000000 10 C 4.281138 1.109915 4.704646 2.802283 0.000000 11 C 3.815792 3.482923 5.370265 4.618828 2.699002 12 H 2.164759 5.329462 4.312282 4.994784 4.618819 13 H 1.089415 5.899424 2.484792 4.312289 5.370289 14 H 4.203442 4.037801 5.898802 5.328751 3.482696 15 S 4.969024 2.427914 5.993557 4.477502 1.779477 16 O 5.832738 3.417025 6.829586 5.254569 2.639182 17 O 5.832780 2.705116 6.829300 5.254131 2.639283 18 H 4.203428 4.401016 5.899179 5.329300 3.482892 19 H 4.827415 1.750382 4.976525 2.869212 1.109950 11 12 13 14 15 11 C 0.000000 12 H 2.802216 0.000000 13 H 4.704587 2.486921 0.000000 14 H 1.109933 2.869226 4.976490 0.000000 15 S 1.779572 4.477521 5.993559 2.428026 0.000000 16 O 2.639226 5.254070 6.829356 3.417269 1.446431 17 O 2.639158 5.254442 6.829448 2.704894 1.446454 18 H 1.109914 2.868548 4.976384 1.750448 2.428163 19 H 3.482732 5.328732 5.898819 4.400754 2.428029 16 17 18 19 16 O 0.000000 17 O 2.490866 0.000000 18 H 2.705236 3.417205 0.000000 19 H 2.705077 3.417451 4.037801 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 3.112262 0.697951 0.000114 2 6 0 1.903700 1.408975 0.000148 3 6 0 0.698650 0.709525 0.000048 4 6 0 0.698652 -0.709509 0.000011 5 6 0 1.903676 -1.408970 -0.000179 6 6 0 3.112247 -0.697968 -0.000100 7 1 0 -0.781442 2.019326 0.874352 8 1 0 4.055886 1.242374 0.000268 9 1 0 1.908851 2.497395 0.000176 10 6 0 -0.647540 1.349503 -0.000473 11 6 0 -0.647511 -1.349499 0.000374 12 1 0 1.908807 -2.497389 -0.000297 13 1 0 4.055857 -1.242418 -0.000157 14 1 0 -0.781050 -2.018475 0.875925 15 16 0 -1.807506 0.000052 -0.000001 16 8 0 -2.543142 -0.000365 -1.245393 17 8 0 -2.543048 0.000250 1.245473 18 1 0 -0.781121 -2.019285 -0.874522 19 1 0 -0.781004 2.018515 -0.876030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275559 0.6758314 0.5999837 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 340.9541141623 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: "chk.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) = -0.101645141011 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11937 -1.04469 -1.03177 -0.99816 Alpha occ. eigenvalues -- -0.91465 -0.89280 -0.79313 -0.76057 -0.72276 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59575 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48036 -0.47609 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00748 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13357 0.13875 0.14562 Alpha virt. eigenvalues -- 0.15939 0.16280 0.16475 0.16963 0.17227 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137224 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169602 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.957005 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169624 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137203 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.772886 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848854 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842476 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.797098 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797086 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842471 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772879 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555605 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924176 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924187 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772887 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772864 Mulliken charges: 1 1 C -0.137224 2 C -0.169602 3 C 0.042981 4 C 0.042995 5 C -0.169624 6 C -0.137203 7 H 0.227114 8 H 0.151146 9 H 0.157524 10 C -0.797098 11 C -0.797086 12 H 0.157529 13 H 0.151145 14 H 0.227121 15 S 2.444395 16 O -0.924176 17 O -0.924187 18 H 0.227113 19 H 0.227136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013923 2 C -0.012078 3 C 0.042981 4 C 0.042995 5 C -0.012095 6 C 0.013942 10 C -0.342847 11 C -0.342852 15 S 2.444395 16 O -0.924176 17 O -0.924187 APT charges: 1 1 C -0.187410 2 C -0.189974 3 C 0.135044 4 C 0.135066 5 C -0.190031 6 C -0.187340 7 H 0.271850 8 H 0.190321 9 H 0.187805 10 C -1.152541 11 C -1.152470 12 H 0.187812 13 H 0.190318 14 H 0.271818 15 S 3.461331 16 O -1.257592 17 O -1.257593 18 H 0.271831 19 H 0.271841 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002910 2 C -0.002169 3 C 0.135044 4 C 0.135066 5 C -0.002219 6 C 0.002977 10 C -0.608851 11 C -0.608821 15 S 3.461331 16 O -1.257592 17 O -1.257593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5828 Y= 0.0014 Z= -0.0003 Tot= 5.5828 N-N= 3.409541141623D+02 E-N=-6.097500429012D+02 KE=-3.445638566071D+01 Exact polarizability: 