Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043950/Gau-40259.inp" -scrdir="/home/scan-user-1/run/10043950/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 40260. 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 20-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1253877.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 -2.10526 0.60372 0. C -0.7101 0.60372 0. C -0.01257 1.81147 0. C -0.71022 3.01998 -0.0012 C -2.10504 3.0199 -0.00168 C -2.80265 1.81169 -0.00068 H -2.65502 -0.3486 0.00045 H -0.1606 -0.3488 0.00132 H -2.65517 3.97218 -0.00263 H -3.90225 1.81187 -0.00086 C 1.52743 1.81158 0.00089 H 1.88468 1.82399 -1.00764 H 1.88388 0.93182 0.49473 C 0.06028 4.35336 -0.00128 H 0.63831 4.43134 0.89577 H -0.6337 5.16632 -0.0502 S 1.28953 3.81349 0.49925 O 1.41082 2.71577 0.55043 O 2.10899 4.72724 0.63932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,11) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,14) 1.54 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,18) 1.0645 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,17) 1.4328 estimate D2E/DX2 ! ! R19 R(17,18) 1.1056 estimate D2E/DX2 ! ! R20 R(17,19) 1.2353 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,11) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(3,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(3,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(3,11,18) 83.7313 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,18) 120.8843 estimate D2E/DX2 ! ! A24 A(13,11,18) 119.776 estimate D2E/DX2 ! ! A25 A(4,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(4,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(4,14,17) 95.9109 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 43.2093 estimate D2E/DX2 ! ! A30 A(16,14,17) 149.1669 estimate D2E/DX2 ! ! A31 A(14,17,18) 118.9728 estimate D2E/DX2 ! ! A32 A(14,17,19) 109.2689 estimate D2E/DX2 ! ! A33 A(18,17,19) 131.0249 estimate D2E/DX2 ! ! A34 A(11,18,17) 146.2507 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,11) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -179.9964 estimate D2E/DX2 ! ! D15 D(11,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(11,3,4,14) -0.0151 estimate D2E/DX2 ! ! D17 D(2,3,11,12) 90.7228 estimate D2E/DX2 ! ! D18 D(2,3,11,13) -29.2772 estimate D2E/DX2 ! ! D19 D(2,3,11,18) -148.6879 estimate D2E/DX2 ! ! D20 D(4,3,11,12) -89.2585 estimate D2E/DX2 ! ! D21 D(4,3,11,13) 150.7415 estimate D2E/DX2 ! ! D22 D(4,3,11,18) 31.3308 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D25 D(14,4,5,6) -179.9563 estimate D2E/DX2 ! ! D26 D(14,4,5,9) 0.0311 estimate D2E/DX2 ! ! D27 D(3,4,14,15) -62.7231 estimate D2E/DX2 ! ! D28 D(3,4,14,16) 177.2769 estimate D2E/DX2 ! ! D29 D(3,4,14,17) -20.5055 estimate D2E/DX2 ! ! D30 D(5,4,14,15) 117.2464 estimate D2E/DX2 ! ! D31 D(5,4,14,16) -2.7536 estimate D2E/DX2 ! ! D32 D(5,4,14,17) 159.4639 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! ! D37 D(3,11,18,17) -88.042 estimate D2E/DX2 ! ! D38 D(12,11,18,17) 20.9262 estimate D2E/DX2 ! ! D39 D(13,11,18,17) 163.0835 estimate D2E/DX2 ! ! D40 D(4,14,17,18) 10.8387 estimate D2E/DX2 ! ! D41 D(4,14,17,19) -177.9073 estimate D2E/DX2 ! ! D42 D(15,14,17,18) 123.1256 estimate D2E/DX2 ! ! D43 D(15,14,17,19) -65.6204 estimate D2E/DX2 ! ! D44 D(16,14,17,18) 156.6593 estimate D2E/DX2 ! ! D45 D(16,14,17,19) -32.0867 estimate D2E/DX2 ! ! D46 D(14,17,18,11) 69.6432 estimate D2E/DX2 ! ! D47 D(19,17,18,11) -99.3889 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105263 0.603715 0.000000 2 6 0 -0.710103 0.603715 0.000000 3 6 0 -0.012565 1.811466 0.000000 4 6 0 -0.710219 3.019975 -0.001199 5 6 0 -2.105044 3.019897 -0.001678 6 6 0 -2.802645 1.811691 -0.000682 7 1 0 -2.655022 -0.348602 0.000450 8 1 0 -0.160595 -0.348798 0.001315 9 1 0 -2.655166 3.972178 -0.002631 10 1 0 -3.902249 1.811874 -0.000862 11 6 0 1.527435 1.811578 0.000888 12 1 0 1.884682 1.823994 -1.007636 13 1 0 1.883881 0.931824 0.494728 14 6 0 0.060285 4.353363 -0.001282 15 1 0 0.638313 4.431336 0.895772 16 1 0 -0.633700 5.166316 -0.050196 17 16 0 1.289531 3.813488 0.499246 18 8 0 1.410818 2.715773 0.550435 19 8 0 2.108994 4.727235 0.639315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 3.828241 2.542737 1.540000 2.543093 3.828178 12 H 4.292327 3.039296 2.148263 3.029323 4.284863 13 H 4.033073 2.661046 2.148263 3.366849 4.529679 14 C 4.330065 3.827971 2.542941 1.540000 2.542987 15 H 4.793776 4.155877 2.844251 2.148263 3.213033 16 H 4.794303 4.563516 3.412235 2.148263 2.602752 17 S 4.698566 3.814502 2.439835 2.208871 3.521911 18 O 4.138429 3.043366 1.773913 2.212609 3.571919 19 O 5.930607 5.035817 3.662164 3.357522 4.591731 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 2.165516 4.320781 4.989362 0.000000 10 H 1.099604 2.494641 4.320704 2.494420 0.000000 11 C 4.330080 4.707369 2.741654 4.707691 5.429684 12 H 4.794282 5.132769 3.149947 5.122006 5.873867 13 H 4.794072 4.741882 2.462383 5.485806 5.873619 14 C 3.828376 5.429675 4.707347 2.742076 4.707530 15 H 4.416600 5.873283 4.928284 3.444554 5.318104 16 H 3.995032 5.873893 5.535608 2.348308 4.683815 17 S 4.582906 5.755979 4.435699 3.979661 5.586694 18 O 4.344464 5.120931 3.487473 4.291464 5.417531 19 O 5.747538 6.990574 5.596802 4.866151 6.711498 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.934826 3.277023 3.908767 0.000000 15 H 2.907660 3.460437 3.736156 1.070000 0.000000 16 H 3.990912 4.293024 4.956418 1.070000 1.747303 17 S 2.076681 2.565733 2.942323 1.432843 0.981353 18 O 1.064505 1.856718 1.846447 2.193178 1.912897 19 O 3.040865 3.345381 3.804830 2.178842 1.521916 16 17 18 19 16 H 0.000000 17 S 2.414715 0.000000 18 O 3.247456 1.105581 0.000000 19 O 2.861920 1.235343 2.131039 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 -2.975123 0.472391 -0.128889 2 6 0 -1.851988 1.291698 -0.011527 3 6 0 -0.586343 0.723816 0.132951 4 6 0 -0.443548 -0.663996 0.161309 5 6 0 -1.566512 -1.483039 0.044446 6 6 0 -2.832364 -0.914834 -0.101059 7 1 0 -3.972837 0.920313 -0.243236 8 1 0 -1.964786 2.385316 -0.034277 9 1 0 -1.454303 -2.576833 0.066768 10 1 0 -3.717483 -1.560723 -0.193366 11 6 0 0.653555 1.628083 0.261622 12 1 0 0.837646 1.836044 1.294948 13 1 0 0.481836 2.545424 -0.261730 14 6 0 0.954073 -1.290714 0.320932 15 1 0 1.563355 -1.021685 -0.516504 16 1 0 0.863974 -2.355834 0.368924 17 16 0 1.683860 -0.135962 -0.111500 18 8 0 1.147158 0.823298 -0.230159 19 8 0 2.891635 -0.395429 -0.116871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8812201 0.8603351 0.6742520 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 363.6372873187 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) = 1.04942502309 A.U. after 24 cycles NFock= 23 Conv=0.75D-08 -V/T= 1.0289 ********************************************************************** 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 -- -1.61604 -1.39232 -1.13842 -1.09237 -1.05907 Alpha occ. eigenvalues -- -0.95431 -0.90401 -0.82932 -0.82394 -0.79153 Alpha occ. eigenvalues -- -0.72683 -0.69221 -0.63777 -0.58975 -0.57265 Alpha occ. eigenvalues -- -0.56492 -0.54521 -0.51536 -0.50740 -0.49537 Alpha occ. eigenvalues -- -0.47602 -0.45011 -0.43874 -0.41649 -0.39914 Alpha occ. eigenvalues -- -0.38854 -0.36019 -0.33232 -0.23794 Alpha virt. eigenvalues -- 0.00344 0.00772 0.06126 0.07697 0.09182 Alpha virt. eigenvalues -- 0.11868 0.15044 0.15396 0.16338 0.16930 Alpha virt. eigenvalues -- 0.17577 0.17988 0.18396 0.18499 0.19040 Alpha virt. eigenvalues -- 0.19933 0.20360 0.20838 0.21776 0.22196 Alpha virt. eigenvalues -- 0.22582 0.22923 0.25454 0.50902 0.51952 Alpha virt. eigenvalues -- 0.53355 0.56576 0.58296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.186032 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.128058 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.885531 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.214328 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.108607 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.849440 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854892 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839618 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854415 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166294 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857559 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.840075 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.977986 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.656621 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.774860 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.666645 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.160131 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.815793 Mulliken charges: 1 1 C -0.186032 2 C -0.128058 3 C -0.163115 4 C 0.114469 5 C -0.214328 6 C -0.108607 7 H 0.150560 8 H 0.145108 9 H 0.160382 10 H 0.145585 11 C -0.166294 12 H 0.142441 13 H 0.159925 14 C -0.977986 15 H 0.343379 16 H 0.225140 17 S 1.333355 18 O -0.160131 19 O -0.815793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035471 2 C 0.017050 3 C -0.163115 4 C 0.114469 5 C -0.053946 6 C 0.036977 11 C 0.136072 14 C -0.752846 17 S 1.676734 18 O -0.160131 19 O -0.815793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1347 Y= 2.2270 Z= -0.9072 Tot= 3.9508 N-N= 3.636372873187D+02 E-N=-6.489068001013D+02 KE=-3.637235496750D+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 -0.002787502 -0.010513205 0.001420549 2 6 -0.004193395 -0.010620743 0.000279773 3 6 -0.100084803 -0.109429156 -0.053766889 4 6 -0.056488099 0.028065592 -0.024627645 5 6 -0.011651922 0.003727892 0.000266897 6 6 -0.007981399 0.002861195 -0.000180365 7 1 0.002830278 0.004855529 -0.000046354 8 1 -0.003122411 0.004662911 -0.000484264 9 1 0.002807470 -0.004686510 -0.000445146 10 1 0.005233359 0.000135135 -0.000129244 11 6 0.019876483 -0.667990870 -0.340663592 12 1 0.021919848 -0.009373521 -0.036681328 13 1 0.020030375 -0.035298446 0.009269790 14 6 -0.388564479 0.060525230 -0.201280559 15 1 -0.305399646 0.280321451 0.318889249 16 1 0.002896979 0.016112276 -0.026458751 17 16 0.299094705 0.203850157 -0.046565225 18 8 0.162779784 -0.066674261 0.381400822 19 8 0.342804376 0.309469344 0.019802283 ------------------------------------------------------------------- Cartesian Forces: Max 0.667990870 RMS 0.166980504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.688245604 RMS 0.150672845 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00988 0.01318 0.01522 0.02154 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.03041 Eigenvalues --- 0.04914 0.05858 0.06734 0.06841 0.07575 Eigenvalues --- 0.07889 0.10414 0.11361 0.12323 0.13107 Eigenvalues --- 0.15691 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22107 0.22674 0.23491 0.24620 Eigenvalues --- 0.24815 0.27701 0.28205 0.33709 0.33720 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40230 0.42189 0.45266 0.46448 Eigenvalues --- 0.46466 0.46496 0.97182 1.96068 3.23329 Eigenvalues --- 8.70303 RFO step: Lambda=-9.83532679D-01 EMin= 9.88438302D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.05496516 RMS(Int)= 0.00215268 Iteration 2 RMS(Cart)= 0.00207849 RMS(Int)= 0.00052489 Iteration 3 RMS(Cart)= 0.00000661 RMS(Int)= 0.00052486 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.00983 0.00000 -0.00121 -0.00121 2.63526 R2 2.63584 -0.01011 0.00000 -0.00013 -0.00008 2.63577 R3 2.07796 -0.00562 0.00000 -0.00196 -0.00196 2.07600 R4 2.63562 0.01403 0.00000 0.00329 0.00324 2.63887 R5 2.07805 -0.00560 0.00000 -0.00195 -0.00195 2.07609 R6 2.63697 0.23136 0.00000 0.03601 0.03527 2.67224 R7 2.91018 0.15542 0.00000 0.04303 0.04245 2.95263 R8 2.63584 0.02137 0.00000 0.00488 0.00488 2.64072 R9 2.91018 0.18118 0.00000 0.03979 0.03965 2.94983 R10 2.63643 -0.00154 0.00000 0.00068 0.00073 2.63716 R11 2.07825 -0.00546 0.00000 -0.00191 -0.00191 2.07634 R12 2.07795 -0.00523 0.00000 -0.00183 -0.00183 2.07613 R13 2.02201 0.04178 0.00000 0.01420 0.01420 2.03620 R14 2.02201 0.03997 0.00000 0.01358 0.01358 2.03559 R15 2.01162 0.66051 0.00000 0.11148 0.11231 2.12393 R16 2.02201 0.12279 0.00000 0.04172 0.04172 2.06373 R17 2.02201 0.01157 0.00000 0.00393 0.00393 2.02594 R18 2.70768 0.68825 0.00000 0.17089 0.17130 2.87898 R19 2.08925 0.67901 0.00000 0.03451 0.03499 2.12423 R20 2.33446 0.45855 0.00000 0.05010 0.05010 2.38456 A1 2.09437 0.00659 0.00000 0.00041 0.00034 2.09470 A2 2.09435 -0.00332 0.00000 -0.00022 -0.00018 2.09416 A3 2.09447 -0.00327 0.00000 -0.00020 -0.00016 2.09431 A4 2.09455 0.02693 0.00000 0.00300 0.00282 2.09736 A5 2.09406 -0.01381 0.00000 -0.00165 -0.00156 2.09250 A6 2.09458 -0.01309 0.00000 -0.00135 -0.00127 2.09331 A7 2.09429 -0.02015 0.00000 -0.00003 0.00019 2.09449 A8 2.09462 -0.08912 0.00000 -0.00617 -0.00558 2.08903 A9 2.09427 0.10925 0.00000 0.00619 0.00534 2.09962 A10 2.09429 -0.07301 0.00000 -0.01408 -0.01402 2.08027 A11 2.09407 0.23262 0.00000 0.03955 0.03913 2.13320 A12 2.09483 -0.15959 0.00000 -0.02546 -0.02512 2.06971 A13 2.09448 0.04339 0.00000 0.00749 0.00740 2.10188 A14 2.09459 -0.02179 0.00000 -0.00378 -0.00375 2.09085 A15 2.09411 -0.02161 0.00000 -0.00371 -0.00368 2.09044 A16 2.09440 0.01626 0.00000 0.00321 0.00318 2.09758 A17 2.09453 -0.00799 0.00000 -0.00155 -0.00154 2.09300 A18 2.09426 -0.00827 0.00000 -0.00166 -0.00165 2.09261 A19 1.91063 -0.03421 0.00000 -0.01465 -0.01471 1.89593 A20 1.91063 0.05612 0.00000 0.00700 0.00696 1.91759 A21 1.46139 -0.02369 0.00000 0.02201 0.02197 1.48336 A22 1.91063 -0.01189 0.00000 -0.00289 -0.00289 1.90774 A23 2.10983 -0.00898 0.00000 -0.01369 -0.01378 2.09605 A24 2.09049 0.02419 0.00000 0.00780 0.00774 2.09822 A25 1.91063 0.12222 0.00000 0.04237 0.04044 1.95108 A26 1.91063 -0.03428 0.00000 -0.02276 -0.02467 1.88596 A27 1.67396 0.01218 0.00000 0.00386 0.00356 1.67752 A28 1.91063 -0.19414 0.00000 -0.08214 -0.08192 1.82871 A29 0.75414 0.30035 0.00000 0.13756 0.13699 0.89114 A30 2.60345 0.08383 0.00000 0.04446 0.04477 2.64822 A31 2.07647 -0.25166 0.00000 -0.04389 -0.04337 2.03310 A32 1.90710 0.16185 0.00000 0.03631 0.03611 1.94321 A33 2.28682 0.09011 0.00000 0.00733 0.00695 2.29376 A34 2.55256 0.03895 0.00000 0.02275 0.02130 2.57386 D1 0.00056 0.00848 0.00000 0.00229 0.00220 0.00276 D2 3.14078 0.02587 0.00000 0.00899 0.00885 -3.13356 D3 -3.14112 -0.00605 0.00000 -0.00264 -0.00266 3.13940 D4 -0.00091 0.01134 0.00000 0.00406 0.00399 0.00308 D5 0.00026 -0.01353 0.00000 -0.00521 -0.00519 -0.00493 D6 3.14140 -0.01018 0.00000 -0.00321 -0.00317 3.13823 D7 -3.14124 0.00101 0.00000 -0.00027 -0.00033 -3.14157 D8 -0.00010 0.00436 0.00000 0.00173 0.00169 0.00159 D9 -0.00099 0.01831 0.00000 0.00789 0.00789 0.00690 D10 3.14093 0.05280 0.00000 0.01816 0.01785 -3.12441 D11 -3.14120 0.00092 0.00000 0.00119 0.00124 -3.13997 D12 0.00072 0.03540 0.00000 0.01146 0.01120 0.01191 D13 0.00060 -0.04004 0.00000 -0.01516 -0.01491 -0.01432 D14 -3.14153 -0.02132 0.00000 -0.01195 -0.01197 3.12969 D15 -3.14132 -0.07455 0.00000 -0.02543 -0.02493 3.11693 D16 -0.00026 -0.05584 0.00000 -0.02222 -0.02199 -0.02225 D17 1.58341 -0.02437 0.00000 -0.01481 -0.01471 1.56870 D18 -0.51098 -0.02322 0.00000 -0.00658 -0.00641 -0.51740 D19 -2.59509 -0.04490 0.00000 -0.02295 -0.02311 -2.61820 D20 -1.55786 0.01014 0.00000 -0.00454 -0.00472 -1.56257 D21 2.63094 0.01129 0.00000 0.00369 0.00358 2.63451 D22 0.54683 -0.01039 0.00000 -0.01268 -0.01312 0.53371 D23 0.00023 0.03496 0.00000 0.01224 0.01199 0.01222 D24 -3.14158 0.01746 0.00000 0.00549 0.00528 -3.13630 D25 -3.14083 0.01611 0.00000 0.00901 0.00913 -3.13170 D26 0.00054 -0.00139 0.00000 0.00226 0.00243 0.00297 D27 -1.09472 -0.25517 0.00000 -0.10592 -0.10631 -1.20103 D28 3.09407 -0.07125 0.00000 -0.01733 -0.01532 3.07874 D29 -0.35789 0.04738 0.00000 0.03515 0.03584 -0.32205 D30 2.04634 -0.23642 0.00000 -0.10271 -0.10338 1.94296 D31 -0.04806 -0.05250 0.00000 -0.01412 -0.01239 -0.06045 D32 2.78317 0.06613 0.00000 0.03836 0.03877 2.82194 D33 -0.00066 -0.00819 0.00000 -0.00206 -0.00202 -0.00268 D34 3.14138 -0.01154 0.00000 -0.00406 -0.00404 3.13735 D35 3.14116 0.00930 0.00000 0.00469 0.00468 -3.13735 D36 0.00001 0.00595 0.00000 0.00269 0.00266 0.00267 D37 -1.53662 0.09333 0.00000 0.02319 0.02351 -1.51311 D38 0.36523 0.03845 0.00000 0.01794 0.01798 0.38321 D39 2.84634 0.04003 0.00000 0.00201 0.00198 2.84832 D40 0.18917 -0.14196 0.00000 -0.04191 -0.04164 0.14753 D41 -3.10507 -0.12771 0.00000 -0.04200 -0.04230 3.13582 D42 2.14895 -0.07004 0.00000 -0.02743 -0.02630 2.12264 D43 -1.14529 -0.05579 0.00000 -0.02752 -0.02697 -1.17226 D44 2.73422 0.00562 0.00000 0.01316 0.01445 2.74867 D45 -0.56002 0.01988 0.00000 0.01307 0.01378 -0.54623 D46 1.21550 -0.02337 0.00000 -0.00609 -0.00589 1.20961 D47 -1.73466 -0.03709 0.00000 -0.00720 -0.00647 -1.74113 Item Value Threshold Converged? Maximum Force 0.688246 0.000450 NO RMS Force 0.150673 0.000300 NO Maximum Displacement 0.260624 0.001800 NO RMS Displacement 0.054969 0.001200 NO Predicted change in Energy=-4.093934D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119133 0.593636 -0.001517 2 6 0 -0.724658 0.584313 0.004609 3 6 0 -0.014793 1.786852 0.003839 4 6 0 -0.709857 3.018329 0.005279 5 6 0 -2.107169 3.012289 -0.009996 6 6 0 -2.808773 1.805957 -0.011777 7 1 0 -2.674547 -0.354191 -0.002975 8 1 0 -0.183530 -0.371799 0.005037 9 1 0 -2.657269 3.963410 -0.014075 10 1 0 -3.907368 1.811413 -0.019792 11 6 0 1.547408 1.763420 -0.012578 12 1 0 1.880864 1.761750 -1.037195 13 1 0 1.905439 0.874820 0.479902 14 6 0 0.030981 4.392228 0.020230 15 1 0 0.537601 4.569252 0.971353 16 1 0 -0.706093 5.167957 -0.045519 17 16 0 1.368521 3.850061 0.508158 18 8 0 1.469710 2.731438 0.553226 19 8 0 2.224031 4.770886 0.619775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394520 0.000000 3 C 2.419100 1.396428 0.000000 4 C 2.804504 2.434062 1.414090 0.000000 5 C 2.418697 2.794032 2.424856 1.397408 0.000000 6 C 1.394787 2.415826 2.794089 2.423961 1.395524 7 H 1.098573 2.164004 3.414441 3.903072 3.413965 8 H 2.163023 1.098622 2.165236 3.430742 3.892642 9 H 3.412495 3.892766 3.423507 2.164709 1.098753 10 H 2.163584 3.411160 3.892725 3.417800 2.164005 11 C 3.848642 2.559858 1.562462 2.582704 3.862073 12 H 4.293844 3.043100 2.162844 3.062283 4.303881 13 H 4.063005 2.688439 2.178469 3.414626 4.572723 14 C 4.364947 3.882196 2.605829 1.560981 2.544961 15 H 4.879574 4.290412 2.997161 2.212422 3.222109 16 H 4.787801 4.583956 3.451406 2.150231 2.571222 17 S 4.798730 3.911531 2.534704 2.294410 3.612584 18 O 4.213993 3.118715 1.843317 2.265627 3.631826 19 O 6.057928 5.157576 3.781027 3.472284 4.716839 6 7 8 9 10 6 C 0.000000 7 H 2.164332 0.000000 8 H 3.410983 2.491093 0.000000 9 H 2.162767 4.317650 4.991371 0.000000 10 H 1.098638 2.491981 4.316712 2.488750 0.000000 11 C 4.356388 4.723269 2.748748 4.745446 5.454992 12 H 4.800638 5.128215 3.146426 5.146720 5.877177 13 H 4.830378 4.766540 2.478577 5.531880 5.908944 14 C 3.841096 5.463416 4.768877 2.722452 4.708800 15 H 4.449782 5.958817 5.086038 3.397838 5.324077 16 H 3.965532 5.862657 5.564578 2.293253 4.638450 17 S 4.679581 5.855202 4.526157 4.061103 5.680654 18 O 4.413747 5.196666 3.558622 4.344139 5.485232 19 O 5.875268 7.116902 5.711519 4.988073 6.838244 11 12 13 14 15 11 C 0.000000 12 H 1.077513 0.000000 13 H 1.077188 1.757507 0.000000 14 C 3.035005 3.385208 4.012113 0.000000 15 H 3.140147 3.704145 3.970055 1.092079 0.000000 16 H 4.082919 4.390674 5.052445 1.072081 1.714425 17 S 2.158064 2.647953 3.023432 1.523493 1.192566 18 O 1.123935 1.907559 1.908472 2.261029 2.102670 19 O 3.146830 3.452276 3.911572 2.304844 1.734448 16 17 18 19 16 H 0.000000 17 S 2.519411 0.000000 18 O 3.321031 1.124095 0.000000 19 O 3.030827 1.261853 2.175494 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 -3.015171 0.467983 -0.132357 2 6 0 -1.895988 1.292736 -0.023282 3 6 0 -0.624463 0.734482 0.123643 4 6 0 -0.468223 -0.670628 0.153760 5 6 0 -1.599633 -1.484503 0.052429 6 6 0 -2.866985 -0.918309 -0.091549 7 1 0 -4.014299 0.910412 -0.245769 8 1 0 -2.015926 2.384510 -0.048078 9 1 0 -1.490230 -2.577454 0.079747 10 1 0 -3.750149 -1.566503 -0.174448 11 6 0 0.619223 1.669194 0.268034 12 1 0 0.774514 1.876345 1.313983 13 1 0 0.445004 2.593982 -0.256129 14 6 0 0.929664 -1.349723 0.300057 15 1 0 1.545393 -1.205858 -0.590345 16 1 0 0.779579 -2.409529 0.360421 17 16 0 1.745926 -0.131506 -0.113094 18 8 0 1.181777 0.833647 -0.230588 19 8 0 2.983318 -0.377295 -0.086198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8036305 0.8247656 0.6479254 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 358.7664688505 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 0.000436 0.001352 -0.000901 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.685881916326 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 1.0190 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 -0.005596397 -0.007316842 0.000918417 2 6 0.001887278 -0.004496093 -0.000364291 3 6 -0.072748117 -0.073830869 -0.042021320 4 6 -0.031202852 0.021299680 -0.015975153 5 6 -0.004437797 0.004585475 0.000854369 6 6 -0.007123466 -0.000255786 -0.000191378 7 1 0.002542342 0.004284836 0.000113655 8 1 -0.002615169 0.004330234 -0.000215321 9 1 0.002306795 -0.004240026 -0.000496079 10 1 0.004702275 0.000161726 -0.000150276 11 6 -0.033387323 -0.487346320 -0.233107956 12 1 0.016698269 -0.005706359 -0.025503678 13 1 0.014447683 -0.022779996 0.007596679 14 6 -0.261641740 0.017058765 -0.101777817 15 1 -0.163298208 0.143106708 0.160054342 16 1 0.004632798 0.014128222 -0.026812508 17 16 0.145418370 0.282423878 0.013000621 18 8 0.146887172 -0.132955739 0.255128267 19 8 0.242528088 0.247548507 0.008949428 ------------------------------------------------------------------- Cartesian Forces: Max 0.487346320 RMS 0.117548733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.579384077 RMS 0.106555939 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.64D-01 DEPred=-4.09D-01 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 5.0454D-01 1.0579D+00 Trust test= 8.88D-01 RLast= 3.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09456114 RMS(Int)= 0.01632900 Iteration 2 RMS(Cart)= 0.02133422 RMS(Int)= 0.00329591 Iteration 3 RMS(Cart)= 0.00024142 RMS(Int)= 0.00328574 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00328574 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00328574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63526 -0.00514 -0.00242 0.00000 -0.00241 2.63285 R2 2.63577 -0.00871 -0.00016 0.00000 0.00012 2.63588 R3 2.07600 -0.00498 -0.00392 0.00000 -0.00392 2.07208 R4 2.63887 0.00522 0.00649 0.00000 0.00621 2.64508 R5 2.07609 -0.00506 -0.00391 0.00000 -0.00391 2.07219 R6 2.67224 0.14873 0.07054 0.00000 0.06649 2.73873 R7 2.95263 0.09783 0.08490 0.00000 0.08135 3.03398 R8 2.64072 0.01257 0.00976 0.00000 0.00978 2.65050 R9 2.94983 0.12085 0.07929 0.00000 0.07832 3.02815 R10 2.63716 0.00066 0.00146 0.00000 0.00174 2.63890 R11 2.07634 -0.00482 -0.00381 0.00000 -0.00381 2.07253 R12 2.07613 -0.00470 -0.00365 0.00000 -0.00365 2.07247 R13 2.03620 0.02943 0.02840 0.00000 0.02840 2.06460 R14 2.03559 0.02707 0.02716 0.00000 0.02716 2.06275 R15 2.12393 0.48621 0.22462 0.00000 0.22911 2.35304 R16 2.06373 0.08684 0.08345 0.00000 0.08345 2.14718 R17 2.02594 0.00868 0.00786 0.00000 0.00786 2.03380 R18 2.87898 0.41756 0.34261 0.00000 0.34510 3.22408 R19 2.12423 0.57938 0.06997 0.00000 0.07242 2.19665 R20 2.38456 0.34587 0.10019 0.00000 0.10019 2.48475 A1 2.09470 0.00239 0.00067 0.00000 0.00024 2.09494 A2 2.09416 -0.00123 -0.00037 0.00000 -0.00018 2.09398 A3 2.09431 -0.00119 -0.00033 0.00000 -0.00013 2.09417 A4 2.09736 0.01717 0.00563 0.00000 0.00462 2.10198 A5 2.09250 -0.00882 -0.00312 0.00000 -0.00265 2.08984 A6 2.09331 -0.00839 -0.00253 0.00000 -0.00210 2.09122 A7 2.09449 -0.00915 0.00039 0.00000 0.00160 2.09609 A8 2.08903 -0.05747 -0.01117 0.00000 -0.00789 2.08115 A9 2.09962 0.06645 0.01069 0.00000 0.00598 2.10560 A10 2.08027 -0.05174 -0.02804 0.00000 -0.02769 2.05258 A11 2.13320 0.16507 0.07827 0.00000 0.07606 2.20926 A12 2.06971 -0.11336 -0.05023 0.00000 -0.04838 2.02133 A13 2.10188 0.03083 0.01481 0.00000 0.01436 2.11624 A14 2.09085 -0.01528 -0.00750 0.00000 -0.00733 2.08352 A15 2.09044 -0.01561 -0.00735 0.00000 -0.00718 2.08326 A16 2.09758 0.01022 0.00636 0.00000 0.00621 2.10379 A17 2.09300 -0.00492 -0.00307 0.00000 -0.00300 2.09000 A18 2.09261 -0.00531 -0.00330 0.00000 -0.00322 2.08938 A19 1.89593 -0.02260 -0.02942 0.00000 -0.02939 1.86653 A20 1.91759 0.04204 0.01392 0.00000 0.01360 1.93119 A21 1.48336 -0.01898 0.04395 0.00000 0.04312 1.52648 A22 1.90774 -0.00815 -0.00578 0.00000 -0.00580 1.90194 A23 2.09605 -0.00541 -0.02757 0.00000 -0.02772 2.06833 A24 2.09822 0.01437 0.01547 0.00000 0.01492 2.11314 A25 1.95108 0.07795 0.08089 0.00000 0.06768 2.01876 A26 1.88596 -0.03392 -0.04934 0.00000 -0.05938 1.82659 A27 1.67752 0.03816 0.00711 0.00000 0.00403 1.68155 A28 1.82871 -0.09773 -0.16384 0.00000 -0.16375 1.66496 A29 0.89114 0.13825 0.27399 0.00000 0.26941 1.16055 A30 2.64822 0.02509 0.08953 0.00000 0.09119 2.73942 A31 2.03310 -0.20174 -0.08674 0.00000 -0.08235 1.95075 A32 1.94321 0.09853 0.07221 0.00000 0.07039 2.01360 A33 2.29376 0.10195 0.01389 0.00000 0.01081 2.30457 A34 2.57386 0.01658 0.04261 0.00000 0.03361 2.60748 D1 0.00276 0.00477 0.00440 0.00000 0.00388 0.00664 D2 -3.13356 0.01469 0.01770 0.00000 0.01673 -3.11683 D3 3.13940 -0.00364 -0.00532 0.00000 -0.00536 3.13404 D4 0.00308 0.00628 0.00797 0.00000 0.00749 0.01057 D5 -0.00493 -0.00816 -0.01038 0.00000 -0.01017 -0.01510 D6 3.13823 -0.00620 -0.00634 0.00000 -0.00610 3.13213 D7 -3.14157 0.00024 -0.00066 0.00000 -0.00093 3.14068 D8 0.00159 0.00220 0.00338 0.00000 0.00314 0.00473 D9 0.00690 0.01096 0.01578 0.00000 0.01558 0.02248 D10 -3.12441 0.02951 0.03570 0.00000 0.03354 -3.09087 D11 -3.13997 0.00103 0.00248 0.00000 0.00272 -3.13724 D12 0.01191 0.01959 0.02240 0.00000 0.02068 0.03259 D13 -0.01432 -0.02292 -0.02982 0.00000 -0.02815 -0.04247 D14 3.12969 -0.01136 -0.02393 0.00000 -0.02375 3.10593 D15 3.11693 -0.04234 -0.04987 0.00000 -0.04645 3.07048 D16 -0.02225 -0.03077 -0.04398 0.00000 -0.04205 -0.06430 D17 1.56870 -0.01262 -0.02942 0.00000 -0.02854 1.54017 D18 -0.51740 -0.01390 -0.01283 0.00000 -0.01165 -0.52905 D19 -2.61820 -0.02692 -0.04622 0.00000 -0.04663 -2.66484 D20 -1.56257 0.00644 -0.00944 0.00000 -0.01045 -1.57303 D21 2.63451 0.00517 0.00716 0.00000 0.00643 2.64095 D22 0.53371 -0.00785 -0.02624 0.00000 -0.02855 0.50515 D23 0.01222 0.01997 0.02397 0.00000 0.02233 0.03455 D24 -3.13630 0.01001 0.01057 0.00000 0.00938 -3.12692 D25 -3.13170 0.00921 0.01826 0.00000 0.01858 -3.11312 D26 0.00297 -0.00074 0.00486 0.00000 0.00562 0.00859 D27 -1.20103 -0.13718 -0.21262 0.00000 -0.21440 -1.41543 D28 3.07874 -0.04161 -0.03065 0.00000 -0.01745 3.06129 D29 -0.32205 0.01551 0.07168 0.00000 0.07484 -0.24720 D30 1.94296 -0.12577 -0.20676 0.00000 -0.21009 1.73287 D31 -0.06045 -0.03020 -0.02479 0.00000 -0.01315 -0.07360 D32 2.82194 0.02692 0.07754 0.00000 0.07915 2.90109 D33 -0.00268 -0.00484 -0.00404 0.00000 -0.00379 -0.00646 D34 3.13735 -0.00681 -0.00808 0.00000 -0.00786 3.12949 D35 -3.13735 0.00511 0.00936 0.00000 0.00917 -3.12818 D36 0.00267 0.00315 0.00532 0.00000 0.00510 0.00777 D37 -1.51311 0.06780 0.04702 0.00000 0.04847 -1.46464 D38 0.38321 0.02996 0.03597 0.00000 0.03592 0.41913 D39 2.84832 0.02832 0.00396 0.00000 0.00377 2.85210 D40 0.14753 -0.08272 -0.08327 0.00000 -0.08109 0.06644 D41 3.13582 -0.07828 -0.08460 0.00000 -0.08637 3.04944 D42 2.12264 -0.04441 -0.05260 0.00000 -0.04438 2.07826 D43 -1.17226 -0.03997 -0.05393 0.00000 -0.04966 -1.22192 D44 2.74867 0.01191 0.02890 0.00000 0.03625 2.78492 D45 -0.54623 0.01635 0.02757 0.00000 0.03097 -0.51527 D46 1.20961 -0.03090 -0.01179 0.00000 -0.01095 1.19866 D47 -1.74113 -0.02651 -0.01293 0.00000 -0.00845 -1.74958 Item Value Threshold Converged? Maximum Force 0.579384 0.000450 NO RMS Force 0.106556 0.000300 NO Maximum Displacement 0.475690 0.001800 NO RMS Displacement 0.109475 0.001200 NO Predicted change in Energy=-2.419260D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146254 0.575834 -0.007346 2 6 0 -0.753466 0.546541 0.012900 3 6 0 -0.019160 1.738177 0.014491 4 6 0 -0.705359 3.014675 0.023208 5 6 0 -2.107100 2.999326 -0.022957 6 6 0 -2.818480 1.797715 -0.034230 7 1 0 -2.713899 -0.362259 -0.015620 8 1 0 -0.229562 -0.416761 0.010433 9 1 0 -2.655536 3.949048 -0.031742 10 1 0 -3.914763 1.815248 -0.059102 11 6 0 1.584259 1.671400 -0.032986 12 1 0 1.870829 1.646114 -1.086969 13 1 0 1.946384 0.764680 0.455106 14 6 0 -0.024648 4.464511 0.072034 15 1 0 0.300857 4.820977 1.100632 16 1 0 -0.845913 5.154121 -0.018842 17 16 0 1.532150 3.927004 0.517322 18 8 0 1.592170 2.766884 0.558891 19 8 0 2.458857 4.858788 0.560761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393244 0.000000 3 C 2.424056 1.399716 0.000000 4 C 2.832853 2.468625 1.449273 0.000000 5 C 2.423858 2.801744 2.439548 1.402585 0.000000 6 C 1.394848 2.414941 2.800377 2.439174 1.396445 7 H 1.096498 2.161025 3.416776 3.929303 3.415921 8 H 2.158534 1.096554 2.165190 3.464289 3.898194 9 H 3.411529 3.898323 3.441012 2.163161 1.096736 10 H 2.160197 3.407140 3.897061 3.427197 2.161249 11 C 3.888142 2.594681 1.605511 2.655164 3.922961 12 H 4.295119 3.050524 2.189463 3.121249 4.334424 13 H 4.123010 2.744507 2.237230 3.504391 4.653270 14 C 4.430499 3.985620 2.726946 1.602428 2.548018 15 H 5.023664 4.534927 3.284169 2.331532 3.221664 16 H 4.759383 4.608617 3.514726 2.144470 2.496747 17 S 5.003626 4.111692 2.729535 2.466362 3.794289 18 O 4.370027 3.275673 1.987710 2.372129 3.751956 19 O 6.314545 5.405057 4.022087 3.701618 4.964502 6 7 8 9 10 6 C 0.000000 7 H 2.162584 0.000000 8 H 3.407109 2.485071 0.000000 9 H 2.157496 4.311732 4.994739 0.000000 10 H 1.096706 2.487067 4.308991 2.477802 0.000000 11 C 4.404550 4.755021 2.766270 4.812852 5.500965 12 H 4.808416 5.118699 3.141877 5.187002 5.878622 13 H 4.900054 4.817656 2.515607 5.617374 5.976717 14 C 3.863753 5.526071 4.885960 2.682918 4.708375 15 H 4.489798 6.099238 5.376223 3.283716 5.305737 16 H 3.893163 5.824073 5.604951 2.174190 4.535144 17 S 4.875045 6.058938 4.714750 4.223585 5.870319 18 O 4.554658 5.353860 3.708788 4.448524 5.622618 19 O 6.129801 7.372174 5.946585 5.228356 7.090162 11 12 13 14 15 11 C 0.000000 12 H 1.092539 0.000000 13 H 1.091563 1.777816 0.000000 14 C 3.225071 3.588799 4.209568 0.000000 15 H 3.584975 4.162951 4.424704 1.136238 0.000000 16 H 4.246797 4.563737 5.223863 1.076242 1.636854 17 S 2.322349 2.809077 3.189946 1.706111 1.629577 18 O 1.245177 2.010629 2.035942 2.394382 2.486015 19 O 3.358110 3.658150 4.127410 2.561660 2.224826 16 17 18 19 16 H 0.000000 17 S 2.729189 0.000000 18 O 3.460770 1.162415 0.000000 19 O 3.368184 1.314874 2.264335 