112.846 0.000 89.451 -0.001 0.005 42.433 Approx polarizability: 83.514 0.000 79.044 -0.001 0.006 32.956 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 --- -3.2205 -1.3812 -0.7903 -0.0094 0.1680 0.3667 Low frequencies --- 51.5685 127.8843 230.3356 Diagonal vibrational polarizability: 47.8177879 41.0166541 108.7907517 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 -- 51.5684 127.8843 230.3356 Red. masses -- 5.0466 3.8457 3.5021 Frc consts -- 0.0079 0.0371 0.1095 IR Inten -- 7.7729 0.0000 12.2083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 2 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 11 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 14 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 19 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.4013 298.7402 299.2683 Red. masses -- 3.2576 10.8265 5.8765 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0000 13.1213 20.9241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 2 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 3 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 4 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 5 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 6 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 7 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 8 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 9 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.38 0.04 0.00 10 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 11 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 12 1 0.00 0.00 -0.03 0.22 0.03 0.00 -0.37 0.04 0.00 13 1 0.00 0.00 -0.09 0.23 -0.02 0.00 -0.14 -0.28 0.00 14 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 19 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9295 404.0492 450.0161 Red. masses -- 2.6823 2.5579 6.7350 Frc consts -- 0.1669 0.2460 0.8036 IR Inten -- 7.9722 14.2779 151.1726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 7 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 8 1 0.00 0.00 0.04 0.00 0.00 0.11 -0.11 0.15 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 11 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 0.00 0.00 0.04 0.00 0.00 0.11 0.11 0.15 0.00 14 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 19 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9159 495.8737 535.1946 Red. masses -- 2.3523 12.6011 6.0900 Frc consts -- 0.2868 1.8256 1.0278 IR Inten -- 0.0000 151.6159 0.4658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 2 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 3 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 4 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 5 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 6 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 7 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.28 -0.12 0.01 8 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 11 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 14 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.28 -0.12 0.01 19 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9520 637.9390 796.5363 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9726 0.0000 43.7005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 2 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 5 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 6 6 -0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 0.16 -0.21 0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 8 1 -0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 9 1 -0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 10 6 0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 11 6 0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 12 1 -0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 13 1 -0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 14 1 0.16 0.21 0.02 0.18 0.22 0.15 0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.09 0.00 -0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 0.01 0.00 -0.01 0.00 0.01 18 1 0.16 0.21 -0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 19 1 0.16 -0.21 -0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.8931 824.6029 850.0301 Red. masses -- 4.5347 5.8578 6.3766 Frc consts -- 1.7010 2.3468 2.7146 IR Inten -- 38.4306 11.9852 198.6188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 2 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 3 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 4 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 5 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 6 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 