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 -3.096145 0.461235 -0.131252 2 6 0 -1.984428 1.296535 -0.044716 3 6 0 -0.701329 0.756412 0.100642 4 6 0 -0.517297 -0.680736 0.134264 5 6 0 -1.664848 -1.484581 0.069439 6 6 0 -2.936211 -0.922841 -0.065252 7 1 0 -4.098563 0.892622 -0.237889 8 1 0 -2.117959 2.384542 -0.073701 9 1 0 -1.560219 -2.575680 0.106672 10 1 0 -3.815413 -1.575690 -0.124897 11 6 0 0.551804 1.745989 0.268149 12 1 0 0.655868 1.949989 1.336417 13 1 0 0.372781 2.686089 -0.256896 14 6 0 0.876819 -1.462598 0.247879 15 1 0 1.456570 -1.578497 -0.722426 16 1 0 0.601575 -2.500124 0.325848 17 16 0 1.872936 -0.125445 -0.113491 18 8 0 1.255138 0.851390 -0.237301 19 8 0 3.165887 -0.342967 -0.014222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6617867 0.7587529 0.5990697 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.9805662244 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 0.001682 0.002203 -0.001187 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.316417314501 A.U. after 19 cycles NFock= 18 Conv=0.45D-08 -V/T= 1.0089 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 -0.009029394 -0.002945666 -0.000063611 2 6 0.012103339 0.005873728 -0.001619428 3 6 -0.028368558 -0.021365472 -0.024235995 4 6 0.003983362 0.015589363 -0.003596949 5 6 0.005487931 0.003933438 0.002454619 6 6 -0.005095508 -0.003320682 -0.000168150 7 1 0.002091876 0.003409912 0.000435980 8 1 -0.001704142 0.003728839 0.000276659 9 1 0.001593357 -0.003321616 -0.000636517 10 1 0.003674844 0.000191800 -0.000211057 11 6 -0.086854566 -0.226191864 -0.093303681 12 1 0.010110358 0.000922502 -0.007219294 13 1 0.006500805 -0.001509319 0.005708207 14 6 -0.102341586 -0.042043533 0.004671481 15 1 -0.051304171 0.025806471 0.030659142 16 1 0.010162327 0.013352977 -0.028213450 17 16 0.014250196 0.319242555 0.029683113 18 8 0.099702879 -0.238710550 0.093534404 19 8 0.115036652 0.147357118 -0.008155474 ------------------------------------------------------------------- Cartesian Forces: Max 0.319242555 RMS 0.072723095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.429883151 RMS 0.058070203 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.194 exceeds DXMaxT= 0.505 scaled by 0.845 Quartic linear search produced a step of 1.69037. Iteration 1 RMS(Cart)= 0.12573790 RMS(Int)= 0.05541464 Iteration 2 RMS(Cart)= 0.05961854 RMS(Int)= 0.01761123 Iteration 3 RMS(Cart)= 0.01777089 RMS(Int)= 0.01041235 Iteration 4 RMS(Cart)= 0.00016243 RMS(Int)= 0.01041189 Iteration 5 RMS(Cart)= 0.00000239 RMS(Int)= 0.01041189 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.01041189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00040 -0.00408 0.00000 -0.00411 2.62874 R2 2.63588 -0.00866 0.00020 0.00000 0.00071 2.63659 R3 2.07208 -0.00400 -0.00663 0.00000 -0.00663 2.06545 R4 2.64508 -0.00832 0.01050 0.00000 0.00993 2.65502 R5 2.07219 -0.00409 -0.00660 0.00000 -0.00660 2.06558 R6 2.73873 0.04473 0.11238 0.00000 0.10265 2.84138 R7 3.03398 0.01490 0.13751 0.00000 0.12758 3.16156 R8 2.65050 0.00060 0.01654 0.00000 0.01673 2.66723 R9 3.02815 0.03227 0.13240 0.00000 0.12922 3.15738 R10 2.63890 0.00117 0.00294 0.00000 0.00357 2.64247 R11 2.07253 -0.00367 -0.00644 0.00000 -0.00644 2.06609 R12 2.07247 -0.00367 -0.00617 0.00000 -0.00617 2.06630 R13 2.06460 0.00960 0.04800 0.00000 0.04800 2.11260 R14 2.06275 0.00596 0.04592 0.00000 0.04592 2.10867 R15 2.35304 0.21312 0.38729 0.00000 0.39775 2.75079 R16 2.14718 0.02115 0.14106 0.00000 0.14106 2.28823 R17 2.03380 0.00318 0.01329 0.00000 0.01329 2.04710 R18 3.22408 0.12672 0.58334 0.00000 0.59054 3.81463 R19 2.19665 0.42988 0.12241 0.00000 0.12709 2.32374 R20 2.48475 0.18523 0.16937 0.00000 0.16937 2.65412 A1 2.09494 -0.00309 0.00040 0.00000 -0.00070 2.09424 A2 2.09398 0.00150 -0.00031 0.00000 0.00016 2.09414 A3 2.09417 0.00156 -0.00023 0.00000 0.00029 2.09446 A4 2.10198 0.00756 0.00781 0.00000 0.00549 2.10747 A5 2.08984 -0.00357 -0.00449 0.00000 -0.00334 2.08650 A6 2.09122 -0.00403 -0.00354 0.00000 -0.00262 2.08860 A7 2.09609 0.00208 0.00270 0.00000 0.00541 2.10150 A8 2.08115 -0.02765 -0.01333 0.00000 -0.00502 2.07613 A9 2.10560 0.02542 0.01011 0.00000 -0.00124 2.10436 A10 2.05258 -0.02455 -0.04681 0.00000 -0.04592 2.00665 A11 2.20926 0.08365 0.12857 0.00000 0.12337 2.33262 A12 2.02133 -0.05913 -0.08178 0.00000 -0.07747 1.94387 A13 2.11624 0.01618 0.02427 0.00000 0.02342 2.13966 A14 2.08352 -0.00778 -0.01239 0.00000 -0.01214 2.07138 A15 2.08326 -0.00844 -0.01213 0.00000 -0.01178 2.07148 A16 2.10379 0.00156 0.01050 0.00000 0.01002 2.11381 A17 2.09000 -0.00052 -0.00507 0.00000 -0.00484 2.08516 A18 2.08938 -0.00105 -0.00545 0.00000 -0.00523 2.08416 A19 1.86653 -0.00944 -0.04968 0.00000 -0.04738 1.81916 A20 1.93119 0.02585 0.02298 0.00000 0.02120 1.95239 A21 1.52648 -0.01091 0.07288 0.00000 0.06750 1.59398 A22 1.90194 -0.00189 -0.00981 0.00000 -0.01003 1.89191 A23 2.06833 -0.00167 -0.04686 0.00000 -0.04527 2.02305 A24 2.11314 -0.00021 0.02522 0.00000 0.02274 2.13589 A25 2.01876 0.02628 0.11440 0.00000 0.06739 2.08615 A26 1.82659 -0.02736 -0.10037 0.00000 -0.12040 1.70619 A27 1.68155 0.05197 0.00682 0.00000 -0.00719 1.67437 A28 1.66496 -0.02213 -0.27680 0.00000 -0.28372 1.38124 A29 1.16055 0.01663 0.45540 0.00000 0.43636 1.59691 A30 2.73942 -0.01856 0.15415 0.00000 0.15750 2.89692 A31 1.95075 -0.12774 -0.13921 0.00000 -0.12096 1.82978 A32 2.01360 0.02884 0.11898 0.00000 0.11085 2.12444 A33 2.30457 0.09619 0.01827 0.00000 0.00593 2.31051 A34 2.60748 -0.00205 0.05682 0.00000 0.03020 2.63767 D1 0.00664 0.00174 0.00656 0.00000 0.00513 0.01177 D2 -3.11683 0.00438 0.02827 0.00000 0.02485 -3.09198 D3 3.13404 -0.00089 -0.00906 0.00000 -0.00878 3.12527 D4 0.01057 0.00175 0.01265 0.00000 0.01095 0.02151 D5 -0.01510 -0.00272 -0.01720 0.00000 -0.01604 -0.03115 D6 3.13213 -0.00240 -0.01032 0.00000 -0.00946 3.12267 D7 3.14068 -0.00009 -0.00158 0.00000 -0.00214 3.13855 D8 0.00473 0.00023 0.00530 0.00000 0.00445 0.00918 D9 0.02248 0.00321 0.02634 0.00000 0.02493 0.04741 D10 -3.09087 0.00872 0.05669 0.00000 0.04898 -3.04189 D11 -3.13724 0.00057 0.00461 0.00000 0.00518 -3.13206 D12 0.03259 0.00609 0.03495 0.00000 0.02923 0.06182 D13 -0.04247 -0.00654 -0.04759 0.00000 -0.04194 -0.08441 D14 3.10593 -0.00123 -0.04015 0.00000 -0.03813 3.06780 D15 3.07048 -0.01301 -0.07851 0.00000 -0.06644 3.00404 D16 -0.06430 -0.00770 -0.07107 0.00000 -0.06263 -0.12693 D17 1.54017 -0.00024 -0.04824 0.00000 -0.04425 1.49592 D18 -0.52905 -0.00663 -0.01969 0.00000 -0.01552 -0.54457 D19 -2.66484 -0.00665 -0.07883 0.00000 -0.07720 -2.74204 D20 -1.57303 0.00570 -0.01767 0.00000 -0.02027 -1.59330 D21 2.64095 -0.00069 0.01087 0.00000 0.00845 2.64940 D22 0.50515 -0.00071 -0.04826 0.00000 -0.05323 0.45193 D23 0.03455 0.00595 0.03775 0.00000 0.03257 0.06712 D24 -3.12692 0.00338 0.01585 0.00000 0.01264 -3.11429 D25 -3.11312 0.00176 0.03141 0.00000 0.03039 -3.08273 D26 0.00859 -0.00080 0.00951 0.00000 0.01046 0.01905 D27 -1.41543 -0.04309 -0.36241 0.00000 -0.36320 -1.77863 D28 3.06129 -0.01197 -0.02950 0.00000 0.01434 3.07563 D29 -0.24720 -0.00210 0.12651 0.00000 0.12853 -0.11867 D30 1.73287 -0.03797 -0.35513 0.00000 -0.35956 1.37330 D31 -0.07360 -0.00685 -0.02222 0.00000 0.01798 -0.05562 D32 2.90109 0.00302 0.13379 0.00000 0.13217 3.03326 D33 -0.00646 -0.00178 -0.00640 0.00000 -0.00572 -0.01218 D34 3.12949 -0.00210 -0.01328 0.00000 -0.01230 3.11719 D35 -3.12818 0.00078 0.01550 0.00000 0.01422 -3.11396 D36 0.00777 0.00046 0.00862 0.00000 0.00764 0.01542 D37 -1.46464 0.03873 0.08193 0.00000 0.08310 -1.38155 D38 0.41913 0.02163 0.06072 0.00000 0.05874 0.47787 D39 2.85210 0.01505 0.00638 0.00000 0.00551 2.85760 D40 0.06644 -0.02590 -0.13707 0.00000 -0.12644 -0.06000 D41 3.04944 -0.03090 -0.14600 0.00000 -0.14942 2.90003 D42 2.07826 -0.02080 -0.07502 0.00000 -0.04574 2.03252 D43 -1.22192 -0.02579 -0.08395 0.00000 -0.06872 -1.29064 D44 2.78492 0.01688 0.06127 0.00000 0.07948 2.86440 D45 -0.51527 0.01189 0.05234 0.00000 0.05650 -0.45876 D46 1.19866 -0.02922 -0.01850 0.00000 -0.01834 1.18032 D47 -1.74958 -0.00881 -0.01428 0.00000 -0.00222 -1.75180 Item Value Threshold Converged? Maximum Force 0.429883 0.000450 NO RMS Force 0.058070 0.000300 NO Maximum Displacement 0.895293 0.001800 NO RMS Displacement 0.181188 0.001200 NO Predicted change in Energy=-1.307553D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190290 0.554462 -0.023950 2 6 0 -0.801617 0.487984 0.023459 3 6 0 -0.026499 1.659684 0.039625 4 6 0 -0.688190 3.009568 0.067308 5 6 0 -2.095863 2.985348 -0.032816 6 6 0 -2.827972 1.794568 -0.070256 7 1 0 -2.780565 -0.365019 -0.051492 8 1 0 -0.307952 -0.487184 0.012424 9 1 0 -2.637470 3.935021 -0.044974 10 1 0 -3.919215 1.836616 -0.125331 11 6 0 1.639155 1.530180 -0.048883 12 1 0 1.852906 1.478368 -1.144973 13 1 0 2.008789 0.590909 0.426815 14 6 0 -0.112575 4.573990 0.180712 15 1 0 -0.172911 5.156724 1.240436 16 1 0 -1.061307 5.086676 0.078007 17 16 0 1.812716 4.064594 0.510215 18 8 0 1.807548 2.836439 0.571007 19 8 0 2.852678 5.003092 0.408650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391071 0.000000 3 C 2.430545 1.404974 0.000000 4 C 2.879614 2.524515 1.503592 0.000000 5 C 2.432735 2.813373 2.458638 1.411437 0.000000 6 C 1.395223 2.412894 2.806870 2.464511 1.398336 7 H 1.092991 2.156262 3.419445 3.972403 3.419668 8 H 2.151638 1.093060 2.165410 3.517793 3.906041 9 H 3.410072 3.906034 3.464316 2.160732 1.093327 10 H 2.154850 3.400054 3.900225 3.442738 2.157025 11 C 3.951872 2.654952 1.673023 2.760186 4.008507 12 H 4.296246 3.064733 2.228971 3.204898 4.370431 13 H 4.223361 2.841069 2.331221 3.640447 4.774177 14 C 4.529392 4.146680 2.918988 1.670811 2.550061 15 H 5.181631 4.865535 3.700360 2.500404 3.167615 16 H 4.671826 4.606341 3.580024 2.110380 2.344816 17 S 5.350739 4.456883 3.063944 2.750232 4.091045 18 O 4.641562 3.552857 2.242955 2.551940 3.952644 19 O 6.738619 5.821379 4.427665 4.077794 5.362299 6 7 8 9 10 6 C 0.000000 7 H 2.160189 0.000000 8 H 3.400549 2.476454 0.000000 9 H 2.149063 4.302426 4.998585 0.000000 10 H 1.093441 2.479753 4.296539 2.460210 0.000000 11 C 4.474995 4.808919 2.804414 4.906403 5.567335 12 H 4.813068 5.105177 3.142017 5.235324 5.872427 13 H 5.009005 4.907187 2.588686 5.743987 6.082588 14 C 3.893784 5.618354 5.067738 2.614252 4.698658 15 H 4.480106 6.241681 5.777538 3.036262 5.188759 16 H 3.739125 5.717831 5.624923 1.955945 4.332651 17 S 5.198649 6.405874 5.046158 4.486555 6.182462 18 O 4.794243 5.629176 3.979174 4.620011 5.854942 19 O 6.541695 7.794984 6.347418 5.611442 7.494681 11 12 13 14 15 11 C 0.000000 12 H 1.117939 0.000000 13 H 1.115862 1.811739 0.000000 14 C 3.519382 3.899158 4.519478 0.000000 15 H 4.254145 4.829536 5.125276 1.210881 0.000000 16 H 4.467355 4.796687 5.455187 1.083277 1.464717 17 S 2.601147 3.070802 3.480213 2.018613 2.380901 18 O 1.455655 2.188836 2.259135 2.618833 3.123152 19 O 3.707168 3.979569 4.492197 3.004798 3.141602 16 17 18 19 16 H 0.000000 17 S 3.080822 0.000000 18 O 3.679259 1.229670 0.000000 19 O 3.928816 1.404499 2.411026 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 -3.230967 0.456438 -0.105645 2 6 0 -2.131657 1.308133 -0.070825 3 6 0 -0.829473 0.795530 0.053701 4 6 0 -0.596454 -0.689439 0.090522 5 6 0 -1.768086 -1.476424 0.099841 6 6 0 -3.048127 -0.922887 -0.002316 7 1 0 -4.239602 0.869465 -0.187456 8 1 0 -2.286359 2.389638 -0.105360 9 1 0 -1.669268 -2.564005 0.152441 10 1 0 -3.919516 -1.583329 -0.012747 11 6 0 0.446689 1.861885 0.236199 12 1 0 0.485739 2.058064 1.336097 13 1 0 0.258254 2.828993 -0.287578 14 6 0 0.776419 -1.640601 0.136589 15 1 0 1.161860 -2.181586 -0.875835 16 1 0 0.285150 -2.602517 0.219424 17 16 0 2.087964 -0.126108 -0.110311 18 8 0 1.389003 0.873311 -0.267485 19 8 0 3.461777 -0.292412 0.129684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4506362 0.6635550 0.5285965 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5079271741 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= 0.999988 0.004495 0.002109 -0.000202 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177996159022 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 1.0051 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 -0.013081894 0.003275025 -0.001536317 2 6 0.027431222 0.019440077 -0.002867393 3 6 0.017539185 0.030679305 -0.006816924 4 6 0.024001049 0.004317642 0.008166778 5 6 0.017774388 0.000256340 0.005350449 6 6 -0.001717496 -0.006339475 0.000067637 7 1 0.001327888 0.002073671 0.000898201 8 1 -0.000336380 0.002638403 0.000966352 9 1 0.000457501 -0.001567145 -0.001041278 10 1 0.001962045 0.000265085 -0.000344361 11 6 -0.102183317 -0.016619805 -0.004476063 12 1 0.006232140 0.009701237 0.014647360 13 1 -0.000947439 0.024207963 0.004378462 14 6 -0.010830251 -0.074386823 0.057487000 15 1 0.006117395 -0.034922891 -0.025144054 16 1 0.013006829 0.020061388 -0.035853220 17 16 -0.015682446 0.262582232 0.012916199 18 8 0.025055147 -0.281947205 -0.012289627 19 8 0.003874435 0.036284976 -0.014509203 ------------------------------------------------------------------- Cartesian Forces: Max 0.281947205 RMS 0.056079577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.249919582 RMS 0.029989934 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00921 0.01278 0.01554 0.02155 0.02155 Eigenvalues --- 0.02156 0.02158 0.02158 0.02159 0.02511 Eigenvalues --- 0.05156 0.06369 0.06516 0.07661 0.08165 Eigenvalues --- 0.09008 0.10051 0.11364 0.12453 0.15523 Eigenvalues --- 0.15987 0.15988 0.15995 0.15999 0.16384 Eigenvalues --- 0.21998 0.22198 0.22745 0.23839 0.24462 Eigenvalues --- 0.24712 0.28017 0.29317 0.33709 0.33719 Eigenvalues --- 0.33724 0.33726 0.37129 0.37230 0.37230 Eigenvalues --- 0.38207 0.40093 0.42272 0.43017 0.45850 Eigenvalues --- 0.46447 0.46467 0.47020 1.61754 3.07158 Eigenvalues --- 8.08511 RFO step: Lambda=-7.21599367D-02 EMin= 9.20529906D-03 Quartic linear search produced a step of -0.09202. Iteration 1 RMS(Cart)= 0.06870030 RMS(Int)= 0.00490595 Iteration 2 RMS(Cart)= 0.00330534 RMS(Int)= 0.00271853 Iteration 3 RMS(Cart)= 0.00004046 RMS(Int)= 0.00271834 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00271834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62874 0.00556 0.00038 0.01411 0.01454 2.64328 R2 2.63659 -0.01257 -0.00007 -0.01439 -0.01428 2.62231 R3 2.06545 -0.00248 0.00061 -0.00678 -0.00617 2.05928 R4 2.65502 -0.02535 -0.00091 -0.04664 -0.04767 2.60734 R5 2.06558 -0.00252 0.00061 -0.00687 -0.00626 2.05932 R6 2.84138 -0.03973 -0.00945 -0.09574 -0.10579 2.73559 R7 3.16156 -0.06100 -0.01174 -0.15334 -0.16577 2.99578 R8 2.66723 -0.01279 -0.00154 -0.02486 -0.02647 2.64076 R9 3.15738 -0.04363 -0.01189 -0.14740 -0.15917 2.99821 R10 2.64247 -0.00124 -0.00033 0.00176 0.00154 2.64401 R11 2.06609 -0.00158 0.00059 -0.00469 -0.00410 2.06199 R12 2.06630 -0.00193 0.00057 -0.00545 -0.00489 2.06142 R13 2.11260 -0.01362 -0.00442 -0.02278 -0.02720 2.08540 R14 2.10867 -0.01882 -0.00423 -0.03426 -0.03849 2.07018 R15 2.75079 -0.02692 -0.03660 0.04017 0.00337 2.75416 R16 2.28823 -0.03912 -0.01298 -0.06654 -0.07952 2.20871 R17 2.04710 0.00150 -0.00122 0.00455 0.00333 2.05042 R18 3.81463 -0.03414 -0.05434 0.03777 -0.01575 3.79887 R19 2.32374 0.24992 -0.01170 0.04114 0.02961 2.35335 R20 2.65412 0.02816 -0.01559 0.02871 0.01313 2.66725 A1 2.09424 -0.00783 0.00006 -0.01564 -0.01562 2.07862 A2 2.09414 0.00389 -0.00001 0.00771 0.00772 2.10186 A3 2.09446 0.00395 -0.00003 0.00802 0.00801 2.10247 A4 2.10747 0.00332 -0.00051 0.00096 0.00010 2.10757 A5 2.08650 -0.00068 0.00031 0.00343 0.00388 2.09038 A6 2.08860 -0.00259 0.00024 -0.00414 -0.00373 2.08487 A7 2.10150 0.00797 -0.00050 0.02139 0.02159 2.12309 A8 2.07613 -0.02018 0.00046 -0.01906 -0.01737 2.05876 A9 2.10436 0.01217 0.00011 -0.00231 -0.00417 2.10019 A10 2.00665 -0.00215 0.00423 0.00184 0.00598 2.01263 A11 2.33262 0.02204 -0.01135 0.00215 -0.00979 2.32283 A12 1.94387 -0.01991 0.00713 -0.00405 0.00374 1.94761 A13 2.13966 0.00602 -0.00215 0.00660 0.00419 2.14385 A14 2.07138 -0.00257 0.00112 -0.00128 -0.00005 2.07133 A15 2.07148 -0.00340 0.00108 -0.00501 -0.00383 2.06765 A16 2.11381 -0.00720 -0.00092 -0.01491 -0.01580 2.09800 A17 2.08516 0.00396 0.00045 0.00897 0.00940 2.09456 A18 2.08416 0.00325 0.00048 0.00597 0.00643 2.09059 A19 1.81916 0.00191 0.00436 0.01658 0.01859 1.83775 A20 1.95239 0.01361 -0.00195 0.03215 0.03345 1.98584 A21 1.59398 -0.00244 -0.00621 0.06494 0.06054 1.65451 A22 1.89191 0.00536 0.00092 0.03451 0.03215 1.92406 A23 2.02305 -0.00032 0.00417 -0.04711 -0.04564 1.97742 A24 2.13589 -0.01462 -0.00209 -0.07327 -0.07741 2.05848 A25 2.08615 -0.01109 -0.00620 -0.05970 -0.06251 2.02363 A26 1.70619 -0.00585 0.01108 0.01512 0.02860 1.73479 A27 1.67437 0.03824 0.00066 0.08168 0.08490 1.75926 A28 1.38124 0.00300 0.02611 0.01028 0.04275 1.42399 A29 1.59691 -0.02048 -0.04015 -0.04549 -0.08052 1.51639 A30 2.89692 -0.03244 -0.01449 -0.09410 -0.11174 2.78518 A31 1.82978 -0.06140 0.01113 -0.11493 -0.10425 1.72553 A32 2.12444 -0.00637 -0.01020 -0.05858 -0.06763 2.05681 A33 2.31051 0.06418 -0.00055 0.15225 0.14526 2.45577 A34 2.63767 -0.00863 -0.00278 0.01097 0.00925 2.64692 D1 0.01177 0.00071 -0.00047 0.00190 0.00168 0.01345 D2 -3.09198 -0.00080 -0.00229 -0.00550 -0.00708 -3.09906 D3 3.12527 0.00120 0.00081 0.00584 0.00652 3.13179 D4 0.02151 -0.00031 -0.00101 -0.00156 -0.00224 0.01927 D5 -0.03115 0.00068 0.00148 -0.00006 0.00109 -0.03006 D6 3.12267 -0.00021 0.00087 -0.00250 -0.00186 3.12081 D7 3.13855 0.00019 0.00020 -0.00399 -0.00375 3.13480 D8 0.00918 -0.00070 -0.00041 -0.00643 -0.00669 0.00249 D9 0.04741 -0.00161 -0.00229 -0.00274 -0.00479 0.04263 D10 -3.04189 -0.00090 -0.00451 -0.00304 -0.00577 -3.04767 D11 -3.13206 -0.00006 -0.00048 0.00483 0.00411 -3.12795 D12 0.06182 0.00065 -0.00269 0.00453 0.00312 0.06494 D13 -0.08441 0.00193 0.00386 0.00322 0.00628 -0.07813 D14 3.06780 0.00491 0.00351 0.01091 0.01353 3.08133 D15 3.00404 0.00024 0.00611 0.00304 0.00692 3.01096 D16 -0.12693 0.00322 0.00576 0.01072 0.01417 -0.11276 D17 1.49592 0.00839 0.00407 0.02697 0.03036 1.52628 D18 -0.54457 -0.00570 0.00143 -0.03913 -0.03798 -0.58255 D19 -2.74204 0.00764 0.00710 -0.00031 0.00533 -2.73671 D20 -1.59330 0.00923 0.00187 0.02594 0.02859 -1.56471 D21 2.64940 -0.00486 -0.00078 -0.04016 -0.03976 2.60964 D22 0.45193 0.00847 0.00490 -0.00134 0.00355 0.45548 D23 0.06712 -0.00101 -0.00300 -0.00285 -0.00511 0.06201 D24 -3.11429 0.00066 -0.00116 0.00629 0.00540 -3.10888 D25 -3.08273 -0.00309 -0.00280 -0.00879 -0.01089 -3.09362 D26 0.01905 -0.00142 -0.00096 0.00035 -0.00038 0.01867 D27 -1.77863 -0.00148 0.03342 -0.00878 0.02396 -1.75467 D28 3.07563 -0.00107 -0.00132 -0.02558 -0.03343 3.04220 D29 -0.11867 -0.00485 -0.01183 -0.02359 -0.03396 -0.15263 D30 1.37330 0.00135 0.03309 -0.00132 0.03100 1.40430 D31 -0.05562 0.00176 -0.00165 -0.01812 -0.02640 -0.08202 D32 3.03326 -0.00202 -0.01216 -0.01613 -0.02693 3.00634 D33 -0.01218 -0.00012 0.00053 0.00165 0.00201 -0.01017 D34 3.11719 0.00077 0.00113 0.00411 0.00497 3.12216 D35 -3.11396 -0.00181 -0.00131 -0.00757 -0.00856 -3.12252 D36 0.01542 -0.00092 -0.00070 -0.00511 -0.00560 0.00981 D37 -1.38155 0.01569 -0.00765 0.05973 0.05666 -1.32488 D38 0.47787 0.01652 -0.00541 0.10379 0.09837 0.57624 D39 2.85760 0.00577 -0.00051 -0.00130 0.00335 2.86095 D40 -0.06000 0.00267 0.01164 0.02518 0.03452 -0.02548 D41 2.90003 -0.00760 0.01375 -0.05983 -0.03665 2.86338 D42 2.03252 -0.00785 0.00421 -0.03388 -0.03641 1.99611 D43 -1.29064 -0.01812 0.00632 -0.11888 -0.10758 -1.39822 D44 2.86440 0.01534 -0.00731 0.11715 0.10069 2.96509 D45 -0.45876 0.00507 -0.00520 0.03214 0.02952 -0.42925 D46 1.18032 -0.01925 0.00169 -0.10692 -0.10673 1.07359 D47 -1.75180 0.00593 0.00020 0.02875 0.04044 -1.71137 Item Value Threshold Converged? Maximum Force 0.249920 0.000450 NO RMS Force 0.029990 0.000300 NO Maximum Displacement 0.380778 0.001800 NO RMS Displacement 0.068926 0.001200 NO Predicted change in Energy=-4.366245D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186430 0.569958 -0.027439 2 6 0 -0.789361 0.518105 0.017859 3 6 0 -0.040625 1.676829 0.039071 4 6 0 -0.663624 2.983200 0.068101 5 6 0 -2.057905 2.982510 -0.025672 6 6 0 -2.814856 1.806533 -0.067272 7 1 0 -2.772244 -0.348551 -0.053223 8 1 0 -0.283161 -0.446900 0.009202 9 1 0 -2.582208 3.939338 -0.040406 10 1 0 -3.902791 1.864109 -0.122466 11 6 0 1.537058 1.543849 -0.040979 12 1 0 1.773186 1.523695 -1.118777 13 1 0 1.930240 0.646927 0.449986 14 6 0 -0.085838 4.457579 0.166194 15 1 0 -0.130885 4.955224 1.222799 16 1 0 -1.006493 5.017468 0.038820 17 16 0 1.851031 4.078419 0.548274 18 8 0 1.799957 2.834606 0.582683 19 8 0 2.776314 5.129121 0.369228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398764 0.000000 3 C 2.415380 1.379745 0.000000 4 C 2.855136 2.468812 1.447611 0.000000 5 C 2.415973 2.772074 2.403833 1.397431 0.000000 6 C 1.387668 2.402067 2.779296 2.455742 1.399152 7 H 1.089726 2.165172 3.401826 3.944815 3.406905 8 H 2.158188 1.089747 2.137742 3.451639 3.861578 9 H 3.392569 3.862969 3.403661 2.146377 1.091160 10 H 2.151687 3.394830 3.870077 3.432329 2.159582 11 C 3.848767 2.543194 1.585300 2.631850 3.872175 12 H 4.216538 2.978222 2.157307 3.078454 4.242674 13 H 4.144976 2.756730 2.261385 3.511715 4.646127 14 C 4.423072 4.004548 2.784021 1.586584 2.470159 15 H 5.001891 4.644728 3.486723 2.346490 3.027158 16 H 4.601845 4.504648 3.477465 2.063167 2.291436 17 S 5.379762 4.464174 3.099240 2.784522 4.100026 18 O 4.625166 3.519911 2.241363 2.521132 3.908334 19 O 6.750714 5.839433 4.467939 4.065566 5.304108 6 7 8 9 10 6 C 0.000000 7 H 2.155551 0.000000 8 H 3.390175 2.491808 0.000000 9 H 2.145624 4.292117 4.952491 0.000000 10 H 1.090855 2.485718 4.296490 2.461148 0.000000 11 C 4.359914 4.706528 2.697924 4.765157 5.449878 12 H 4.715484 5.030074 3.063355 5.095849 5.772802 13 H 4.912044 4.832966 2.507966 5.607374 5.986108 14 C 3.811835 5.510336 4.910957 2.557952 4.623693 15 H 4.333848 6.060944 5.538859 2.938825 5.058854 16 H 3.686670 5.649823 5.512114 1.910895 4.284650 17 S 5.225980 6.429194 5.032285 4.474316 6.201575 18 O 4.772408 5.607307 3.928937 4.562022 5.827559 19 O 6.518536 7.808320 6.370402 5.504284 7.450672 11 12 13 14 15 11 C 0.000000 12 H 1.103545 0.000000 13 H 1.095494 1.803997 0.000000 14 C 3.341637 3.703349 4.320437 0.000000 15 H 4.002081 4.569886 4.838068 1.168801 0.000000 16 H 4.306048 4.612276 5.281579 1.085036 1.473896 17 S 2.621039 3.051513 3.433813 2.010276 2.269750 18 O 1.457438 2.148062 2.195568 2.522643 2.938524 19 O 3.815522 4.027347 4.562064 2.946881 3.034903 16 17 18 19 16 H 0.000000 17 S 3.050705 0.000000 18 O 3.596781 1.245337 0.000000 19 O 3.798850 1.411446 2.502726 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 -3.230292 0.412646 -0.097702 2 6 0 -2.127023 1.271262 -0.051667 3 6 0 -0.846825 0.769571 0.062773 4 6 0 -0.588582 -0.654612 0.087047 5 6 0 -1.724862 -1.468048 0.085593 6 6 0 -3.023715 -0.956778 -0.010379 7 1 0 -4.239746 0.815013 -0.178969 8 1 0 -2.279364 2.349956 -0.079196 9 1 0 -1.594188 -2.550248 0.134570 10 1 0 -3.874820 -1.638957 -0.025151 11 6 0 0.343009 1.802096 0.239870 12 1 0 0.416672 1.977729 1.326856 13 1 0 0.187767 2.749671 -0.287490 14 6 0 0.744351 -1.513739 0.136447 15 1 0 1.100391 -1.964253 -0.881575 16 1 0 0.313145 -2.503847 0.241568 17 16 0 2.126652 -0.080524 -0.139874 18 8 0 1.366242 0.897279 -0.268486 19 8 0 3.467176 -0.387412 0.177921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5774487 0.6642864 0.5352109 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 340.1342380064 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= 0.999985 -0.003489 0.000444 -0.004267 Ang= -0.63 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) = 0.116855821963 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.0034 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 -0.004660952 -0.003864086 -0.000948008 2 6 0.001514505 -0.006398609 -0.002308295 3 6 0.029133929 0.022320936 -0.004327636 4 6 0.018281316 0.020096884 0.002864971 5 6 -0.006191874 -0.000466393 0.003107951 6 6 -0.004156087 -0.000510822 0.000095933 7 1 0.001202908 0.000714035 0.000626994 8 1 -0.001073674 -0.000924359 0.000611282 9 1 -0.001558720 -0.000025685 -0.000909865 10 1 0.000777024 0.000509006 -0.000311997 11 6 -0.072345455 -0.002130419 -0.002184992 12 1 0.009148960 0.005567598 0.004863137 13 1 0.002989966 0.011965127 0.006248559 14 6 -0.008266421 -0.059655609 0.053783804 15 1 0.000791615 -0.020623054 -0.011831224 16 1 0.014659080 0.024381605 -0.034986130 17 16 -0.002455154 0.240158532 0.007934002 18 8 0.026102380 -0.251798433 -0.010455672 19 8 -0.003893347 0.020683748 -0.011872814 ------------------------------------------------------------------- Cartesian Forces: Max 0.251798433 RMS 0.049468545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.224257471 RMS 0.024876431 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.11D-02 DEPred=-4.37D-02 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 8.4853D-01 1.4266D+00 Trust test= 1.40D+00 RLast= 4.76D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00930 0.01272 0.01559 0.02154 0.02155 Eigenvalues --- 0.02156 0.02157 0.02157 0.02158 0.02516 Eigenvalues --- 0.04094 0.05918 0.06492 0.07528 0.07655 Eigenvalues --- 0.09216 0.09542 0.11186 0.12697 0.13316 Eigenvalues --- 0.15992 0.15994 0.15999 0.16004 0.16469 Eigenvalues --- 0.19548 0.22000 0.22521 0.23174 0.24316 Eigenvalues --- 0.24811 0.27895 0.28223 0.33712 0.33723 Eigenvalues --- 0.33726 0.33741 0.37011 0.37140 0.37232 Eigenvalues --- 0.37651 0.40384 0.42171 0.43090 0.45418 Eigenvalues --- 0.46427 0.46470 0.57921 1.59287 3.04427 Eigenvalues --- 7.06286 RFO step: Lambda=-3.74697902D-02 EMin= 9.29840990D-03 Quartic linear search produced a step of 1.14882. Iteration 1 RMS(Cart)= 0.10032624 RMS(Int)= 0.02706916 Iteration 2 RMS(Cart)= 0.01861610 RMS(Int)= 0.01530763 Iteration 3 RMS(Cart)= 0.00166938 RMS(Int)= 0.01524983 Iteration 4 RMS(Cart)= 0.00007287 RMS(Int)= 0.01524967 Iteration 5 RMS(Cart)= 0.00000642 RMS(Int)= 0.01524967 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.01524967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64328 0.00284 0.01670 0.00554 0.02236 2.66564 R2 2.62231 0.00031 -0.01640 0.01988 0.00424 2.62656 R3 2.05928 -0.00126 -0.00709 -0.00174 -0.00883 2.05046 R4 2.60734 0.00965 -0.05477 0.07314 0.01778 2.62513 R5 2.05932 0.00031 -0.00719 0.00668 -0.00051 2.05881 R6 2.73559 -0.00218 -0.12153 0.01763 -0.10747 2.62812 R7 2.99578 -0.02941 -0.19044 -0.03304 -0.22670 2.76909 R8 2.64076 0.01155 -0.03041 0.06131 0.03068 2.67144 R9 2.99821 -0.01961 -0.18285 -0.05899 -0.24160 2.75661 R10 2.64401 0.00267 0.00177 0.01169 0.01400 2.65802 R11 2.06199 0.00074 -0.00470 0.00709 0.00239 2.06438 R12 2.06142 -0.00073 -0.00561 0.00000 -0.00562 2.05580 R13 2.08540 -0.00289 -0.03125 0.01059 -0.02065 2.06474 R14 2.07018 -0.00592 -0.04422 0.00511 -0.03911 2.03108 R15 2.75416 -0.02004 0.00387 0.02137 0.02325 2.77741 R16 2.20871 -0.01951 -0.09135 -0.02248 -0.11383 2.09488 R17 2.05042 0.00425 0.00382 0.01842 0.02224 2.07266 R18 3.79887 -0.01881 -0.01810 0.02427 0.01069 3.80956 R19 2.35335 0.22426 0.03401 0.04395 0.07971 2.43306 R20 2.66725 0.01435 0.01508 0.01545 0.03053 2.69778 A1 2.07862 -0.00179 -0.01794 0.00456 -0.01360 2.06502 A2 2.10186 0.00023 0.00886 -0.00886 0.00010 2.10195 A3 2.10247 0.00156 0.00920 0.00430 0.01357 2.11604 A4 2.10757 0.00236 0.00012 0.00182 0.00041 2.10799 A5 2.09038 -0.00257 0.00446 -0.01938 -0.01428 2.07610 A6 2.08487 0.00024 -0.00428 0.01754 0.01402 2.09889 A7 2.12309 0.00090 0.02480 -0.00992 0.01743 2.14052 A8 2.05876 -0.00899 -0.01995 0.01087 -0.00517 2.05360 A9 2.10019 0.00802 -0.00479 -0.00148 -0.01310 2.08709 A10 2.01263 -0.00510 0.00687 -0.00116 0.00523 2.01786 A11 2.32283 0.01215 -0.01125 -0.05401 -0.06723 2.25560 A12 1.94761 -0.00708 0.00430 0.05529 0.06204 2.00965 A13 2.14385 0.00420 0.00481 -0.00252 0.00138 2.14523 A14 2.07133 -0.00064 -0.00006 0.01387 0.01422 2.08555 A15 2.06765 -0.00353 -0.00440 -0.01137 -0.01542 2.05223 A16 2.09800 -0.00048 -0.01816 0.00765 -0.01027 2.08773 A17 2.09456 0.00081 0.01080 0.00019 0.01086 2.10541 A18 2.09059 -0.00033 0.00739 -0.00782 -0.00056 2.09003 A19 1.83775 0.00194 0.02136 0.03040 0.04457 1.88232 A20 1.98584 0.01327 0.03843 0.02421 0.07134 2.05718 A21 1.65451 -0.00206 0.06954 0.06408 0.13965 1.79417 A22 1.92406 0.00176 0.03693 -0.00130 0.01839 1.94245 A23 1.97742 0.00031 -0.05243 -0.03089 -0.09870 1.87872 A24 2.05848 -0.01314 -0.08892 -0.06548 -0.16176 1.89672 A25 2.02363 -0.00527 -0.07181 -0.01393 -0.08619 1.93744 A26 1.73479 0.00342 0.03286 0.10175 0.13197 1.86676 A27 1.75926 0.03465 0.09753 0.08216 0.18208 1.94134 A28 1.42399 -0.00043 0.04911 -0.02736 0.07300 1.49698 A29 1.51639 -0.01338 -0.09250 -0.00113 -0.05755 1.45884 A30 2.78518 -0.03743 -0.12837 -0.17411 -0.31229 2.47289 A31 1.72553 -0.04030 -0.11977 -0.03192 -0.13716 1.58837 A32 2.05681 -0.00526 -0.07770 -0.05824 -0.12082 1.93598 A33 2.45577 0.04106 0.16688 0.06614 0.18624 2.64200 A34 2.64692 -0.01629 0.01063 -0.07938 -0.07051 2.57642 D1 0.01345 0.00063 0.00193 0.00061 0.00335 0.01681 D2 -3.09906 -0.00046 -0.00813 0.00095 -0.00381 -3.10287 D3 3.13179 0.00086 0.00749 0.00032 0.00685 3.13863 D4 0.01927 -0.00023 -0.00258 0.00065 -0.00031 0.01896 D5 -0.03006 0.00044 0.00125 0.00355 0.00299 -0.02707 D6 3.12081 -0.00037 -0.00214 0.00067 -0.00248 3.11833 D7 3.13480 0.00022 -0.00430 0.00403 -0.00034 3.13446 D8 0.00249 -0.00059 -0.00769 0.00115 -0.00581 -0.00333 D9 0.04263 -0.00151 -0.00550 -0.00608 -0.00951 0.03312 D10 -3.04767 -0.00007 -0.00663 0.00591 0.00710 -3.04056 D11 -3.12795 -0.00047 0.00472 -0.00702 -0.00272 -3.13067 D12 0.06494 0.00097 0.00359 0.00497 0.01389 0.07883 D13 -0.07813 0.00180 0.00722 0.00749 0.01054 -0.06759 D14 3.08133 0.00440 0.01554 -0.00302 0.00694 3.08827 D15 3.01096 -0.00016 0.00795 -0.00443 -0.00612 3.00484 D16 -0.11276 0.00243 0.01628 -0.01494 -0.00972 -0.12248 D17 1.52628 0.00695 0.03488 0.02762 0.05765 1.58393 D18 -0.58255 -0.00425 -0.04363 -0.00542 -0.05011 -0.63266 D19 -2.73671 0.00702 0.00612 0.02373 0.01940 -2.71731 D20 -1.56471 0.00858 0.03284 0.03971 0.07280 -1.49191 D21 2.60964 -0.00262 -0.04567 0.00667 -0.03496 2.57468 D22 0.45548 0.00864 0.00408 0.03582 0.03455 0.49004 D23 0.06201 -0.00064 -0.00587 -0.00266 -0.00521 0.05680 D24 -3.10888 0.00052 0.00621 -0.00381 0.00331 -3.10558 D25 -3.09362 -0.00248 -0.01251 0.00458 -0.00338 -3.09700 D26 0.01867 -0.00132 -0.00043 0.00343 0.00513 0.02381 D27 -1.75467 -0.00324 0.02753 -0.01471 0.01115 -1.74352 D28 3.04220 -0.00372 -0.03840 -0.03061 -0.10783 2.93436 D29 -0.15263 -0.00239 -0.03901 0.02163 0.00070 -0.15193 D30 1.40430 -0.00073 0.03561 -0.02454 0.00799 1.41229 D31 -0.08202 -0.00121 -0.03033 -0.04044 -0.11100 -0.19302 D32 3.00634 0.00013 -0.03093 0.01180 -0.00246 3.00388 D33 -0.01017 -0.00038 0.00231 -0.00223 -0.00052 -0.01070 D34 3.12216 0.00043 0.00571 0.00069 0.00496 3.12712 D35 -3.12252 -0.00158 -0.00984 -0.00149 -0.00936 -3.13188 D36 0.00981 -0.00077 -0.00644 0.00143 -0.00387 0.00594 D37 -1.32488 0.01651 0.06510 0.04847 0.12606 -1.19882 D38 0.57624 0.01775 0.11301 0.10605 0.20951 0.78576 D39 2.86095 0.00725 0.00384 0.00347 0.03050 2.89145 D40 -0.02548 -0.00340 0.03966 -0.04274 -0.00978 -0.03526 D41 2.86338 -0.00790 -0.04210 -0.09319 -0.08527 2.77810 D42 1.99611 -0.01015 -0.04183 -0.05452 -0.11011 1.88600 D43 -1.39822 -0.01465 -0.12359 -0.10498 -0.18560 -1.58382 D44 2.96509 0.01580 0.11567 0.18019 0.22663 -3.09147 D45 -0.42925 0.01130 0.03391 0.12974 0.15113 -0.27811 D46 1.07359 -0.01478 -0.12261 -0.05485 -0.18168 0.89191 D47 -1.71137 0.01144 0.04646 0.05950 0.14136 -1.57000 Item Value Threshold Converged? Maximum Force 0.224257 0.000450 NO RMS Force 0.024876 0.000300 NO Maximum Displacement 0.564053 0.001800 NO RMS Displacement 0.109047 0.001200 NO Predicted change in Energy=-6.519973D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206056 0.564328 -0.041882 2 6 0 -0.797115 0.528078 0.016015 3 6 0 -0.056952 1.702846 0.058865 4 6 0 -0.648130 2.961383 0.086337 5 6 0 -2.057846 2.976827 -0.018136 6 6 0 -2.832847 1.804436 -0.075474 7 1 0 -2.778530 -0.356713 -0.077924 8 1 0 -0.293550 -0.437985 0.005870 9 1 0 -2.585264 3.933303 -0.037487 10 1 0 -3.916313 1.876260 -0.142069 11 6 0 1.402307 1.590513 -0.012965 12 1 0 1.691003 1.645166 -1.065333 13 1 0 1.866446 0.753530 0.476143 14 6 0 -0.020019 4.273730 0.191801 15 1 0 -0.071779 4.656740 1.230810 16 1 0 -0.793466 5.017689 -0.034674 17 16 0 1.949374 4.110567 0.590367 18 8 0 1.856504 2.827298 0.638352 19 8 0 2.643599 5.304022 0.227363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410596 0.000000 3 C 2.434137 1.389157 0.000000 4 C 2.861721 2.438875 1.390742 0.000000 5 C 2.417164 2.754448 2.373297 1.413667 0.000000 6 C 1.389915 2.404509 2.781001 2.477438 1.406562 7 H 1.085054 2.172024 3.415770 3.946561 3.411078 8 H 2.159766 1.089476 2.154516 3.418757 3.843730 9 H 3.390252 3.846543 3.372920 2.170817 1.092424 10 H 2.157818 3.401761 3.868477 3.451185 2.163447 11 C 3.751557 2.442758 1.465338 2.468489 3.727540 12 H 4.171659 2.933928 2.079061 2.920670 4.113856 13 H 4.109674 2.712398 2.185127 3.368925 4.537338 14 C 4.311964 3.829450 2.574584 1.458733 2.424618 15 H 4.787768 4.364366 3.177919 2.125143 2.885556 16 H 4.672032 4.489898 3.396967 2.064984 2.400843 17 S 5.499377 4.550528 3.178830 2.884735 4.208736 18 O 4.699803 3.565867 2.293798 2.568246 3.971835 19 O 6.786482 5.890060 4.504424 4.042687 5.251637 6 7 8 9 10 6 C 0.000000 7 H 2.161833 0.000000 8 H 3.388672 2.487720 0.000000 9 H 2.143552 4.294558 4.935786 0.000000 10 H 1.087884 2.506957 4.301398 2.452357 0.000000 11 C 4.241014 4.612517 2.644067 4.624931 5.327855 12 H 4.633617 4.995921 3.070089 4.957670 5.687513 13 H 4.846859 4.807851 2.511264 5.494770 5.923091 14 C 3.752446 5.396586 4.723309 2.597873 4.586985 15 H 4.179176 5.845853 5.244605 2.906809 4.939261 16 H 3.806013 5.729446 5.478680 2.094383 4.430833 17 S 5.350815 6.538829 5.105063 4.581328 6.319404 18 O 4.852402 5.668732 3.960409 4.627019 5.902452 19 O 6.506172 7.844527 6.453413 5.412025 7.410699 11 12 13 14 15 11 C 0.000000 12 H 1.092616 0.000000 13 H 1.074799 1.789398 0.000000 14 C 3.043780 3.378954 4.003925 0.000000 15 H 3.622383 4.177230 4.422815 1.108565 0.000000 16 H 4.070310 4.313786 5.051645 1.096807 1.500855 17 S 2.648388 2.980989 3.360003 2.015933 2.189414 18 O 1.469744 2.080233 2.080127 2.410998 2.723259 19 O 3.922844 3.995713 4.623076 2.856156 2.966337 16 17 18 19 16 H 0.000000 17 S 2.955794 0.000000 18 O 3.503300 1.287519 0.000000 19 O 3.458910 1.427604 2.631081 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 -3.265596 0.378876 -0.062080 2 6 0 -2.151581 1.242712 -0.011673 3 6 0 -0.861023 0.734642 0.066313 4 6 0 -0.590197 -0.629461 0.060162 5 6 0 -1.721510 -1.477138 0.054947 6 6 0 -3.039976 -0.991661 -0.011208 7 1 0 -4.271372 0.781842 -0.120175 8 1 0 -2.318520 2.319319 -0.013959 9 1 0 -1.582146 -2.560240 0.084222 10 1 0 -3.872810 -1.691425 -0.025646 11 6 0 0.236197 1.689176 0.245723 12 1 0 0.400412 1.812826 1.318827 13 1 0 0.161001 2.639991 -0.249748 14 6 0 0.697572 -1.314553 0.074430 15 1 0 0.980256 -1.650566 -0.943461 16 1 0 0.494687 -2.372779 0.279322 17 16 0 2.218414 -0.015462 -0.177343 18 8 0 1.391556 0.963676 -0.301033 19 8 0 3.444763 -0.567067 0.302087 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7108029 0.6498986 0.5326960 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 341.6422557090 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= 0.999949 -0.009786 0.000862 -0.002461 Ang= -1.16 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) = 0.536274872575E-01 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 1.0015 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 0.014080315 -0.003183150 -0.000144663 2 6 -0.021278802 -0.011569734 -0.001769150 3 6 -0.006406755 -0.016340661 0.000606645 4 6 -0.027782141 0.008219456 -0.010182926 5 6 -0.015417315 -0.006277203 0.002345193 6 6 0.005415422 0.011513474 0.000890974 7 1 0.000280260 -0.000124610 0.000360474 8 1 -0.000330167 0.000181495 0.000570931 9 1 0.001162116 -0.000932725 -0.000557040 10 1 0.000040798 0.000218202 -0.000251416 11 6 0.007331715 0.009828746 0.000263872 12 1 0.010402993 -0.000415840 -0.007140350 13 1 0.005455274 -0.006452239 0.008071151 14 6 0.001826722 0.007921047 0.038402554 15 1 -0.005517294 -0.001744017 0.013951585 16 1 0.019214142 0.014333995 -0.029143515 17 16 -0.002432330 0.199228350 -0.007775845 18 8 0.022917100 -0.202174384 -0.002884600 19 8 -0.008962051 -0.002230202 -0.005613875 ------------------------------------------------------------------- Cartesian Forces: Max 0.202174384 RMS 0.039162447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.184992857 RMS 0.020799648 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.32D-02 DEPred=-6.52D-02 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 8.59D-01 DXNew= 1.4270D+00 2.5772D+00 Trust test= 9.70D-01 RLast= 8.59D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00960 0.01260 0.01555 0.02154 0.02155 Eigenvalues --- 0.02156 0.02156 0.02157 0.02157 0.02649 Eigenvalues --- 0.03722 0.05795 0.06798 0.07091 0.07793 Eigenvalues --- 0.09154 0.09966 0.11638 0.13232 0.13474 Eigenvalues --- 0.15996 0.15997 0.16000 0.16037 0.16508 Eigenvalues --- 0.18820 0.21999 0.22451 0.22870 0.24252 Eigenvalues --- 0.24655 0.27909 0.32566 0.33715 0.33722 Eigenvalues --- 0.33726 0.33762 0.37071 0.37118 0.37232 Eigenvalues --- 0.38520 0.40169 0.42107 0.44440 0.45942 Eigenvalues --- 0.46467 0.47881 0.64820 1.55760 3.01938 Eigenvalues --- 5.99708 RFO step: Lambda=-3.23771934D-02 EMin= 9.59674878D-03 Quartic linear search produced a step of 0.24292. Iteration 1 RMS(Cart)= 0.06555603 RMS(Int)= 0.01172851 Iteration 2 RMS(Cart)= 0.00753569 RMS(Int)= 0.00809123 Iteration 3 RMS(Cart)= 0.00018350 RMS(Int)= 0.00808964 Iteration 4 RMS(Cart)= 0.00000601 RMS(Int)= 0.00808964 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00808964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66564 -0.01155 0.00543 -0.01955 -0.01422 2.65142 R2 2.62656 0.00669 0.00103 0.00520 0.00634 2.63290 R3 2.05046 -0.00005 -0.00214 -0.00237 -0.00452 2.04594 R4 2.62513 0.01260 0.00432 0.00056 0.00470 2.62982 R5 2.05881 -0.00032 -0.00012 -0.00415 -0.00427 2.05454 R6 2.62812 0.04301 -0.02611 0.02873 0.00238 2.63051 R7 2.76909 0.03792 -0.05507 0.06774 0.01202 2.78110 R8 2.67144 0.00587 0.00745 -0.00563 0.00187 2.67332 R9 2.75661 0.03438 -0.05869 0.02723 -0.03034 2.72627 R10 2.65802 -0.00921 0.00340 -0.02329 -0.01973 2.63829 R11 2.06438 -0.00137 0.00058 -0.00639 -0.00581 2.05857 R12 2.05580 -0.00001 -0.00136 -0.00185 -0.00322 2.05259 R13 2.06474 0.00961 -0.00502 0.01230 0.00729 2.07203 R14 2.03108 0.01105 -0.00950 0.01192 0.00242 2.03350 R15 2.77741 -0.00986 0.00565 0.01641 0.01890 2.79631 R16 2.09488 0.01273 -0.02765 0.00138 -0.02627 2.06861 R17 2.07266 0.00219 0.00540 0.00596 0.01136 2.08403 R18 3.80956 -0.00602 0.00260 0.01280 0.01737 3.82693 R19 2.43306 0.18499 0.01936 0.04285 0.06246 2.49552 R20 2.69778 -0.00480 0.00742 0.01113 0.01855 2.71633 A1 2.06502 0.00566 -0.00330 0.00943 0.00600 2.07102 A2 2.10195 -0.00316 0.00002 -0.00547 -0.00539 2.09656 A3 2.11604 -0.00250 0.00330 -0.00387 -0.00053 2.11551 A4 2.10799 0.00022 0.00010 -0.00210 -0.00236 2.10563 A5 2.07610 -0.00030 -0.00347 0.00463 0.00129 2.07738 A6 2.09889 0.00008 0.00341 -0.00243 0.00116 2.10006 A7 2.14052 -0.00812 0.00423 -0.01510 -0.01001 2.13051 A8 2.05360 0.00242 -0.00125 0.00578 0.00443 2.05803 A9 2.08709 0.00561 -0.00318 0.00901 0.00482 2.09191 A10 2.01786 -0.00401 0.00127 0.01222 0.01271 2.03057 A11 2.25560 0.00451 -0.01633 -0.03821 -0.05288 2.20273 A12 2.00965 -0.00052 0.01507 0.02616 0.04024 2.04989 A13 2.14523 0.00010 0.00034 -0.01033 -0.00993 2.13530 A14 2.08555 -0.00060 0.00346 0.00044 0.00384 2.08939 A15 2.05223 0.00051 -0.00375 0.01001 0.00619 2.05842 A16 2.08773 0.00618 -0.00249 0.00616 0.00384 2.09157 A17 2.10541 -0.00287 0.00264 -0.00199 0.00056 2.10597 A18 2.09003 -0.00332 -0.00014 -0.00417 -0.00439 2.08564 A19 1.88232 0.00237 0.01083 0.02442 0.03344 1.91576 A20 2.05718 0.00858 0.01733 0.01700 0.03616 2.09335 A21 1.79417 -0.00915 0.03392 0.03262 0.06780 1.86197 A22 1.94245 -0.00257 0.00447 -0.00206 -0.00457 1.93788 A23 1.87872 0.00300 -0.02398 -0.03219 -0.06200 1.81672 A24 1.89672 -0.00293 -0.03929 -0.04317 -0.08374 1.81298 A25 1.93744 -0.00077 -0.02094 -0.02300 -0.04781 1.88964 A26 1.86676 0.01322 0.03206 0.10117 0.11796 1.98471 A27 1.94134 0.01648 0.04423 0.03923 0.07925 2.02060 A28 1.49698 0.00167 0.01773 0.04876 0.09769 1.59467 A29 1.45884 0.00281 -0.01398 0.04059 0.04331 1.50215 A30 2.47289 -0.03089 -0.07586 -0.15101 -0.22894 2.24395 A31 1.58837 -0.00083 -0.03332 0.02497 -0.00188 1.58649 A32 1.93598 -0.00713 -0.02935 -0.06854 -0.09422 1.84176 A33 2.64200 0.00581 0.04524 0.02175 0.05508 2.69708 A34 2.57642 -0.02151 -0.01713 -0.05100 -0.06537 2.51104 D1 0.01681 0.00016 0.00081 -0.00167 -0.00038 0.01643 D2 -3.10287 -0.00031 -0.00092 -0.00684 -0.00572 -3.10859 D3 3.13863 0.00024 0.00166 0.00351 0.00459 -3.13997 D4 0.01896 -0.00022 -0.00008 -0.00166 -0.00076 0.01820 D5 -0.02707 -0.00003 0.00073 -0.00050 -0.00089 -0.02796 D6 3.11833 -0.00045 -0.00060 -0.00044 -0.00164 3.11669 D7 3.13446 -0.00011 -0.00008 -0.00571 -0.00585 3.12861 D8 -0.00333 -0.00053 -0.00141 -0.00564 -0.00660 -0.00993 D9 0.03312 -0.00087 -0.00231 -0.00113 -0.00186 0.03126 D10 -3.04056 0.00045 0.00173 0.00364 0.00987 -3.03069 D11 -3.13067 -0.00041 -0.00066 0.00419 0.00355 -3.12712 D12 0.07883 0.00091 0.00337 0.00896 0.01529 0.09411 D13 -0.06759 0.00092 0.00256 0.00442 0.00420 -0.06339 D14 3.08827 0.00211 0.00169 -0.01135 -0.01211 3.07617 D15 3.00484 -0.00056 -0.00149 -0.00058 -0.00779 2.99705 D16 -0.12248 0.00063 -0.00236 -0.01635 -0.02410 -0.14658 D17 1.58393 0.00369 0.01400 0.00423 0.01551 1.59944 D18 -0.63266 -0.00176 -0.01217 -0.02864 -0.04240 -0.67506 D19 -2.71731 0.00386 0.00471 -0.00766 -0.00827 -2.72558 D20 -1.49191 0.00553 0.01768 0.00982 0.02758 -1.46434 D21 2.57468 0.00007 -0.00849 -0.02305 -0.03033 2.54435 D22 0.49004 0.00569 0.00839 -0.00207 0.00380 0.49383 D23 0.05680 -0.00025 -0.00127 -0.00619 -0.00531 0.05149 D24 -3.10558 0.00031 0.00080 0.00102 0.00244 -3.10314 D25 -3.09700 -0.00122 -0.00082 0.00677 0.00875 -3.08825 D26 0.02381 -0.00066 0.00125 0.01398 0.01649 0.04030 D27 -1.74352 -0.00385 0.00271 -0.00018 0.00191 -1.74161 D28 2.93436 -0.01069 -0.02619 -0.08728 -0.13692 2.79744 D29 -0.15193 0.00552 0.00017 0.05244 0.06037 -0.09156 D30 1.41229 -0.00263 0.00194 -0.01580 -0.01435 1.39793 D31 -0.19302 -0.00947 -0.02696 -0.10290 -0.15319 -0.34620 D32 3.00388 0.00673 -0.00060 0.03682 0.04410 3.04798 D33 -0.01070 -0.00041 -0.00013 0.00443 0.00398 -0.00672 D34 3.12712 0.00001 0.00120 0.00438 0.00473 3.13186 D35 -3.13188 -0.00095 -0.00227 -0.00255 -0.00361 -3.13549 D36 0.00594 -0.00053 -0.00094 -0.00261 -0.00285 0.00308 D37 -1.19882 0.01440 0.03062 0.07059 0.10415 -1.09468 D38 0.78576 0.01413 0.05089 0.10001 0.14507 0.93083 D39 2.89145 0.01112 0.00741 0.05422 0.06929 2.96074 D40 -0.03526 -0.00824 -0.00238 -0.04923 -0.05075 -0.08601 D41 2.77810 -0.00841 -0.02071 -0.06442 -0.06630 2.71180 D42 1.88600 -0.00765 -0.02675 -0.05792 -0.08000 1.80600 D43 -1.58382 -0.00783 -0.04509 -0.07311 -0.09556 -1.67938 D44 -3.09147 0.01312 0.05505 0.14780 0.16086 -2.93061 D45 -0.27811 0.01295 0.03671 0.13262 0.14531 -0.13281 D46 0.89191 -0.00296 -0.04413 -0.03890 -0.08539 0.80652 D47 -1.57000 0.00826 0.03434 0.05051 0.09092 -1.47908 Item Value Threshold Converged? Maximum Force 0.184993 0.000450 NO RMS Force 0.020800 0.000300 NO Maximum Displacement 0.353660 0.001800 NO RMS Displacement 0.066120 0.001200 NO Predicted change in Energy=-2.531485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219339 0.564459 -0.058677 2 6 0 -0.818687 0.523509 0.012737 3 6 0 -0.076975 1.699345 0.075531 4 6 0 -0.680724 2.953196 0.107455 5 6 0 -2.090541 2.974191 -0.007567 6 6 0 -2.851064 1.805990 -0.085491 7 1 0 -2.788137 -0.355550 -0.105688 8 1 0 -0.317963 -0.441483 0.002665 9 1 0 -2.616689 3.927886 -0.025384 10 1 0 -3.932169 1.875850 -0.163735 11 6 0 1.389223 1.593731 0.004827 12 1 0 1.717249 1.678866 -1.037958 13 1 0 1.894097 0.784910 0.503690 14 6 0 -0.006013 4.220587 0.248189 15 1 0 -0.086980 4.538314 1.292592 16 1 0 -0.606317 5.082409 -0.088128 17 16 0 1.989737 4.123782 0.577952 18 8 0 1.934291 2.806574 0.654106 19 8 0 2.518367 5.375453 0.108866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403069 0.000000 3 C 2.428106 1.391642 0.000000 4 C 2.846225 2.435444 1.392004 0.000000 5 C 2.413713 2.761136 2.384657 1.414658 0.000000 6 C 1.393268 2.405196 2.780804 2.462456 1.396123 7 H 1.082663 2.159978 3.406733 3.928666 3.403445 8 H 2.151955 1.087214 2.155580 3.415614 3.848242 9 H 3.386981 3.850201 3.380344 2.171549 1.089350 10 H 2.159762 3.399080 3.866642 3.436003 2.149961 11 C 3.753019 2.453631 1.471697 2.478580 3.743606 12 H 4.206853 2.978218 2.111757 2.947230 4.151968 13 H 4.157548 2.769216 2.214641 3.389420 4.575115 14 C 4.284886 3.792660 2.528144 1.442679 2.442166 15 H 4.707909 4.276925 3.088865 2.066321 2.855023 16 H 4.797351 4.564959 3.428136 2.139472 2.579534 17 S 5.548909 4.600943 3.225155 2.953473 4.279377 18 O 4.773654 3.633541 2.367677 2.675561 4.082301 19 O 6.754228 5.889528 4.500077 4.012669 5.198236 6 7 8 9 10 6 C 0.000000 7 H 2.162550 0.000000 8 H 3.387552 2.474043 0.000000 9 H 2.135647 4.287618 4.937237 0.000000 10 H 1.086181 2.508251 4.296535 2.441410 0.000000 11 C 4.246557 4.611101 2.656423 4.636434 5.331531 12 H 4.668280 5.030554 3.117829 4.986624 5.720052 13 H 4.889406 4.857500 2.578424 5.523170 5.964979 14 C 3.746457 5.367166 4.678942 2.641239 4.591533 15 H 4.123696 5.762060 5.149334 2.917037 4.898478 16 H 3.971627 5.859356 5.532158 2.319150 4.620501 17 S 5.407927 6.584820 5.147628 4.649897 6.377481 18 O 4.944471 5.733902 4.005857 4.736081 5.995870 19 O 6.450553 7.813413 6.472464 5.336878 7.343770 11 12 13 14 15 11 C 0.000000 12 H 1.096471 0.000000 13 H 1.076082 1.790841 0.000000 14 C 2.984339 3.329287 3.934409 0.000000 15 H 3.536677 4.106477 4.316836 1.094662 0.000000 16 H 4.020161 4.229095 5.007077 1.102820 1.572304 17 S 2.662751 2.943303 3.341067 2.025125 2.235017 18 O 1.479746 2.044973 2.027650 2.434950 2.737175 19 O 3.948064 3.952437 4.649590 2.779500 2.981584 16 17 18 19 16 H 0.000000 17 S 2.846423 0.000000 18 O 3.490706 1.320573 0.000000 19 O 3.144572 1.437419 2.690274 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 -3.275631 0.372415 -0.026240 2 6 0 -2.170478 1.236012 0.011708 3 6 0 -0.875268 0.728960 0.056415 4 6 0 -0.615476 -0.638305 0.028687 5 6 0 -1.743618 -1.491848 0.032623 6 6 0 -3.050733 -1.002296 0.001814 7 1 0 -4.279603 0.776011 -0.062419 8 1 0 -2.340224 2.309849 0.021461 9 1 0 -1.603392 -2.572023 0.048171 10 1 0 -3.883185 -1.700000 -0.002865 11 6 0 0.231689 1.681540 0.238425 12 1 0 0.453061 1.793065 1.306511 13 1 0 0.202454 2.638951 -0.251945 14 6 0 0.686998 -1.257738 -0.005751 15 1 0 0.901968 -1.547443 -1.039261 16 1 0 0.685376 -2.312159 0.317365 17 16 0 2.259078 0.006859 -0.180366 18 8 0 1.442821 1.036179 -0.315036 19 8 0 3.381353 -0.694734 0.380381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6580599 0.6444233 0.5280419 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 340.7601507043 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= 0.999979 -0.006303 0.000598 0.001542 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.212086065401E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 1.0006 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 0.009399465 -0.002549535 0.000070868 2 6 -0.014871136 -0.009826914 -0.001112475 3 6 0.002533181 -0.013402242 0.000552091 4 6 -0.024244189 -0.001491971 -0.014079272 5 6 -0.007403092 0.000842194 0.002094379 6 6 0.001422930 0.004960594 0.000666377 7 1 -0.001240383 -0.001181982 0.000046051 8 1 0.000757435 -0.000841341 0.000380438 9 1 0.001222738 0.000891478 -0.000184741 10 1 -0.001452584 -0.000595054 -0.000313731 11 6 0.013743781 0.016248818 0.001574468 12 1 0.004750955 -0.003863921 -0.006810755 13 1 0.000415181 -0.010516894 0.006292629 14 6 0.012147136 0.027759978 0.030379764 15 1 -0.006678923 0.002778150 0.017379065 16 1 0.017737376 -0.001245990 -0.020479032 17 16 -0.020384577 0.173503360 -0.013170194 18 8 0.018570476 -0.170847998 -0.001389221 19 8 -0.006425769 -0.010620731 -0.001896708 ------------------------------------------------------------------- Cartesian Forces: Max 0.173503360 RMS 0.033896438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158214162 RMS 0.017711899 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.24D-02 DEPred=-2.53D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 2.4000D+00 1.6656D+00 Trust test= 1.28D+00 RLast= 5.55D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00970 0.01238 0.01543 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.02157 0.02504 Eigenvalues --- 0.02781 0.05505 0.06798 0.07294 0.07854 Eigenvalues --- 0.09050 0.10275 0.12828 0.13437 0.13778 Eigenvalues --- 0.15863 0.15998 0.16000 0.16028 0.16142 Eigenvalues --- 0.18442 0.21999 0.22521 0.23224 0.23943 Eigenvalues --- 0.24659 0.28261 0.30052 0.33712 0.33725 Eigenvalues --- 0.33727 0.33813 0.37076 0.37230 0.37573 Eigenvalues --- 0.37646 0.40673 0.42123 0.43042 0.45554 Eigenvalues --- 0.46397 0.46842 0.53682 1.53878 2.98623 Eigenvalues --- 4.68742 RFO step: Lambda=-2.31359247D-02 EMin= 9.70352241D-03 Quartic linear search produced a step of 1.32842. Iteration 1 RMS(Cart)= 0.09325378 RMS(Int)= 0.03119123 Iteration 2 RMS(Cart)= 0.02479606 RMS(Int)= 0.01733231 Iteration 3 RMS(Cart)= 0.00147765 RMS(Int)= 0.01727691 Iteration 4 RMS(Cart)= 0.00007768 RMS(Int)= 0.01727680 Iteration 5 RMS(Cart)= 0.00000491 RMS(Int)= 0.01727680 Iteration 6 RMS(Cart)= 0.00000031 RMS(Int)= 0.01727680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65142 -0.00546 -0.01890 0.00067 -0.01852 2.63289 R2 2.63290 0.00623 0.00842 0.01161 0.02007 2.65296 R3 2.04594 0.00165 -0.00600 0.00909 0.00309 2.04902 R4 2.62982 0.01200 0.00624 0.01610 0.02206 2.65188 R5 2.05454 0.00109 -0.00568 0.00596 0.00028 2.05482 R6 2.63051 0.03656 0.00317 0.04031 0.04274 2.67324 R7 2.78110 0.02450 0.01596 0.01663 0.03176 2.81286 R8 2.67332 0.00339 0.00249 -0.00603 -0.00337 2.66995 R9 2.72627 0.03509 -0.04030 0.08084 0.04294 2.76921 R10 2.63829 -0.00036 -0.02620 0.01391 -0.01209 2.62620 R11 2.05857 0.00019 -0.00772 0.00368 -0.00403 2.05454 R12 2.05259 0.00143 -0.00427 0.00789 0.00361 2.05620 R13 2.07203 0.00760 0.00968 0.01091 0.02058 2.09262 R14 2.03350 0.01102 0.00322 0.02397 0.02719 2.06070 R15 2.79631 -0.00906 0.02511 -0.00192 0.01702 2.81334 R16 2.06861 0.01788 -0.03490 0.04613 0.01123 2.07984 R17 2.08403 -0.00438 0.01510 -0.02941 -0.01432 2.06971 R18 3.82693 -0.01533 0.02307 -0.02964 -0.00372 3.82321 R19 2.49552 0.15821 0.08298 0.03341 0.11813 2.61365 R20 2.71633 -0.01099 0.02464 -0.00262 0.02202 2.73835 A1 2.07102 0.00423 0.00797 0.00755 0.01514 2.08615 A2 2.09656 -0.00168 -0.00716 0.00375 -0.00324 2.09332 A3 2.11551 -0.00255 -0.00070 -0.01134 -0.01188 2.10363 A4 2.10563 0.00048 -0.00314 -0.00016 -0.00389 2.10174 A5 2.07738 0.00008 0.00171 0.00700 0.00892 2.08631 A6 2.10006 -0.00055 0.00154 -0.00692 -0.00505 2.09500 A7 2.13051 -0.00664 -0.01330 -0.01601 -0.02751 2.10299 A8 2.05803 -0.00054 0.00588 -0.00995 -0.00534 2.05269 A9 2.09191 0.00708 0.00641 0.02583 0.03103 2.12294 A10 2.03057 -0.00241 0.01688 0.01487 0.03007 2.06064 A11 2.20273 0.00769 -0.07024 -0.00335 -0.06846 2.13426 A12 2.04989 -0.00527 0.05346 -0.01154 0.03794 2.08783 A13 2.13530 -0.00010 -0.01319 -0.01035 -0.02324 2.11206 A14 2.08939 -0.00148 0.00510 -0.01058 -0.00563 2.08377 A15 2.05842 0.00158 0.00823 0.02085 0.02886 2.08728 A16 2.09157 0.00445 0.00510 0.00367 0.00896 2.10053 A17 2.10597 -0.00293 0.00074 -0.01164 -0.01099 2.09498 A18 2.08564 -0.00151 -0.00584 0.00796 0.00203 2.08767 A19 1.91576 -0.00033 0.04443 -0.02345 0.01926 1.93502 A20 2.09335 0.00163 0.04804 -0.06412 -0.01509 2.07826 A21 1.86197 -0.01071 0.09007 -0.00617 0.08556 1.94753 A22 1.93788 -0.00101 -0.00608 -0.00562 -0.01707 1.92080 A23 1.81672 0.00703 -0.08236 0.06084 -0.02960 1.78713 A24 1.81298 0.00406 -0.11124 0.06386 -0.04613 1.76685 A25 1.88964 0.00093 -0.06351 0.02093 -0.05642 1.83321 A26 1.98471 0.00684 0.15670 0.02548 0.10772 2.09243 A27 2.02060 0.00602 0.10528 -0.03761 0.05157 2.07217 A28 1.59467 0.00387 0.12977 0.03562 0.22126 1.81593 A29 1.50215 0.00653 0.05754 0.07684 0.15051 1.65266 A30 2.24395 -0.01709 -0.30412 -0.02779 -0.32752 1.91643 A31 1.58649 0.00384 -0.00250 0.06271 0.06688 1.65337 A32 1.84176 -0.00354 -0.12516 -0.02555 -0.15495 1.68682 A33 2.69708 -0.00188 0.07317 -0.05236 0.01513 2.71221 A34 2.51104 -0.01758 -0.08684 -0.03810 -0.11468 2.39636 D1 0.01643 0.00013 -0.00051 -0.00144 -0.00125 0.01518 D2 -3.10859 0.00002 -0.00760 0.00369 -0.00020 -3.10879 D3 -3.13997 0.00002 0.00609 -0.00446 0.00040 -3.13956 D4 0.01820 -0.00009 -0.00100 0.00068 0.00146 0.01966 D5 -0.02796 -0.00013 -0.00118 -0.00231 -0.00571 -0.03367 D6 3.11669 -0.00039 -0.00218 -0.00063 -0.00391 3.11278 D7 3.12861 -0.00004 -0.00777 0.00061 -0.00745 3.12115 D8 -0.00993 -0.00029 -0.00877 0.00228 -0.00565 -0.01558 D9 0.03126 -0.00039 -0.00247 0.00666 0.00751 0.03877 D10 -3.03069 0.00075 0.01312 0.00742 0.02878 -3.00191 D11 -3.12712 -0.00027 0.00472 0.00159 0.00658 -3.12054 D12 0.09411 0.00087 0.02031 0.00235 0.02785 0.12196 D13 -0.06339 0.00023 0.00557 -0.00897 -0.00916 -0.07256 D14 3.07617 0.00102 -0.01608 -0.01981 -0.03960 3.03656 D15 2.99705 -0.00129 -0.01035 -0.01137 -0.03306 2.96399 D16 -0.14658 -0.00050 -0.03201 -0.02222 -0.06350 -0.21007 D17 1.59944 0.00019 0.02060 -0.06133 -0.04656 1.55287 D18 -0.67506 0.00050 -0.05633 0.03354 -0.02682 -0.70189 D19 -2.72558 0.00273 -0.01099 -0.00480 -0.02474 -2.75032 D20 -1.46434 0.00194 0.03663 -0.05865 -0.02224 -1.48658 D21 2.54435 0.00225 -0.04030 0.03622 -0.00250 2.54184 D22 0.49383 0.00449 0.00504 -0.00212 -0.00042 0.49341 D23 0.05149 0.00017 -0.00705 0.00557 0.00288 0.05438 D24 -3.10314 0.00029 0.00324 -0.00224 0.00232 -3.10081 D25 -3.08825 -0.00057 0.01163 0.01543 0.03261 -3.05564 D26 0.04030 -0.00044 0.02191 0.00761 0.03205 0.07236 D27 -1.74161 -0.00404 0.00254 -0.03239 -0.02918 -1.77079 D28 2.79744 -0.01185 -0.18188 -0.09502 -0.31614 2.48131 D29 -0.09156 0.00630 0.08020 0.05433 0.13783 0.04627 D30 1.39793 -0.00324 -0.01907 -0.04332 -0.06009 1.33785 D31 -0.34620 -0.01105 -0.20349 -0.10594 -0.34705 -0.69325 D32 3.04798 0.00710 0.05859 0.04340 0.10692 -3.12828 D33 -0.00672 -0.00037 0.00529 0.00006 0.00486 -0.00186 D34 3.13186 -0.00012 0.00629 -0.00163 0.00304 3.13489 D35 -3.13549 -0.00047 -0.00479 0.00796 0.00566 -3.12983 D36 0.00308 -0.00022 -0.00379 0.00627 0.00384 0.00693 D37 -1.09468 0.01081 0.13835 0.03774 0.17748 -0.91719 D38 0.93083 0.00908 0.19272 0.03643 0.22250 1.15332 D39 2.96074 0.01240 0.09205 0.08021 0.17663 3.13737 D40 -0.08601 -0.00726 -0.06742 -0.05280 -0.10630 -0.19230 D41 2.71180 -0.00934 -0.08808 -0.08872 -0.14389 2.56791 D42 1.80600 -0.00252 -0.10628 0.00455 -0.07869 1.72731 D43 -1.67938 -0.00459 -0.12694 -0.03137 -0.11628 -1.79566 D44 -2.93061 0.00917 0.21369 0.11408 0.23804 -2.69257 D45 -0.13281 0.00710 0.19303 0.07817 0.20044 0.06764 D46 0.80652 0.00039 -0.11343 0.00452 -0.11544 0.69108 D47 -1.47908 0.00363 0.12078 0.00164 0.12165 -1.35744 Item Value Threshold Converged? Maximum Force 0.158214 0.000450 NO RMS Force 0.017712 0.000300 NO Maximum Displacement 0.586714 0.001800 NO RMS Displacement 0.099760 0.001200 NO Predicted change in Energy=-3.625472D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.218337 0.568697 -0.081545 2 6 0 -0.829269 0.521056 0.015490 3 6 0 -0.082239 1.705575 0.105799 4 6 0 -0.730987 2.961999 0.146749 5 6 0 -2.136379 2.989419 0.004131 6 6 0 -2.867874 1.813025 -0.107012 7 1 0 -2.787957 -0.351453 -0.149027 8 1 0 -0.323835 -0.441633 0.004285 9 1 0 -2.653099 3.945942 -0.006012 10 1 0 -3.950077 1.860448 -0.209646 11 6 0 1.399812 1.594475 0.023236 12 1 0 1.742038 1.655926 -1.028126 13 1 0 1.898403 0.768262 0.531085 14 6 0 -0.001027 4.212882 0.370024 15 1 0 -0.176107 4.460692 1.427979 16 1 0 -0.295841 5.120275 -0.167823 17 16 0 2.013215 4.144988 0.547154 18 8 0 2.072531 2.766810 0.647310 19 8 0 2.278395 5.434635 -0.058070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393268 0.000000 3 C 2.427036 1.403316 0.000000 4 C 2.827052 2.446444 1.414620 0.000000 5 C 2.423624 2.793113 2.424475 1.412876 0.000000 6 C 1.403887 2.416630 2.795817 2.439430 1.389727 7 H 1.084295 2.150533 3.408402 3.911210 3.407262 8 H 2.148784 1.087363 2.163141 3.430857 3.880391 9 H 3.405952 3.880292 3.411901 2.164716 1.087216 10 H 2.164244 3.403542 3.883769 3.420961 2.147040 11 C 3.762207 2.474084 1.488501 2.534893 3.801431 12 H 4.214576 2.998113 2.148543 3.033481 4.229169 13 H 4.166856 2.786959 2.232122 3.445851 4.635804 14 C 4.289576 3.800166 2.522498 1.465402 2.488065 15 H 4.647256 4.235856 3.057391 2.048297 2.834546 16 H 4.941689 4.633677 3.432297 2.224064 2.820938 17 S 5.575944 4.636298 3.245990 3.015034 4.341582 18 O 4.875908 3.723312 2.462212 2.854535 4.263585 19 O 6.625595 5.814314 4.416485 3.900290 5.047096 6 7 8 9 10 6 C 0.000000 7 H 2.166360 0.000000 8 H 3.401177 2.470532 0.000000 9 H 2.146081 4.301888 4.967534 0.000000 10 H 1.088093 2.499340 4.300578 2.464327 0.000000 11 C 4.275263 4.621008 2.667781 4.685760 5.361557 12 H 4.703660 5.032219 3.119849 5.060249 5.754295 13 H 4.920985 4.866033 2.584513 5.576943 5.995521 14 C 3.769044 5.373039 4.680009 2.691867 4.633030 15 H 4.075775 5.697845 5.107007 2.908055 4.866820 16 H 4.190101 6.012553 5.564640 2.638542 4.897107 17 S 5.448946 6.614672 5.176253 4.703201 6.430608 18 O 5.087859 5.829413 4.055880 4.914139 6.150421 19 O 6.293055 7.691229 6.426976 5.151558 7.182733 11 12 13 14 15 11 C 0.000000 12 H 1.107364 0.000000 13 H 1.090473 1.800982 0.000000 14 C 2.989761 3.395751 3.936900 0.000000 15 H 3.559779 4.192666 4.329209 1.100606 0.000000 16 H 3.917015 4.110327 4.923738 1.095242 1.730887 17 S 2.675045 2.958119 3.378715 2.023154 2.380894 18 O 1.488754 2.037247 2.009484 2.543158 2.921482 19 O 3.940222 3.937935 4.718743 2.621394 3.030097 16 17 18 19 16 H 0.000000 17 S 2.606553 0.000000 18 O 3.436921 1.383085 0.000000 19 O 2.595681 1.449071 2.767170 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 -3.270123 0.373692 0.020418 2 6 0 -2.177843 1.238576 0.030110 3 6 0 -0.869555 0.730958 0.032132 4 6 0 -0.640742 -0.663950 -0.022874 5 6 0 -1.761719 -1.523300 0.011014 6 6 0 -3.054397 -1.013479 0.031193 7 1 0 -4.277647 0.774417 0.017014 8 1 0 -2.344866 2.312795 0.052801 9 1 0 -1.609092 -2.599747 0.008544 10 1 0 -3.901413 -1.696211 0.050882 11 6 0 0.245299 1.697951 0.226194 12 1 0 0.472352 1.827440 1.302268 13 1 0 0.195006 2.670234 -0.264994 14 6 0 0.703805 -1.232036 -0.152777 15 1 0 0.794630 -1.511000 -1.213561 16 1 0 0.963120 -2.149394 0.386450 17 16 0 2.291285 0.021984 -0.174987 18 8 0 1.529252 1.168302 -0.309834 19 8 0 3.220623 -0.872145 0.485824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4938824 0.6478354 0.5255996 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0188472620 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= 0.999962 -0.008025 0.001480 0.003193 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.174665987694E-01 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001122780 0.003697407 -0.000197904 2 6 -0.001083513 0.001035225 -0.000304373 3 6 -0.000901942 0.001812518 -0.001068521 4 6 0.003328646 -0.007391634 -0.011940061 5 6 0.004297432 0.002245462 0.003054589 6 6 -0.000012454 -0.005125430 0.000225643 7 1 -0.001494460 -0.000736884 -0.000072872 8 1 0.000694593 -0.000656424 0.000351757 9 1 0.000182055 0.001166347 -0.000139563 10 1 -0.000676506 -0.000746555 -0.000264537 11 6 0.012454721 0.016686795 0.002456703 12 1 -0.000793549 -0.004647306 -0.001753880 13 1 -0.004347421 -0.006571661 0.003096406 14 6 0.021181173 0.009017074 0.021179759 15 1 -0.003474373 0.006819913 0.005484580 16 1 0.003062310 -0.008130119 -0.006761752 17 16 -0.045806986 0.128876955 -0.006439538 18 8 0.010954158 -0.122927416 -0.006892280 19 8 0.003558897 -0.014424267 -0.000014155 ------------------------------------------------------------------- Cartesian Forces: Max 0.128876955 RMS 0.025225187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111632458 RMS 0.012212579 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.87D-02 DEPred=-3.63D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.17D-01 DXNew= 2.8013D+00 2.7522D+00 Trust test= 1.07D+00 RLast= 9.17D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00982 0.01206 0.01551 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.02157 0.02681 Eigenvalues --- 0.02871 0.05444 0.06646 0.07532 0.07768 Eigenvalues --- 0.08839 0.10906 0.12444 0.13575 0.13849 Eigenvalues --- 0.14831 0.15998 0.16000 0.16018 0.16033 Eigenvalues --- 0.18578 0.21999 0.22545 0.22702 0.23810 Eigenvalues --- 0.24611 0.28320 0.29735 0.33711 0.33725 Eigenvalues --- 0.33726 0.33818 0.36934 0.37104 0.37238 Eigenvalues --- 0.37612 0.40302 0.42206 0.43852 0.45904 Eigenvalues --- 0.46360 0.47352 0.53640 1.53741 2.91973 Eigenvalues --- 3.91190 RFO step: Lambda=-1.12776589D-02 EMin= 9.82284350D-03 Quartic linear search produced a step of 0.51480. Iteration 1 RMS(Cart)= 0.05986285 RMS(Int)= 0.01205149 Iteration 2 RMS(Cart)= 0.00925862 RMS(Int)= 0.00721987 Iteration 3 RMS(Cart)= 0.00023162 RMS(Int)= 0.00721610 Iteration 4 RMS(Cart)= 0.00000407 RMS(Int)= 0.00721610 