7 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 8 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 9 1 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 10 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 11 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 12 1 0.03 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 13 1 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 14 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 15 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 16 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 17 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 18 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 19 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 19 20 21 A A A Frequencies -- 874.6255 885.1533 900.1942 Red. masses -- 1.4867 2.9391 1.8409 Frc consts -- 0.6700 1.3568 0.8789 IR Inten -- 0.0001 11.8614 61.7104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 7 1 0.06 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 8 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 11 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 14 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 0.06 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 19 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.2327 956.4878 983.6207 Red. masses -- 1.4437 1.4837 1.6451 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9689 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 6 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 14 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 19 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.4456 1036.0623 1052.3991 Red. masses -- 15.5929 1.2137 1.1908 Frc consts -- 9.7172 0.7676 0.7770 IR Inten -- 438.1172 93.1726 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 3 6 -0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 4 6 -0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 5 6 0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 6 6 -0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.12 -0.07 0.05 0.48 0.00 0.05 -0.49 -0.02 -0.04 8 1 0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 9 1 -0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 10 6 -0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 11 6 -0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 12 1 -0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 13 1 0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 14 1 0.12 0.07 0.05 0.48 0.00 0.05 0.49 -0.02 0.04 15 16 -0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 0.02 0.00 -0.03 0.00 0.00 0.00 18 1 0.11 0.07 -0.05 -0.48 0.00 0.05 -0.49 0.02 0.04 19 1 0.11 -0.07 -0.05 -0.48 0.00 0.05 0.49 0.02 -0.04 28 29 30 A A A Frequencies -- 1076.1825 1137.0061 1146.4687 Red. masses -- 3.4450 1.4864 1.5243 Frc consts -- 2.3508 1.1321 1.1805 IR Inten -- 77.0535 16.6814 7.7232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 2 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 3 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 4 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 5 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 6 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 7 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 8 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 9 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 10 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 11 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 12 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 13 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 14 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 19 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.7094 1204.2364 1209.1155 Red. masses -- 6.3956 1.1306 1.1625 Frc consts -- 5.2977 0.9660 1.0013 IR Inten -- 627.7074 130.4377 30.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 7 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.34 0.27 8 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.16 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 10 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 11 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.16 0.00 14 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.34 0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.34 -0.27 19 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.35 -0.27 34 35 36 A A A Frequencies -- 1219.2426 1232.4001 1246.5529 Red. masses -- 1.1971 1.2282 1.3714 Frc consts -- 1.0484 1.0991 1.2555 IR Inten -- 56.0560 120.3317 290.4548 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 