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00721610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00046 -0.00953 0.00220 -0.00749 2.62540 R2 2.65296 -0.00481 0.01033 -0.01474 -0.00450 2.64846 R3 2.04902 0.00141 0.00159 0.00321 0.00480 2.05382 R4 2.65188 0.00130 0.01136 -0.00079 0.01050 2.66238 R5 2.05482 0.00090 0.00015 0.00202 0.00217 2.05699 R6 2.67324 0.00449 0.02200 -0.01992 0.00114 2.67438 R7 2.81286 0.00195 0.01635 -0.00676 0.00852 2.82138 R8 2.66995 -0.00189 -0.00173 -0.00628 -0.00789 2.66206 R9 2.76921 0.00856 0.02211 -0.01840 0.00465 2.77385 R10 2.62620 0.00282 -0.00622 0.00394 -0.00226 2.62395 R11 2.05454 0.00094 -0.00208 0.00272 0.00065 2.05519 R12 2.05620 0.00067 0.00186 0.00057 0.00243 2.05863 R13 2.09262 0.00116 0.01060 -0.00038 0.01021 2.10283 R14 2.06070 0.00443 0.01400 0.00787 0.02187 2.08257 R15 2.81334 -0.01374 0.00876 -0.01709 -0.01042 2.80292 R16 2.07984 0.00736 0.00578 0.00472 0.01050 2.09035 R17 2.06971 -0.00424 -0.00737 -0.00779 -0.01516 2.05455 R18 3.82321 -0.02615 -0.00192 -0.04728 -0.04768 3.77553 R19 2.61365 0.11163 0.06081 0.01898 0.08109 2.69474 R20 2.73835 -0.01218 0.01134 -0.00750 0.00383 2.74218 A1 2.08615 -0.00020 0.00779 -0.00292 0.00462 2.09077 A2 2.09332 0.00100 -0.00167 0.00692 0.00537 2.09869 A3 2.10363 -0.00080 -0.00611 -0.00393 -0.00993 2.09370 A4 2.10174 0.00184 -0.00200 0.00615 0.00395 2.10569 A5 2.08631 -0.00057 0.00459 -0.00203 0.00264 2.08895 A6 2.09500 -0.00127 -0.00260 -0.00402 -0.00652 2.08849 A7 2.10299 -0.00171 -0.01416 -0.00441 -0.01780 2.08520 A8 2.05269 -0.00390 -0.00275 -0.00372 -0.00711 2.04558 A9 2.12294 0.00559 0.01597 0.01012 0.02567 2.14861 A10 2.06064 -0.00198 0.01548 0.00091 0.01576 2.07640 A11 2.13426 0.01392 -0.03525 0.02163 -0.01150 2.12276 A12 2.08783 -0.01193 0.01953 -0.02296 -0.00553 2.08230 A13 2.11206 0.00237 -0.01197 0.00614 -0.00566 2.10640 A14 2.08377 -0.00190 -0.00290 -0.00449 -0.00747 2.07629 A15 2.08728 -0.00046 0.01486 -0.00159 0.01316 2.10045 A16 2.10053 -0.00032 0.00461 -0.00574 -0.00119 2.09934 A17 2.09498 -0.00064 -0.00566 -0.00106 -0.00670 2.08828 A18 2.08767 0.00096 0.00104 0.00681 0.00788 2.09554 A19 1.93502 -0.00067 0.00991 0.00006 0.00941 1.94444 A20 2.07826 -0.00262 -0.00777 -0.03962 -0.04807 2.03019 A21 1.94753 -0.01019 0.04404 -0.01387 0.03051 1.97804 A22 1.92080 0.00068 -0.00879 -0.00071 -0.01029 1.91051 A23 1.78713 0.00784 -0.01524 0.03877 0.01981 1.80694 A24 1.76685 0.00685 -0.02375 0.02917 0.00757 1.77443 A25 1.83321 0.00539 -0.02905 0.05961 0.02343 1.85665 A26 2.09243 -0.00531 0.05545 -0.04521 -0.03327 2.05916 A27 2.07217 -0.00050 0.02655 -0.02297 -0.00659 2.06558 A28 1.81593 0.00064 0.11390 0.01069 0.14383 1.95976 A29 1.65266 0.00289 0.07748 0.03711 0.11587 1.76853 A30 1.91643 0.00011 -0.16861 -0.00163 -0.18106 1.73537 A31 1.65337 -0.00162 0.03443 0.02140 0.05806 1.71143 A32 1.68682 0.00717 -0.07977 0.02093 -0.06569 1.62113 A33 2.71221 -0.00893 0.00779 -0.07456 -0.06758 2.64463 A34 2.39636 -0.00966 -0.05904 -0.01120 -0.06692 2.32944 D1 0.01518 0.00002 -0.00064 -0.00554 -0.00619 0.00898 D2 -3.10879 -0.00027 -0.00010 -0.01217 -0.01122 -3.12001 D3 -3.13956 0.00009 0.00021 0.00023 -0.00007 -3.13963 D4 0.01966 -0.00020 0.00075 -0.00640 -0.00510 0.01456 D5 -0.03367 0.00008 -0.00294 0.00094 -0.00281 -0.03648 D6 3.11278 -0.00014 -0.00201 0.00080 -0.00148 3.11131 D7 3.12115 0.00000 -0.00384 -0.00495 -0.00904 3.11211 D8 -0.01558 -0.00022 -0.00291 -0.00509 -0.00770 -0.02329 D9 0.03877 -0.00015 0.00387 0.00487 0.01000 0.04877 D10 -3.00191 -0.00030 0.01482 -0.01761 -0.00028 -3.00219 D11 -3.12054 0.00015 0.00339 0.01156 0.01512 -3.10542 D12 0.12196 0.00000 0.01434 -0.01093 0.00484 0.12680 D13 -0.07256 0.00027 -0.00472 0.00081 -0.00591 -0.07847 D14 3.03656 0.00031 -0.02039 -0.01461 -0.03706 2.99950 D15 2.96399 -0.00015 -0.01702 0.02336 0.00289 2.96688 D16 -0.21007 -0.00011 -0.03269 0.00793 -0.02826 -0.23833 D17 1.55287 -0.00105 -0.02397 -0.04204 -0.06845 1.48442 D18 -0.70189 0.00110 -0.01381 -0.00359 -0.01960 -0.72148 D19 -2.75032 0.00218 -0.01274 -0.00265 -0.01894 -2.76926 D20 -1.48658 -0.00075 -0.01145 -0.06389 -0.07639 -1.56297 D21 2.54184 0.00140 -0.00129 -0.02544 -0.02754 2.51431 D22 0.49341 0.00248 -0.00022 -0.02450 -0.02688 0.46653 D23 0.05438 -0.00002 0.00148 -0.00523 -0.00238 0.05200 D24 -3.10081 0.00021 0.00120 -0.00035 0.00114 -3.09968 D25 -3.05564 -0.00056 0.01679 0.00892 0.02817 -3.02747 D26 0.07236 -0.00032 0.01650 0.01380 0.03168 0.10404 D27 -1.77079 -0.00328 -0.01502 -0.05675 -0.07176 -1.84254 D28 2.48131 -0.00518 -0.16275 -0.09032 -0.25964 2.22167 D29 0.04627 0.00343 0.07096 0.01646 0.08395 0.13022 D30 1.33785 -0.00305 -0.03093 -0.07196 -0.10262 1.23522 D31 -0.69325 -0.00495 -0.17866 -0.10553 -0.29050 -0.98375 D32 -3.12828 0.00366 0.05504 0.00125 0.05308 -3.07520 D33 -0.00186 -0.00012 0.00250 0.00483 0.00738 0.00552 D34 3.13489 0.00009 0.00156 0.00495 0.00600 3.14090 D35 -3.12983 -0.00035 0.00291 -0.00004 0.00398 -3.12585 D36 0.00693 -0.00014 0.00198 0.00008 0.00260 0.00953 D37 -0.91719 0.00470 0.09137 0.02334 0.11284 -0.80435 D38 1.15332 0.00364 0.11454 0.03907 0.15140 1.30472 D39 3.13737 0.00907 0.09093 0.05999 0.14928 -2.99653 D40 -0.19230 -0.00259 -0.05472 -0.02461 -0.06943 -0.26173 D41 2.56791 -0.00984 -0.07407 -0.08701 -0.14803 2.41987 D42 1.72731 0.00538 -0.04051 0.06165 0.03164 1.75895 D43 -1.79566 -0.00187 -0.05986 -0.00075 -0.04697 -1.84263 D44 -2.69257 0.00725 0.12254 0.08775 0.17846 -2.51411 D45 0.06764 0.00000 0.10319 0.02536 0.09986 0.16749 D46 0.69108 0.00259 -0.05943 0.01021 -0.05055 0.64053 D47 -1.35744 -0.00176 0.06262 -0.00850 0.05074 -1.30669 Item Value Threshold Converged? Maximum Force 0.111632 0.000450 NO RMS Force 0.012213 0.000300 NO Maximum Displacement 0.303587 0.001800 NO RMS Displacement 0.064223 0.001200 NO Predicted change in Energy=-1.202155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205732 0.586348 -0.104643 2 6 0 -0.821036 0.538702 -0.002136 3 6 0 -0.067753 1.724287 0.106850 4 6 0 -0.735789 2.970247 0.171417 5 6 0 -2.136898 3.001385 0.028731 6 6 0 -2.861329 1.825046 -0.110718 7 1 0 -2.780554 -0.332389 -0.186576 8 1 0 -0.312067 -0.423357 -0.017914 9 1 0 -2.646067 3.962336 0.038840 10 1 0 -3.944646 1.860895 -0.219731 11 6 0 1.417889 1.598641 0.028348 12 1 0 1.770243 1.597983 -1.027163 13 1 0 1.865286 0.746617 0.565375 14 6 0 -0.015210 4.215840 0.461030 15 1 0 -0.268199 4.487481 1.503049 16 1 0 -0.142047 5.049820 -0.224854 17 16 0 1.980243 4.160307 0.543335 18 8 0 2.137287 2.745864 0.633617 19 8 0 2.117744 5.415969 -0.170873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389303 0.000000 3 C 2.431170 1.408873 0.000000 4 C 2.814234 2.439220 1.415223 0.000000 5 C 2.419696 2.792356 2.432784 1.408700 0.000000 6 C 1.401505 2.414387 2.803846 2.430845 1.388532 7 H 1.086835 2.152331 3.416914 3.900849 3.402160 8 H 2.147788 1.088510 2.165093 3.425190 3.880855 9 H 3.407605 3.879908 3.414848 2.156613 1.087558 10 H 2.159059 3.398895 3.893021 3.417663 2.151837 11 C 3.764712 2.477334 1.493011 2.557362 3.821544 12 H 4.205095 2.981188 2.163369 3.098370 4.283713 13 H 4.128898 2.753475 2.214210 3.444608 4.624872 14 C 4.276867 3.792786 2.517150 1.467860 2.482608 15 H 4.643011 4.261932 3.102385 2.072170 2.806089 16 H 4.918925 4.567364 3.342860 2.198678 2.870509 17 S 5.542152 4.610935 3.212320 2.988544 4.307989 18 O 4.906154 3.745319 2.486625 2.918654 4.324330 19 O 6.482443 5.696721 4.299074 3.773774 4.896124 6 7 8 9 10 6 C 0.000000 7 H 2.160278 0.000000 8 H 3.400392 2.475914 0.000000 9 H 2.153303 4.302738 4.968408 0.000000 10 H 1.089378 2.483285 4.295832 2.483791 0.000000 11 C 4.287459 4.626229 2.661459 4.701373 5.374673 12 H 4.726826 5.014247 3.072526 5.121554 5.777631 13 H 4.894998 4.828407 2.539671 5.565105 5.967690 14 C 3.760743 5.362174 4.673292 2.676550 4.631379 15 H 4.051806 5.691916 5.141165 2.841469 4.835617 16 H 4.219797 5.994276 5.479725 2.742676 4.962764 17 S 5.414984 6.586522 5.155546 4.657946 6.401084 18 O 5.136935 5.859480 4.058052 4.971322 6.204940 19 O 6.139179 7.552296 6.326539 4.985070 7.028052 11 12 13 14 15 11 C 0.000000 12 H 1.112770 0.000000 13 H 1.102047 1.808324 0.000000 14 C 3.015082 3.500819 3.947489 0.000000 15 H 3.655549 4.348151 4.407387 1.106163 0.000000 16 H 3.795807 4.026876 4.813669 1.087219 1.821480 17 S 2.672749 3.012651 3.415696 1.997922 2.466493 18 O 1.483241 2.051960 2.018819 2.612252 3.094431 19 O 3.886062 3.928232 4.733777 2.527667 3.058893 16 17 18 19 16 H 0.000000 17 S 2.425998 0.000000 18 O 3.352693 1.425995 0.000000 19 O 2.289899 1.451098 2.788736 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 -3.245354 0.373302 0.048980 2 6 0 -2.157153 1.236995 0.045415 3 6 0 -0.841203 0.734119 0.027668 4 6 0 -0.630776 -0.663396 -0.046681 5 6 0 -1.744996 -1.524320 -0.004756 6 6 0 -3.034679 -1.012274 0.045731 7 1 0 -4.257784 0.768340 0.060863 8 1 0 -2.322514 2.312627 0.068356 9 1 0 -1.580887 -2.599285 -0.022094 10 1 0 -3.889082 -1.687367 0.077203 11 6 0 0.267648 1.717219 0.209451 12 1 0 0.468756 1.907950 1.287150 13 1 0 0.160596 2.677932 -0.319773 14 6 0 0.708444 -1.230641 -0.245017 15 1 0 0.746887 -1.580317 -1.293752 16 1 0 1.050066 -1.988933 0.455220 17 16 0 2.279430 0.002257 -0.184537 18 8 0 1.571579 1.234123 -0.306676 19 8 0 3.081107 -0.938259 0.576009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4069077 0.6626586 0.5337619 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2560084773 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 -0.000874 0.001264 0.002716 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322535059988E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003362584 0.000548648 -0.000066769 2 6 0.005138012 0.002622362 -0.000181320 3 6 -0.003948270 0.001342201 -0.002460881 4 6 0.009870594 -0.009403151 -0.004446855 5 6 0.002505858 0.002293257 0.002065384 6 6 -0.002931107 -0.003127206 -0.000490161 7 1 -0.000394158 -0.000539021 -0.000118105 8 1 0.000266660 -0.000403147 0.000018716 9 1 -0.000829770 0.000696412 -0.000034267 10 1 -0.000185147 0.000084392 -0.000079953 11 6 0.011650196 0.010359768 0.003102355 12 1 -0.002083845 -0.002504646 0.001819627 13 1 -0.003818732 -0.001435988 0.001027186 14 6 0.026542604 -0.002359830 0.013451642 15 1 -0.000498185 0.007640741 -0.003351807 16 1 -0.009732458 0.001847600 -0.002164288 17 16 -0.046529742 0.098698912 0.006893779 18 8 0.007492429 -0.096927520 -0.011420376 19 8 0.010847647 -0.009433783 -0.003563908 ------------------------------------------------------------------- Cartesian Forces: Max 0.098698912 RMS 0.020267173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086937761 RMS 0.009805411 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.48D-02 DEPred=-1.20D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.57D-01 DXNew= 4.6286D+00 1.9701D+00 Trust test= 1.23D+00 RLast= 6.57D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00988 0.01157 0.01560 0.02154 0.02155 Eigenvalues --- 0.02156 0.02156 0.02157 0.02157 0.02831 Eigenvalues --- 0.03091 0.05701 0.06837 0.07438 0.07661 Eigenvalues --- 0.08813 0.10946 0.11372 0.13211 0.13628 Eigenvalues --- 0.14165 0.16000 0.16001 0.16014 0.16079 Eigenvalues --- 0.18730 0.21997 0.22557 0.22822 0.23990 Eigenvalues --- 0.24551 0.28344 0.30040 0.33713 0.33725 Eigenvalues --- 0.33727 0.33804 0.37075 0.37124 0.37461 Eigenvalues --- 0.37990 0.40232 0.42209 0.43968 0.45973 Eigenvalues --- 0.46486 0.47168 0.53700 1.50305 2.68123 Eigenvalues --- 3.36496 RFO step: Lambda=-1.17912317D-02 EMin= 9.88103131D-03 Quartic linear search produced a step of 0.41480. Iteration 1 RMS(Cart)= 0.05368979 RMS(Int)= 0.00354846 Iteration 2 RMS(Cart)= 0.00299654 RMS(Int)= 0.00198554 Iteration 3 RMS(Cart)= 0.00000894 RMS(Int)= 0.00198552 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00198552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 0.00306 -0.00311 0.00253 -0.00068 2.62472 R2 2.64846 -0.00165 -0.00187 0.00160 -0.00043 2.64803 R3 2.05382 0.00067 0.00199 0.00340 0.00539 2.05921 R4 2.66238 -0.00179 0.00436 0.00278 0.00718 2.66957 R5 2.05699 0.00048 0.00090 0.00211 0.00301 2.06000 R6 2.67438 -0.00027 0.00047 0.00993 0.01053 2.68491 R7 2.82138 -0.00296 0.00354 0.02371 0.02666 2.84805 R8 2.66206 0.00198 -0.00327 0.00655 0.00339 2.66544 R9 2.77385 0.00832 0.00193 0.05111 0.05354 2.82739 R10 2.62395 0.00333 -0.00094 0.00477 0.00378 2.62773 R11 2.05519 0.00100 0.00027 0.00315 0.00342 2.05861 R12 2.05863 0.00019 0.00101 0.00130 0.00230 2.06093 R13 2.10283 -0.00238 0.00424 -0.00082 0.00342 2.10625 R14 2.08257 0.00006 0.00907 0.01048 0.01955 2.10212 R15 2.80292 -0.01492 -0.00432 -0.00995 -0.01471 2.78821 R16 2.09035 -0.00117 0.00436 0.00678 0.01114 2.10149 R17 2.05455 0.00392 -0.00629 0.01363 0.00735 2.06189 R18 3.77553 -0.01930 -0.01978 -0.02822 -0.04742 3.72811 R19 2.69474 0.08694 0.03364 0.03003 0.06343 2.75817 R20 2.74218 -0.00538 0.00159 -0.00235 -0.00076 2.74142 A1 2.09077 -0.00120 0.00192 0.00036 0.00218 2.09296 A2 2.09869 0.00065 0.00223 0.00029 0.00256 2.10124 A3 2.09370 0.00055 -0.00412 -0.00064 -0.00472 2.08898 A4 2.10569 0.00162 0.00164 0.00316 0.00490 2.11059 A5 2.08895 -0.00075 0.00109 -0.00095 0.00008 2.08903 A6 2.08849 -0.00087 -0.00270 -0.00217 -0.00494 2.08355 A7 2.08520 0.00142 -0.00738 -0.00085 -0.00814 2.07706 A8 2.04558 -0.00472 -0.00295 -0.00553 -0.00894 2.03663 A9 2.14861 0.00338 0.01065 0.00794 0.01874 2.16735 A10 2.07640 -0.00313 0.00654 -0.00504 0.00117 2.07756 A11 2.12276 0.01381 -0.00477 0.02853 0.02485 2.14761 A12 2.08230 -0.01065 -0.00230 -0.02271 -0.02595 2.05635 A13 2.10640 0.00267 -0.00235 0.00471 0.00260 2.10899 A14 2.07629 -0.00092 -0.00310 -0.00055 -0.00378 2.07251 A15 2.10045 -0.00175 0.00546 -0.00410 0.00123 2.10168 A16 2.09934 -0.00134 -0.00049 -0.00234 -0.00286 2.09648 A17 2.08828 0.00075 -0.00278 0.00162 -0.00114 2.08714 A18 2.09554 0.00059 0.00327 0.00072 0.00401 2.09955 A19 1.94444 0.00051 0.00390 0.00911 0.01273 1.95716 A20 2.03019 -0.00212 -0.01994 -0.03351 -0.05371 1.97649 A21 1.97804 -0.00784 0.01266 -0.02599 -0.01409 1.96395 A22 1.91051 0.00061 -0.00427 0.00652 0.00141 1.91193 A23 1.80694 0.00549 0.00822 0.02764 0.03553 1.84247 A24 1.77443 0.00445 0.00314 0.02386 0.02675 1.80117 A25 1.85665 0.00588 0.00972 0.04346 0.05283 1.90948 A26 2.05916 -0.00724 -0.01380 -0.07110 -0.09524 1.96392 A27 2.06558 -0.00317 -0.00273 -0.04114 -0.04831 2.01727 A28 1.95976 -0.00374 0.05966 -0.02668 0.03657 1.99632 A29 1.76853 0.00020 0.04806 0.03190 0.07995 1.84848 A30 1.73537 0.00849 -0.07510 0.07378 -0.01331 1.72206 A31 1.71143 -0.00537 0.02408 0.02591 0.05276 1.76419 A32 1.62113 0.01396 -0.02725 0.05073 0.02422 1.64535 A33 2.64463 -0.01316 -0.02803 -0.11949 -0.14867 2.49596 A34 2.32944 -0.00221 -0.02776 0.01136 -0.01677 2.31267 D1 0.00898 0.00000 -0.00257 -0.00177 -0.00436 0.00462 D2 -3.12001 -0.00052 -0.00466 -0.00596 -0.01067 -3.13068 D3 -3.13963 0.00018 -0.00003 -0.00039 -0.00040 -3.14003 D4 0.01456 -0.00034 -0.00211 -0.00458 -0.00671 0.00786 D5 -0.03648 0.00032 -0.00117 0.00007 -0.00109 -0.03757 D6 3.11131 0.00001 -0.00061 -0.00184 -0.00243 3.10887 D7 3.11211 0.00014 -0.00375 -0.00130 -0.00505 3.10706 D8 -0.02329 -0.00017 -0.00320 -0.00321 -0.00640 -0.02968 D9 0.04877 -0.00040 0.00415 0.00176 0.00581 0.05459 D10 -3.00219 -0.00145 -0.00012 -0.01733 -0.01741 -3.01961 D11 -3.10542 0.00012 0.00627 0.00596 0.01214 -3.09328 D12 0.12680 -0.00093 0.00201 -0.01313 -0.01109 0.11571 D13 -0.07847 0.00080 -0.00245 0.00030 -0.00199 -0.08047 D14 2.99950 0.00090 -0.01537 0.01368 -0.00176 2.99775 D15 2.96688 0.00148 0.00120 0.01980 0.02145 2.98833 D16 -0.23833 0.00157 -0.01172 0.03319 0.02168 -0.21665 D17 1.48442 -0.00004 -0.02840 -0.03535 -0.06352 1.42090 D18 -0.72148 0.00046 -0.00813 -0.02419 -0.03226 -0.75375 D19 -2.76926 0.00218 -0.00786 -0.01105 -0.01889 -2.78816 D20 -1.56297 -0.00100 -0.03169 -0.05467 -0.08646 -1.64943 D21 2.51431 -0.00051 -0.01142 -0.04351 -0.05520 2.45911 D22 0.46653 0.00121 -0.01115 -0.03036 -0.04183 0.42470 D23 0.05200 -0.00052 -0.00099 -0.00184 -0.00294 0.04906 D24 -3.09968 0.00003 0.00047 0.00531 0.00567 -3.09401 D25 -3.02747 -0.00152 0.01168 -0.01680 -0.00499 -3.03246 D26 0.10404 -0.00097 0.01314 -0.00964 0.00362 0.10765 D27 -1.84254 -0.00276 -0.02977 -0.07471 -0.10495 -1.94749 D28 2.22167 0.00271 -0.10770 -0.02198 -0.12537 2.09630 D29 0.13022 -0.00007 0.03482 -0.02612 0.00615 0.13637 D30 1.23522 -0.00239 -0.04257 -0.06065 -0.10378 1.13144 D31 -0.98375 0.00308 -0.12050 -0.00791 -0.12420 -1.10795 D32 -3.07520 0.00030 0.02202 -0.01205 0.00732 -3.06788 D33 0.00552 -0.00006 0.00306 0.00164 0.00474 0.01026 D34 3.14090 0.00025 0.00249 0.00356 0.00608 -3.13621 D35 -3.12585 -0.00062 0.00165 -0.00564 -0.00398 -3.12983 D36 0.00953 -0.00031 0.00108 -0.00372 -0.00264 0.00688 D37 -0.80435 0.00045 0.04681 0.00871 0.05503 -0.74933 D38 1.30472 0.00040 0.06280 0.02365 0.08601 1.39073 D39 -2.99653 0.00444 0.06192 0.04823 0.11058 -2.88596 D40 -0.26173 0.00219 -0.02880 0.01137 -0.01459 -0.27632 D41 2.41987 -0.00838 -0.06141 -0.08671 -0.14488 2.27499 D42 1.75895 0.00806 0.01312 0.06736 0.08176 1.84071 D43 -1.84263 -0.00251 -0.01948 -0.03072 -0.04853 -1.89116 D44 -2.51411 0.00671 0.07403 0.07011 0.14041 -2.37370 D45 0.16749 -0.00386 0.04142 -0.02798 0.01012 0.17761 D46 0.64053 0.00313 -0.02097 0.01530 -0.00584 0.63469 D47 -1.30669 -0.00608 0.02105 -0.04766 -0.02581 -1.33250 Item Value Threshold Converged? Maximum Force 0.086938 0.000450 NO RMS Force 0.009805 0.000300 NO Maximum Displacement 0.222817 0.001800 NO RMS Displacement 0.053709 0.001200 NO Predicted change in Energy=-8.598232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193180 0.593818 -0.134108 2 6 0 -0.808287 0.548439 -0.038350 3 6 0 -0.050647 1.733061 0.096946 4 6 0 -0.729443 2.976798 0.201870 5 6 0 -2.133453 3.003734 0.069526 6 6 0 -2.855862 1.828091 -0.102443 7 1 0 -2.769112 -0.325521 -0.236770 8 1 0 -0.295792 -0.413032 -0.073664 9 1 0 -2.644762 3.964966 0.105837 10 1 0 -3.940794 1.859611 -0.208885 11 6 0 1.448102 1.589504 0.029449 12 1 0 1.817816 1.533675 -1.020542 13 1 0 1.832164 0.719160 0.606006 14 6 0 -0.033873 4.261185 0.526090 15 1 0 -0.345686 4.605391 1.536519 16 1 0 -0.149292 5.009025 -0.259992 17 16 0 1.936658 4.175738 0.568098 18 8 0 2.153510 2.734032 0.637255 19 8 0 2.113299 5.334346 -0.286857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388942 0.000000 3 C 2.437562 1.412675 0.000000 4 C 2.816736 2.441485 1.420794 0.000000 5 C 2.419242 2.792164 2.439968 1.410491 0.000000 6 C 1.401278 2.415405 2.813897 2.435937 1.390534 7 H 1.089688 2.155925 3.426248 3.906145 3.403207 8 H 2.148833 1.090103 2.166776 3.428545 3.882241 9 H 3.409713 3.881506 3.422121 2.157347 1.089368 10 H 2.159162 3.400126 3.904202 3.424851 2.157084 11 C 3.778502 2.485900 1.507121 2.587666 3.850868 12 H 4.213928 2.971836 2.186250 3.172605 4.354521 13 H 4.094738 2.723293 2.198207 3.438326 4.607951 14 C 4.306745 3.834422 2.564343 1.496190 2.489552 15 H 4.721964 4.376423 3.226407 2.140297 2.813091 16 H 4.866969 4.514447 3.296829 2.163294 2.840189 17 S 5.511697 4.589096 3.184029 2.946128 4.264736 18 O 4.906040 3.742392 2.480360 2.925732 4.332794 19 O 6.406380 5.612693 4.218913 3.725328 4.857331 6 7 8 9 10 6 C 0.000000 7 H 2.159540 0.000000 8 H 3.402560 2.480237 0.000000 9 H 2.157355 4.305940 4.971594 0.000000 10 H 1.090597 2.479600 4.297584 2.492242 0.000000 11 C 4.312588 4.639298 2.657433 4.732883 5.400922 12 H 4.772090 5.011070 3.025490 5.205238 5.824656 13 H 4.869211 4.793055 2.504398 5.552323 5.940684 14 C 3.778706 5.394567 4.719811 2.661033 4.644543 15 H 4.086634 5.773339 5.270650 2.782579 4.848767 16 H 4.179556 5.943179 5.427236 2.729699 4.929190 17 S 5.378598 6.561510 5.143200 4.609503 6.364950 18 O 5.144092 5.861484 4.050741 4.982069 6.214588 19 O 6.084438 7.474927 6.235505 4.966745 6.980824 11 12 13 14 15 11 C 0.000000 12 H 1.114579 0.000000 13 H 1.112394 1.819148 0.000000 14 C 3.095284 3.641446 4.004300 0.000000 15 H 3.818967 4.544748 4.551008 1.112058 0.000000 16 H 3.785310 4.065219 4.804068 1.091106 1.851741 17 S 2.686529 3.085190 3.458365 1.972830 2.516254 18 O 1.475457 2.074087 2.040575 2.670055 3.249098 19 O 3.816592 3.882100 4.709159 2.534345 3.146854 16 17 18 19 16 H 0.000000 17 S 2.394011 0.000000 18 O 3.359098 1.459562 0.000000 19 O 2.286017 1.450697 2.759933 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 -3.229594 0.384603 0.077703 2 6 0 -2.138241 1.243661 0.066452 3 6 0 -0.818684 0.740690 0.028494 4 6 0 -0.618788 -0.662791 -0.066043 5 6 0 -1.739145 -1.518472 -0.020275 6 6 0 -3.027872 -1.001922 0.056822 7 1 0 -4.243814 0.782095 0.105580 8 1 0 -2.299161 2.321491 0.093104 9 1 0 -1.577341 -2.595403 -0.047857 10 1 0 -3.887588 -1.671767 0.096802 11 6 0 0.293617 1.745842 0.182991 12 1 0 0.478383 2.007024 1.250666 13 1 0 0.129538 2.675986 -0.404657 14 6 0 0.724233 -1.282306 -0.292056 15 1 0 0.753740 -1.741280 -1.304551 16 1 0 1.015562 -1.955025 0.516083 17 16 0 2.257656 -0.043465 -0.214965 18 8 0 1.582977 1.245584 -0.331079 19 8 0 3.021400 -0.873522 0.697298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3445910 0.6700141 0.5393087 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8381707028 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= 0.999970 0.007458 0.000606 0.001736 Ang= 0.88 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) = -0.436108801958E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003930168 -0.000051692 0.000091837 2 6 0.007608925 0.004964082 0.000013858 3 6 -0.003224124 0.005933206 -0.003108066 4 6 0.015319346 -0.002531021 0.004529020 5 6 0.004197628 0.001015867 0.001411952 6 6 -0.001697466 -0.001320527 -0.000580707 7 1 0.000662504 0.000316058 -0.000085587 8 1 -0.000230112 0.000242079 -0.000336922 9 1 -0.000755929 -0.000372977 0.000286356 10 1 0.000621726 0.000446574 0.000189326 11 6 0.000550060 0.008386267 0.005620463 12 1 -0.002684860 0.000075831 0.004555137 13 1 -0.001645618 0.004155856 -0.001196071 14 6 0.020024093 -0.020837395 0.002309489 15 1 0.002350199 0.002230609 -0.010157985 16 1 -0.010131536 0.006219999 0.000956444 17 16 -0.041395930 0.079361748 0.015220775 18 8 0.005290965 -0.082071209 -0.012952308 19 8 0.009070297 -0.006163355 -0.006767011 ------------------------------------------------------------------- Cartesian Forces: Max 0.082071209 RMS 0.017285905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067517834 RMS 0.008277130 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.14D-02 DEPred=-8.60D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 4.6286D+00 1.3812D+00 Trust test= 1.32D+00 RLast= 4.60D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00978 0.01047 0.01548 0.02154 0.02155 Eigenvalues --- 0.02156 0.02156 0.02157 0.02161 0.02743 Eigenvalues --- 0.02857 0.05873 0.06611 0.07096 0.07699 Eigenvalues --- 0.08615 0.09758 0.11537 0.12504 0.13622 Eigenvalues --- 0.14044 0.16000 0.16002 0.16016 0.16085 Eigenvalues --- 0.19540 0.21999 0.22565 0.23455 0.23981 Eigenvalues --- 0.24591 0.29356 0.31358 0.33712 0.33725 Eigenvalues --- 0.33729 0.33801 0.37043 0.37194 0.37657 Eigenvalues --- 0.38845 0.40235 0.42207 0.44191 0.46299 Eigenvalues --- 0.46443 0.46988 0.57776 1.44296 2.29336 Eigenvalues --- 3.24113 RFO step: Lambda=-1.27539297D-02 EMin= 9.77580661D-03 Quartic linear search produced a step of 1.01949. Iteration 1 RMS(Cart)= 0.08147846 RMS(Int)= 0.01108396 Iteration 2 RMS(Cart)= 0.01372689 RMS(Int)= 0.00220676 Iteration 3 RMS(Cart)= 0.00033203 RMS(Int)= 0.00218500 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00218500 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62472 0.00201 -0.00070 0.00275 0.00199 2.62671 R2 2.64803 -0.00231 -0.00044 0.00004 -0.00054 2.64749 R3 2.05921 -0.00061 0.00550 -0.00199 0.00351 2.06272 R4 2.66957 -0.00575 0.00732 -0.00520 0.00219 2.67176 R5 2.06000 -0.00031 0.00307 -0.00037 0.00269 2.06269 R6 2.68491 -0.01028 0.01073 -0.03089 -0.01990 2.66501 R7 2.84805 -0.01105 0.02718 -0.03038 -0.00352 2.84452 R8 2.66544 -0.00123 0.00345 -0.00041 0.00312 2.66856 R9 2.82739 -0.00970 0.05458 -0.05366 0.00113 2.82852 R10 2.62773 0.00032 0.00386 -0.00037 0.00342 2.63115 R11 2.05861 0.00004 0.00349 0.00008 0.00357 2.06218 R12 2.06093 -0.00062 0.00235 -0.00239 -0.00005 2.06088 R13 2.10625 -0.00519 0.00349 -0.01266 -0.00918 2.09707 R14 2.10212 -0.00444 0.01993 -0.00599 0.01395 2.11607 R15 2.78821 -0.01789 -0.01500 -0.01691 -0.03164 2.75657 R16 2.10149 -0.00920 0.01136 -0.02727 -0.01591 2.08557 R17 2.06189 0.00465 0.00749 0.01780 0.02529 2.08718 R18 3.72811 -0.01981 -0.04834 -0.04727 -0.09537 3.63274 R19 2.75817 0.06752 0.06467 0.03738 0.10147 2.85965 R20 2.74142 0.00017 -0.00077 -0.00008 -0.00085 2.74057 A1 2.09296 -0.00231 0.00223 -0.00462 -0.00243 2.09052 A2 2.10124 0.00075 0.00261 -0.00106 0.00156 2.10280 A3 2.08898 0.00156 -0.00481 0.00568 0.00088 2.08986 A4 2.11059 0.00095 0.00500 0.00023 0.00540 2.11599 A5 2.08903 -0.00060 0.00009 -0.00275 -0.00277 2.08626 A6 2.08355 -0.00035 -0.00503 0.00252 -0.00262 2.08093 A7 2.07706 0.00294 -0.00830 0.00670 -0.00174 2.07531 A8 2.03663 -0.00471 -0.00912 -0.00266 -0.01240 2.02423 A9 2.16735 0.00182 0.01910 -0.00329 0.01579 2.18314 A10 2.07756 -0.00172 0.00119 -0.00002 0.00101 2.07857 A11 2.14761 0.01055 0.02533 0.01579 0.04160 2.18921 A12 2.05635 -0.00877 -0.02645 -0.01452 -0.04156 2.01479 A13 2.10899 0.00221 0.00265 0.00284 0.00565 2.11464 A14 2.07251 -0.00028 -0.00386 0.00463 0.00066 2.07317 A15 2.10168 -0.00193 0.00126 -0.00746 -0.00632 2.09536 A16 2.09648 -0.00199 -0.00292 -0.00422 -0.00717 2.08931 A17 2.08714 0.00148 -0.00116 0.00578 0.00463 2.09178 A18 2.09955 0.00051 0.00408 -0.00155 0.00255 2.10210 A19 1.95716 -0.00024 0.01298 0.00302 0.01515 1.97231 A20 1.97649 0.00069 -0.05475 -0.00713 -0.06200 1.91449 A21 1.96395 -0.00305 -0.01436 0.00814 -0.00692 1.95702 A22 1.91193 0.00054 0.00144 0.00242 0.00280 1.91472 A23 1.84247 0.00316 0.03622 0.00630 0.04250 1.88496 A24 1.80117 -0.00096 0.02727 -0.01297 0.01223 1.81340 A25 1.90948 0.00196 0.05386 0.01038 0.06310 1.97258 A26 1.96392 -0.00387 -0.09710 -0.02193 -0.12329 1.84063 A27 2.01727 0.00261 -0.04925 0.01070 -0.04296 1.97430 A28 1.99632 -0.00446 0.03728 -0.04169 -0.00351 1.99281 A29 1.84848 -0.00248 0.08151 0.01626 0.09670 1.94518 A30 1.72206 0.00650 -0.01357 0.02832 0.00031 1.72236 A31 1.76419 -0.00920 0.05379 0.00045 0.05787 1.82206 A32 1.64535 0.01427 0.02469 0.05429 0.08466 1.73000 A33 2.49596 -0.01192 -0.15157 -0.14238 -0.29585 2.20011 A34 2.31267 -0.00315 -0.01710 -0.01761 -0.03570 2.27697 D1 0.00462 0.00013 -0.00445 0.00022 -0.00429 0.00033 D2 -3.13068 -0.00053 -0.01088 0.00010 -0.01101 3.14150 D3 -3.14003 0.00036 -0.00041 -0.00037 -0.00069 -3.14072 D4 0.00786 -0.00031 -0.00684 -0.00049 -0.00741 0.00045 D5 -0.03757 0.00061 -0.00111 0.00694 0.00597 -0.03159 D6 3.10887 0.00016 -0.00248 0.00421 0.00185 3.11072 D7 3.10706 0.00039 -0.00515 0.00753 0.00240 3.10946 D8 -0.02968 -0.00006 -0.00652 0.00480 -0.00173 -0.03141 D9 0.05459 -0.00093 0.00593 -0.00980 -0.00428 0.05030 D10 -3.01961 -0.00182 -0.01775 -0.02131 -0.03925 -3.05886 D11 -3.09328 -0.00027 0.01237 -0.00970 0.00242 -3.09087 D12 0.11571 -0.00117 -0.01130 -0.02120 -0.03256 0.08315 D13 -0.08047 0.00137 -0.00203 0.01294 0.01159 -0.06887 D14 2.99775 0.00226 -0.00179 0.03615 0.03542 3.03316 D15 2.98833 0.00207 0.02186 0.02543 0.04877 3.03709 D16 -0.21665 0.00296 0.02210 0.04864 0.07259 -0.14406 D17 1.42090 0.00130 -0.06476 -0.01487 -0.07885 1.34205 D18 -0.75375 0.00023 -0.03289 -0.01491 -0.04666 -0.80041 D19 -2.78816 0.00309 -0.01926 0.00097 -0.01758 -2.80574 D20 -1.64943 0.00033 -0.08814 -0.02746 -0.11542 -1.76485 D21 2.45911 -0.00074 -0.05628 -0.02750 -0.08323 2.37588 D22 0.42470 0.00212 -0.04264 -0.01162 -0.05415 0.37055 D23 0.04906 -0.00083 -0.00299 -0.00653 -0.01010 0.03896 D24 -3.09401 -0.00019 0.00578 -0.00757 -0.00221 -3.09621 D25 -3.03246 -0.00237 -0.00509 -0.02960 -0.03447 -3.06694 D26 0.10765 -0.00172 0.00369 -0.03063 -0.02658 0.08107 D27 -1.94749 -0.00248 -0.10699 -0.09491 -0.20218 -2.14967 D28 2.09630 0.00488 -0.12782 -0.03070 -0.15140 1.94490 D29 0.13637 -0.00248 0.00627 -0.05883 -0.05484 0.08153 D30 1.13144 -0.00137 -0.10580 -0.07149 -0.17780 0.95364 D31 -1.10795 0.00599 -0.12663 -0.00727 -0.12702 -1.23498 D32 -3.06788 -0.00137 0.00746 -0.03541 -0.03046 -3.09834 D33 0.01026 -0.00016 0.00483 -0.00338 0.00157 0.01183 D34 -3.13621 0.00030 0.00620 -0.00061 0.00572 -3.13049 D35 -3.12983 -0.00082 -0.00406 -0.00234 -0.00643 -3.13626 D36 0.00688 -0.00036 -0.00270 0.00044 -0.00228 0.00461 D37 -0.74933 0.00018 0.05610 0.01441 0.07094 -0.67839 D38 1.39073 0.00019 0.08769 0.02721 0.11519 1.50592 D39 -2.88596 0.00161 0.11273 0.02694 0.14138 -2.74457 D40 -0.27632 0.00441 -0.01488 0.04273 0.02976 -0.24656 D41 2.27499 -0.00607 -0.14770 -0.08921 -0.23436 2.04063 D42 1.84071 0.00672 0.08336 0.07454 0.15814 1.99885 D43 -1.89116 -0.00376 -0.04947 -0.05739 -0.10599 -1.99714 D44 -2.37370 0.00369 0.14315 0.04595 0.18977 -2.18393 D45 0.17761 -0.00679 0.01032 -0.08598 -0.07435 0.10326 D46 0.63469 -0.00095 -0.00595 -0.03012 -0.03783 0.59687 D47 -1.33250 -0.00393 -0.02631 -0.02085 -0.04135 -1.37385 Item Value Threshold Converged? Maximum Force 0.067518 0.000450 NO RMS Force 0.008277 0.000300 NO Maximum Displacement 0.408326 0.001800 NO RMS Displacement 0.088129 0.001200 NO Predicted change in Energy=-1.168735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167663 0.611731 -0.178471 2 6 0 -0.780237 0.577440 -0.101309 3 6 0 -0.026707 1.759495 0.082735 4 6 0 -0.707810 2.982958 0.250312 5 6 0 -2.115892 3.004882 0.145597 6 6 0 -2.840329 1.836167 -0.073300 7 1 0 -2.737267 -0.308597 -0.319935 8 1 0 -0.260234 -0.378724 -0.183654 9 1 0 -2.634494 3.961012 0.233401 10 1 0 -3.926775 1.868058 -0.162574 11 6 0 1.469558 1.601184 0.038793 12 1 0 1.863676 1.488701 -0.992471 13 1 0 1.773988 0.719016 0.657659 14 6 0 -0.067478 4.293875 0.584748 15 1 0 -0.475056 4.751591 1.502566 16 1 0 -0.181351 4.916566 -0.320342 17 16 0 1.852134 4.204915 0.636229 18 8 0 2.159491 2.723479 0.665123 19 8 0 2.153811 5.118269 -0.449123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389993 0.000000 3 C 2.443212 1.413836 0.000000 4 C 2.817399 2.432159 1.410265 0.000000 5 C 2.415548 2.781620 2.433030 1.412140 0.000000 6 C 1.400994 2.414365 2.818989 2.442845 1.392344 7 H 1.091543 2.159358 3.433116 3.908735 3.403230 8 H 2.149259 1.091529 2.167367 3.419000 3.873069 9 H 3.406648 3.872836 3.416129 2.160784 1.091258 10 H 2.161731 3.401492 3.909283 3.431502 2.160240 11 C 3.775658 2.475734 1.505258 2.587464 3.851912 12 H 4.205160 2.935105 2.191562 3.223330 4.408057 13 H 4.030786 2.668360 2.157692 3.383886 4.540766 14 C 4.307141 3.845854 2.583944 1.496789 2.459747 15 H 4.777995 4.482085 3.342092 2.179536 2.754033 16 H 4.743118 4.385733 3.186454 2.083662 2.759363 17 S 5.452841 4.542237 3.133126 2.862766 4.174450 18 O 4.888291 3.719530 2.459248 2.908747 4.316015 19 O 6.249581 5.417447 4.039665 3.638356 4.801089 6 7 8 9 10 6 C 0.000000 7 H 2.161357 0.000000 8 H 3.402178 2.481771 0.000000 9 H 2.156711 4.306543 4.964309 0.000000 10 H 1.090573 2.485462 4.300232 2.491434 0.000000 11 C 4.317744 4.633932 2.638503 4.738133 5.406679 12 H 4.805546 4.985104 2.941505 5.277179 5.861908 13 H 4.803567 4.728964 2.459858 5.488647 5.872970 14 C 3.763252 5.397127 4.739281 2.612243 4.619226 15 H 4.071556 5.834776 5.404592 2.626588 4.796021 16 H 4.076770 5.816790 5.297642 2.690284 4.831821 17 S 5.304113 6.507584 5.113126 4.511274 6.284487 18 O 5.131354 5.843121 4.024817 4.969926 6.201568 19 O 5.987894 7.306860 6.009577 4.973223 6.900688 11 12 13 14 15 11 C 0.000000 12 H 1.109723 0.000000 13 H 1.119774 1.823015 0.000000 14 C 3.148195 3.753129 4.021931 0.000000 15 H 3.981107 4.726661 4.694009 1.103637 0.000000 16 H 3.721053 4.047734 4.732786 1.104490 1.853773 17 S 2.698649 3.167114 3.486841 1.922362 2.542677 18 O 1.458712 2.088013 2.041210 2.726168 3.428612 19 O 3.616095 3.681462 4.552214 2.585080 3.294615 16 17 18 19 16 H 0.000000 17 S 2.357231 0.000000 18 O 3.355639 1.513260 0.000000 19 O 2.347392 1.450245 2.641324 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 -3.191379 0.424609 0.114061 2 6 0 -2.082861 1.263036 0.096574 3 6 0 -0.770390 0.741863 0.027784 4 6 0 -0.595861 -0.652958 -0.085625 5 6 0 -1.730399 -1.492659 -0.042445 6 6 0 -3.014215 -0.964210 0.063292 7 1 0 -4.199286 0.840342 0.166557 8 1 0 -2.225499 2.344479 0.136200 9 1 0 -1.586230 -2.573414 -0.087452 10 1 0 -3.881522 -1.623981 0.106085 11 6 0 0.344700 1.748076 0.127332 12 1 0 0.519423 2.100586 1.164971 13 1 0 0.124214 2.622551 -0.536424 14 6 0 0.711567 -1.349261 -0.300503 15 1 0 0.718454 -1.985878 -1.201993 16 1 0 0.913230 -1.893489 0.639203 17 16 0 2.216885 -0.153976 -0.272452 18 8 0 1.604616 1.224956 -0.389194 19 8 0 2.910395 -0.684774 0.885352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3089340 0.6865527 0.5554815 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8529513342 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= 0.999816 0.018438 0.001094 0.005273 Ang= 2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577358517938E-01 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001813105 -0.001373510 0.000156744 2 6 0.004244377 0.002739907 -0.000266735 3 6 -0.004042800 0.002496163 -0.003480297 4 6 0.004477031 -0.000088396 0.010090975 5 6 -0.000956372 -0.001851210 0.000047778 6 6 0.000180671 0.001747790 -0.000308390 7 1 0.001279217 0.001065875 -0.000007171 8 1 -0.000581694 0.000679378 -0.000572564 9 1 -0.000483452 -0.001229023 0.000405893 10 1 0.000893593 0.000381405 0.000388998 11 6 -0.002873314 0.004575234 0.008505025 12 1 -0.001259987 0.002713537 0.003143334 13 1 0.003010880 0.006144318 -0.002372551 14 6 0.021423019 -0.020374332 -0.015102809 15 1 0.004816929 -0.001341039 -0.006885668 16 1 -0.008540054 0.011755933 0.003171955 17 16 -0.027840694 0.055288930 0.021095152 18 8 0.004499676 -0.062915393 -0.007972423 19 8 0.003566080 -0.000415567 -0.010037245 ------------------------------------------------------------------- Cartesian Forces: Max 0.062915393 RMS 0.013379167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048734142 RMS 0.006244264 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.41D-02 DEPred=-1.17D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 4.6286D+00 2.1177D+00 Trust test= 1.21D+00 RLast= 7.06D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00969 0.01025 0.01541 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02158 0.02772 Eigenvalues --- 0.02952 0.05282 0.06279 0.07267 0.07633 Eigenvalues --- 0.08036 0.10612 0.11294 0.13439 0.13919 Eigenvalues --- 0.14684 0.16001 0.16004 0.16016 0.16080 Eigenvalues --- 0.20685 0.22002 0.22575 0.23008 0.24211 Eigenvalues --- 0.24766 0.29475 0.31652 0.33711 0.33725 Eigenvalues --- 0.33728 0.33826 0.36941 0.37180 0.37524 Eigenvalues --- 0.38196 0.40304 0.42168 0.43313 0.45848 Eigenvalues --- 0.46439 0.47161 0.56386 1.39604 2.11234 Eigenvalues --- 3.23468 RFO step: Lambda=-8.40726313D-03 EMin= 9.69124433D-03 Quartic linear search produced a step of 0.46731. Iteration 1 RMS(Cart)= 0.06086527 RMS(Int)= 0.00550873 Iteration 2 RMS(Cart)= 0.00611092 RMS(Int)= 0.00054805 Iteration 3 RMS(Cart)= 0.00006393 RMS(Int)= 0.00054571 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00054571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62671 -0.00019 0.00093 0.00020 0.00118 2.62788 R2 2.64749 -0.00069 -0.00025 0.00190 0.00171 2.64921 R3 2.06272 -0.00157 0.00164 -0.00364 -0.00200 2.06072 R4 2.67176 -0.00421 0.00103 -0.00215 -0.00114 2.67062 R5 2.06269 -0.00083 0.00126 -0.00137 -0.00011 2.06258 R6 2.66501 -0.00598 -0.00930 -0.00998 -0.01953 2.64549 R7 2.84452 -0.00488 -0.00165 0.00037 -0.00117 2.84335 R8 2.66856 0.00103 0.00146 0.00802 0.00942 2.67798 R9 2.82852 -0.00470 0.00053 0.00670 0.00694 2.83546 R10 2.63115 -0.00231 0.00160 -0.00214 -0.00052 2.63063 R11 2.06218 -0.00081 0.00167 -0.00144 0.00023 2.06241 R12 2.06088 -0.00091 -0.00002 -0.00213 -0.00215 2.05873 R13 2.09707 -0.00364 -0.00429 -0.00600 -0.01029 2.08678 R14 2.11607 -0.00533 0.00652 -0.00637 0.00015 2.11621 R15 2.75657 -0.01490 -0.01479 -0.00969 -0.02433 2.73224 R16 2.08557 -0.00806 -0.00744 -0.01195 -0.01939 2.06618 R17 2.08718 0.00491 0.01182 0.01688 0.02870 2.11589 R18 3.63274 -0.01609 -0.04457 -0.03331 -0.07797 3.55477 R19 2.85965 0.04873 0.04742 0.02867 0.07640 2.93605 R20 2.74057 0.00799 -0.00040 0.00389 0.00349 2.74406 A1 2.09052 -0.00123 -0.00114 -0.00168 -0.00282 2.08770 A2 2.10280 0.00007 0.00073 -0.00158 -0.00085 2.10195 A3 2.08986 0.00116 0.00041 0.00326 0.00367 2.09353 A4 2.11599 0.00017 0.00252 -0.00183 0.00059 2.11658 A5 2.08626 -0.00035 -0.00129 -0.00114 -0.00239 2.08388 A6 2.08093 0.00018 -0.00122 0.00297 0.00179 2.08272 A7 2.07531 0.00251 -0.00082 0.00784 0.00695 2.08226 A8 2.02423 -0.00197 -0.00580 0.00488 -0.00070 2.02353 A9 2.18314 -0.00052 0.00738 -0.01246 -0.00578 2.17736 A10 2.07857 -0.00176 0.00047 -0.00454 -0.00401 2.07456 A11 2.18921 0.00235 0.01944 -0.00637 0.01192 2.20114 A12 2.01479 -0.00054 -0.01942 0.01172 -0.00730 2.00749 A13 2.11464 0.00092 0.00264 0.00042 0.00290 2.11755 A14 2.07317 0.00051 0.00031 0.00555 0.00592 2.07909 A15 2.09536 -0.00144 -0.00295 -0.00598 -0.00887 2.08649 A16 2.08931 -0.00051 -0.00335 0.00101 -0.00239 2.08693 A17 2.09178 0.00071 0.00216 0.00111 0.00329 2.09506 A18 2.10210 -0.00021 0.00119 -0.00211 -0.00091 2.10119 A19 1.97231 -0.00106 0.00708 -0.00327 0.00388 1.97619 A20 1.91449 0.00428 -0.02897 0.02075 -0.00853 1.90596 A21 1.95702 0.00256 -0.00324 0.01708 0.01322 1.97024 A22 1.91472 0.00003 0.00131 0.00057 0.00167 1.91639 A23 1.88496 -0.00044 0.01986 -0.01484 0.00463 1.88959 A24 1.81340 -0.00581 0.00572 -0.02229 -0.01661 1.79679 A25 1.97258 -0.00222 0.02949 -0.00861 0.02074 1.99331 A26 1.84063 0.00244 -0.05762 0.03321 -0.02581 1.81482 A27 1.97430 0.00841 -0.02008 0.02662 0.00383 1.97813 A28 1.99281 -0.00507 -0.00164 -0.06277 -0.06458 1.92823 A29 1.94518 -0.00680 0.04519 -0.04137 0.00305 1.94823 A30 1.72236 0.00460 0.00014 0.06365 0.06151 1.78388 A31 1.82206 -0.00928 0.02704 -0.00813 0.01835 1.84042 A32 1.73000 0.00444 0.03956 0.01249 0.05086 1.78086 A33 2.20011 -0.00488 -0.13825 -0.08831 -0.22554 1.97457 A34 2.27697 -0.00292 -0.01668 -0.00503 -0.02178 2.25519 D1 0.00033 0.00012 -0.00201 0.00057 -0.00158 -0.00125 D2 3.14150 -0.00052 -0.00515 -0.00040 -0.00551 3.13598 D3 -3.14072 0.00038 -0.00032 0.00112 0.00066 -3.14006 D4 0.00045 -0.00026 -0.00346 0.00016 -0.00327 -0.00282 D5 -0.03159 0.00073 0.00279 0.00933 0.01199 -0.01960 D6 3.11072 0.00027 0.00086 0.00657 0.00746 3.11819 D7 3.10946 0.00047 0.00112 0.00878 0.00977 3.11922 D8 -0.03141 0.00002 -0.00081 0.00602 0.00523 -0.02618 D9 0.05030 -0.00129 -0.00200 -0.01544 -0.01732 0.03298 D10 -3.05886 -0.00189 -0.01834 -0.02341 -0.04152 -3.10038 D11 -3.09087 -0.00065 0.00113 -0.01448 -0.01338 -3.10425 D12 0.08315 -0.00125 -0.01521 -0.02245 -0.03758 0.04557 D13 -0.06887 0.00181 0.00542 0.02072 0.02597 -0.04290 D14 3.03316 0.00338 0.01655 0.04710 0.06385 3.09701 D15 3.03709 0.00245 0.02279 0.02988 0.05258 3.08968 D16 -0.14406 0.00402 0.03392 0.05626 0.09047 -0.05359 D17 1.34205 0.00255 -0.03685 0.01674 -0.02036 1.32169 D18 -0.80041 0.00012 -0.02181 0.00303 -0.01894 -0.81935 D19 -2.80574 0.00313 -0.00822 0.00767 -0.00094 -2.80668 D20 -1.76485 0.00185 -0.05394 0.00776 -0.04632 -1.81116 D21 2.37588 -0.00058 -0.03889 -0.00595 -0.04490 2.33098 D22 0.37055 0.00243 -0.02530 -0.00131 -0.02690 0.34365 D23 0.03896 -0.00112 -0.00472 -0.01157 -0.01626 0.02270 D24 -3.09621 -0.00046 -0.00103 -0.01004 -0.01117 -3.10738 D25 -3.06694 -0.00260 -0.01611 -0.03501 -0.05046 -3.11740 D26 0.08107 -0.00194 -0.01242 -0.03347 -0.04537 0.03570 D27 -2.14967 -0.00058 -0.09448 -0.03909 -0.13397 -2.28364 D28 1.94490 0.00549 -0.07075 0.02178 -0.04815 1.89675 D29 0.08153 -0.00467 -0.02563 -0.08104 -0.10758 -0.02605 D30 0.95364 0.00091 -0.08309 -0.01388 -0.09731 0.85633 D31 -1.23498 0.00698 -0.05936 0.04700 -0.01149 -1.24646 D32 -3.09834 -0.00318 -0.01423 -0.05583 -0.07092 3.11392 D33 0.01183 -0.00021 0.00073 -0.00378 -0.00294 0.00889 D34 -3.13049 0.00025 0.00267 -0.00100 0.00161 -3.12888 D35 -3.13626 -0.00087 -0.00301 -0.00529 -0.00800 3.13893 D36 0.00461 -0.00041 -0.00106 -0.00251 -0.00345 0.00116 D37 -0.67839 0.00034 0.03315 -0.00070 0.03166 -0.64672 D38 1.50592 0.00042 0.05383 -0.00398 0.04937 1.55529 D39 -2.74457 -0.00257 0.06607 -0.02067 0.04522 -2.69935 D40 -0.24656 0.00613 0.01391 0.06553 0.07961 -0.16695 D41 2.04063 -0.00126 -0.10952 -0.03100 -0.14102 1.89960 D42 1.99885 0.00432 0.07390 0.04054 0.11451 2.11336 D43 -1.99714 -0.00307 -0.04953 -0.05600 -0.10613 -2.10327 D44 -2.18393 -0.00177 0.08868 -0.01374 0.07515 -2.10878 D45 0.10326 -0.00916 -0.03475 -0.11028 -0.14549 -0.04223 D46 0.59687 -0.00436 -0.01768 -0.03660 -0.05430 0.54256 D47 -1.37385 0.00077 -0.01932 0.00540 -0.01551 -1.38936 Item Value Threshold Converged? Maximum Force 0.048734 0.000450 NO RMS Force 0.006244 0.000300 NO Maximum Displacement 0.379587 0.001800 NO RMS Displacement 0.063644 0.001200 NO Predicted change in Energy=-6.900338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158400 0.616210 -0.205967 2 6 0 -0.769110 0.594244 -0.149367 3 6 0 -0.025082 1.775561 0.070030 4 6 0 -0.702082 2.983972 0.273065 5 6 0 -2.117276 2.995890 0.200054 6 6 0 -2.839376 1.830509 -0.041426 7 1 0 -2.718966 -0.303844 -0.374559 8 1 0 -0.242804 -0.353966 -0.272681 9 1 0 -2.647676 3.941417 0.325598 10 1 0 -3.926500 1.859237 -0.106244 11 6 0 1.471732 1.623158 0.054110 12 1 0 1.887093 1.509157 -0.962702 13 1 0 1.758932 0.741669 0.682249 14 6 0 -0.070817 4.312057 0.571528 15 1 0 -0.513267 4.837769 1.422019 16 1 0 -0.216868 4.898884 -0.370801 17 16 0 1.803921 4.233039 0.704428 18 8 0 2.155513 2.719657 0.702636 19 8 0 2.222400 4.917400 -0.505986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390616 0.000000 3 C 2.443628 1.413231 0.000000 4 C 2.820750 2.427702 1.399932 0.000000 5 C 2.414420 2.776247 2.425570 1.417127 0.000000 6 C 1.401901 2.413712 2.817037 2.448960 1.392068 7 H 1.090484 2.158521 3.431995 3.911134 3.403006 8 H 2.148302 1.091471 2.167888 3.413298 3.867643 9 H 3.402787 3.867579 3.410902 2.169054 1.091378 10 H 2.163617 3.401644 3.906295 3.435954 2.158493 11 C 3.776168 2.474154 1.504636 2.573951 3.845344 12 H 4.211415 2.924720 2.189501 3.225837 4.426889 13 H 4.018725 2.665392 2.150918 3.354391 4.509879 14 C 4.315297 3.850900 2.586002 1.500462 2.461358 15 H 4.814391 4.532351 3.382797 2.189134 2.731037 16 H 4.705105 4.345564 3.160105 2.077711 2.749330 17 S 5.441531 4.537651 3.128404 2.833071 4.142550 18 O 4.884659 3.714391 2.458963 2.901765 4.311104 19 O 6.146678 5.269343 3.905652 3.591330 4.798279 6 7 8 9 10 6 C 0.000000 7 H 2.163548 0.000000 8 H 3.401118 2.478764 0.000000 9 H 2.151136 4.303201 4.958999 0.000000 10 H 1.089434 2.491796 4.300650 2.481402 0.000000 11 C 4.317149 4.632390 2.637318 4.734718 5.405771 12 H 4.826129 4.984843 2.912699 5.304690 5.886760 13 H 4.780556 4.718210 2.473712 5.457451 5.847633 14 C 3.768118 5.405026 4.744896 2.614968 4.619740 15 H 4.073827 5.876136 5.468022 2.561501 4.780942 16 H 4.049810 5.773117 5.253830 2.703801 4.803209 17 S 5.280971 6.496462 5.117073 4.477194 6.255386 18 O 5.127682 5.836303 4.018746 4.970460 6.195602 19 O 5.946956 7.189975 5.823998 5.036041 6.879035 11 12 13 14 15 11 C 0.000000 12 H 1.104277 0.000000 13 H 1.119851 1.819705 0.000000 14 C 3.142826 3.747469 4.013466 0.000000 15 H 4.018098 4.746396 4.742170 1.093375 0.000000 16 H 3.709757 4.033267 4.721772 1.119678 1.818183 17 S 2.710118 3.194648 3.491730 1.881103 2.499998 18 O 1.445839 2.076224 2.017455 2.740342 3.482283 19 O 3.424797 3.455016 4.366168 2.605056 3.347747 16 17 18 19 16 H 0.000000 17 S 2.383915 0.000000 18 O 3.395510 1.553688 0.000000 19 O 2.443081 1.452093 2.509046 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 -3.173473 0.466961 0.122539 2 6 0 -2.047185 1.282524 0.110450 3 6 0 -0.746503 0.735922 0.028758 4 6 0 -0.591799 -0.651064 -0.081453 5 6 0 -1.746319 -1.472418 -0.054850 6 6 0 -3.021794 -0.924876 0.051052 7 1 0 -4.170867 0.903444 0.184522 8 1 0 -2.169652 2.365926 0.160945 9 1 0 -1.628546 -2.556123 -0.107954 10 1 0 -3.898198 -1.571267 0.082029 11 6 0 0.387073 1.724004 0.080062 12 1 0 0.577903 2.115569 1.094798 13 1 0 0.168955 2.571435 -0.618759 14 6 0 0.707189 -1.386896 -0.231680 15 1 0 0.716014 -2.119943 -1.042872 16 1 0 0.846413 -1.894511 0.756562 17 16 0 2.203417 -0.249405 -0.308903 18 8 0 1.625151 1.186815 -0.438628 19 8 0 2.837372 -0.495441 0.974117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3169198 0.6928589 0.5641105 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 340.6349873280 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= 0.999828 0.017886 0.001194 0.004744 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.660265435312E-01 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287641 -0.001112883 0.000206511 2 6 0.001132116 0.000763217 -0.000175543 3 6 0.000222017 -0.000716874 -0.002409550 4 6 -0.004200792 0.007270106 0.009518953 5 6 -0.000279751 -0.001864023 -0.000107653 6 6 0.001692378 0.002584630 0.000012283 7 1 0.000829353 0.000847333 -0.000075819 8 1 -0.000311596 0.000702439 -0.000531790 9 1 0.000368636 -0.001067994 0.000450200 10 1 0.000423574 0.000112995 0.000377944 11 6 -0.003048626 0.003494863 0.008688766 12 1 -0.000307231 0.002726412 -0.000082543 13 1 0.003323233 0.004275419 -0.002276818 14 6 0.015304396 -0.018063357 -0.021579112 15 1 0.002063465 -0.001412034 -0.000208593 16 1 -0.003404703 0.007383981 0.005459189 17 16 -0.020314911 0.038335439 0.012307975 18 8 0.003794092 -0.051221637 0.001331255 19 8 0.002426712 0.006961970 -0.010905655 ------------------------------------------------------------------- Cartesian Forces: Max 0.051221637 RMS 0.010515048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039872658 RMS 0.005073484 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -8.29D-03 DEPred=-6.90D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 4.6286D+00 1.4749D+00 Trust test= 1.20D+00 RLast= 4.92D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00969 0.01087 0.01536 0.02146 0.02154 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.02781 Eigenvalues --- 0.03629 0.04414 0.06203 0.07196 0.07569 Eigenvalues --- 0.07862 0.10640 0.11233 0.13476 0.13628 Eigenvalues --- 0.15590 0.16000 0.16008 0.16016 0.16063 Eigenvalues --- 0.20015 0.21996 0.22163 0.22632 0.24434 Eigenvalues --- 0.24903 0.29497 0.31685 0.33714 0.33721 Eigenvalues --- 0.33726 0.33812 0.35801 0.37113 0.37220 Eigenvalues --- 0.37892 0.40309 0.42200 0.43010 0.45878 Eigenvalues --- 0.46488 0.47108 0.55777 1.30765 1.94683 Eigenvalues --- 3.23751 RFO step: Lambda=-5.00521268D-03 EMin= 9.68859268D-03 Quartic linear search produced a step of 0.42011. Iteration 1 RMS(Cart)= 0.03522142 RMS(Int)= 0.00123662 Iteration 2 RMS(Cart)= 0.00114417 RMS(Int)= 0.00062231 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00062231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62788 -0.00144 0.00049 -0.00132 -0.00077 2.62712 R2 2.64921 0.00026 0.00072 0.00398 0.00480 2.65401 R3 2.06072 -0.00113 -0.00084 -0.00320 -0.00404 2.05667 R4 2.67062 -0.00250 -0.00048 -0.00150 -0.00203 2.66859 R5 2.06258 -0.00070 -0.00005 -0.00166 -0.00170 2.06088 R6 2.64549 -0.00001 -0.00820 -0.00092 -0.00942 2.63607 R7 2.84335 -0.00242 -0.00049 -0.01029 -0.01082 2.83253 R8 2.67798 -0.00192 0.00396 -0.00207 0.00184 2.67982 R9 2.83546 -0.00690 0.00292 -0.02854 -0.02580 2.80966 R10 2.63063 -0.00284 -0.00022 -0.00395 -0.00412 2.62650 R11 2.06241 -0.00105 0.00010 -0.00288 -0.00278 2.05963 R12 2.05873 -0.00044 -0.00090 -0.00097 -0.00188 2.05685 R13 2.08678 -0.00032 -0.00432 0.00195 -0.00237 2.08441 R14 2.11621 -0.00379 0.00006 -0.00868 -0.00862 2.10759 R15 2.73224 -0.01092 -0.01022 -0.00170 -0.01198 2.72026 R16 2.06618 -0.00168 -0.00815 0.00022 -0.00793 2.05825 R17 2.11589 -0.00028 0.01206 -0.00115 0.01090 2.12679 R18 3.55477 -0.01150 -0.03276 -0.01273 -0.04540 3.50937 R19 2.93605 0.03987 0.03210 0.01640 0.04882 2.98487 R20 2.74406 0.01307 0.00147 0.00825 0.00972 2.75378 A1 2.08770 -0.00030 -0.00118 0.00023 -0.00099 2.08671 A2 2.10195 -0.00014 -0.00036 -0.00172 -0.00206 2.09989 A3 2.09353 0.00044 0.00154 0.00149 0.00305 2.09658 A4 2.11658 -0.00054 0.00025 -0.00503 -0.00498 2.11159 A5 2.08388 0.00026 -0.00100 0.00215 0.00124 2.08512 A6 2.08272 0.00027 0.00075 0.00289 0.00374 2.08647 A7 2.08226 0.00084 0.00292 0.00451 0.00738 2.08964 A8 2.02353 -0.00111 -0.00029 0.00482 0.00502 2.02855 A9 2.17736 0.00027 -0.00243 -0.00931 -0.01237 2.16498 A10 2.07456 -0.00044 -0.00168 0.00160 -0.00014 2.07441 A11 2.20114 -0.00094 0.00501 -0.02095 -0.01681 2.18433 A12 2.00749 0.00138 -0.00307 0.01936 0.01681 2.02430 A13 2.11755 -0.00006 0.00122 -0.00438 -0.00337 2.11418 A14 2.07909 0.00016 0.00249 0.00220 0.00479 2.08388 A15 2.08649 -0.00011 -0.00372 0.00220 -0.00142 2.08507 A16 2.08693 0.00055 -0.00100 0.00389 0.00284 2.08977 A17 2.09506 -0.00009 0.00138 -0.00123 0.00017 2.09523 A18 2.10119 -0.00046 -0.00038 -0.00266 -0.00302 2.09817 A19 1.97619 -0.00136 0.00163 -0.00800 -0.00606 1.97013 A20 1.90596 0.00395 -0.00358 0.02713 0.02355 1.92951 A21 1.97024 0.00302 0.00555 0.02207 0.02710 1.99735 A22 1.91639 -0.00007 0.00070 -0.00132 -0.00090 1.91549 A23 1.88959 -0.00102 0.00195 -0.02237 -0.02067 1.86893 A24 1.79679 -0.00488 -0.00698 -0.01880 -0.02563 1.77116 A25 1.99331 -0.00442 0.00871 -0.03059 -0.02101 1.97230 A26 1.81482 0.00366 -0.01084 0.05523 0.04158 1.85640 A27 1.97813 0.00916 0.00161 0.03935 0.03881 2.01694 A28 1.92823 -0.00249 -0.02713 -0.03373 -0.06023 1.86800 A29 1.94823 -0.00555 0.00128 -0.04214 -0.04058 1.90765 A30 1.78388 0.00057 0.02584 0.02257 0.04643 1.83030 A31 1.84042 -0.00750 0.00771 -0.02007 -0.01292 1.82750 A32 1.78086 -0.00104 0.02137 -0.00896 0.01064 1.79150 A33 1.97457 0.00350 -0.09475 0.02352 -0.07078 1.90378 A34 2.25519 -0.00432 -0.00915 -0.01647 -0.02598 2.22921 D1 -0.00125 0.00002 -0.00066 -0.00132 -0.00206 -0.00330 D2 3.13598 -0.00046 -0.00232 0.00043 -0.00183 3.13415 D3 -3.14006 0.00026 0.00028 -0.00064 -0.00048 -3.14054 D4 -0.00282 -0.00021 -0.00138 0.00110 -0.00026 -0.00308 D5 -0.01960 0.00064 0.00504 0.01006 0.01496 -0.00463 D6 3.11819 0.00033 0.00314 0.00995 0.01305 3.13124 D7 3.11922 0.00039 0.00410 0.00938 0.01338 3.13261 D8 -0.02618 0.00008 0.00220 0.00927 0.01147 -0.01471 D9 0.03298 -0.00117 -0.00728 -0.01522 -0.02231 0.01067 D10 -3.10038 -0.00155 -0.01744 -0.01722 -0.03449 -3.13487 D11 -3.10425 -0.00070 -0.00562 -0.01696 -0.02253 -3.12678 D12 0.04557 -0.00108 -0.01579 -0.01896 -0.03471 0.01086 D13 -0.04290 0.00162 0.01091 0.02236 0.03303 -0.00987 D14 3.09701 0.00270 0.02682 0.02722 0.05362 -3.13256 D15 3.08968 0.00203 0.02209 0.02462 0.04631 3.13599 D16 -0.05359 0.00311 0.03801 0.02949 0.06690 0.01331 D17 1.32169 0.00232 -0.00855 0.02954 0.02068 1.34237 D18 -0.81935 0.00045 -0.00796 0.01687 0.00865 -0.81070 D19 -2.80668 0.00227 -0.00039 0.01065 0.00945 -2.79723 D20 -1.81116 0.00192 -0.01946 0.02734 0.00781 -1.80335 D21 2.33098 0.00004 -0.01886 0.01467 -0.00422 2.32676 D22 0.34365 0.00187 -0.01130 0.00846 -0.00342 0.34023 D23 0.02270 -0.00101 -0.00683 -0.01409 -0.02067 0.00203 D24 -3.10738 -0.00054 -0.00469 -0.01611 -0.02068 -3.12806 D25 -3.11740 -0.00198 -0.02120 -0.01839 -0.03937 3.12642 D26 0.03570 -0.00150 -0.01906 -0.02041 -0.03937 -0.00367 D27 -2.28364 0.00042 -0.05628 0.00938 -0.04719 -2.33083 D28 1.89675 0.00347 -0.02023 0.03083 0.01104 1.90780 D29 -0.02605 -0.00309 -0.04519 -0.04266 -0.08910 -0.11515 D30 0.85633 0.00146 -0.04088 0.01407 -0.02715 0.82919 D31 -1.24646 0.00452 -0.00483 0.03552 0.03109 -1.21537 D32 3.11392 -0.00204 -0.02979 -0.03797 -0.06906 3.04487 D33 0.00889 -0.00016 -0.00123 -0.00238 -0.00360 0.00530 D34 -3.12888 0.00015 0.00068 -0.00227 -0.00169 -3.13057 D35 3.13893 -0.00063 -0.00336 -0.00035 -0.00355 3.13538 D36 0.00116 -0.00032 -0.00145 -0.00025 -0.00164 -0.00048 D37 -0.64672 0.00003 0.01330 -0.01686 -0.00394 -0.65066 D38 1.55529 -0.00035 0.02074 -0.02853 -0.00852 1.54677 D39 -2.69935 -0.00320 0.01900 -0.04845 -0.02937 -2.72872 D40 -0.16695 0.00304 0.03345 0.02702 0.06118 -0.10577 D41 1.89960 0.00354 -0.05925 0.04139 -0.01734 1.88226 D42 2.11336 -0.00006 0.04811 -0.01923 0.02873 2.14209 D43 -2.10327 0.00044 -0.04459 -0.00486 -0.04979 -2.15307 D44 -2.10878 -0.00518 0.03157 -0.06515 -0.03467 -2.14345 D45 -0.04223 -0.00468 -0.06112 -0.05079 -0.11319 -0.15542 D46 0.54256 -0.00239 -0.02281 -0.00991 -0.03183 0.51074 D47 -1.38936 0.00145 -0.00652 0.00118 -0.00729 -1.39665 Item Value Threshold Converged? Maximum Force 0.039873 0.000450 NO RMS Force 0.005073 0.000300 NO Maximum Displacement 0.135207 0.001800 NO RMS Displacement 0.035523 0.001200 NO Predicted change in Energy=-3.674243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158895 0.615026 -0.217602 2 6 0 -0.769433 0.597306 -0.175554 3 6 0 -0.034153 1.779276 0.062144 4 6 0 -0.707816 2.982789 0.270993 5 6 0 -2.125207 2.990298 0.226852 6 6 0 -2.842764 1.825194 -0.016920 7 1 0 -2.714694 -0.302621 -0.400646 8 1 0 -0.240144 -0.344485 -0.324641 9 1 0 -2.660157 3.928076 0.376179 10 1 0 -3.930156 1.849978 -0.057741 11 6 0 1.458161 1.639520 0.076278 12 1 0 1.890459 1.553749 -0.934870 13 1 0 1.763358 0.761359 0.692364 14 6 0 -0.056895 4.296129 0.520058 15 1 0 -0.502367 4.841172 1.351199 16 1 0 -0.223759 4.913422 -0.406085 17 16 0 1.787067 4.248562 0.735213 18 8 0 2.150433 2.711420 0.742571 19 8 0 2.268327 4.845851 -0.503808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390211 0.000000 3 C 2.438907 1.412159 0.000000 4 C 2.819691 2.427701 1.394949 0.000000 5 C 2.416731 2.779652 2.422026 1.418099 0.000000 6 C 1.404442 2.414866 2.810100 2.445593 1.389885 7 H 1.088344 2.155127 3.425459 3.908014 3.403610 8 H 2.147958 1.090570 2.168501 3.412367 3.870192 9 H 3.402960 3.869532 3.407618 2.171697 1.089907 10 H 2.165185 3.401946 3.898488 3.431443 2.153871 11 C 3.770815 2.472206 1.498910 2.556118 3.832466 12 H 4.218168 2.926836 2.179226 3.201139 4.420276 13 H 4.029084 2.682392 2.159717 3.349478 4.506197 14 C 4.302681 3.830520 2.558271 1.486807 2.463550 15 H 4.802658 4.518042 3.355010 2.159315 2.706196 16 H 4.717678 4.356577 3.174595 2.102401 2.777503 17 S 5.448032 4.549380 3.141215 2.835863 4.140960 18 O 4.887443 3.719952 2.470685 2.909572 4.315650 19 O 6.130423 5.233151 3.876286 3.595656 4.824944 6 7 8 9 10 6 C 0.000000 7 H 2.165927 0.000000 8 H 3.402327 2.476071 0.000000 9 H 2.147088 4.301770 4.960080 0.000000 10 H 1.088439 2.495718 4.301522 2.473798 0.000000 11 C 4.305940 4.627319 2.642206 4.721014 5.394090 12 H 4.829049 4.993889 2.918071 5.297583 5.893781 13 H 4.780292 4.730716 2.504239 5.449363 5.844985 14 C 3.762304 5.390741 4.720423 2.633085 4.617321 15 H 4.055284 5.867022 5.456028 2.537807 4.762571 16 H 4.067898 5.780301 5.258563 2.742058 4.821142 17 S 5.279560 6.501483 5.131175 4.473189 6.250489 18 O 5.127791 5.836166 4.023972 4.975567 6.193233 19 O 5.956902 7.165745 5.767505 5.089857 6.898943 11 12 13 14 15 11 C 0.000000 12 H 1.103022 0.000000 13 H 1.115291 1.814367 0.000000 14 C 3.090292 3.664649 3.979650 0.000000 15 H 3.964804 4.664641 4.713008 1.089180 0.000000 16 H 3.712137 4.004613 4.732319 1.125449 1.780699 17 S 2.710992 3.172047 3.487547 1.857081 2.443795 18 O 1.439499 2.054652 1.988739 2.726373 3.455954 19 O 3.357593 3.341637 4.285895 2.599453 3.334339 16 17 18 19 16 H 0.000000 17 S 2.405830 0.000000 18 O 3.435842 1.579524 0.000000 19 O 2.494916 1.457237 2.474501 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 -3.170927 0.482890 0.127557 2 6 0 -2.039173 1.290241 0.129806 3 6 0 -0.746237 0.729909 0.037412 4 6 0 -0.597725 -0.652899 -0.070612 5 6 0 -1.758328 -1.467760 -0.072736 6 6 0 -3.027695 -0.910677 0.027991 7 1 0 -4.162267 0.926436 0.198296 8 1 0 -2.152430 2.372631 0.200146 9 1 0 -1.651963 -2.550128 -0.143907 10 1 0 -3.907885 -1.550922 0.035205 11 6 0 0.398182 1.697686 0.058454 12 1 0 0.617769 2.080262 1.069432 13 1 0 0.202445 2.550611 -0.632979 14 6 0 0.701583 -1.369635 -0.163790 15 1 0 0.716410 -2.123570 -0.949713 16 1 0 0.836339 -1.910221 0.814087 17 16 0 2.203435 -0.288775 -0.321686 18 8 0 1.629864 1.175164 -0.472663 19 8 0 2.831202 -0.421816 0.986652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3393168 0.6919798 0.5657856 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 341.0119559038 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 0.006116 0.000051 0.001588 Ang= 0.72 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) = -0.707605182372E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333951 0.000690987 0.000410405 2 6 -0.000451987 0.000106051 0.000137301 3 6 0.001480945 -0.003222542 -0.000641272 4 6 -0.007088294 0.004412240 0.004405090 5 6 0.000597491 -0.000955474 -0.000091083 6 6 0.001614833 0.000089537 -0.000291000 7 1 -0.000061836 0.000251931 -0.000181895 8 1 0.000043391 0.000423759 -0.000305815 9 1 0.000472827 -0.000276283 0.000300485 10 1 -0.000171473 -0.000253048 0.000215140 11 6 0.002957713 0.002881620 0.004859323 12 1 -0.000167108 0.001080318 -0.002415517 13 1 0.001455544 0.000679082 -0.001456002 14 6 0.010295428 -0.004840413 -0.015203451 15 1 -0.001209689 0.001489017 0.004626530 16 1 -0.000407157 0.001375005 0.004834112 17 16 -0.014083074 0.027552713 0.001646496 18 8 0.001829054 -0.039780137 0.006865687 19 8 0.002559442 0.008295636 -0.007714534 ------------------------------------------------------------------- Cartesian Forces: Max 0.039780137 RMS 0.007608256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033792878 RMS 0.003948499 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.73D-03 DEPred=-3.67D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 4.6286D+00 8.7870D-01 Trust test= 1.29D+00 RLast= 2.93D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00974 0.01119 0.01537 0.02127 0.02154 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.02709 Eigenvalues --- 0.03186 0.04629 0.06044 0.07102 0.07570 Eigenvalues --- 0.07773 0.10342 0.11185 0.13393 0.13749 Eigenvalues --- 0.15915 0.16000 0.16011 0.16020 0.16233 Eigenvalues --- 0.18462 0.21997 0.22222 0.22654 0.24489 Eigenvalues --- 0.24854 0.29129 0.31772 0.33712 0.33721 Eigenvalues --- 0.33728 0.33788 0.35756 0.37077 0.37207 Eigenvalues --- 0.37915 0.40066 0.42204 0.43367 0.46017 Eigenvalues --- 0.46452 0.47088 0.56284 1.14755 1.81961 Eigenvalues --- 3.23790 RFO step: Lambda=-2.19901403D-03 EMin= 9.73665992D-03 Quartic linear search produced a step of 0.65083. Iteration 1 RMS(Cart)= 0.02840559 RMS(Int)= 0.00106931 Iteration 2 RMS(Cart)= 0.00091891 RMS(Int)= 0.00078417 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00078417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62712 -0.00092 -0.00050 -0.00160 -0.00207 2.62505 R2 2.65401 -0.00096 0.00312 -0.00289 0.00032 2.65433 R3 2.05667 -0.00015 -0.00263 0.00006 -0.00257 2.05410 R4 2.66859 -0.00087 -0.00132 -0.00104 -0.00242 2.66617 R5 2.06088 -0.00030 -0.00111 -0.00088 -0.00199 2.05889 R6 2.63607 0.00480 -0.00613 0.01217 0.00577 2.64184 R7 2.83253 0.00107 -0.00704 0.00526 -0.00206 2.83047 R8 2.67982 -0.00188 0.00120 -0.00414 -0.00298 2.67684 R9 2.80966 0.00040 -0.01679 0.00520 -0.01153 2.79813 R10 2.62650 -0.00089 -0.00268 -0.00085 -0.00348 2.62303 R11 2.05963 -0.00043 -0.00181 -0.00105 -0.00286 2.05676 R12 2.05685 0.00016 -0.00122 0.00091 -0.00032 2.05654 R13 2.08441 0.00206 -0.00154 0.00861 0.00707 2.09148 R14 2.10759 -0.00094 -0.00561 -0.00069 -0.00630 2.10130 R15 2.72026 -0.00590 -0.00780 0.00216 -0.00580 2.71446 R16 2.05825 0.00477 -0.00516 0.02032 0.01516 2.07341 R17 2.12679 -0.00316 0.00710 -0.01114 -0.00405 2.12274 R18 3.50937 -0.00637 -0.02954 -0.00087 -0.03012 3.47926 R19 2.98487 0.03379 0.03177 0.01269 0.04463 3.02949 R20 2.75378 0.01080 0.00633 0.00742 0.01375 2.76753 A1 2.08671 0.00038 -0.00064 0.00168 0.00096 2.08768 A2 2.09989 -0.00002 -0.00134 0.00129 -0.00001 2.09987 A3 2.09658 -0.00037 0.00198 -0.00297 -0.00095 2.09563 A4 2.11159 0.00001 -0.00324 -0.00063 -0.00410 2.10750 A5 2.08512 0.00020 0.00081 0.00217 0.00308 2.08820 A6 2.08647 -0.00021 0.00244 -0.00153 0.00102 2.08749 A7 2.08964 -0.00067 0.00480 -0.00221 0.00257 2.09221 A8 2.02855 -0.00105 0.00327 0.00051 0.00428 2.03282 A9 2.16498 0.00172 -0.00805 0.00170 -0.00689 2.15810 A10 2.07441 -0.00053 -0.00009 0.00032 0.00000 2.07441 A11 2.18433 -0.00002 -0.01094 -0.00972 -0.02086 2.16347 A12 2.02430 0.00054 0.01094 0.00941 0.02061 2.04491 A13 2.11418 0.00010 -0.00219 -0.00144 -0.00380 2.11038 A14 2.08388 -0.00037 0.00312 -0.00223 0.00097 2.08485 A15 2.08507 0.00027 -0.00093 0.00370 0.00285 2.08792 A16 2.08977 0.00072 0.00185 0.00237 0.00418 2.09395 A17 2.09523 -0.00058 0.00011 -0.00359 -0.00346 2.09177 A18 2.09817 -0.00014 -0.00197 0.00123 -0.00071 2.09745 A19 1.97013 -0.00089 -0.00395 -0.00690 -0.01056 1.95957 A20 1.92951 0.00152 0.01533 0.00593 0.02136 1.95087 A21 1.99735 -0.00005 0.01764 -0.00068 0.01623 2.01357 A22 1.91549 -0.00012 -0.00059 -0.00185 -0.00267 1.91282 A23 1.86893 0.00080 -0.01345 -0.00017 -0.01357 1.85536 A24 1.77116 -0.00129 -0.01668 0.00464 -0.01213 1.75903 A25 1.97230 -0.00250 -0.01368 -0.01826 -0.03132 1.94098 A26 1.85640 0.00210 0.02706 0.02559 0.04860 1.90499 A27 2.01694 0.00382 0.02526 0.00501 0.02763 2.04456 A28 1.86800 -0.00060 -0.03920 -0.00615 -0.04385 1.82414 A29 1.90765 -0.00200 -0.02641 -0.01676 -0.04274 1.86491 A30 1.83030 -0.00082 0.03021 0.01409 0.04012 1.87042 A31 1.82750 -0.00339 -0.00841 0.00058 -0.00757 1.81992 A32 1.79150 -0.00005 0.00692 0.00617 0.01259 1.80409 A33 1.90378 0.00500 -0.04607 0.04282 -0.00338 1.90040 A34 2.22921 -0.00313 -0.01691 -0.01240 -0.02986 