2 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 3 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 4 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 5 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 6 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 7 1 0.39 -0.14 0.18 0.14 -0.16 0.17 -0.39 0.08 -0.15 8 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.27 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 11 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.15 -0.22 0.00 -0.25 -0.43 0.00 -0.21 -0.27 0.00 14 1 -0.39 -0.15 -0.18 0.14 0.16 0.17 -0.39 -0.09 -0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.39 -0.15 0.18 0.14 0.16 -0.17 -0.39 -0.09 0.15 19 1 0.40 -0.15 -0.18 0.14 -0.16 -0.17 -0.39 0.09 0.14 37 38 39 A A A Frequencies -- 1256.0966 1288.6177 1374.2159 Red. masses -- 1.9391 1.5771 3.9691 Frc consts -- 1.8026 1.5430 4.4162 IR Inten -- 51.9360 0.2380 58.2664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 2 6 0.02 0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 3 6 0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 4 6 -0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 5 6 -0.02 0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 6 6 0.01 0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 7 1 -0.03 -0.11 0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 8 1 -0.06 0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 9 1 0.62 0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 10 6 -0.09 0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 11 6 0.09 0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 12 1 -0.62 0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 13 1 0.06 0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 14 1 0.03 -0.11 -0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 15 16 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 18 1 0.03 -0.11 0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 19 1 -0.03 -0.11 -0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 40 41 42 A A A Frequencies -- 1498.5680 1519.3945 1641.9188 Red. masses -- 5.1550 5.5912 10.3554 Frc consts -- 6.8208 7.6050 16.4482 IR Inten -- 6.2298 78.3898 0.7055 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.17 0.00 -0.06 -0.07 0.00 -0.11 0.45 0.00 2 6 -0.07 0.19 0.00 0.23 0.01 0.00 -0.07 -0.21 0.00 3 6 -0.21 -0.07 0.00 -0.22 0.29 0.00 0.21 0.34 0.00 4 6 0.21 -0.07 0.00 -0.22 -0.29 0.00 0.21 -0.34 0.00 5 6 0.07 0.19 0.00 0.23 -0.01 0.00 -0.07 0.21 0.00 6 6 -0.25 -0.17 0.00 -0.06 0.07 0.00 -0.11 -0.45 0.00 7 1 -0.05 -0.03 0.01 0.13 -0.02 0.02 0.09 0.02 0.02 8 1 -0.17 0.50 0.00 -0.16 0.14 0.00 0.15 -0.11 0.00 9 1 0.01 0.16 0.00 -0.46 0.03 0.00 0.08 -0.12 0.00 10 6 0.08 -0.01 0.00 0.08 -0.07 0.00 -0.05 0.00 0.00 11 6 -0.08 -0.01 0.00 0.08 0.07 0.00 -0.05 0.00 0.00 12 1 -0.01 0.16 0.00 -0.46 -0.03 0.00 0.08 0.12 0.00 13 1 0.17 0.50 0.00 -0.16 -0.14 0.00 0.15 0.11 0.00 14 1 0.05 -0.03 -0.01 0.13 0.02 0.02 0.09 -0.02 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.03 0.01 0.13 0.02 -0.02 0.09 -0.02 -0.02 19 1 -0.05 -0.03 -0.01 0.13 -0.02 -0.02 0.09 0.02 -0.02 43 44 45 A A A Frequencies -- 1659.9020 2657.8893 2659.1936 Red. masses -- 11.3508 1.0841 1.0854 Frc consts -- 18.4264 4.5121 4.5219 IR Inten -- 2.6481 0.0847 326.1836 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.02 -0.03 -0.07 0.33 0.38 -0.07 0.31 0.37 8 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 11 6 0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 12 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.02 0.03 0.07 0.32 -0.37 -0.07 -0.32 0.38 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.02 -0.03 -0.07 -0.32 -0.37 0.07 0.32 0.38 19 1 0.03 0.02 0.03 0.07 -0.33 0.38 0.07 -0.31 0.37 46 47 48 A A A Frequencies -- 2740.0735 2745.4330 2747.2173 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3872 24.1493 4.4149 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 0.04 0.03 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 7 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 -0.01 0.05 0.06 8 1 -0.06 -0.03 0.00 0.02 0.01 0.00 -0.55 -0.32 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 10 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 11 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 13 1 0.06 -0.03 0.00 0.02 -0.01 0.00 0.55 -0.32 0.00 14 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 0.01 0.05 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 0.01 0.05 0.06 19 1 0.06 -0.29 0.39 0.06 -0.29 0.38 -0.01 0.05 -0.06 49 50 51 A A A Frequencies -- 2753.8419 2758.2969 2767.5589 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.5962 