2.19935 D1 -0.00330 -0.00003 -0.00134 -0.00154 -0.00288 -0.00619 D2 3.13415 -0.00030 -0.00119 0.00253 0.00137 3.13552 D3 -3.14054 0.00012 -0.00031 -0.00319 -0.00353 3.13912 D4 -0.00308 -0.00015 -0.00017 0.00088 0.00072 -0.00236 D5 -0.00463 0.00041 0.00974 0.00556 0.01527 0.01064 D6 3.13124 0.00025 0.00849 0.00768 0.01616 -3.13579 D7 3.13261 0.00026 0.00871 0.00722 0.01592 -3.13466 D8 -0.01471 0.00010 0.00747 0.00934 0.01681 0.00210 D9 0.01067 -0.00071 -0.01452 -0.00746 -0.02189 -0.01122 D10 -3.13487 -0.00096 -0.02245 -0.00610 -0.02855 3.11977 D11 -3.12678 -0.00044 -0.01467 -0.01154 -0.02615 3.13026 D12 0.01086 -0.00069 -0.02259 -0.01019 -0.03280 -0.02194 D13 -0.00987 0.00105 0.02150 0.01207 0.03354 0.02366 D14 -3.13256 0.00151 0.03490 0.01113 0.04565 -3.08690 D15 3.13599 0.00132 0.03014 0.01061 0.04066 -3.10653 D16 0.01331 0.00178 0.04354 0.00967 0.05278 0.06609 D17 1.34237 0.00119 0.01346 0.02005 0.03345 1.37582 D18 -0.81070 0.00085 0.00563 0.02301 0.02864 -0.78206 D19 -2.79723 0.00150 0.00615 0.01367 0.01925 -2.77798 D20 -1.80335 0.00092 0.00508 0.02145 0.02654 -1.77681 D21 2.32676 0.00059 -0.00274 0.02442 0.02173 2.34849 D22 0.34023 0.00124 -0.00223 0.01508 0.01234 0.35257 D23 0.00203 -0.00067 -0.01345 -0.00812 -0.02142 -0.01939 D24 -3.12806 -0.00037 -0.01346 -0.01024 -0.02357 3.13155 D25 3.12642 -0.00110 -0.02562 -0.00747 -0.03314 3.09328 D26 -0.00367 -0.00079 -0.02563 -0.00958 -0.03530 -0.03897 D27 -2.33083 0.00083 -0.03071 0.02063 -0.01037 -2.34119 D28 1.90780 0.00161 0.00719 0.02206 0.03067 1.93846 D29 -0.11515 -0.00091 -0.05799 -0.01550 -0.07478 -0.18993 D30 0.82919 0.00129 -0.01767 0.01980 0.00175 0.83094 D31 -1.21537 0.00207 0.02023 0.02122 0.04278 -1.17259 D32 3.04487 -0.00045 -0.04494 -0.01633 -0.06266 2.98221 D33 0.00530 -0.00006 -0.00234 -0.00075 -0.00309 0.00221 D34 -3.13057 0.00009 -0.00110 -0.00285 -0.00397 -3.13454 D35 3.13538 -0.00037 -0.00231 0.00133 -0.00095 3.13444 D36 -0.00048 -0.00021 -0.00107 -0.00077 -0.00183 -0.00231 D37 -0.65066 -0.00083 -0.00256 -0.03060 -0.03317 -0.68383 D38 1.54677 -0.00140 -0.00554 -0.04023 -0.04625 1.50052 D39 -2.72872 -0.00180 -0.01911 -0.04033 -0.05910 -2.78782 D40 -0.10577 0.00013 0.03982 0.00005 0.04103 -0.06474 D41 1.88226 0.00435 -0.01129 0.04955 0.03939 1.92165 D42 2.14209 -0.00195 0.01870 -0.03610 -0.01717 2.12492 D43 -2.15307 0.00227 -0.03241 0.01340 -0.01881 -2.17188 D44 -2.14345 -0.00396 -0.02256 -0.04362 -0.06751 -2.21096 D45 -0.15542 0.00026 -0.07367 0.00588 -0.06915 -0.22457 D46 0.51074 0.00120 -0.02071 0.02218 0.00205 0.51279 D47 -1.39665 0.00082 -0.00475 -0.00216 -0.00737 -1.40402 Item Value Threshold Converged? Maximum Force 0.033793 0.000450 NO RMS Force 0.003948 0.000300 NO Maximum Displacement 0.110714 0.001800 NO RMS Displacement 0.028409 0.001200 NO Predicted change in Energy=-2.042140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161187 0.612645 -0.222098 2 6 0 -0.772514 0.596054 -0.191143 3 6 0 -0.042309 1.777550 0.056736 4 6 0 -0.718343 2.984058 0.261009 5 6 0 -2.134745 2.985656 0.242527 6 6 0 -2.846148 1.818032 0.003296 7 1 0 -2.716598 -0.301387 -0.415995 8 1 0 -0.240848 -0.339775 -0.360272 9 1 0 -2.671097 3.917822 0.409830 10 1 0 -3.934149 1.834329 -0.014700 11 6 0 1.449048 1.644612 0.097390 12 1 0 1.893433 1.593570 -0.914954 13 1 0 1.768304 0.759473 0.689891 14 6 0 -0.043411 4.286661 0.461471 15 1 0 -0.486083 4.838157 1.300368 16 1 0 -0.228886 4.939365 -0.433737 17 16 0 1.775693 4.255525 0.743777 18 8 0 2.141957 2.695454 0.789445 19 8 0 2.319248 4.834218 -0.486857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389117 0.000000 3 C 2.434008 1.410877 0.000000 4 C 2.817586 2.431037 1.398003 0.000000 5 C 2.418214 2.784590 2.423289 1.416523 0.000000 6 C 1.404611 2.414745 2.804640 2.439997 1.388046 7 H 1.086983 2.153003 3.420128 3.904550 3.402478 8 H 2.147999 1.089519 2.167113 3.414947 3.874107 9 H 3.403460 3.872974 3.408221 2.169634 1.088392 10 H 2.163082 3.400058 3.892910 3.426267 2.151645 11 C 3.768398 2.473472 1.497821 2.553130 3.829234 12 H 4.228735 2.937041 2.173735 3.183979 4.416320 13 H 4.036605 2.694195 2.171563 3.363946 4.515509 14 C 4.295420 3.818125 2.541545 1.480707 2.472696 15 H 4.793624 4.505783 3.333298 2.138199 2.696085 16 H 4.743320 4.383917 3.205066 2.132009 2.811870 17 S 5.450001 4.556222 3.149209 2.840758 4.141901 18 O 4.886549 3.723329 2.480006 2.922987 4.321287 19 O 6.161661 5.254376 3.900726 3.634467 4.877216 6 7 8 9 10 6 C 0.000000 7 H 2.164377 0.000000 8 H 3.402338 2.476675 0.000000 9 H 2.145933 4.299510 4.962490 0.000000 10 H 1.088272 2.490934 4.299608 2.473149 0.000000 11 C 4.299725 4.626346 2.646317 4.716004 5.387705 12 H 4.832928 5.009212 2.932686 5.290760 5.901621 13 H 4.783840 4.739489 2.519500 5.455446 5.845489 14 C 3.762896 5.382013 4.702994 2.653949 4.623691 15 H 4.046413 5.859694 5.443239 2.532660 4.758314 16 H 4.096801 5.801251 5.279664 2.778409 4.852403 17 S 5.277414 6.503168 5.138302 4.472081 6.248182 18 O 5.125338 5.834355 4.026441 4.980340 6.189286 19 O 6.001578 7.192997 5.774107 5.152414 6.951780 11 12 13 14 15 11 C 0.000000 12 H 1.106762 0.000000 13 H 1.111959 1.812981 0.000000 14 C 3.056209 3.591470 3.971844 0.000000 15 H 3.923087 4.593157 4.700064 1.097203 0.000000 16 H 3.735365 3.991259 4.766844 1.123308 1.755994 17 S 2.709498 3.138671 3.496475 1.841143 2.401017 18 O 1.436431 2.044722 1.974221 2.723113 3.429112 19 O 3.357406 3.296421 4.276893 2.604093 3.326269 16 17 18 19 16 H 0.000000 17 S 2.423327 0.000000 18 O 3.486001 1.603139 0.000000 19 O 2.550855 1.464512 2.496936 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 -3.172801 0.486492 0.135125 2 6 0 -2.040888 1.291547 0.152522 3 6 0 -0.752202 0.726627 0.048937 4 6 0 -0.606153 -0.659510 -0.059261 5 6 0 -1.768219 -1.468892 -0.091538 6 6 0 -3.032894 -0.905109 0.005491 7 1 0 -4.162158 0.929080 0.217721 8 1 0 -2.149101 2.371524 0.247334 9 1 0 -1.666077 -2.548437 -0.185064 10 1 0 -3.917326 -1.538935 -0.014035 11 6 0 0.398892 1.684986 0.048879 12 1 0 0.647515 2.042094 1.066515 13 1 0 0.210553 2.555890 -0.616334 14 6 0 0.701685 -1.352255 -0.105710 15 1 0 0.722822 -2.107472 -0.901357 16 1 0 0.842196 -1.938108 0.842369 17 16 0 2.199868 -0.304645 -0.324266 18 8 0 1.621165 1.178734 -0.510667 19 8 0 2.867481 -0.393062 0.976222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3490483 0.6882123 0.5640976 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 340.7954734959 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= 0.999998 0.001586 -0.000950 0.000088 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734023920966E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000893561 0.001196690 0.000258657 2 6 0.000529310 0.000642823 0.000446934 3 6 0.001090826 -0.001755074 0.001405534 4 6 -0.003562759 -0.000648770 -0.000619151 5 6 0.002367934 0.000877259 0.000127733 6 6 -0.000019519 -0.001967897 -0.000404101 7 1 -0.000508487 -0.000424152 -0.000187656 8 1 0.000238183 -0.000135956 0.000003758 9 1 0.000072401 0.000406020 0.000044589 10 1 -0.000485152 -0.000155037 0.000049129 11 6 0.006139425 0.003341226 -0.000251903 12 1 -0.000749932 -0.000140680 -0.002033891 13 1 -0.000102689 -0.001234583 -0.000858571 14 6 0.003506542 0.003597736 -0.004440137 15 1 -0.001790682 0.001939368 0.004243097 16 1 0.001226018 -0.002809989 0.002317820 17 16 -0.006069992 0.020785401 -0.006135146 18 8 -0.001373566 -0.027916409 0.007720711 19 8 0.000385699 0.004402022 -0.001687406 ------------------------------------------------------------------- Cartesian Forces: Max 0.027916409 RMS 0.005205711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024987697 RMS 0.002818541 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -2.64D-03 DEPred=-2.04D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 4.6286D+00 7.8024D-01 Trust test= 1.29D+00 RLast= 2.60D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00964 0.01122 0.01536 0.02094 0.02154 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.02489 Eigenvalues --- 0.03240 0.04647 0.05962 0.07089 0.07555 Eigenvalues --- 0.07957 0.10785 0.11344 0.13472 0.13920 Eigenvalues --- 0.15949 0.16000 0.16011 0.16022 0.16411 Eigenvalues --- 0.17775 0.22000 0.22262 0.22660 0.24552 Eigenvalues --- 0.24725 0.28978 0.31803 0.33711 0.33723 Eigenvalues --- 0.33730 0.33816 0.35295 0.37051 0.37205 Eigenvalues --- 0.37838 0.40119 0.42214 0.43362 0.45997 Eigenvalues --- 0.46458 0.47572 0.56435 0.98118 1.75710 Eigenvalues --- 3.24818 RFO step: Lambda=-9.77457038D-04 EMin= 9.64206721D-03 Quartic linear search produced a step of 0.54652. Iteration 1 RMS(Cart)= 0.02011329 RMS(Int)= 0.00059314 Iteration 2 RMS(Cart)= 0.00047595 RMS(Int)= 0.00036587 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00036587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62505 0.00093 -0.00113 0.00283 0.00173 2.62678 R2 2.65433 -0.00115 0.00018 -0.00108 -0.00083 2.65350 R3 2.05410 0.00065 -0.00141 0.00192 0.00051 2.05461 R4 2.66617 -0.00017 -0.00132 -0.00040 -0.00177 2.66441 R5 2.05889 0.00023 -0.00109 0.00081 -0.00028 2.05861 R6 2.64184 0.00303 0.00315 0.00027 0.00330 2.64514 R7 2.83047 0.00099 -0.00112 0.00001 -0.00129 2.82918 R8 2.67684 -0.00147 -0.00163 -0.00288 -0.00453 2.67231 R9 2.79813 0.00279 -0.00630 0.00428 -0.00190 2.79623 R10 2.62303 0.00143 -0.00190 0.00339 0.00153 2.62456 R11 2.05676 0.00032 -0.00157 0.00103 -0.00053 2.05623 R12 2.05654 0.00048 -0.00017 0.00124 0.00106 2.05760 R13 2.09148 0.00157 0.00386 0.00303 0.00690 2.09837 R14 2.10130 0.00050 -0.00344 0.00173 -0.00171 2.09959 R15 2.71446 -0.00322 -0.00317 -0.00235 -0.00562 2.70884 R16 2.07341 0.00494 0.00829 0.00978 0.01807 2.09148 R17 2.12274 -0.00368 -0.00221 -0.00703 -0.00924 2.11350 R18 3.47926 -0.00304 -0.01646 -0.00972 -0.02601 3.45325 R19 3.02949 0.02499 0.02439 0.01934 0.04373 3.07322 R20 2.76753 0.00330 0.00751 0.00346 0.01097 2.77850 A1 2.08768 0.00006 0.00053 -0.00023 0.00027 2.08794 A2 2.09987 0.00018 -0.00001 0.00087 0.00088 2.10075 A3 2.09563 -0.00024 -0.00052 -0.00064 -0.00114 2.09450 A4 2.10750 0.00054 -0.00224 0.00134 -0.00105 2.10644 A5 2.08820 -0.00012 0.00169 -0.00013 0.00163 2.08983 A6 2.08749 -0.00042 0.00056 -0.00121 -0.00058 2.08691 A7 2.09221 -0.00092 0.00140 -0.00220 -0.00078 2.09143 A8 2.03282 -0.00114 0.00234 0.00040 0.00313 2.03596 A9 2.15810 0.00206 -0.00376 0.00183 -0.00236 2.15574 A10 2.07441 -0.00006 0.00000 0.00202 0.00190 2.07631 A11 2.16347 0.00169 -0.01140 -0.00027 -0.01180 2.15167 A12 2.04491 -0.00163 0.01127 -0.00158 0.00990 2.05481 A13 2.11038 0.00046 -0.00208 0.00046 -0.00172 2.10865 A14 2.08485 -0.00050 0.00053 -0.00099 -0.00041 2.08445 A15 2.08792 0.00004 0.00156 0.00054 0.00215 2.09007 A16 2.09395 -0.00009 0.00228 -0.00142 0.00086 2.09480 A17 2.09177 -0.00011 -0.00189 0.00046 -0.00142 2.09035 A18 2.09745 0.00020 -0.00039 0.00096 0.00057 2.09803 A19 1.95957 -0.00045 -0.00577 -0.00094 -0.00657 1.95300 A20 1.95087 -0.00043 0.01167 -0.00792 0.00391 1.95478 A21 2.01357 -0.00195 0.00887 -0.00508 0.00307 2.01664 A22 1.91282 -0.00003 -0.00146 -0.00248 -0.00400 1.90882 A23 1.85536 0.00215 -0.00741 0.01126 0.00414 1.85950 A24 1.75903 0.00097 -0.00663 0.00648 -0.00013 1.75890 A25 1.94098 -0.00045 -0.01712 -0.00253 -0.01943 1.92155 A26 1.90499 0.00011 0.02656 -0.00275 0.02205 1.92704 A27 2.04456 0.00019 0.01510 -0.00279 0.01097 2.05553 A28 1.82414 0.00066 -0.02397 0.00812 -0.01508 1.80906 A29 1.86491 0.00027 -0.02336 0.00537 -0.01782 1.84709 A30 1.87042 -0.00072 0.02192 -0.00411 0.01579 1.88621 A31 1.81992 -0.00188 -0.00414 0.00322 -0.00096 1.81896 A32 1.80409 0.00063 0.00688 0.00352 0.01039 1.81448 A33 1.90040 0.00350 -0.00185 -0.00175 -0.00358 1.89683 A34 2.19935 -0.00130 -0.01632 -0.01225 -0.02898 2.17037 D1 -0.00619 0.00000 -0.00158 -0.00103 -0.00259 -0.00878 D2 3.13552 -0.00014 0.00075 0.00090 0.00165 3.13717 D3 3.13912 0.00005 -0.00193 -0.00232 -0.00422 3.13490 D4 -0.00236 -0.00009 0.00040 -0.00038 0.00001 -0.00234 D5 0.01064 0.00014 0.00835 0.00136 0.00973 0.02037 D6 -3.13579 0.00007 0.00883 0.00284 0.01168 -3.12410 D7 -3.13466 0.00010 0.00870 0.00264 0.01137 -3.12329 D8 0.00210 0.00002 0.00919 0.00413 0.01331 0.01542 D9 -0.01122 -0.00023 -0.01196 0.00001 -0.01196 -0.02318 D10 3.11977 -0.00022 -0.01560 0.00319 -0.01247 3.10730 D11 3.13026 -0.00010 -0.01429 -0.00192 -0.01618 3.11407 D12 -0.02194 -0.00009 -0.01793 0.00126 -0.01670 -0.03863 D13 0.02366 0.00033 0.01833 0.00071 0.01911 0.04277 D14 -3.08690 0.00046 0.02495 -0.00595 0.01901 -3.06789 D15 -3.10653 0.00034 0.02222 -0.00269 0.01962 -3.08691 D16 0.06609 0.00047 0.02885 -0.00936 0.01952 0.08561 D17 1.37582 0.00015 0.01828 0.01379 0.03222 1.40804 D18 -0.78206 0.00084 0.01565 0.02376 0.03946 -0.74260 D19 -2.77798 0.00117 0.01052 0.02431 0.03484 -2.74314 D20 -1.77681 0.00014 0.01451 0.01707 0.03170 -1.74512 D21 2.34849 0.00083 0.01188 0.02704 0.03894 2.38743 D22 0.35257 0.00116 0.00674 0.02759 0.03432 0.38689 D23 -0.01939 -0.00020 -0.01171 -0.00041 -0.01211 -0.03150 D24 3.13155 -0.00007 -0.01288 -0.00292 -0.01577 3.11578 D25 3.09328 -0.00027 -0.01811 0.00583 -0.01239 3.08089 D26 -0.03897 -0.00014 -0.01929 0.00331 -0.01605 -0.05502 D27 -2.34119 0.00049 -0.00567 -0.00542 -0.01126 -2.35245 D28 1.93846 -0.00013 0.01676 -0.01221 0.00526 1.94372 D29 -0.18993 0.00062 -0.04087 -0.00243 -0.04373 -0.23365 D30 0.83094 0.00059 0.00096 -0.01204 -0.01123 0.81971 D31 -1.17259 -0.00002 0.02338 -0.01883 0.00528 -1.16731 D32 2.98221 0.00072 -0.03425 -0.00905 -0.04370 2.93851 D33 0.00221 -0.00003 -0.00169 -0.00066 -0.00236 -0.00015 D34 -3.13454 0.00004 -0.00217 -0.00215 -0.00431 -3.13884 D35 3.13444 -0.00017 -0.00052 0.00185 0.00130 3.13574 D36 -0.00231 -0.00010 -0.00100 0.00036 -0.00065 -0.00296 D37 -0.68383 -0.00143 -0.01813 -0.02956 -0.04754 -0.73137 D38 1.50052 -0.00167 -0.02528 -0.02545 -0.05073 1.44979 D39 -2.78782 -0.00057 -0.03230 -0.02168 -0.05376 -2.84158 D40 -0.06474 -0.00133 0.02242 -0.00204 0.02075 -0.04399 D41 1.92165 0.00205 0.02153 -0.00141 0.02046 1.94211 D42 2.12492 -0.00157 -0.00938 -0.00295 -0.01218 2.11274 D43 -2.17188 0.00182 -0.01028 -0.00233 -0.01247 -2.18435 D44 -2.21096 -0.00102 -0.03690 0.00688 -0.03051 -2.24147 D45 -0.22457 0.00236 -0.03779 0.00751 -0.03080 -0.25537 D46 0.51279 0.00269 0.00112 0.01834 0.01943 0.53221 D47 -1.40402 0.00146 -0.00403 0.01359 0.00955 -1.39447 Item Value Threshold Converged? Maximum Force 0.024988 0.000450 NO RMS Force 0.002819 0.000300 NO Maximum Displacement 0.080972 0.001800 NO RMS Displacement 0.020137 0.001200 NO Predicted change in Energy=-8.377854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162000 0.610950 -0.219362 2 6 0 -0.772251 0.596431 -0.195415 3 6 0 -0.044411 1.778148 0.053048 4 6 0 -0.723893 2.985828 0.250801 5 6 0 -2.138017 2.984274 0.248560 6 6 0 -2.847872 1.813237 0.016815 7 1 0 -2.717831 -0.302211 -0.417637 8 1 0 -0.238430 -0.336180 -0.374308 9 1 0 -2.673974 3.914526 0.425654 10 1 0 -3.936653 1.823891 0.014788 11 6 0 1.446439 1.650611 0.103303 12 1 0 1.894935 1.631541 -0.912325 13 1 0 1.768234 0.747746 0.665194 14 6 0 -0.037041 4.284599 0.426699 15 1 0 -0.489861 4.843411 1.267895 16 1 0 -0.219140 4.945023 -0.457348 17 16 0 1.760438 4.259684 0.754982 18 8 0 2.130498 2.677957 0.832293 19 8 0 2.352196 4.822556 -0.467654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390031 0.000000 3 C 2.433257 1.409943 0.000000 4 C 2.815893 2.431186 1.399748 0.000000 5 C 2.419130 2.786436 2.424077 1.414127 0.000000 6 C 1.404170 2.415339 2.803914 2.437417 1.388858 7 H 1.087255 2.154581 3.420030 3.903049 3.403084 8 H 2.149694 1.089371 2.165793 3.414993 3.875798 9 H 3.404670 3.874537 3.408452 2.166995 1.088109 10 H 2.162278 3.400630 3.892698 3.424561 2.153189 11 C 3.769063 2.474492 1.497139 2.552431 3.827281 12 H 4.240345 2.949456 2.171291 3.169419 4.409336 13 H 4.030867 2.686561 2.173047 3.375119 4.520447 14 C 4.292848 3.811843 2.534160 1.479700 2.477232 15 H 4.787662 4.500874 3.327179 2.130696 2.685490 16 H 4.755579 4.391446 3.212497 2.143525 2.832832 17 S 5.445009 4.553811 3.147732 2.837042 4.132927 18 O 4.878937 3.716838 2.479336 2.929243 4.319120 19 O 6.178773 5.262738 3.909383 3.654049 4.904514 6 7 8 9 10 6 C 0.000000 7 H 2.163510 0.000000 8 H 3.403257 2.480012 0.000000 9 H 2.147744 4.300457 4.963901 0.000000 10 H 1.088835 2.488539 4.300483 2.476676 0.000000 11 C 4.298259 4.628826 2.648440 4.712433 5.386607 12 H 4.836376 5.026104 2.951717 5.279880 5.907957 13 H 4.781642 4.732833 2.506424 5.460685 5.841819 14 C 3.765156 5.379438 4.694014 2.662774 4.629441 15 H 4.038238 5.855108 5.439505 2.518441 4.750594 16 H 4.116205 5.811927 5.281891 2.804964 4.876913 17 S 5.269394 6.499293 5.137386 4.460000 6.240017 18 O 5.118291 5.826664 4.019046 4.977691 6.181266 19 O 6.027554 7.209085 5.773440 5.185065 6.983864 11 12 13 14 15 11 C 0.000000 12 H 1.110411 0.000000 13 H 1.111053 1.812653 0.000000 14 C 3.040262 3.544606 3.978093 0.000000 15 H 3.911458 4.555955 4.715582 1.106764 0.000000 16 H 3.733850 3.956701 4.777749 1.118418 1.749308 17 S 2.707498 3.115307 3.513094 1.827382 2.380686 18 O 1.433458 2.047967 1.971007 2.728375 3.427130 19 O 3.347778 3.254135 4.269476 2.607243 3.330143 16 17 18 19 16 H 0.000000 17 S 2.420365 0.000000 18 O 3.510493 1.626278 0.000000 19 O 2.574271 1.470320 2.517601 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 -3.172513 0.488164 0.134363 2 6 0 -2.038813 1.291980 0.162491 3 6 0 -0.752002 0.725142 0.058811 4 6 0 -0.609165 -0.663354 -0.045937 5 6 0 -1.770051 -1.469189 -0.098156 6 6 0 -3.034615 -0.901808 -0.009368 7 1 0 -4.162018 0.930317 0.220977 8 1 0 -2.143935 2.370948 0.269767 9 1 0 -1.668172 -2.547339 -0.203955 10 1 0 -3.921744 -1.531935 -0.048116 11 6 0 0.403006 1.677693 0.053616 12 1 0 0.671478 2.008671 1.078988 13 1 0 0.205422 2.567985 -0.581033 14 6 0 0.703888 -1.345215 -0.067588 15 1 0 0.721849 -2.110507 -0.866920 16 1 0 0.850861 -1.938386 0.869112 17 16 0 2.192659 -0.317916 -0.327475 18 8 0 1.608535 1.184214 -0.544700 19 8 0 2.889628 -0.369662 0.966123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3504109 0.6873469 0.5639585 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 340.6744597505 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 0.001456 -0.000785 -0.000056 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746244819410E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000838643 0.001333970 0.000097337 2 6 0.000207066 0.000753218 0.000320238 3 6 -0.000138727 -0.001487306 0.001748201 4 6 -0.000985646 -0.002373948 -0.002226039 5 6 0.001793909 0.001021485 0.000176391 6 6 -0.000319218 -0.002152660 -0.000229691 7 1 -0.000300042 -0.000417052 -0.000010674 8 1 0.000090718 -0.000334980 0.000259637 9 1 -0.000230084 0.000431783 -0.000247146 10 1 -0.000199646 0.000040941 -0.000086306 11 6 0.007361920 0.002767834 -0.002931936 12 1 -0.001064632 -0.000178371 -0.000780723 13 1 -0.000221851 -0.001614407 -0.000588452 14 6 -0.001718202 0.006458995 0.002600863 15 1 -0.000999308 0.001159937 0.001988619 16 1 0.001019020 -0.003297744 -0.000200583 17 16 0.002177988 0.014715709 -0.009374906 18 8 -0.003759986 -0.018185562 0.006815153 19 8 -0.001874637 0.001358157 0.002670018 ------------------------------------------------------------------- Cartesian Forces: Max 0.018185562 RMS 0.003946635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016556402 RMS 0.001977450 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -1.22D-03 DEPred=-8.38D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 4.6286D+00 5.4462D-01 Trust test= 1.46D+00 RLast= 1.82D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00897 0.01113 0.01545 0.01946 0.02154 Eigenvalues --- 0.02155 0.02156 0.02156 0.02158 0.02203 Eigenvalues --- 0.03359 0.04799 0.05960 0.07042 0.07193 Eigenvalues --- 0.08155 0.11104 0.12460 0.13694 0.14420 Eigenvalues --- 0.15907 0.16001 0.16010 0.16022 0.16270 Eigenvalues --- 0.18444 0.22004 0.22407 0.22666 0.24088 Eigenvalues --- 0.24753 0.28876 0.31703 0.33715 0.33727 Eigenvalues --- 0.33732 0.33849 0.34842 0.37074 0.37239 Eigenvalues --- 0.37684 0.38871 0.42214 0.43343 0.45930 Eigenvalues --- 0.46461 0.47522 0.56459 0.76396 1.71452 Eigenvalues --- 3.26966 RFO step: Lambda=-7.71387258D-04 EMin= 8.97431682D-03 Quartic linear search produced a step of 0.77655. Iteration 1 RMS(Cart)= 0.02303458 RMS(Int)= 0.00068756 Iteration 2 RMS(Cart)= 0.00067478 RMS(Int)= 0.00025433 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00025432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62678 0.00070 0.00134 0.00025 0.00162 2.62840 R2 2.65350 -0.00128 -0.00065 -0.00254 -0.00308 2.65041 R3 2.05461 0.00051 0.00040 0.00041 0.00081 2.05542 R4 2.66441 0.00002 -0.00137 -0.00104 -0.00247 2.66193 R5 2.05861 0.00029 -0.00022 0.00038 0.00016 2.05877 R6 2.64514 0.00207 0.00256 0.00191 0.00440 2.64954 R7 2.82918 0.00151 -0.00100 0.00345 0.00224 2.83142 R8 2.67231 -0.00061 -0.00352 -0.00134 -0.00489 2.66742 R9 2.79623 0.00324 -0.00148 0.00564 0.00440 2.80063 R10 2.62456 0.00127 0.00119 0.00099 0.00225 2.62681 R11 2.05623 0.00044 -0.00042 0.00069 0.00027 2.05650 R12 2.05760 0.00020 0.00083 -0.00024 0.00058 2.05818 R13 2.09837 0.00029 0.00535 -0.00095 0.00441 2.10278 R14 2.09959 0.00095 -0.00133 0.00136 0.00003 2.09961 R15 2.70884 -0.00194 -0.00436 0.00005 -0.00451 2.70433 R16 2.09148 0.00251 0.01403 0.00272 0.01675 2.10823 R17 2.11350 -0.00195 -0.00718 -0.00258 -0.00975 2.10375 R18 3.45325 0.00063 -0.02019 0.00247 -0.01751 3.43574 R19 3.07322 0.01656 0.03396 0.00695 0.04080 3.11402 R20 2.77850 -0.00245 0.00852 0.00074 0.00926 2.78777 A1 2.08794 0.00013 0.00021 0.00044 0.00065 2.08859 A2 2.10075 -0.00002 0.00068 -0.00088 -0.00020 2.10054 A3 2.09450 -0.00011 -0.00088 0.00044 -0.00045 2.09405 A4 2.10644 0.00061 -0.00082 0.00108 0.00009 2.10654 A5 2.08983 -0.00036 0.00126 -0.00156 -0.00022 2.08961 A6 2.08691 -0.00025 -0.00045 0.00050 0.00012 2.08703 A7 2.09143 -0.00087 -0.00060 -0.00144 -0.00190 2.08953 A8 2.03596 -0.00059 0.00243 0.00280 0.00582 2.04178 A9 2.15574 0.00145 -0.00183 -0.00131 -0.00389 2.15185 A10 2.07631 -0.00010 0.00147 0.00032 0.00175 2.07806 A11 2.15167 0.00222 -0.00916 0.00321 -0.00625 2.14542 A12 2.05481 -0.00212 0.00769 -0.00346 0.00457 2.05938 A13 2.10865 0.00042 -0.00134 0.00058 -0.00086 2.10779 A14 2.08445 -0.00020 -0.00031 0.00101 0.00075 2.08520 A15 2.09007 -0.00023 0.00167 -0.00161 0.00011 2.09019 A16 2.09480 -0.00020 0.00066 -0.00059 0.00011 2.09491 A17 2.09035 0.00012 -0.00110 0.00127 0.00015 2.09050 A18 2.09803 0.00008 0.00044 -0.00068 -0.00025 2.09777 A19 1.95300 -0.00004 -0.00510 0.00105 -0.00390 1.94910 A20 1.95478 -0.00076 0.00304 -0.00238 0.00106 1.95584 A21 2.01664 -0.00226 0.00239 -0.01078 -0.00962 2.00702 A22 1.90882 -0.00005 -0.00311 -0.00052 -0.00373 1.90509 A23 1.85950 0.00200 0.00321 0.00742 0.01116 1.87065 A24 1.75890 0.00138 -0.00010 0.00618 0.00632 1.76522 A25 1.92155 0.00054 -0.01509 0.00122 -0.01374 1.90780 A26 1.92704 -0.00084 0.01712 -0.00724 0.00931 1.93634 A27 2.05553 -0.00127 0.00852 -0.00451 0.00344 2.05898 A28 1.80906 0.00090 -0.01171 0.00644 -0.00503 1.80403 A29 1.84709 0.00102 -0.01384 0.00355 -0.01026 1.83682 A30 1.88621 -0.00001 0.01226 0.00242 0.01411 1.90032 A31 1.81896 -0.00148 -0.00074 -0.00235 -0.00371 1.81525 A32 1.81448 0.00057 0.00807 0.00061 0.00867 1.82315 A33 1.89683 0.00245 -0.00278 0.01290 0.01035 1.90718 A34 2.17037 0.00025 -0.02251 -0.00343 -0.02677 2.14360 D1 -0.00878 0.00003 -0.00201 0.00121 -0.00078 -0.00955 D2 3.13717 -0.00010 0.00128 -0.00082 0.00045 3.13762 D3 3.13490 0.00005 -0.00328 0.00065 -0.00261 3.13229 D4 -0.00234 -0.00008 0.00001 -0.00138 -0.00138 -0.00372 D5 0.02037 -0.00003 0.00756 -0.00480 0.00278 0.02315 D6 -3.12410 -0.00008 0.00907 -0.00467 0.00440 -3.11971 D7 -3.12329 -0.00006 0.00883 -0.00424 0.00460 -3.11869 D8 0.01542 -0.00011 0.01034 -0.00411 0.00622 0.02164 D9 -0.02318 0.00003 -0.00929 0.00676 -0.00256 -0.02574 D10 3.10730 0.00011 -0.00968 0.01122 0.00150 3.10880 D11 3.11407 0.00016 -0.01257 0.00878 -0.00379 3.11028 D12 -0.03863 0.00024 -0.01297 0.01324 0.00027 -0.03836 D13 0.04277 -0.00008 0.01484 -0.01094 0.00397 0.04674 D14 -3.06789 -0.00003 0.01476 -0.01366 0.00126 -3.06663 D15 -3.08691 -0.00015 0.01524 -0.01574 -0.00042 -3.08733 D16 0.08561 -0.00009 0.01516 -0.01847 -0.00313 0.08248 D17 1.40804 -0.00006 0.02502 0.02647 0.05176 1.45980 D18 -0.74260 0.00060 0.03064 0.02814 0.05875 -0.68385 D19 -2.74314 0.00086 0.02705 0.02900 0.05622 -2.68692 D20 -1.74512 0.00001 0.02461 0.03111 0.05599 -1.68913 D21 2.38743 0.00067 0.03024 0.03278 0.06298 2.45041 D22 0.38689 0.00093 0.02665 0.03364 0.06045 0.44734 D23 -0.03150 0.00005 -0.00940 0.00739 -0.00203 -0.03353 D24 3.11578 0.00017 -0.01225 0.00945 -0.00279 3.11300 D25 3.08089 0.00007 -0.00962 0.01008 0.00035 3.08124 D26 -0.05502 0.00020 -0.01247 0.01214 -0.00040 -0.05542 D27 -2.35245 0.00024 -0.00874 0.00217 -0.00670 -2.35916 D28 1.94372 -0.00068 0.00408 -0.00220 0.00200 1.94572 D29 -0.23365 0.00112 -0.03396 0.00463 -0.02939 -0.26305 D30 0.81971 0.00026 -0.00872 -0.00058 -0.00934 0.81037 D31 -1.16731 -0.00066 0.00410 -0.00495 -0.00063 -1.16794 D32 2.93851 0.00114 -0.03394 0.00187 -0.03203 2.90648 D33 -0.00015 0.00000 -0.00183 0.00048 -0.00137 -0.00151 D34 -3.13884 0.00005 -0.00334 0.00035 -0.00299 3.14135 D35 3.13574 -0.00013 0.00101 -0.00157 -0.00061 3.13513 D36 -0.00296 -0.00008 -0.00050 -0.00171 -0.00223 -0.00519 D37 -0.73137 -0.00169 -0.03691 -0.03849 -0.07499 -0.80636 D38 1.44979 -0.00174 -0.03939 -0.03876 -0.07804 1.37176 D39 -2.84158 -0.00054 -0.04175 -0.03426 -0.07561 -2.91719 D40 -0.04399 -0.00164 0.01612 -0.00628 0.00974 -0.03425 D41 1.94211 0.00072 0.01589 0.00726 0.02308 1.96519 D42 2.11274 -0.00096 -0.00946 -0.00487 -0.01434 2.09840 D43 -2.18435 0.00139 -0.00968 0.00866 -0.00100 -2.18535 D44 -2.24147 0.00052 -0.02369 0.00507 -0.01884 -2.26031 D45 -0.25537 0.00287 -0.02392 0.01860 -0.00550 -0.26087 D46 0.53221 0.00294 0.01508 0.02554 0.04035 0.57256 D47 -1.39447 0.00200 0.00742 0.02081 0.02813 -1.36633 Item Value Threshold Converged? Maximum Force 0.016556 0.000450 NO RMS Force 0.001977 0.000300 NO Maximum Displacement 0.106016 0.001800 NO RMS Displacement 0.023132 0.001200 NO Predicted change in Energy=-6.636182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.164149 0.608223 -0.206883 2 6 0 -0.773470 0.593499 -0.187712 3 6 0 -0.045057 1.775411 0.050501 4 6 0 -0.726791 2.985848 0.239969 5 6 0 -2.138323 2.984424 0.244438 6 6 0 -2.848929 1.810128 0.024667 7 1 0 -2.720874 -0.306021 -0.399933 8 1 0 -0.240646 -0.340321 -0.363768 9 1 0 -2.674150 3.915649 0.417651 10 1 0 -3.938014 1.819710 0.030365 11 6 0 1.447850 1.656485 0.095885 12 1 0 1.893787 1.687642 -0.923117 13 1 0 1.777100 0.727991 0.609657 14 6 0 -0.031953 4.284702 0.403022 15 1 0 -0.497473 4.848914 1.245389 16 1 0 -0.208538 4.943673 -0.476701 17 16 0 1.748354 4.259103 0.770985 18 8 0 2.110474 2.655081 0.877996 19 8 0 2.382165 4.821878 -0.436429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390890 0.000000 3 C 2.432926 1.408633 0.000000 4 C 2.814032 2.430725 1.402076 0.000000 5 C 2.418820 2.786773 2.425095 1.411540 0.000000 6 C 1.402538 2.415124 2.804206 2.435598 1.390047 7 H 1.087683 2.155588 3.419832 3.901569 3.403177 8 H 2.150398 1.089456 2.164762 3.415294 3.876212 9 H 3.404293 3.875014 3.409919 2.165250 1.088253 10 H 2.161154 3.400808 3.893261 3.422830 2.154361 11 C 3.773203 2.478836 1.498324 2.552847 3.827026 12 H 4.259692 2.975269 2.171347 3.147306 4.393488 13 H 4.026727 2.675686 2.174856 3.391763 4.533808 14 C 4.293570 3.811010 2.533966 1.482029 2.480457 15 H 4.782297 4.498723 3.328492 2.129430 2.677800 16 H 4.763753 4.396212 3.215984 2.148321 2.843021 17 S 5.439930 4.551412 3.147086 2.833638 4.124114 18 O 4.861995 3.701754 2.470805 2.926868 4.308380 19 O 6.202947 5.281958 3.925489 3.673435 4.926928 6 7 8 9 10 6 C 0.000000 7 H 2.162122 0.000000 8 H 3.402712 2.480730 0.000000 9 H 2.149001 4.300364 4.964458 0.000000 10 H 1.089142 2.487031 4.300187 2.477963 0.000000 11 C 4.300115 4.634170 2.655096 4.711501 5.388735 12 H 4.838042 5.054059 2.996883 5.256208 5.910708 13 H 4.786792 4.724429 2.481964 5.478290 5.847218 14 C 3.768557 5.380500 4.692798 2.667887 4.633829 15 H 4.031591 5.850124 5.439071 2.508795 4.742328 16 H 4.128213 5.820397 5.285298 2.817080 4.891345 17 S 5.262080 6.495030 5.137946 4.449871 6.231688 18 O 5.102724 5.808886 4.005268 4.969263 6.164457 19 O 6.053725 7.234479 5.790743 5.207400 7.012529 11 12 13 14 15 11 C 0.000000 12 H 1.112743 0.000000 13 H 1.111066 1.812165 0.000000 14 C 3.031777 3.494545 3.995693 0.000000 15 H 3.911169 4.518206 4.749720 1.115628 0.000000 16 H 3.725196 3.901384 4.784863 1.113256 1.748731 17 S 2.705491 3.082783 3.534912 1.818116 2.369953 18 O 1.431070 2.055943 1.974036 2.733360 3.427720 19 O 3.343054 3.209176 4.268525 2.611743 3.334900 16 17 18 19 16 H 0.000000 17 S 2.419666 0.000000 18 O 3.528552 1.647868 0.000000 19 O 2.593877 1.475222 2.548831 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 -3.173504 0.485677 0.124791 2 6 0 -2.040059 1.290903 0.163347 3 6 0 -0.753076 0.725863 0.070323 4 6 0 -0.610334 -0.665216 -0.031352 5 6 0 -1.767896 -1.470410 -0.095849 6 6 0 -3.034324 -0.902441 -0.019681 7 1 0 -4.164296 0.927069 0.205770 8 1 0 -2.147207 2.369639 0.271802 9 1 0 -1.664931 -2.548582 -0.201852 10 1 0 -3.921213 -1.532569 -0.070661 11 6 0 0.407574 1.673396 0.077190 12 1 0 0.699722 1.957923 1.112512 13 1 0 0.198187 2.594024 -0.508532 14 6 0 0.708558 -1.341131 -0.039878 15 1 0 0.721346 -2.114900 -0.843459 16 1 0 0.857942 -1.933924 0.890510 17 16 0 2.186428 -0.323438 -0.332701 18 8 0 1.585527 1.191380 -0.577063 19 8 0 2.916470 -0.356819 0.948784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3501603 0.6865826 0.5635818 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 340.5157490573 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 0.000222 -0.000968 -0.000584 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756050910700E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000825521 0.000688499 -0.000176531 2 6 0.000506303 0.000630209 0.000247058 3 6 -0.000836226 -0.000832020 0.001579744 4 6 0.001847072 -0.002577766 -0.002727182 5 6 0.000956865 0.001167329 0.000218107 6 6 -0.000735740 -0.001540675 0.000026212 7 1 -0.000123936 -0.000373018 0.000128515 8 1 0.000036332 -0.000360173 0.000349024 9 1 -0.000316472 0.000326891 -0.000323578 10 1 -0.000063628 0.000161228 -0.000179836 11 6 0.006477028 0.002410922 -0.004061247 12 1 -0.001218434 -0.000068834 0.000365716 13 1 -0.000066040 -0.001135322 -0.000457532 14 6 -0.006121813 0.006153415 0.007245696 15 1 0.000166483 0.000019805 -0.000545292 16 1 0.000921875 -0.002698935 -0.002165504 17 16 0.008536786 0.009879312 -0.010368094 18 8 -0.004960295 -0.009765011 0.004586505 19 8 -0.004180640 -0.002085858 0.006258221 ------------------------------------------------------------------- Cartesian