331.0415 81.7680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 2 6 0.00 0.03 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 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 -0.04 0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 7 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 8 1 0.45 0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 9 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 1 0.45 -0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 14 1 0.01 0.05 -0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.05 0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 19 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.026222670.401383007.98397 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00003 Z 0.00000 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52756 0.67583 0.59998 Zero-point vibrational energy 357596.6 (Joules/Mol) 85.46764 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.20 184.00 331.40 378.98 429.82 (Kelvin) 430.58 467.50 581.34 647.47 654.52 713.45 770.02 844.49 917.85 1146.04 1147.99 1186.42 1223.00 1258.39 1273.54 1295.18 1313.94 1376.17 1415.21 1479.70 1490.66 1514.17 1548.38 1635.90 1649.51 1705.97 1732.63 1739.65 1754.22 1773.15 1793.51 1807.24 1854.03 1977.19 2156.10 2186.07 2362.35 2388.23 3824.11 3825.98 3942.35 3950.06 3952.63 3962.16 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145234 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043589 Sum of electronic and thermal Enthalpies= 0.044533 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.136 35.996 93.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.337 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176775D-46 -46.752579 -107.651793 Total V=0 0.786249D+16 15.895560 36.600880 Vib (Bot) 0.240867D-60 -60.618223 -139.578617 Vib (Bot) 1 0.400810D+01 0.602938 1.388317 Vib (Bot) 2 0.159498D+01 0.202755 0.466860 Vib (Bot) 3 0.854968D+00 -0.068050 -0.156692 Vib (Bot) 4 0.736158D+00 -0.133029 -0.306310 Vib (Bot) 5 0.637047D+00 -0.195829 -0.450912 Vib (Bot) 6 0.635734D+00 -0.196725 -0.452975 Vib (Bot) 7 0.576819D+00 -0.238960 -0.550226 Vib (Bot) 8 0.439814D+00 -0.356731 -0.821403 Vib (Bot) 9 0.381064D+00 -0.419002 -0.964787 Vib (Bot) 10 0.375457D+00 -0.425440 -0.979611 Vib (Bot) 11 0.332653D+00 -0.478008 -1.100654 Vib (Bot) 12 0.297376D+00 -0.526694 -1.212758 Vib (Bot) 13 0.257806D+00 -0.588707 -1.355547 Vib (V=0) 0.107131D+03 2.029917 4.674056 Vib (V=0) 1 0.453916D+01 0.656976 1.512743 Vib (V=0) 2 0.217151D+01 0.336762 0.775424 Vib (V=0) 3 0.149044D+01 0.173314 0.399071 Vib (V=0) 4 0.138990D+01 0.142985 0.329235 Vib (V=0) 5 0.130983D+01 0.117216 0.269899 Vib (V=0) 6 0.130880D+01 0.116873 0.269111 Vib (V=0) 7 0.126336D+01 0.101528 0.233776 Vib (V=0) 8 0.116591D+01 0.066665 0.153502 Vib (V=0) 9 0.112866D+01 0.052562 0.121029 Vib (V=0) 10 0.112527D+01 0.051258 0.118027 Vib (V=0) 11 0.110055D+01 0.041609 0.095809 Vib (V=0) 12 0.108175D+01 0.034127 0.078580 Vib (V=0) 13 0.106255D+01 0.026350 0.060673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857293D+06 5.933130 13.661536 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051592 0.000044903 -0.000035418 2 6 -0.000075523 0.000012772 0.000015280 3 6 0.000011535 -0.000065941 0.000055112 4 6 0.000024616 0.000045229 -0.000042215 5 6 -0.000059425 0.000024852 -0.000011522 6 6 0.000033606 -0.000069494 0.000023966 7 1 0.000006612 -0.000012818 -0.000001284 8 1 -0.000002114 -0.000006520 0.000005482 9 1 0.000007383 -0.000000662 -0.000003719 10 6 -0.000004937 -0.000009858 -0.000010829 11 6 -0.000005944 -0.000018890 0.000014764 12 1 0.000007994 -0.000002279 0.000000401 13 1 0.000001449 0.000007530 -0.000001235 14 1 -0.000000122 0.000008170 0.000003198 15 16 0.000006357 0.000053657 -0.000026188 16 8 -0.000001043 -0.000003745 0.000010284 17 8 0.000008901 -0.000012776 0.000012170 18 1 -0.000013453 0.000005137 -0.000000827 19 1 0.000002516 0.000000733 -0.000007420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075523 RMS 0.000026688 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078793 RMS 0.000016417 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 --- 0.00206 0.00749 0.01185 0.01238 0.01438 Eigenvalues --- 0.01959 0.02253 0.02757 0.02782 0.03023 Eigenvalues --- 0.03674 0.03887 0.04557 0.05272 0.07027 Eigenvalues --- 0.08571 0.08951 0.10486 0.10763 0.10946 Eigenvalues --- 0.10965 0.14368 0.14862 0.14947 0.15484 Eigenvalues --- 0.15546 0.16751 0.17861 0.20288 0.23177 Eigenvalues --- 0.25172 0.25242 0.25913 0.26392 0.26465 Eigenvalues --- 0.27428 0.27739 0.28086 0.29084 0.35963 Eigenvalues --- 0.38570 0.43168 0.46560 0.49177 0.51132 Eigenvalues --- 0.51741 0.53676 0.54451 0.68521 0.81905 Eigenvalues --- 6.51802 Angle between quadratic step and forces= 67.