Forces: Max 0.010368094 RMS 0.003548315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008331277 RMS 0.001453367 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -9.81D-04 DEPred=-6.64D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 4.6286D+00 6.5600D-01 Trust test= 1.48D+00 RLast= 2.19D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00700 0.01091 0.01525 0.01733 0.02154 Eigenvalues --- 0.02156 0.02156 0.02156 0.02157 0.02176 Eigenvalues --- 0.03593 0.04822 0.05992 0.06194 0.07312 Eigenvalues --- 0.08213 0.11154 0.12386 0.13714 0.14256 Eigenvalues --- 0.15870 0.16001 0.16009 0.16019 0.16325 Eigenvalues --- 0.20012 0.22004 0.22389 0.22694 0.24044 Eigenvalues --- 0.25193 0.29157 0.31428 0.33715 0.33727 Eigenvalues --- 0.33732 0.33841 0.35606 0.37140 0.37296 Eigenvalues --- 0.37932 0.40003 0.42248 0.43458 0.45976 Eigenvalues --- 0.46521 0.47251 0.56336 0.69937 1.68925 Eigenvalues --- 3.29337 RFO step: Lambda=-6.81802814D-04 EMin= 6.99511851D-03 Quartic linear search produced a step of 0.90603. Iteration 1 RMS(Cart)= 0.03299833 RMS(Int)= 0.00122203 Iteration 2 RMS(Cart)= 0.00127641 RMS(Int)= 0.00047597 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00047596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62840 0.00085 0.00147 0.00177 0.00330 2.63170 R2 2.65041 -0.00056 -0.00279 0.00001 -0.00259 2.64782 R3 2.05542 0.00035 0.00073 0.00056 0.00129 2.05672 R4 2.66193 0.00008 -0.00224 -0.00096 -0.00333 2.65860 R5 2.05877 0.00027 0.00015 0.00042 0.00057 2.05934 R6 2.64954 0.00064 0.00399 -0.00106 0.00282 2.65236 R7 2.83142 0.00103 0.00203 -0.00030 0.00130 2.83272 R8 2.66742 0.00025 -0.00443 0.00013 -0.00436 2.66306 R9 2.80063 0.00192 0.00399 0.00077 0.00526 2.80589 R10 2.62681 0.00114 0.00204 0.00183 0.00399 2.63080 R11 2.05650 0.00038 0.00025 0.00050 0.00075 2.05725 R12 2.05818 0.00006 0.00053 0.00004 0.00057 2.05875 R13 2.10278 -0.00083 0.00399 -0.00270 0.00129 2.10407 R14 2.09961 0.00072 0.00002 0.00038 0.00041 2.10002 R15 2.70433 -0.00150 -0.00409 -0.00139 -0.00595 2.69838 R16 2.10823 -0.00047 0.01518 -0.00385 0.01132 2.11956 R17 2.10375 -0.00003 -0.00884 0.00129 -0.00755 2.09620 R18 3.43574 0.00307 -0.01586 0.00120 -0.01421 3.42153 R19 3.11402 0.00833 0.03697 0.00755 0.04430 3.15832 R20 2.78777 -0.00771 0.00839 -0.00112 0.00727 2.79504 A1 2.08859 0.00000 0.00059 -0.00018 0.00043 2.08902 A2 2.10054 -0.00007 -0.00018 -0.00067 -0.00086 2.09968 A3 2.09405 0.00007 -0.00041 0.00085 0.00043 2.09448 A4 2.10654 0.00049 0.00008 0.00047 0.00026 2.10680 A5 2.08961 -0.00035 -0.00020 -0.00066 -0.00071 2.08889 A6 2.08703 -0.00013 0.00011 0.00019 0.00045 2.08748 A7 2.08953 -0.00043 -0.00172 0.00025 -0.00111 2.08842 A8 2.04178 -0.00027 0.00527 0.00261 0.00906 2.05084 A9 2.15185 0.00069 -0.00352 -0.00286 -0.00793 2.14392 A10 2.07806 -0.00003 0.00158 0.00040 0.00193 2.07998 A11 2.14542 0.00211 -0.00567 0.00352 -0.00275 2.14267 A12 2.05938 -0.00208 0.00414 -0.00386 0.00093 2.06031 A13 2.10779 0.00030 -0.00078 0.00033 -0.00061 2.10718 A14 2.08520 0.00000 0.00068 0.00081 0.00157 2.08676 A15 2.09019 -0.00030 0.00010 -0.00114 -0.00096 2.08923 A16 2.09491 -0.00032 0.00010 -0.00080 -0.00061 2.09430 A17 2.09050 0.00029 0.00013 0.00139 0.00147 2.09197 A18 2.09777 0.00003 -0.00023 -0.00059 -0.00086 2.09691 A19 1.94910 0.00013 -0.00353 0.00231 -0.00086 1.94824 A20 1.95584 -0.00065 0.00096 -0.00152 0.00029 1.95614 A21 2.00702 -0.00167 -0.00872 -0.00851 -0.01973 1.98729 A22 1.90509 -0.00003 -0.00338 0.00022 -0.00340 1.90168 A23 1.87065 0.00145 0.01011 0.00611 0.01715 1.88780 A24 1.76522 0.00094 0.00573 0.00178 0.00812 1.77334 A25 1.90780 0.00116 -0.01245 0.00573 -0.00655 1.90126 A26 1.93634 -0.00125 0.00843 -0.00997 -0.00177 1.93458 A27 2.05898 -0.00173 0.00312 -0.00366 -0.00088 2.05810 A28 1.80403 0.00092 -0.00456 0.01034 0.00583 1.80986 A29 1.83682 0.00112 -0.00930 0.00836 -0.00089 1.83594 A30 1.90032 0.00027 0.01278 -0.00764 0.00506 1.90537 A31 1.81525 -0.00122 -0.00336 -0.00285 -0.00750 1.80775 A32 1.82315 0.00020 0.00786 -0.00314 0.00471 1.82786 A33 1.90718 0.00102 0.00938 -0.00074 0.00910 1.91628 A34 2.14360 0.00088 -0.02426 -0.00658 -0.03281 2.11079 D1 -0.00955 0.00005 -0.00070 0.00034 -0.00035 -0.00990 D2 3.13762 -0.00004 0.00041 -0.00134 -0.00096 3.13666 D3 3.13229 0.00006 -0.00236 0.00155 -0.00080 3.13149 D4 -0.00372 -0.00003 -0.00125 -0.00014 -0.00141 -0.00513 D5 0.02315 -0.00014 0.00252 -0.00512 -0.00258 0.02057 D6 -3.11971 -0.00018 0.00398 -0.00507 -0.00109 -3.12080 D7 -3.11869 -0.00015 0.00417 -0.00632 -0.00213 -3.12082 D8 0.02164 -0.00019 0.00564 -0.00627 -0.00064 0.02099 D9 -0.02574 0.00017 -0.00232 0.00839 0.00602 -0.01972 D10 3.10880 0.00032 0.00136 0.00915 0.01045 3.11925 D11 3.11028 0.00026 -0.00343 0.01007 0.00662 3.11690 D12 -0.03836 0.00040 0.00024 0.01083 0.01106 -0.02731 D13 0.04674 -0.00031 0.00360 -0.01220 -0.00855 0.03819 D14 -3.06663 -0.00025 0.00114 -0.01494 -0.01363 -3.08026 D15 -3.08733 -0.00046 -0.00038 -0.01303 -0.01331 -3.10063 D16 0.08248 -0.00040 -0.00284 -0.01577 -0.01838 0.06410 D17 1.45980 -0.00011 0.04689 0.02827 0.07563 1.53543 D18 -0.68385 0.00031 0.05323 0.02740 0.08049 -0.60336 D19 -2.68692 0.00066 0.05093 0.03181 0.08283 -2.60409 D20 -1.68913 0.00003 0.05073 0.02907 0.08025 -1.60887 D21 2.45041 0.00045 0.05706 0.02820 0.08511 2.53552 D22 0.44734 0.00080 0.05477 0.03261 0.08745 0.53479 D23 -0.03353 0.00022 -0.00184 0.00756 0.00570 -0.02783 D24 3.11300 0.00029 -0.00253 0.00824 0.00573 3.11873 D25 3.08124 0.00022 0.00032 0.01027 0.01048 3.09171 D26 -0.05542 0.00029 -0.00036 0.01096 0.01051 -0.04491 D27 -2.35916 -0.00009 -0.00607 -0.01144 -0.01762 -2.37678 D28 1.94572 -0.00117 0.00181 -0.02168 -0.01995 1.92577 D29 -0.26305 0.00113 -0.02663 0.00183 -0.02473 -0.28778 D30 0.81037 -0.00006 -0.00846 -0.01421 -0.02266 0.78771 D31 -1.16794 -0.00114 -0.00057 -0.02445 -0.02499 -1.19293 D32 2.90648 0.00116 -0.02902 -0.00094 -0.02977 2.87670 D33 -0.00151 0.00000 -0.00124 0.00113 -0.00012 -0.00164 D34 3.14135 0.00004 -0.00271 0.00108 -0.00162 3.13973 D35 3.13513 -0.00007 -0.00055 0.00045 -0.00015 3.13498 D36 -0.00519 -0.00003 -0.00202 0.00040 -0.00164 -0.00683 D37 -0.80636 -0.00168 -0.06794 -0.03596 -0.10303 -0.90939 D38 1.37176 -0.00155 -0.07070 -0.03412 -0.10476 1.26700 D39 -2.91719 -0.00066 -0.06850 -0.03095 -0.09868 -3.01588 D40 -0.03425 -0.00141 0.00882 -0.00427 0.00428 -0.02997 D41 1.96519 -0.00069 0.02091 -0.00746 0.01317 1.97835 D42 2.09840 -0.00013 -0.01299 0.00751 -0.00555 2.09285 D43 -2.18535 0.00059 -0.00091 0.00433 0.00334 -2.18201 D44 -2.26031 0.00155 -0.01707 0.01997 0.00279 -2.25752 D45 -0.26087 0.00227 -0.00498 0.01679 0.01168 -0.24919 D46 0.57256 0.00243 0.03656 0.02202 0.05795 0.63051 D47 -1.36633 0.00237 0.02549 0.02722 0.05253 -1.31380 Item Value Threshold Converged? Maximum Force 0.008331 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.166979 0.001800 NO RMS Displacement 0.033241 0.001200 NO Predicted change in Energy=-6.142817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.166762 0.604149 -0.186754 2 6 0 -0.774282 0.588995 -0.172356 3 6 0 -0.045094 1.772095 0.046388 4 6 0 -0.727602 2.984926 0.228653 5 6 0 -2.136819 2.985923 0.235107 6 6 0 -2.850039 1.807962 0.030575 7 1 0 -2.724117 -0.313344 -0.365931 8 1 0 -0.243044 -0.348187 -0.336808 9 1 0 -2.672532 3.919647 0.397359 10 1 0 -3.939387 1.819450 0.039231 11 6 0 1.450011 1.668241 0.076485 12 1 0 1.889160 1.772511 -0.941354 13 1 0 1.793249 0.709452 0.521296 14 6 0 -0.027785 4.284701 0.388378 15 1 0 -0.513006 4.859464 1.220388 16 1 0 -0.183371 4.928673 -0.501313 17 16 0 1.735432 4.253429 0.798665 18 8 0 2.078294 2.623131 0.932294 19 8 0 2.409060 4.810803 -0.394320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392637 0.000000 3 C 2.433091 1.406872 0.000000 4 C 2.812800 2.429706 1.403566 0.000000 5 C 2.419031 2.787076 2.425759 1.409232 0.000000 6 C 1.401166 2.415746 2.805220 2.434999 1.392160 7 H 1.088367 2.157207 3.419975 3.901050 3.404604 8 H 2.151778 1.089756 2.163705 3.415287 3.876823 9 H 3.404338 3.875715 3.411538 2.164467 1.088648 10 H 2.161071 3.402452 3.894588 3.421955 2.155987 11 C 3.779238 2.484789 1.499009 2.549277 3.824500 12 H 4.287773 3.014298 2.171859 3.112284 4.366342 13 H 4.024191 2.662308 2.175834 3.408535 4.550787 14 C 4.295633 3.811813 2.535832 1.484814 2.481600 15 H 4.777307 4.499434 3.336025 2.131545 2.667902 16 H 4.768050 4.392060 3.206725 2.146437 2.851763 17 S 5.432810 4.546386 3.145348 2.828525 4.113211 18 O 4.832087 3.673576 2.453135 2.915315 4.287758 19 O 6.219097 5.292126 3.930755 3.682468 4.938763 6 7 8 9 10 6 C 0.000000 7 H 2.161715 0.000000 8 H 3.402994 2.481488 0.000000 9 H 2.150640 4.301568 4.965462 0.000000 10 H 1.089443 2.487941 4.301512 2.478710 0.000000 11 C 4.302565 4.641741 2.665188 4.708200 5.391648 12 H 4.837966 5.095511 3.067431 5.216453 5.910645 13 H 4.796630 4.715918 2.449783 5.501265 5.858976 14 C 3.771920 5.383420 4.694239 2.669837 4.636809 15 H 4.023561 5.844943 5.442184 2.494832 4.730423 16 H 4.139186 5.826875 5.279761 2.832255 4.905825 17 S 5.253268 6.488396 5.136004 4.438762 6.221300 18 O 5.076029 5.776802 3.978438 4.953530 6.136445 19 O 6.070891 7.253082 5.801046 5.219530 7.031283 11 12 13 14 15 11 C 0.000000 12 H 1.113427 0.000000 13 H 1.111281 1.810701 0.000000 14 C 3.021096 3.428406 4.014503 0.000000 15 H 3.917379 4.469095 4.798973 1.121620 0.000000 16 H 3.692182 3.801367 4.770176 1.109260 1.754338 17 S 2.699298 3.034181 3.555284 1.810594 2.366560 18 O 1.427924 2.066370 1.977963 2.737194 3.434970 19 O 3.319206 3.130617 4.247193 2.612970 3.338880 16 17 18 19 16 H 0.000000 17 S 2.414064 0.000000 18 O 3.533537 1.671311 0.000000 19 O 2.597314 1.479071 2.579770 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 -3.172981 0.484570 0.106099 2 6 0 -2.038863 1.291228 0.156265 3 6 0 -0.752074 0.726896 0.085607 4 6 0 -0.608968 -0.665884 -0.012787 5 6 0 -1.762867 -1.471563 -0.085822 6 6 0 -3.032341 -0.903050 -0.028053 7 1 0 -4.165108 0.927339 0.170767 8 1 0 -2.148487 2.370864 0.255956 9 1 0 -1.659071 -2.550807 -0.183866 10 1 0 -3.917925 -1.534822 -0.087139 11 6 0 0.417480 1.664025 0.116599 12 1 0 0.741712 1.881270 1.159383 13 1 0 0.198209 2.622925 -0.400486 14 6 0 0.714211 -1.339579 -0.015071 15 1 0 0.718770 -2.130055 -0.810784 16 1 0 0.867963 -1.910662 0.923375 17 16 0 2.179909 -0.328271 -0.342539 18 8 0 1.551809 1.196555 -0.613973 19 8 0 2.936167 -0.339502 0.928523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3511914 0.6872560 0.5644583 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 340.5163466248 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 0.000485 -0.001035 -0.000600 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764959417212E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357152 0.000274207 -0.000240621 2 6 -0.000015937 0.000220748 0.000056181 3 6 -0.001668304 -0.000659206 0.000906839 4 6 0.003079006 -0.001860501 -0.002212050 5 6 -0.000331841 0.000534091 0.000172672 6 6 -0.000389030 -0.000586521 0.000214747 7 1 0.000107774 -0.000108660 0.000222634 8 1 -0.000081025 -0.000230901 0.000314093 9 1 -0.000262145 0.000076250 -0.000295270 10 1 0.000158701 0.000184518 -0.000232541 11 6 0.005053277 0.001264262 -0.003941423 12 1 -0.001051984 0.000071285 0.001044600 13 1 0.000248681 -0.000634357 -0.000402436 14 6 -0.009210213 0.004798563 0.008810733 15 1 0.001255488 -0.000893875 -0.002558365 16 1 0.000471680 -0.001353584 -0.003364466 17 16 0.013713038 0.004663937 -0.009372529 18 8 -0.004782786 -0.000915436 0.002092090 19 8 -0.005937226 -0.004844819 0.008785110 ------------------------------------------------------------------- Cartesian Forces: Max 0.013713038 RMS 0.003599639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011615637 RMS 0.001504296 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 DE= -8.91D-04 DEPred=-6.14D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 4.6286D+00 8.8879D-01 Trust test= 1.45D+00 RLast= 2.96D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00508 0.01086 0.01484 0.01656 0.02154 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.02172 Eigenvalues --- 0.03645 0.04850 0.05458 0.06145 0.07387 Eigenvalues --- 0.08196 0.11088 0.11940 0.13582 0.13905 Eigenvalues --- 0.15894 0.16001 0.16010 0.16019 0.16335 Eigenvalues --- 0.19640 0.21866 0.22003 0.22658 0.24344 Eigenvalues --- 0.25235 0.29276 0.31525 0.33715 0.33726 Eigenvalues --- 0.33731 0.33836 0.36049 0.37127 0.37237 Eigenvalues --- 0.37994 0.42187 0.43353 0.43942 0.46252 Eigenvalues --- 0.46602 0.47725 0.56239 0.80220 1.66694 Eigenvalues --- 3.29710 RFO step: Lambda=-5.36399911D-04 EMin= 5.07793872D-03 Quartic linear search produced a step of 0.72403. Iteration 1 RMS(Cart)= 0.03359626 RMS(Int)= 0.00119996 Iteration 2 RMS(Cart)= 0.00126220 RMS(Int)= 0.00054342 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00054342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63170 0.00021 0.00239 -0.00037 0.00209 2.63379 R2 2.64782 -0.00026 -0.00188 -0.00114 -0.00281 2.64501 R3 2.05672 0.00000 0.00094 -0.00029 0.00064 2.05736 R4 2.65860 0.00021 -0.00241 -0.00062 -0.00317 2.65543 R5 2.05934 0.00011 0.00041 -0.00003 0.00038 2.05972 R6 2.65236 0.00005 0.00204 0.00063 0.00249 2.65485 R7 2.83272 0.00138 0.00094 0.00365 0.00407 2.83679 R8 2.66306 0.00086 -0.00316 0.00038 -0.00284 2.66022 R9 2.80589 0.00096 0.00381 0.00245 0.00682 2.81271 R10 2.63080 0.00024 0.00289 -0.00036 0.00268 2.63348 R11 2.05725 0.00015 0.00054 -0.00005 0.00049 2.05774 R12 2.05875 -0.00016 0.00041 -0.00048 -0.00007 2.05868 R13 2.10407 -0.00136 0.00094 -0.00263 -0.00169 2.10238 R14 2.10002 0.00046 0.00029 0.00044 0.00073 2.10075 R15 2.69838 -0.00036 -0.00430 0.00105 -0.00379 2.69459 R16 2.11956 -0.00290 0.00820 -0.00632 0.00188 2.12143 R17 2.09620 0.00185 -0.00547 0.00355 -0.00192 2.09428 R18 3.42153 0.00561 -0.01029 0.00901 -0.00072 3.42080 R19 3.15832 0.00030 0.03208 -0.00142 0.03045 3.18877 R20 2.79504 -0.01162 0.00527 -0.00296 0.00231 2.79735 A1 2.08902 0.00006 0.00031 0.00013 0.00046 2.08948 A2 2.09968 -0.00016 -0.00062 -0.00055 -0.00118 2.09850 A3 2.09448 0.00010 0.00031 0.00042 0.00072 2.09520 A4 2.10680 0.00025 0.00019 0.00009 -0.00007 2.10673 A5 2.08889 -0.00028 -0.00052 -0.00059 -0.00093 2.08796 A6 2.08748 0.00003 0.00033 0.00051 0.00101 2.08850 A7 2.08842 -0.00015 -0.00080 0.00042 0.00002 2.08844 A8 2.05084 0.00021 0.00656 0.00284 0.01077 2.06160 A9 2.14392 -0.00007 -0.00574 -0.00326 -0.01078 2.13314 A10 2.07998 -0.00017 0.00139 -0.00089 0.00042 2.08040 A11 2.14267 0.00154 -0.00199 0.00430 0.00163 2.14430 A12 2.06031 -0.00137 0.00068 -0.00343 -0.00200 2.05831 A13 2.10718 0.00013 -0.00044 0.00041 -0.00023 2.10696 A14 2.08676 0.00015 0.00113 0.00053 0.00176 2.08852 A15 2.08923 -0.00029 -0.00069 -0.00094 -0.00154 2.08769 A16 2.09430 -0.00012 -0.00044 0.00015 -0.00019 2.09411 A17 2.09197 0.00020 0.00107 0.00042 0.00144 2.09341 A18 2.09691 -0.00009 -0.00062 -0.00058 -0.00125 2.09566 A19 1.94824 0.00024 -0.00063 0.00156 0.00138 1.94962 A20 1.95614 -0.00034 0.00021 0.00078 0.00193 1.95807 A21 1.98729 -0.00088 -0.01429 -0.00914 -0.02625 1.96104 A22 1.90168 -0.00006 -0.00246 0.00054 -0.00221 1.89948 A23 1.88780 0.00063 0.01241 0.00287 0.01616 1.90396 A24 1.77334 0.00046 0.00588 0.00384 0.01054 1.78389 A25 1.90126 0.00148 -0.00474 0.00735 0.00279 1.90405 A26 1.93458 -0.00127 -0.00128 -0.00963 -0.01097 1.92361 A27 2.05810 -0.00181 -0.00064 -0.00537 -0.00630 2.05180 A28 1.80986 0.00061 0.00422 0.00645 0.01064 1.82049 A29 1.83594 0.00087 -0.00064 0.00636 0.00584 1.84178 A30 1.90537 0.00056 0.00366 -0.00245 0.00114 1.90651 A31 1.80775 -0.00070 -0.00543 -0.00313 -0.00993 1.79782 A32 1.82786 -0.00012 0.00341 -0.00280 0.00059 1.82845 A33 1.91628 -0.00038 0.00659 0.00041 0.00742 1.92370 A34 2.11079 0.00125 -0.02375 -0.00109 -0.02737 2.08342 D1 -0.00990 0.00006 -0.00025 0.00112 0.00086 -0.00905 D2 3.13666 0.00001 -0.00069 -0.00087 -0.00159 3.13507 D3 3.13149 0.00005 -0.00058 0.00190 0.00132 3.13281 D4 -0.00513 0.00001 -0.00102 -0.00010 -0.00113 -0.00626 D5 0.02057 -0.00017 -0.00187 -0.00471 -0.00658 0.01400 D6 -3.12080 -0.00021 -0.00079 -0.00587 -0.00665 -3.12745 D7 -3.12082 -0.00016 -0.00154 -0.00549 -0.00704 -3.12786 D8 0.02099 -0.00020 -0.00047 -0.00664 -0.00711 0.01388 D9 -0.01972 0.00020 0.00436 0.00592 0.01027 -0.00945 D10 3.11925 0.00035 0.00757 0.00559 0.01311 3.13236 D11 3.11690 0.00025 0.00479 0.00791 0.01271 3.12961 D12 -0.02731 0.00040 0.00800 0.00758 0.01555 -0.01176 D13 0.03819 -0.00037 -0.00619 -0.00929 -0.01547 0.02272 D14 -3.08026 -0.00027 -0.00987 -0.00813 -0.01798 -3.09824 D15 -3.10063 -0.00053 -0.00963 -0.00895 -0.01847 -3.11910 D16 0.06410 -0.00043 -0.01331 -0.00780 -0.02097 0.04313 D17 1.53543 -0.00005 0.05476 0.02146 0.07666 1.61209 D18 -0.60336 0.00010 0.05828 0.01904 0.07711 -0.52625 D19 -2.60409 0.00031 0.05997 0.01958 0.07939 -2.52470 D20 -1.60887 0.00010 0.05811 0.02112 0.07960 -1.52928 D21 2.53552 0.00025 0.06162 0.01871 0.08004 2.61556 D22 0.53479 0.00046 0.06332 0.01924 0.08232 0.61712 D23 -0.02783 0.00026 0.00413 0.00578 0.00990 -0.01793 D24 3.11873 0.00029 0.00415 0.00739 0.01155 3.13028 D25 3.09171 0.00021 0.00758 0.00478 0.01233 3.10404 D26 -0.04491 0.00024 0.00761 0.00639 0.01398 -0.03093 D27 -2.37678 -0.00034 -0.01276 -0.01134 -0.02410 -2.40088 D28 1.92577 -0.00123 -0.01445 -0.01802 -0.03246 1.89330 D29 -0.28778 0.00076 -0.01791 -0.00071 -0.01850 -0.30628 D30 0.78771 -0.00026 -0.01641 -0.01023 -0.02661 0.76110 D31 -1.19293 -0.00114 -0.01810 -0.01690 -0.03497 -1.22790 D32 2.87670 0.00084 -0.02156 0.00040 -0.02101 2.85570 D33 -0.00164 0.00001 -0.00009 0.00126 0.00117 -0.00047 D34 3.13973 0.00004 -0.00117 0.00242 0.00125 3.14099 D35 3.13498 -0.00002 -0.00011 -0.00035 -0.00047 3.13451 D36 -0.00683 0.00001 -0.00119 0.00081 -0.00039 -0.00722 D37 -0.90939 -0.00148 -0.07460 -0.02610 -0.09976 -1.00915 D38 1.26700 -0.00130 -0.07585 -0.02833 -0.10431 1.16270 D39 -3.01588 -0.00092 -0.07145 -0.02489 -0.09556 -3.11144 D40 -0.02997 -0.00083 0.00310 -0.00297 -0.00002 -0.02999 D41 1.97835 -0.00159 0.00953 -0.00486 0.00441 1.98276 D42 2.09285 0.00062 -0.00402 0.00817 0.00413 2.09698 D43 -2.18201 -0.00013 0.00242 0.00627 0.00856 -2.17345 D44 -2.25752 0.00197 0.00202 0.01750 0.01958 -2.23794 D45 -0.24919 0.00122 0.00846 0.01560 0.02401 -0.22518 D46 0.63051 0.00158 0.04196 0.01776 0.05896 0.68947 D47 -1.31380 0.00221 0.03804 0.02228 0.06015 -1.25365 Item Value Threshold Converged? Maximum Force 0.011616 0.000450 NO RMS Force 0.001504 0.000300 NO Maximum Displacement 0.174468 0.001800 NO RMS Displacement 0.033884 0.001200 NO Predicted change in Energy=-4.757984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169344 0.600224 -0.166165 2 6 0 -0.775734 0.583802 -0.156396 3 6 0 -0.045555 1.767873 0.042060 4 6 0 -0.727178 2.983179 0.221293 5 6 0 -2.134894 2.986797 0.226067 6 6 0 -2.850478 1.806428 0.034431 7 1 0 -2.727327 -0.320377 -0.328746 8 1 0 -0.246827 -0.357307 -0.306662 9 1 0 -2.670892 3.922880 0.374972 10 1 0 -3.939767 1.821275 0.040681 11 6 0 1.453071 1.681440 0.053804 12 1 0 1.883437 1.860176 -0.956427 13 1 0 1.814032 0.699216 0.428972 14 6 0 -0.026052 4.286116 0.383063 15 1 0 -0.528415 4.874996 1.196153 16 1 0 -0.157076 4.906897 -0.525600 17 16 0 1.727986 4.243699 0.828501 18 8 0 2.041722 2.592568 0.979317 19 8 0 2.430655 4.792139 -0.353334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393741 0.000000 3 C 2.432538 1.405194 0.000000 4 C 2.812194 2.429406 1.404885 0.000000 5 C 2.418835 2.787110 2.425896 1.407729 0.000000 6 C 1.399681 2.415738 2.805198 2.434761 1.393577 7 H 1.088708 2.157767 3.419091 3.900848 3.405319 8 H 2.152366 1.089958 2.162986 3.415892 3.877065 9 H 3.403589 3.876006 3.412811 2.164412 1.088907 10 H 2.160589 3.403129 3.894578 3.421018 2.156473 11 C 3.786728 2.493304 1.501163 2.544811 3.821927 12 H 4.317063 3.056202 2.174054 3.076276 4.337575 13 H 4.028805 2.657604 2.179402 3.423064 4.568174 14 C 4.298971 3.815779 2.541302 1.488420 2.481954 15 H 4.777262 4.506096 3.349522 2.137483 2.662168 16 H 4.767164 4.382716 3.191888 2.140925 2.857193 17 S 5.427103 4.542409 3.145418 2.825853 4.106650 18 O 4.797358 3.641847 2.432140 2.897238 4.262268 19 O 6.226329 5.294319 3.928631 3.684351 4.943602 6 7 8 9 10 6 C 0.000000 7 H 2.161102 0.000000 8 H 3.402512 2.480873 0.000000 9 H 2.151183 4.301585 4.965956 0.000000 10 H 1.089408 2.488606 4.301706 2.477607 0.000000 11 C 4.305407 4.650735 2.678820 4.704708 5.394667 12 H 4.836801 5.138866 3.142842 5.173905 5.908083 13 H 4.810325 4.715680 2.429925 5.523538 5.875030 14 C 3.774624 5.387332 4.699558 2.669679 4.637870 15 H 4.019662 5.844008 5.451123 2.484164 4.722039 16 H 4.144992 5.828322 5.269520 2.845803 4.914315 17 S 5.247206 6.482270 5.133979 4.433818 6.213873 18 O 5.044249 5.739348 3.948793 4.933933 6.103618 19 O 6.079078 7.262451 5.804126 5.226072 7.040139 11 12 13 14 15 11 C 0.000000 12 H 1.112532 0.000000 13 H 1.111669 1.808860 0.000000 14 C 3.013396 3.365349 4.031609 0.000000 15 H 3.928110 4.420382 4.848996 1.122614 0.000000 16 H 3.651282 3.692129 4.743528 1.108245 1.761632 17 S 2.690893 2.981831 3.567966 1.810211 2.371719 18 O 1.425918 2.075707 1.984819 2.738487 3.444140 19 O 3.286013 3.042955 4.212392 2.614144 3.341238 16 17 18 19 16 H 0.000000 17 S 2.413894 0.000000 18 O 3.529251 1.687426 0.000000 19 O 2.595996 1.480292 2.601026 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 -3.171295 0.485316 0.085730 2 6 0 -2.036886 1.292774 0.146082 3 6 0 -0.750949 0.728148 0.099876 4 6 0 -0.606897 -0.665984 0.003200 5 6 0 -1.758688 -1.471705 -0.073561 6 6 0 -3.029908 -0.902133 -0.033029 7 1 0 -4.163925 0.930260 0.130390 8 1 0 -2.148669 2.373543 0.232404 9 1 0 -1.655686 -2.552327 -0.159377 10 1 0 -3.914119 -1.535606 -0.093812 11 6 0 0.430265 1.652791 0.156949 12 1 0 0.786179 1.801691 1.200444 13 1 0 0.208447 2.645459 -0.291620 14 6 0 0.718724 -1.342832 0.003366 15 1 0 0.717737 -2.152503 -0.774256 16 1 0 0.873524 -1.881528 0.959425 17 16 0 2.176191 -0.330202 -0.353331 18 8 0 1.516566 1.195239 -0.645446 19 8 0 2.947341 -0.320741 0.910197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3540137 0.6883707 0.5658648 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 340.6109813212 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 0.000745 -0.000887 -0.000418 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771648706126E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109377 -0.000369345 -0.000238014 2 6 0.000066212 -0.000122464 0.000005575 3 6 -0.001337562 -0.000246614 0.000059715 4 6 0.003470349 -0.000520998 -0.001195900 5 6 -0.001048298 0.000212877 0.000163417 6 6 -0.000354539 0.000281304 0.000245646 7 1 0.000183412 0.000025493 0.000191727 8 1 -0.000075148 -0.000073059 0.000166311 9 1 -0.000155046 -0.000064146 -0.000128491 10 1 0.000155638 0.000143015 -0.000178995 11 6 0.002282854 0.000090408 -0.002915179 12 1 -0.000713666 0.000142515 0.001174886 13 1 0.000340474 0.000133820 -0.000307987 14 6 -0.009691780 0.002289352 0.007239705 15 1 0.001853691 -0.001417482 -0.003332241 16 1 0.000399428 -0.000262565 -0.003170740 17 16 0.014438800 0.001121373 -0.007376986 18 8 -0.003136144 0.004839936 0.000112416 19 8 -0.006569299 -0.006203420 0.009485133 ------------------------------------------------------------------- Cartesian Forces: Max 0.014438800 RMS 0.003455984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012989404 RMS 0.001667584 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -6.69D-04 DEPred=-4.76D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 4.6286D+00 8.8248D-01 Trust test= 1.41D+00 RLast= 2.94D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.01120 0.01447 0.01626 0.02154 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.02170 Eigenvalues --- 0.03607 0.04846 0.04941 0.06282 0.07437 Eigenvalues --- 0.08138 0.10895 0.11639 0.13396 0.13737 Eigenvalues --- 0.15894 0.16001 0.16009 0.16022 0.16288 Eigenvalues --- 0.18863 0.21498 0.22003 0.22652 0.24426 Eigenvalues --- 0.24860 0.29210 0.31711 0.33715 0.33726 Eigenvalues --- 0.33733 0.33827 0.35910 0.37095 0.37257 Eigenvalues --- 0.37935 0.42194 0.43146 0.43750 0.46163 Eigenvalues --- 0.46496 0.48083 0.56237 0.94682 1.64465 Eigenvalues --- 3.22721 RFO step: Lambda=-3.97506465D-04 EMin= 4.41274178D-03 Quartic linear search produced a step of 0.65593. Iteration 1 RMS(Cart)= 0.02660454 RMS(Int)= 0.00073280 Iteration 2 RMS(Cart)= 0.00074082 RMS(Int)= 0.00037408 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00037408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63379 0.00014 0.00137 0.00047 0.00188 2.63567 R2 2.64501 0.00040 -0.00184 0.00085 -0.00085 2.64416 R3 2.05736 -0.00014 0.00042 -0.00007 0.00035 2.05771 R4 2.65543 0.00022 -0.00208 -0.00012 -0.00230 2.65313 R5 2.05972 0.00000 0.00025 -0.00002 0.00023 2.05996 R6 2.65485 -0.00044 0.00164 -0.00070 0.00080 2.65565 R7 2.83679 0.00074 0.00267 0.00008 0.00238 2.83917 R8 2.66022 0.00119 -0.00186 0.00153 -0.00037 2.65985 R9 2.81271 -0.00048 0.00447 -0.00126 0.00358 2.81628 R10 2.63348 -0.00008 0.00176 0.00019 0.00205 2.63553 R11 2.05774 0.00000 0.00032 0.00003 0.00035 2.05809 R12 2.05868 -0.00015 -0.00004 -0.00004 -0.00009 2.05860 R13 2.10238 -0.00132 -0.00111 -0.00221 -0.00332 2.09907 R14 2.10075 -0.00011 0.00048 -0.00063 -0.00014 2.10060 R15 2.69459 0.00048 -0.00249 0.00124 -0.00162 2.69297 R16 2.12143 -0.00399 0.00123 -0.00832 -0.00709 2.11435 R17 2.09428 0.00241 -0.00126 0.00378 0.00252 2.09680 R18 3.42080 0.00594 -0.00047 0.00857 0.00849 3.42930 R19 3.18877 -0.00492 0.01997 -0.00545 0.01441 3.20318 R20 2.79735 -0.01299 0.00151 -0.00422 -0.00271 2.79464 A1 2.08948 0.00000 0.00030 -0.00018 0.00013 2.08961 A2 2.09850 -0.00013 -0.00078 -0.00016 -0.00094 2.09756 A3 2.09520 0.00013 0.00047 0.00034 0.00081 2.09601 A4 2.10673 0.00004 -0.00005 -0.00011 -0.00040 2.10633 A5 2.08796 -0.00011 -0.00061 0.00022 -0.00028 2.08768 A6 2.08850 0.00007 0.00066 -0.00011 0.00068 2.08917 A7 2.08844 0.00017 0.00001 0.00093 0.00119 2.08963 A8 2.06160 0.00029 0.00706 0.00069 0.00866 2.07026 A9 2.13314 -0.00047 -0.00707 -0.00162 -0.00986 2.12328 A10 2.08040 -0.00014 0.00027 -0.00065 -0.00046 2.07994 A11 2.14430 0.00065 0.00107 0.00285 0.00351 2.14781 A12 2.05831 -0.00052 -0.00131 -0.00222 -0.00304 2.05527 A13 2.10696 -0.00003 -0.00015 0.00019 -0.00009 2.10686 A14 2.08852 0.00019 0.00115 0.00007 0.00129 2.08981 A15 2.08769 -0.00017 -0.00101 -0.00026 -0.00121 2.08648 A16 2.09411 -0.00004 -0.00013 -0.00010 -0.00017 2.09394 A17 2.09341 0.00014 0.00095 0.00024 0.00116 2.09457 A18 2.09566 -0.00010 -0.00082 -0.00014 -0.00099 2.09468 A19 1.94962 0.00017 0.00091 0.00115 0.00239 1.95201 A20 1.95807 -0.00006 0.00127 0.00009 0.00197 1.96004 A21 1.96104 0.00008 -0.01722 -0.00259 -0.02172 1.93932 A22 1.89948 -0.00003 -0.00145 0.00064 -0.00102 1.89846 A23 1.90396 -0.00008 0.01060 -0.00008 0.01101 1.91497 A24 1.78389 -0.00010 0.00692 0.00081 0.00836 1.79224 A25 1.90405 0.00135 0.00183 0.00786 0.00980 1.91385 A26 1.92361 -0.00091 -0.00719 -0.00704 -0.01443 1.90918 A27 2.05180 -0.00123 -0.00413 -0.00339 -0.00782 2.04398 A28 1.82049 0.00032 0.00698 0.00682 0.01385 1.83434 A29 1.84178 0.00037 0.00383 0.00675 0.01070 1.85247 A30 1.90651 0.00035 0.00074 -0.00880 -0.00838 1.89812 A31 1.79782 -0.00029 -0.00651 -0.00189 -0.00927 1.78855 A32 1.82845 -0.00046 0.00039 -0.00464 -0.00434 1.82411 A33 1.92370 -0.00128 0.00487 -0.00562 -0.00058 1.92312 A34 2.08342 0.00095 -0.01795 0.00096 -0.01886 2.06457 D1 -0.00905 0.00006 0.00056 0.00003 0.00058 -0.00847 D2 3.13507 0.00006 -0.00104 -0.00131 -0.00237 3.13270 D3 3.13281 0.00004 0.00086 0.00136 0.00222 3.13502 D4 -0.00626 0.00004 -0.00074 0.00002 -0.00073 -0.00699 D5 0.01400 -0.00014 -0.00431 -0.00245 -0.00676 0.00723 D6 -3.12745 -0.00016 -0.00436 -0.00278 -0.00714 -3.13459 D7 -3.12786 -0.00012 -0.00461 -0.00378 -0.00840 -3.13626 D8 0.01388 -0.00014 -0.00467 -0.00410 -0.00877 0.00510 D9 -0.00945 0.00016 0.00673 0.00351 0.01027 0.00082 D10 3.13236 0.00026 0.00860 -0.00223 0.00630 3.13866 D11 3.12961 0.00015 0.00833 0.00485 0.01322 -3.14036 D12 -0.01176 0.00026 0.01020 -0.00089 0.00925 -0.00252 D13 0.02272 -0.00029 -0.01015 -0.00461 -0.01477 0.00795 D14 -3.09824 -0.00017 -0.01179 -0.00328 -0.01513 -3.11337 D15 -3.11910 -0.00041 -0.01211 0.00137 -0.01067 -3.12977 D16 0.04313 -0.00028 -0.01376 0.00270 -0.01103 0.03210 D17 1.61209 0.00001 0.05028 0.00830 0.05884 1.67094 D18 -0.52625 -0.00003 0.05058 0.00656 0.05696 -0.46930 D19 -2.52470 0.00009 0.05207 0.00714 0.05899 -2.46571 D20 -1.52928 0.00012 0.05221 0.00241 0.05479 -1.47449 D21 2.61556 0.00008 0.05250 0.00067 0.05290 2.66847 D22 0.61712 0.00020 0.05400 0.00125 0.05494 0.67205 D23 -0.01793 0.00022 0.00649 0.00225 0.00873 -0.00921 D24 3.13028 0.00019 0.00758 0.00243 0.01000 3.14028 D25 3.10404 0.00011 0.00809 0.00104 0.00914 3.11318 D26 -0.03093 0.00009 0.00917 0.00123 0.01041 -0.02052 D27 -2.40088 -0.00048 -0.01581 -0.01578 -0.03156 -2.43243 D28 1.89330 -0.00113 -0.02129 -0.02450 -0.04564 1.84766 D29 -0.30628 0.00024 -0.01213 -0.00289 -0.01497 -0.32125 D30 0.76110 -0.00036 -0.01745 -0.01448 -0.03194 0.72917 D31 -1.22790 -0.00100 -0.02294 -0.02320 -0.04602 -1.27392 D32 2.85570 0.00036 -0.01378 -0.00159 -0.01535 2.84035 D33 -0.00047 0.00000 0.00077 0.00131 0.00209 0.00162 D34 3.14099 0.00002 0.00082 0.00163 0.00246 -3.13974 D35 3.13451 0.00002 -0.00031 0.00112 0.00082 3.13534 D36 -0.00722 0.00004 -0.00025 0.00145 0.00120 -0.00602 D37 -1.00915 -0.00105 -0.06543 -0.00749 -0.07237 -1.08152 D38 1.16270 -0.00084 -0.06842 -0.00788 -0.07651 1.08619 D39 -3.11144 -0.00096 -0.06268 -0.00680 -0.06901 3.10273 D40 -0.02999 -0.00022 -0.00001 -0.00111 -0.00110 -0.03110 D41 1.98276 -0.00192 0.00289 -0.00983 -0.00702 1.97575 D42 2.09698 0.00104 0.00271 0.01223 0.01498 2.11197 D43 -2.17345 -0.00067 0.00562 0.00352 0.00907 -2.16437 D44 -2.23794 0.00174 0.01284 0.01947 0.03235 -2.20559 D45 -0.22518 0.00004 0.01575 0.01076 0.02644 -0.19874 D46 0.68947 0.00048 0.03868 0.00628 0.04438 0.73385 D47 -1.25365 0.00165 0.03945 0.01467 0.05398 -1.19967 Item Value Threshold Converged? Maximum Force 0.012989 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.131048 0.001800 NO RMS Displacement 0.026789 0.001200 NO Predicted change in Energy=-3.486658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170660 0.597332 -0.152041 2 6 0 -0.776025 0.580927 -0.147752 3 6 0 -0.046149 1.766161 0.035687 4 6 0 -0.726371 2.982290 0.217969 5 6 0 -2.133886 2.987108 0.222735 6 6 0 -2.850897 1.805166 0.038383 7 1 0 -2.728534 -0.325838 -0.301122 8 1 0 -0.247957 -0.362348 -0.287950 9 1 0 -2.670424 3.924208 0.364489 10 1 0 -3.940117 1.822279 0.042413 11 6 0 1.454557 1.694370 0.036004 12 1 0 1.879719 1.928823 -0.963044 13 1 0 1.829196 0.699105 0.359624 14 6 0 -0.027233 4.287928 