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034950 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64978 0.00005 0.00000 0.00025 0.00025 2.65004 R2 2.63791 -0.00004 0.00000 -0.00024 -0.00024 2.63767 R3 2.05869 0.00000 0.00000 0.00001 0.00001 2.05870 R4 2.63302 -0.00003 0.00000 -0.00022 -0.00022 2.63280 R5 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R6 2.68158 0.00008 0.00000 0.00029 0.00029 2.68187 R7 2.81677 -0.00001 0.00000 -0.00003 -0.00003 2.81674 R8 2.63298 -0.00001 0.00000 -0.00018 -0.00018 2.63280 R9 2.81673 0.00002 0.00000 0.00001 0.00001 2.81674 R10 2.64978 0.00005 0.00000 0.00026 0.00026 2.65004 R11 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R12 2.05870 0.00000 0.00000 0.00001 0.00001 2.05870 R13 2.09743 0.00001 0.00000 0.00003 0.00003 2.09747 R14 2.09750 -0.00001 0.00000 -0.00003 -0.00003 2.09747 R15 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 R16 3.36290 -0.00003 0.00000 -0.00012 -0.00012 3.36278 R17 2.09743 0.00000 0.00000 0.00004 0.00004 2.09747 R18 2.73336 0.00001 0.00000 0.00002 0.00002 2.73338 R19 2.73340 -0.00001 0.00000 -0.00002 -0.00002 2.73338 A1 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A2 2.08651 -0.00001 0.00000 -0.00017 -0.00017 2.08634 A3 2.09410 0.00001 0.00000 0.00017 0.00017 2.09428 A4 2.08390 0.00001 0.00000 0.00003 0.00003 2.08393 A5 2.09785 -0.00001 0.00000 -0.00018 -0.00018 2.09768 A6 2.10144 0.00000 0.00000 0.00015 0.00015 2.10158 A7 2.09670 -0.00001 0.00000 -0.00001 -0.00001 2.09669 A8 2.17191 -0.00003 0.00000 0.00006 0.00006 2.17197 A9 2.01457 0.00003 0.00000 -0.00005 -0.00005 2.01453 A10 2.09672 -0.00002 0.00000 -0.00003 -0.00003 2.09669 A11 2.01458 0.00004 0.00000 -0.00006 -0.00006 2.01453 A12 2.17188 -0.00002 0.00000 0.00009 0.00009 2.17197 A13 2.08390 0.00001 0.00000 0.00003 0.00003 2.08393 A14 2.10143 0.00000 0.00000 0.00015 0.00015 2.10158 A15 2.09785 -0.00001 0.00000 -0.00018 -0.00018 2.09768 A16 2.10258 0.00000 0.00000 -0.00001 -0.00001 2.10257 A17 2.09411 0.00001 0.00000 0.00017 0.00017 2.09428 A18 2.08650 -0.00001 0.00000 -0.00016 -0.00016 2.08634 A19 1.94743 -0.00002 0.00000 -0.00011 -0.00011 1.94732 A20 1.94729 0.00000 0.00000 0.00003 0.00003 1.94732 A21 1.81676 0.00000 0.00000 -0.00002 -0.00002 1.81673 A22 1.94726 -0.00001 0.00000 0.00006 0.00006 1.94732 A23 1.83701 0.00002 0.00000 0.00006 0.00006 1.83707 A24 1.94725 0.00001 0.00000 0.00006 0.00006 1.94732 A25 1.95931 0.00001 0.00000 0.00008 0.00008 1.95940 A26 1.81688 0.00000 0.00000 -0.00014 -0.00014 1.81673 A27 1.95951 -0.00002 0.00000 -0.00012 -0.00012 1.95940 A28 1.90867 0.00001 0.00000 0.00000 0.00000 1.90867 A29 1.90857 0.00002 0.00000 0.00010 0.00010 1.90867 A30 2.07459 0.00000 0.00000 0.00004 0.00004 2.07463 D1 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D2 -3.14145 -0.00001 0.00000 -0.00015 -0.00015 -3.14159 D3 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D4 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D5 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D6 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D7 3.14149 0.00000 0.00000 0.00010 0.00010 -3.14159 D8 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D9 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D10 -3.14115 -0.00001 0.00000 -0.00044 -0.00044 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00036 -0.00001 0.00000 -0.00036 -0.00036 0.00000 D13 -0.00021 0.00001 0.00000 0.00021 0.00021 0.00000 D14 3.14124 0.00001 0.00000 0.00035 0.00035 -3.14159 D15 3.14105 0.00002 0.00000 0.00054 0.00054 -3.14159 D16 -0.00068 0.00002 0.00000 0.00068 0.00068 0.00000 D17 -1.01186 0.00001 0.00000 -0.00015 -0.00015 -1.01201 D18 1.01223 0.00000 0.00000 -0.00022 -0.00022 1.01201 D19 2.13008 0.00000 0.00000 -0.00049 -0.00049 2.12959 D20 -2.12901 -0.00001 0.00000 -0.00057 -0.00057 -2.12959 D21 0.00019 -0.00001 0.00000 -0.00019 -0.00019 0.00000 D22 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D23 -3.14125 -0.00001 0.00000 -0.00034 -0.00034 3.14159 D24 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D25 -2.12899 0.00000 0.00000 -0.00060 -0.00060 -2.12959 D26 0.00043 0.00001 0.00000 -0.00043 -0.00043 0.00000 D27 2.13009 0.00000 0.00000 -0.00050 -0.00050 2.12959 D28 1.01246 0.00000 0.00000 -0.00045 -0.00045 1.01201 D29 -3.14131 0.00002 0.00000 -0.00028 -0.00028 3.14159 D30 -1.01165 0.00000 0.00000 -0.00035 -0.00035 -1.01201 D31 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D32 3.14150 0.00000 0.00000 0.00010 0.00010 3.14159 D33 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 1.99185 -0.00001 0.00000 0.00005 0.00005 1.99189 D36 -1.99207 0.00001 0.00000 0.00017 0.00017 -1.99189 D37 -2.16975 0.00000 0.00000 0.00020 0.00020 -2.16954 D38 0.12953 0.00002 0.00000 0.00033 0.00033 0.12985 D39 -0.12985 -0.00001 0.00000 0.00000 0.00000 -0.12985 D40 2.16942 0.00000 0.00000 0.00012 0.00012 2.16954 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001156 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-6.059199D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4022 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.419 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4022 -DE/DX = 0.0001 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,19) 1.11 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1099 -DE/DX = 0.0 ! ! R16 R(11,15) 1.7796 -DE/DX = 0.0 ! ! R17 R(11,18) 1.1099 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4686 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.548 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9834 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3985 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1981 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4034 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1322 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4413 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4265 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1333 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4271 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4396 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3986 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4033 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1982 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4689 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9837 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5474 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5794 -DE/DX = 0.0 ! ! A20 A(3,10,19) 111.5713 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.0927 -DE/DX = 0.0 ! ! A22 A(4,11,14) 111.5699 -DE/DX = 0.0 ! ! A23 A(4,11,15) 105.2532 -DE/DX = 0.0 ! ! A24 A(4,11,18) 111.5695 -DE/DX = 0.0 ! ! A25 A(14,11,15) 112.2604 -DE/DX = 0.0 ! ! A26 A(14,11,18) 104.0993 -DE/DX = 0.0 ! ! A27 A(15,11,18) 112.2719 -DE/DX = 0.0 ! ! A28 A(11,15,16) 109.3586 -DE/DX = 0.0 ! ! A29 A(11,15,17) 109.3533 -DE/DX = 0.0 ! ! A30 A(16,15,17) 118.8653 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0039 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9916 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9954 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0092 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0049 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -180.002 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -180.0057 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0027 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0045 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0254 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0208 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.012 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -180.02 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -180.031 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0391 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -57.9753 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 57.9965 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 122.0446 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -121.9835 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0109 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.0054 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0197 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.0142 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -121.982 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 0.0246 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 122.045 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 58.0096 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 180.0162 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -57.9634 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.0025 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.9945 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 180.0029 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 114.1245 -DE/DX = 0.0 ! ! D36 D(4,11,15,17) -114.137 -DE/DX = 0.0 ! ! D37 D(14,11,15,16) -124.3173 -DE/DX = 0.0 ! ! D38 D(14,11,15,17) 7.4213 -DE/DX = 0.0 ! ! D39 D(18,11,15,16) -7.4399 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 19 14:22:12 2017.