0.383951 15 1 0 -0.542551 4.893368 1.171191 16 1 0 -0.127763 4.880744 -0.548586 17 16 0 1.724419 4.234046 0.855086 18 8 0 2.010226 2.570719 1.012750 19 8 0 2.441815 4.765633 -0.323805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394738 0.000000 3 C 2.432067 1.403976 0.000000 4 C 2.812633 2.429561 1.405311 0.000000 5 C 2.419264 2.787607 2.425766 1.407531 0.000000 6 C 1.399231 2.416299 2.805021 2.435464 1.394660 7 H 1.088895 2.158249 3.418346 3.901516 3.406412 8 H 2.153194 1.090082 2.162410 3.416349 3.877677 9 H 3.403625 3.876682 3.413516 2.165183 1.089093 10 H 2.160853 3.404203 3.894378 3.421201 2.156807 11 C 3.792236 2.499804 1.502423 2.539350 3.818765 12 H 4.340065 3.087799 2.175521 3.048982 4.316835 13 H 4.033735 2.656798 2.181849 3.429858 4.578178 14 C 4.301403 3.819065 2.545772 1.490313 2.481151 15 H 4.780963 4.515669 3.363808 2.143511 2.658146 16 H 4.762174 4.366846 3.169963 2.133088 2.864494 17 S 5.423250 4.539074 3.145916 2.824745 4.103808 18 O 4.767683 3.615139 2.414673 2.879241 4.239241 19 O 6.219257 5.281785 3.913570 3.675762 4.939523 6 7 8 9 10 6 C 0.000000 7 H 2.161346 0.000000 8 H 3.402927 2.480881 0.000000 9 H 2.151570 4.302244 4.966747 0.000000 10 H 1.089362 2.490051 4.302764 2.476683 0.000000 11 C 4.306881 4.657590 2.689533 4.700590 5.396194 12 H 4.837032 5.172778 3.198784 5.142733 5.907012 13 H 4.819735 4.718051 2.420868 5.536054 5.886181 14 C 3.775792 5.390101 4.703747 2.668170 4.637536 15 H 4.018545 5.846908 5.462456 2.473436 4.716904 16 H 4.149600 5.825268 5.250942 2.865972 4.923164 17 S 5.244043 6.477512 5.130657 4.432982 6.209995 18 O 5.016570 5.707202 3.923531 4.915349 6.075220 19 O 6.075224 7.256452 5.790712 5.226541 7.037507 11 12 13 14 15 11 C 0.000000 12 H 1.110778 0.000000 13 H 1.111592 1.806712 0.000000 14 C 3.007211 3.319073 4.040616 0.000000 15 H 3.938360 4.383022 4.886273 1.118864 0.000000 16 H 3.605339 3.593828 4.705385 1.109578 1.769136 17 S 2.682104 2.940029 3.571032 1.814706 2.381970 18 O 1.425058 2.081545 1.990549 2.737779 3.454919 19 O 3.246043 2.961768 4.168816 2.612531 3.340325 16 17 18 19 16 H 0.000000 17 S 2.412279 0.000000 18 O 3.513542 1.695051 0.000000 19 O 2.581958 1.478859 2.605819 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 -3.168218 0.489166 0.069494 2 6 0 -2.032367 1.295647 0.138247 3 6 0 -0.748328 0.728441 0.112329 4 6 0 -0.604368 -0.666095 0.015151 5 6 0 -1.756399 -1.470852 -0.064436 6 6 0 -3.028119 -0.898986 -0.036595 7 1 0 -4.160250 0.937316 0.096413 8 1 0 -2.143529 2.377503 0.212467 9 1 0 -1.655506 -2.552536 -0.141266 10 1 0 -3.912068 -1.532760 -0.097199 11 6 0 0.443031 1.640922 0.185224 12 1 0 0.823721 1.741355 1.223885 13 1 0 0.223186 2.654479 -0.214786 14 6 0 0.720411 -1.348731 0.016848 15 1 0 0.716877 -2.179085 -0.733056 16 1 0 0.877858 -1.844880 0.996751 17 16 0 2.174993 -0.332290 -0.362883 18 8 0 1.489870 1.187639 -0.668857 19 8 0 2.944625 -0.300366 0.899525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3579309 0.6900666 0.5678652 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 340.8210998693 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 0.001372 -0.000500 -0.000004 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776444736226E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-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 0.000235466 -0.000458652 -0.000111611 2 6 -0.000323483 -0.000386622 -0.000053796 3 6 -0.000936067 0.000001482 -0.000361467 4 6 0.002175534 0.000543841 -0.000074136 5 6 -0.001280169 -0.000363081 0.000083640 6 6 0.000072790 0.000758585 0.000183361 7 1 0.000217103 0.000174495 0.000104136 8 1 -0.000098184 0.000056074 -0.000014075 9 1 -0.000021252 -0.000184519 0.000015921 10 1 0.000182001 0.000066284 -0.000088947 11 6 0.000145599 -0.001036100 -0.001856352 12 1 -0.000263794 0.000269728 0.000785784 13 1 0.000424298 0.000551025 -0.000125091 14 6 -0.007439344 0.000105007 0.003758097 15 1 0.001724157 -0.001244165 -0.002814522 16 1 0.000119031 0.000614132 -0.002172316 17 16 0.011965373 -0.001231769 -0.005113780 18 8 -0.001154938 0.007553529 -0.000628287 19 8 -0.005744121 -0.005789276 0.008483440 ------------------------------------------------------------------- Cartesian Forces: Max 0.011965373 RMS 0.002871770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011630152 RMS 0.001567875 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 DE= -4.80D-04 DEPred=-3.49D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 4.6286D+00 6.8879D-01 Trust test= 1.38D+00 RLast= 2.30D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00474 0.01154 0.01419 0.01601 0.02154 Eigenvalues --- 0.02154 0.02155 0.02156 0.02157 0.02175 Eigenvalues --- 0.03476 0.04718 0.04943 0.06375 0.07461 Eigenvalues --- 0.08028 0.10575 0.11496 0.13259 0.13655 Eigenvalues --- 0.15850 0.16001 0.16007 0.16021 0.16212 Eigenvalues --- 0.18214 0.21170 0.22004 0.22649 0.24259 Eigenvalues --- 0.24605 0.29089 0.31785 0.33714 0.33724 Eigenvalues --- 0.33733 0.33815 0.35514 0.37070 0.37319 Eigenvalues --- 0.37864 0.41352 0.42247 0.43510 0.46026 Eigenvalues --- 0.46476 0.47912 0.56226 0.94864 1.63566 Eigenvalues --- 3.07009 RFO step: Lambda=-2.76330508D-04 EMin= 4.74398070D-03 Quartic linear search produced a step of 0.69529. Iteration 1 RMS(Cart)= 0.01832576 RMS(Int)= 0.00034434 Iteration 2 RMS(Cart)= 0.00031966 RMS(Int)= 0.00018754 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63567 -0.00031 0.00131 -0.00101 0.00032 2.63599 R2 2.64416 0.00040 -0.00059 0.00001 -0.00053 2.64364 R3 2.05771 -0.00027 0.00025 -0.00050 -0.00026 2.05745 R4 2.65313 0.00026 -0.00160 0.00046 -0.00119 2.65194 R5 2.05996 -0.00009 0.00016 -0.00023 -0.00006 2.05989 R6 2.65565 -0.00037 0.00056 0.00000 0.00050 2.65615 R7 2.83917 0.00059 0.00166 0.00160 0.00309 2.84225 R8 2.65985 0.00091 -0.00026 0.00099 0.00072 2.66056 R9 2.81628 -0.00098 0.00249 -0.00079 0.00187 2.81816 R10 2.63553 -0.00059 0.00142 -0.00127 0.00020 2.63573 R11 2.05809 -0.00015 0.00024 -0.00031 -0.00007 2.05802 R12 2.05860 -0.00018 -0.00006 -0.00031 -0.00037 2.05822 R13 2.09907 -0.00075 -0.00230 -0.00081 -0.00312 2.09595 R14 2.10060 -0.00039 -0.00010 -0.00069 -0.00079 2.09982 R15 2.69297 0.00123 -0.00113 0.00243 0.00111 2.69408 R16 2.11435 -0.00345 -0.00493 -0.00620 -0.01112 2.10322 R17 2.09680 0.00214 0.00175 0.00323 0.00498 2.10178 R18 3.42930 0.00506 0.00591 0.00971 0.01581 3.44511 R19 3.20318 -0.00708 0.01002 -0.01173 -0.00176 3.20143 R20 2.79464 -0.01163 -0.00188 -0.00465 -0.00653 2.78811 A1 2.08961 0.00004 0.00009 -0.00008 0.00001 2.08962 A2 2.09756 -0.00011 -0.00065 0.00006 -0.00059 2.09697 A3 2.09601 0.00007 0.00056 0.00002 0.00058 2.09659 A4 2.10633 -0.00011 -0.00028 -0.00013 -0.00052 2.10581 A5 2.08768 -0.00001 -0.00019 0.00007 -0.00007 2.08762 A6 2.08917 0.00012 0.00047 0.00006 0.00059 2.08976 A7 2.08963 0.00020 0.00083 0.00054 0.00147 2.09110 A8 2.07026 0.00034 0.00602 -0.00071 0.00571 2.07597 A9 2.12328 -0.00054 -0.00685 0.00016 -0.00721 2.11608 A10 2.07994 -0.00015 -0.00032 -0.00106 -0.00142 2.07852 A11 2.14781 -0.00019 0.00244 0.00186 0.00415 2.15195 A12 2.05527 0.00033 -0.00212 -0.00085 -0.00276 2.05251 A13 2.10686 -0.00010 -0.00007 0.00036 0.00023 2.10709 A14 2.08981 0.00016 0.00090 -0.00033 0.00060 2.09041 A15 2.08648 -0.00006 -0.00084 -0.00003 -0.00084 2.08564 A16 2.09394 0.00012 -0.00012 0.00036 0.00026 2.09420 A17 2.09457 0.00000 0.00080 -0.00037 0.00042 2.09499 A18 2.09468 -0.00012 -0.00069 0.00001 -0.00069 2.09399 A19 1.95201 0.00010 0.00166 0.00064 0.00247 1.95449 A20 1.96004 0.00020 0.00137 0.00116 0.00279 1.96283 A21 1.93932 0.00061 -0.01510 0.00035 -0.01566 1.92367 A22 1.89846 -0.00001 -0.00071 0.00120 0.00038 1.89884 A23 1.91497 -0.00051 0.00766 -0.00290 0.00494 1.91991 A24 1.79224 -0.00046 0.00581 -0.00062 0.00553 1.79777 A25 1.91385 0.00095 0.00682 0.00576 0.01264 1.92649 A26 1.90918 -0.00041 -0.01004 -0.00274 -0.01307 1.89611 A27 2.04398 -0.00058 -0.00544 -0.00267 -0.00836 2.03562 A28 1.83434 -0.00005 0.00963 0.00026 0.01001 1.84435 A29 1.85247 -0.00013 0.00744 0.00182 0.00934 1.86181 A30 1.89812 0.00028 -0.00583 -0.00200 -0.00825 1.88988 A31 1.78855 0.00013 -0.00644 -0.00037 -0.00719 1.78136 A32 1.82411 -0.00049 -0.00302 -0.00202 -0.00517 1.81894 A33 1.92312 -0.00156 -0.00040 -0.00450 -0.00491 1.91821 A34 2.06457 0.00055 -0.01311 0.00644 -0.00762 2.05695 D1 -0.00847 0.00004 0.00040 -0.00004 0.00035 -0.00812 D2 3.13270 0.00008 -0.00165 0.00007 -0.00160 3.13110 D3 3.13502 0.00001 0.00154 0.00046 0.00200 3.13702 D4 -0.00699 0.00005 -0.00051 0.00057 0.00005 -0.00694 D5 0.00723 -0.00006 -0.00470 0.00052 -0.00418 0.00305 D6 -3.13459 -0.00008 -0.00496 -0.00072 -0.00567 -3.14026 D7 -3.13626 -0.00003 -0.00584 0.00002 -0.00583 3.14110 D8 0.00510 -0.00005 -0.00610 -0.00122 -0.00732 -0.00222 D9 0.00082 0.00005 0.00714 -0.00126 0.00592 0.00673 D10 3.13866 0.00013 0.00438 -0.00380 0.00051 3.13916 D11 -3.14036 0.00001 0.00919 -0.00136 0.00787 -3.13249 D12 -0.00252 0.00009 0.00643 -0.00390 0.00246 -0.00006 D13 0.00795 -0.00012 -0.01027 0.00204 -0.00825 -0.00030 D14 -3.11337 0.00002 -0.01052 0.00440 -0.00616 -3.11953 D15 -3.12977 -0.00021 -0.00742 0.00466 -0.00274 -3.13251 D16 0.03210 -0.00006 -0.00767 0.00703 -0.00066 0.03144 D17 1.67094 0.00008 0.04091 -0.00439 0.03663 1.70756 D18 -0.46930 -0.00013 0.03960 -0.00729 0.03220 -0.43710 D19 -2.46571 -0.00006 0.04102 -0.00744 0.03344 -2.43227 D20 -1.47449 0.00016 0.03809 -0.00698 0.03116 -1.44333 D21 2.66847 -0.00005 0.03678 -0.00988 0.02673 2.69520 D22 0.67205 0.00002 0.03820 -0.01003 0.02797 0.70002 D23 -0.00921 0.00011 0.00607 -0.00157 0.00448 -0.00473 D24 3.14028 0.00007 0.00695 -0.00100 0.00594 -3.13697 D25 3.11318 -0.00003 0.00635 -0.00378 0.00259 3.11577 D26 -0.02052 -0.00008 0.00724 -0.00321 0.00405 -0.01647 D27 -2.43243 -0.00047 -0.02194 -0.00932 -0.03125 -2.46369 D28 1.84766 -0.00071 -0.03173 -0.01130 -0.04285 1.80482 D29 -0.32125 -0.00028 -0.01041 -0.00414 -0.01457 -0.33582 D30 0.72917 -0.00032 -0.02220 -0.00698 -0.02921 0.69996 D31 -1.27392 -0.00056 -0.03199 -0.00896 -0.04080 -1.31472 D32 2.84035 -0.00013 -0.01067 -0.00181 -0.01252 2.82783 D33 0.00162 -0.00002 0.00145 0.00029 0.00175 0.00338 D34 -3.13974 0.00000 0.00171 0.00154 0.00325 -3.13649 D35 3.13534 0.00002 0.00057 -0.00028 0.00031 3.13564 D36 -0.00602 0.00005 0.00083 0.00097 0.00180 -0.00423 D37 -1.08152 -0.00063 -0.05032 0.00542 -0.04472 -1.12623 D38 1.08619 -0.00044 -0.05320 0.00441 -0.04893 1.03726 D39 3.10273 -0.00090 -0.04798 0.00425 -0.04356 3.05917 D40 -0.03110 0.00030 -0.00077 0.00249 0.00180 -0.02929 D41 1.97575 -0.00154 -0.00488 -0.00332 -0.00816 1.96759 D42 2.11197 0.00105 0.01042 0.00969 0.02015 2.13212 D43 -2.16437 -0.00079 0.00631 0.00388 0.01019 -2.15418 D44 -2.20559 0.00106 0.02249 0.00997 0.03242 -2.17316 D45 -0.19874 -0.00078 0.01838 0.00416 0.02247 -0.17628 D46 0.73385 -0.00032 0.03086 -0.00266 0.02788 0.76173 D47 -1.19967 0.00076 0.03753 0.00149 0.03890 -1.16077 Item Value Threshold Converged? Maximum Force 0.011630 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.083534 0.001800 NO RMS Displacement 0.018399 0.001200 NO Predicted change in Energy=-2.479068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171351 0.595657 -0.144825 2 6 0 -0.776535 0.579696 -0.146108 3 6 0 -0.047258 1.765666 0.030014 4 6 0 -0.726075 2.982040 0.217848 5 6 0 -2.133960 2.986196 0.225206 6 6 0 -2.851079 1.803790 0.043462 7 1 0 -2.728901 -0.328722 -0.286442 8 1 0 -0.248815 -0.364197 -0.283153 9 1 0 -2.671240 3.923043 0.365524 10 1 0 -3.940090 1.821843 0.046607 11 6 0 1.455509 1.703615 0.025226 12 1 0 1.879034 1.973027 -0.963820 13 1 0 1.840048 0.703315 0.318894 14 6 0 -0.030414 4.290526 0.384903 15 1 0 -0.552232 4.912492 1.146206 16 1 0 -0.105595 4.857418 -0.569037 17 16 0 1.724297 4.226426 0.875291 18 8 0 1.987209 2.560289 1.033131 19 8 0 2.448813 4.739901 -0.302944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394908 0.000000 3 C 2.431308 1.403349 0.000000 4 C 2.813393 2.430281 1.405575 0.000000 5 C 2.419297 2.787780 2.425308 1.407910 0.000000 6 C 1.398953 2.416211 2.804112 2.436047 1.394766 7 H 1.088758 2.157927 3.417282 3.902149 3.406526 8 H 2.153277 1.090048 2.162178 3.417029 3.877800 9 H 3.403211 3.876809 3.413522 2.165864 1.089056 10 H 2.160698 3.404137 3.893273 3.421298 2.156322 11 C 3.796130 2.504909 1.504055 2.535899 3.816974 12 H 4.355860 3.108387 2.177454 3.033322 4.306322 13 H 4.039548 2.660454 2.184941 3.433335 4.584001 14 C 4.303055 3.822163 2.549735 1.491304 2.480259 15 H 4.787836 4.526976 3.376892 2.149120 2.657202 16 H 4.754988 4.350624 3.149793 2.126317 2.871682 17 S 5.422102 4.538288 3.147736 2.825783 4.104500 18 O 4.747734 3.598838 2.403482 2.864345 4.221158 19 O 6.208516 5.266381 3.897090 3.666226 4.935203 6 7 8 9 10 6 C 0.000000 7 H 2.161336 0.000000 8 H 3.402738 2.480342 0.000000 9 H 2.151116 4.301848 4.966826 0.000000 10 H 1.089166 2.490548 4.302677 2.475224 0.000000 11 C 4.307792 4.662276 2.697344 4.698056 5.396937 12 H 4.839135 5.195186 3.233213 5.125887 5.908132 13 H 4.826343 4.723011 2.421857 5.542613 5.893662 14 C 3.775790 5.391659 4.707488 2.666343 4.636207 15 H 4.020543 5.853264 5.475270 2.465496 4.715805 16 H 4.151804 5.818732 5.231396 2.886000 4.929208 17 S 5.243583 6.475335 5.129229 4.435386 6.209188 18 O 4.996075 5.685891 3.909607 4.899383 6.054041 19 O 6.068739 7.245684 5.773163 5.227719 7.032449 11 12 13 14 15 11 C 0.000000 12 H 1.109129 0.000000 13 H 1.111176 1.805282 0.000000 14 C 3.004903 3.291785 4.046118 0.000000 15 H 3.947723 4.359326 4.911683 1.112978 0.000000 16 H 3.568847 3.523396 4.672314 1.112214 1.773295 17 S 2.675712 2.912745 3.568654 1.823073 2.393045 18 O 1.425646 2.084320 1.995030 2.735822 3.463295 19 O 3.211445 2.901207 4.129323 2.611826 3.337079 16 17 18 19 16 H 0.000000 17 S 2.415106 0.000000 18 O 3.496223 1.694122 0.000000 19 O 2.570917 1.475404 2.597861 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 -3.165515 0.493930 0.059079 2 6 0 -2.028535 1.298554 0.134069 3 6 0 -0.746320 0.728348 0.120748 4 6 0 -0.602825 -0.666452 0.022849 5 6 0 -1.756537 -1.469122 -0.060097 6 6 0 -3.027342 -0.894640 -0.040168 7 1 0 -4.156426 0.944769 0.074363 8 1 0 -2.138196 2.380978 0.201437 9 1 0 -1.658344 -2.551360 -0.131958 10 1 0 -3.911692 -1.527566 -0.100270 11 6 0 0.453160 1.632285 0.200302 12 1 0 0.850459 1.705020 1.233274 13 1 0 0.238532 2.656392 -0.173666 14 6 0 0.719523 -1.355903 0.029341 15 1 0 0.717763 -2.204415 -0.690898 16 1 0 0.877442 -1.812470 1.031153 17 16 0 2.175797 -0.334250 -0.369516 18 8 0 1.473979 1.175304 -0.683759 19 8 0 2.937776 -0.280972 0.892769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3631204 0.6913143 0.5694749 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 341.0285050123 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= 0.999998 0.001719 -0.000206 0.000237 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779824637946E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 0.000327511 -0.000610753 -0.000017551 2 6 -0.000217598 -0.000448506 -0.000053848 3 6 0.000075708 0.000314459 -0.000509548 4 6 0.000845253 0.001226308 0.000835387 5 6 -0.001027333 -0.000456298 0.000035185 6 6 0.000079684 0.000909585 0.000051776 7 1 0.000142148 0.000160485 -0.000001517 8 1 -0.000048356 0.000109182 -0.000128953 9 1 0.000052387 -0.000160371 0.000137340 10 1 0.000072320 -0.000001090 0.000027918 11 6 -0.001798921 -0.001352418 -0.000947109 12 1 0.000037591 0.000360829 0.000294884 13 1 0.000377352 0.000765974 0.000061253 14 6 -0.003738613 -0.001826054 0.000074650 15 1 0.001061803 -0.000701863 -0.001592898 16 1 0.000084479 0.000978805 -0.000771697 17 16 0.007212219 -0.002091856 -0.003150924 18 8 0.000481968 0.007045024 -0.000515042 19 8 -0.004019603 -0.004221443 0.006170693 ------------------------------------------------------------------- Cartesian Forces: Max 0.007212219 RMS 0.001985466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008370857 RMS 0.001194338 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 DE= -3.38D-04 DEPred=-2.48D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 4.6286D+00 4.7011D-01 Trust test= 1.36D+00 RLast= 1.57D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.01151 0.01432 0.01582 0.02153 Eigenvalues --- 0.02154 0.02155 0.02156 0.02157 0.02187 Eigenvalues --- 0.03406 0.04682 0.05256 0.06424 0.07425 Eigenvalues --- 0.07959 0.10392 0.11648 0.13225 0.13658 Eigenvalues --- 0.15610 0.16001 0.16004 0.16019 0.16156 Eigenvalues --- 0.17969 0.20945 0.22004 0.22648 0.23711 Eigenvalues --- 0.24640 0.28832 0.31850 0.33584 0.33717 Eigenvalues --- 0.33735 0.33741 0.34122 0.37070 0.37419 Eigenvalues --- 0.37751 0.39165 0.42237 0.43493 0.45959 Eigenvalues --- 0.46469 0.47637 0.56214 0.81533 1.64042 Eigenvalues --- 2.92441 RFO step: Lambda=-1.62042590D-04 EMin= 5.24638838D-03 Quartic linear search produced a step of 0.67461. Iteration 1 RMS(Cart)= 0.01301250 RMS(Int)= 0.00014686 Iteration 2 RMS(Cart)= 0.00013382 RMS(Int)= 0.00006648 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63599 -0.00024 0.00022 -0.00013 0.00009 2.63608 R2 2.64364 0.00060 -0.00035 0.00116 0.00082 2.64446 R3 2.05745 -0.00021 -0.00017 -0.00019 -0.00037 2.05709 R4 2.65194 0.00022 -0.00080 0.00049 -0.00032 2.65163 R5 2.05989 -0.00010 -0.00004 -0.00014 -0.00018 2.05971 R6 2.65615 -0.00036 0.00034 -0.00084 -0.00052 2.65563 R7 2.84225 -0.00018 0.00208 -0.00209 -0.00005 2.84220 R8 2.66056 0.00060 0.00048 0.00106 0.00154 2.66211 R9 2.81816 -0.00134 0.00126 -0.00278 -0.00148 2.81667 R10 2.63573 -0.00049 0.00014 -0.00040 -0.00025 2.63547 R11 2.05802 -0.00015 -0.00005 -0.00011 -0.00016 2.05786 R12 2.05822 -0.00007 -0.00025 0.00008 -0.00017 2.05806 R13 2.09595 -0.00016 -0.00210 0.00023 -0.00187 2.09408 R14 2.09982 -0.00054 -0.00053 -0.00106 -0.00159 2.09823 R15 2.69408 0.00135 0.00075 0.00163 0.00232 2.69641 R16 2.10322 -0.00198 -0.00750 -0.00253 -0.01004 2.09319 R17 2.10178 0.00116 0.00336 0.00106 0.00442 2.10620 R18 3.44511 0.00282 0.01067 0.00444 0.01517 3.46027 R19 3.20143 -0.00661 -0.00118 -0.00944 -0.01063 3.19080 R20 2.78811 -0.00837 -0.00441 -0.00326 -0.00767 2.78044 A1 2.08962 0.00001 0.00001 -0.00019 -0.00019 2.08943 A2 2.09697 -0.00005 -0.00040 0.00023 -0.00017 2.09680 A3 2.09659 0.00004 0.00039 -0.00004 0.00035 2.09694 A4 2.10581 -0.00017 -0.00035 -0.00024 -0.00062 2.10519 A5 2.08762 0.00009 -0.00005 0.00044 0.00041 2.08802 A6 2.08976 0.00008 0.00040 -0.00020 0.00021 2.08997 A7 2.09110 0.00022 0.00099 0.00065 0.00166 2.09276 A8 2.07597 0.00017 0.00385 -0.00149 0.00245 2.07842 A9 2.11608 -0.00039 -0.00486 0.00082 -0.00419 2.11189 A10 2.07852 -0.00002 -0.00096 -0.00031 -0.00127 2.07725 A11 2.15195 -0.00087 0.00280 -0.00124 0.00150 2.15346 A12 2.05251 0.00088 -0.00186 0.00152 -0.00028 2.05222 A13 2.10709 -0.00015 0.00016 -0.00002 0.00012 2.10721 A14 2.09041 0.00010 0.00041 -0.00035 0.00006 2.09048 A15 2.08564 0.00005 -0.00057 0.00038 -0.00018 2.08546 A16 2.09420 0.00011 0.00018 0.00011 0.00029 2.09449 A17 2.09499 -0.00005 0.00029 -0.00033 -0.00005 2.09494 A18 2.09399 -0.00006 -0.00046 0.00023 -0.00024 2.09375 A19 1.95449 -0.00003 0.00167 0.00010 0.00182 1.95631 A20 1.96283 0.00031 0.00188 0.00100 0.00293 1.96576 A21 1.92367 0.00092 -0.01056 0.00396 -0.00687 1.91680 A22 1.89884 0.00004 0.00026 0.00123 0.00145 1.90029 A23 1.91991 -0.00059 0.00333 -0.00337 0.00000 1.91991 A24 1.79777 -0.00073 0.00373 -0.00330 0.00056 1.79833 A25 1.92649 0.00037 0.00853 0.00142 0.00998 1.93647 A26 1.89611 0.00013 -0.00882 0.00341 -0.00560 1.89051 A27 2.03562 0.00015 -0.00564 0.00042 -0.00538 2.03025 A28 1.84435 -0.00024 0.00675 -0.00239 0.00443 1.84878 A29 1.86181 -0.00049 0.00630 -0.00128 0.00505 1.86686 A30 1.88988 0.00003 -0.00556 -0.00202 -0.00780 1.88208 A31 1.78136 0.00033 -0.00485 0.00022 -0.00475 1.77661 A32 1.81894 -0.00043 -0.00349 -0.00087 -0.00447 1.81447 A33 1.91821 -0.00127 -0.00331 -0.00390 -0.00726 1.91095 A34 2.05695 -0.00009 -0.00514 0.00414 -0.00129 2.05566 D1 -0.00812 0.00003 0.00023 -0.00053 -0.00030 -0.00843 D2 3.13110 0.00008 -0.00108 -0.00013 -0.00123 3.12988 D3 3.13702 0.00000 0.00135 -0.00018 0.00116 3.13819 D4 -0.00694 0.00005 0.00003 0.00022 0.00024 -0.00670 D5 0.00305 0.00001 -0.00282 0.00191 -0.00091 0.00215 D6 -3.14026 0.00000 -0.00383 0.00249 -0.00134 3.14159 D7 3.14110 0.00005 -0.00393 0.00157 -0.00238 3.13872 D8 -0.00222 0.00004 -0.00494 0.00214 -0.00281 -0.00502 D9 0.00673 -0.00005 0.00399 -0.00288 0.00113 0.00786 D10 3.13916 0.00002 0.00034 -0.00606 -0.00576 3.13341 D11 -3.13249 -0.00010 0.00531 -0.00328 0.00205 -3.13044 D12 -0.00006 -0.00003 0.00166 -0.00645 -0.00483 -0.00489 D13 -0.00030 0.00002 -0.00556 0.00484 -0.00073 -0.00103 D14 -3.11953 0.00019 -0.00416 0.00593 0.00175 -3.11778 D15 -3.13251 -0.00005 -0.00185 0.00811 0.00625 -3.12626 D16 0.03144 0.00012 -0.00044 0.00919 0.00873 0.04017 D17 1.70756 0.00011 0.02471 -0.00569 0.01904 1.72660 D18 -0.43710 -0.00015 0.02172 -0.00812 0.01354 -0.42355 D19 -2.43227 0.00000 0.02256 -0.00711 0.01539 -2.41688 D20 -1.44333 0.00018 0.02102 -0.00891 0.01211 -1.43122 D21 2.69520 -0.00008 0.01803 -0.01135 0.00661 2.70181 D22 0.70002 0.00006 0.01887 -0.01033 0.00846 0.70848 D23 -0.00473 0.00002 0.00302 -0.00350 -0.00048 -0.00521 D24 -3.13697 -0.00003 0.00401 -0.00421 -0.00021 -3.13718 D25 3.11577 -0.00016 0.00175 -0.00455 -0.00279 3.11298 D26 -0.01647 -0.00021 0.00273 -0.00526 -0.00252 -0.01899 D27 -2.46369 -0.00039 -0.02108 -0.00745 -0.02854 -2.49223 D28 1.80482 -0.00038 -0.02890 -0.00731 -0.03613 1.76869 D29 -0.33582 -0.00063 -0.00983 -0.00770 -0.01755 -0.35336 D30 0.69996 -0.00021 -0.01971 -0.00636 -0.02608 0.67387 D31 -1.31472 -0.00021 -0.02753 -0.00622 -0.03368 -1.34840 D32 2.82783 -0.00046 -0.00845 -0.00661 -0.01509 2.81274 D33 0.00338 -0.00004 0.00118 0.00012 0.00131 0.00468 D34 -3.13649 -0.00003 0.00219 -0.00045 0.00174 -3.13476 D35 3.13564 0.00002 0.00021 0.00082 0.00103 3.13668 D36 -0.00423 0.00002 0.00121 0.00025 0.00146 -0.00276 D37 -1.12623 -0.00028 -0.03017 0.00880 -0.02136 -1.14759 D38 1.03726 -0.00009 -0.03301 0.00932 -0.02375 1.01351 D39 3.05917 -0.00068 -0.02939 0.00758 -0.02179 3.03738 D40 -0.02929 0.00056 0.00122 0.00633 0.00758 -0.02171 D41 1.96759 -0.00085 -0.00550 0.00185 -0.00360 1.96398 D42 2.13212 0.00076 0.01359 0.00746 0.02106 2.15317 D43 -2.15418 -0.00065 0.00687 0.00298 0.00987 -2.14431 D44 -2.17316 0.00025 0.02187 0.00313 0.02495 -2.14822 D45 -0.17628 -0.00115 0.01516 -0.00134 0.01376 -0.16252 D46 0.76173 -0.00080 0.01881 -0.00814 0.01055 0.77228 D47 -1.16077 -0.00001 0.02624 -0.00586 0.02030 -1.14048 Item Value Threshold Converged? Maximum Force 0.008371 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.049001 0.001800 NO RMS Displacement 0.013025 0.001200 NO Predicted change in Energy=-1.492322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171520 0.594425 -0.143119 2 6 0 -0.776658 0.580090 -0.150402 3 6 0 -0.048836 1.766991 0.024111 4 6 0 -0.726821 2.982599 0.217777 5 6 0 -2.135478 2.984720 0.231595 6 6 0 -2.851816 1.801974 0.050022 7 1 0 -2.728338 -0.330522 -0.282399 8 1 0 -0.248092 -0.362847 -0.289975 9 1 0 -2.673460 3.920357 0.376588 10 1 0 -3.940739 1.819095 0.056639 11 6 0 1.454113 1.710164 0.020966 12 1 0 1.879916 1.997513 -0.960918 13 1 0 1.844406 0.709645 0.302878 14 6 0 -0.033032 4.291616 0.381409 15 1 0 -0.557888 4.928427 1.120276 16 1 0 -0.086361 4.839864 -0.587513 17 16 0 1.724641 4.221079 0.889871 18 8 0 1.972568 2.558083 1.044789 19 8 0 2.454760 4.718747 -0.286611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394955 0.000000 3 C 2.430774 1.403180 0.000000 4 C 2.814387 2.431068 1.405301 0.000000 5 C 2.419757 2.788291 2.424869 1.408727 0.000000 6 C 1.399386 2.416496 2.803318 2.436723 1.394632 7 H 1.088564 2.157706 3.416612 3.902950 3.406832 8 H 2.153489 1.089951 2.162074 3.417455 3.878205 9 H 3.403507 3.877236 3.413191 2.166567 1.088973 10 H 2.160985 3.404323 3.892388 3.421838 2.155982 11 C 3.796974 2.506546 1.504026 2.532646 3.814973 12 H 4.364813 3.118238 2.177960 3.025689 4.303493 13 H 4.042258 2.663123 2.186334 3.432895 4.584814 14 C 4.303195 3.822464 2.549832 1.490518 2.480061 15 H 4.794116 4.535473 3.384581 2.151578 2.656414 16 H 4.750697 4.337425 3.133375 2.123232 2.882946 17 S 5.422154 4.538223 3.149176 2.827580 4.106388 18 O 4.737146 3.591543 2.398684 2.854972 4.209436 19 O 6.199443 5.252532 3.882964 3.659382 4.934133 6 7 8 9 10 6 C 0.000000 7 H 2.161779 0.000000 8 H 3.403150 2.480469 0.000000 9 H 2.150814 4.302005 4.967147 0.000000 10 H 1.089078 2.491127 4.303099 2.474604 0.000000 11 C 4.307006 4.663617 2.700289 4.695559 5.396070 12 H 4.842471 5.207317 3.248059 5.120496 5.911623 13 H 4.828211 4.725937 2.424925 5.543033 5.895712 14 C 3.775404 5.391612 4.707551 2.666405 4.635624 15 H 4.022717 5.859598 5.484739 2.458642 4.716243 16 H 4.157279 5.814295 5.213721 2.909994 4.939251 17 S 5.244175 6.474589 5.127971 4.438151 6.209696 18 O 4.983568 5.674856 3.904454 4.887521 6.040675 19 O 6.064704 7.235996 5.755695 5.232198 7.030520 11 12 13 14 15 11 C 0.000000 12 H 1.108140 0.000000 13 H 1.110334 1.804729 0.000000 14 C 3.000902 3.274770 4.044929 0.000000 15 H 3.951436 4.343329 4.923136 1.107667 0.000000 16 H 3.540950 3.476296 4.645359 1.114554 1.773901 17 S 2.670744 2.897201 3.562172 1.831098 2.400701 18 O 1.426876 2.084630 1.995891 2.732699 3.468060 19 O 3.185509 2.861861 4.097917 2.611091 3.331568 16 17 18 19 16 H 0.000000 17 S 2.417703 0.000000 18 O 3.479961 1.688498 0.000000 19 O 2.561739 1.471345 2.583332 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 -3.163608 0.499150 0.053459 2 6 0 -2.025119 1.301176 0.134063 3 6 0 -0.744686 0.727279 0.127203 4 6 0 -0.602464 -0.667347 0.028908 5 6 0 -1.758441 -1.467523 -0.060235 6 6 0 -3.027846 -0.890129 -0.045304 7 1 0 -4.153259 0.952448 0.062620 8 1 0 -2.132135 2.383862 0.199876 9 1 0 -1.662681 -2.549853 -0.132719 10 1 0 -3.913214 -1.521174 -0.108518 11 6 0 0.459384 1.625203 0.204946 12 1 0 0.867249 1.687194 1.233429 13 1 0 0.250659 2.652408 -0.161284 14 6 0 0.717102 -1.360283 0.044121 15 1 0 0.718898 -2.224052 -0.649295 16 1 0 0.878090 -1.784855 1.061987 17 16 0 2.176678 -0.336629 -0.373839 18 8 0 1.467201 1.162037 -0.692694 19 8 0 2.932002 -0.263921 0.886739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3702935 0.6920099 0.5706075 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 341.2215437023 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= 0.999998 0.001770 -0.000062 0.000354 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781862346021E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 0.000413053 -0.000347842 0.000057177 2 6 -0.000457494 -0.000439392 -0.000056415 3 6 0.000519613 0.000247085 -0.000296625 4 6 -0.000636299 0.001360233 0.001232752 5 6 -0.000608462 -0.000547893 -0.000025478 6 6 0.000277910 0.000715736 -0.000011481 7 1 0.000069425 0.000145865 -0.000068520 8 1 -0.000034803 0.000102987 -0.000163308 9 1 0.000098604 -0.000127017 0.000148971 10 1 0.000038294 -0.000046923 0.000076052 11 6 -0.002147034 -0.001211175 -0.000555174 12 1 0.000227854 0.000358899 -0.000124463 13 1 0.000355192 0.000517600 0.000115135 14 6 -0.000261859 -0.002369418 -0.002323668 15 1 0.000241010 0.000025526 -0.000324352 16 1 -0.000014893 0.000884152 0.000273836 17 16 0.002597615 -0.001987204 -0.001456048 18 8 0.001326977 0.004915740 0.000130583 19 8 -0.002004703 -0.002196958 0.003371027 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915740 RMS 0.001216420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004461716 RMS 0.000728023 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 20 21 DE= -2.04D-04 DEPred=-1.49D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.6286D+00 3.0260D-01 Trust test= 1.37D+00 RLast= 1.01D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.01084 0.01439 0.01560 0.02153 Eigenvalues --- 0.02154 0.02155 0.02156 0.02157 0.02184 Eigenvalues --- 0.03487 0.04659 0.05924 0.06456 0.07342 Eigenvalues --- 0.08052 0.10430 0.11865 0.13277 0.13845 Eigenvalues --- 0.15068 0.16000 0.16005 0.16018 0.16166 Eigenvalues --- 0.18261 0.20744 0.22006 0.22637 0.22787 Eigenvalues --- 0.24709 0.27637 0.30427 0.32455 0.33716 Eigenvalues --- 0.33728 0.33736 0.33858 0.37085 0.37314 Eigenvalues --- 0.37834 0.38621 0.42263 0.43669 0.45949 Eigenvalues --- 0.46523 0.47380 0.56238 0.66047 1.64630 Eigenvalues --- 2.85013 RFO step: Lambda=-8.83882389D-05 EMin= 5.32362803D-03 Quartic linear search produced a step of 0.61425. Iteration 1 RMS(Cart)= 0.01013202 RMS(Int)= 0.00005618 Iteration 2 RMS(Cart)= 0.00006656 RMS(Int)= 0.00001955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63608 -0.00039 0.00006 -0.00074 -0.00068 2.63541 R2 2.64446 0.00032 0.00050 0.00013 0.00064 2.64509 R3 2.05709 -0.00015 -0.00023 -0.00026 -0.00048 2.05661 R4 2.65163 0.00026 -0.00020 0.00052 0.00032 2.65195 R5 2.05971 -0.00009 -0.00011 -0.00015 -0.00027 2.05944 R6 2.65563 0.00003 -0.00032 0.00014 -0.00019 2.65544 R7 2.84220 -0.00013 -0.00003 -0.00024 -0.00027 2.84193 R8 2.66211 0.00010 0.00095 -0.00013 0.00081 2.66292 R9 2.81667 -0.00097 -0.00091 -0.00161 -0.00253 2.81414 R10 2.63547 -0.00051 -0.00016 -0.00086 -0.00101 2.63446 R11 2.05786 -0.00014 -0.00010 -0.00023 -0.00033 2.05753 R12 2.05806 -0.00004 -0.00010 -0.00007 -0.00017 2.05789 R13 2.09408 0.00029 -0.00115 0.00094 -0.00021 2.09387 R14 2.09823 -0.00031 -0.00098 -0.00031 -0.00129 2.09694 R15 2.69641 0.00139 0.00143 0.00125 0.00269 2.69909 R16 2.09319 -0.00032 -0.00616 0.00124 -0.00493 2.08826 R17 2.10620 0.00020 0.00272 -0.00059 0.00213 2.10833 R18 3.46027 0.00079 0.00932 0.00122 0.01054 3.47081 R19 3.19080 -0.00446 -0.00653 -0.00554 -0.01206 3.17874 R20 2.78044 -0.00443 -0.00471 -0.00143 -0.00614 2.77430 A1 2.08943 0.00005 -0.00011 0.00007 -0.00004 2.08939 A2 2.09680 -0.00002 -0.00011 0.00022 0.00011 2.09692 A3 2.09694 -0.00004 0.00022 -0.00029 -0.00008 2.09687 A4 2.10519 -0.00016 -0.00038 -0.00028 -0.00067 2.10452 A5 2.08802 0.00009 0.00025 0.00022 0.00047 2.08850 A6 2.08997 0.00007 0.00013 0.00006 0.00020 2.09016 A7 2.09276 0.00003 0.00102 0.00001 0.00103 2.09379 A8 2.07842 0.00015 0.00151 -0.00049 0.00105 2.07947 A9 2.11189 -0.00018 -0.00257 0.00049 -0.00213 2.10976 A10 2.07725 0.00004 -0.00078 0.00001 -0.00076 2.07649 A11 2.15346 -0.00105 0.00092 -0.00227 -0.00140 2.15205 A12 2.05222 0.00101 -0.00017 0.00223 0.00210 2.05433 A13 2.10721 -0.00013 0.00007 -0.00019 -0.00013 2.10709 A14 2.09048 0.00003 0.00004 -0.00028 -0.00023 2.09024 A15 2.08546 0.00010 -0.00011 0.00047 0.00036 2.08582 A16 2.09449 0.00017 0.00018 0.00038 0.00056 2.09504 A17 2.09494 -0.00012 -0.00003 -0.00053 -0.00056 2.09438 A18 2.09375 -0.00005 -0.00015 0.00015 0.00000 2.09375 A19 1.95631 -0.00006 0.00112 0.00004 0.00117 1.95747 A20 1.96576 0.00035 0.00180 0.00146 0.00326 1.96902 A21 1.91680 0.00071 -0.00422 0.00228 -0.00199 1.91480 A22 1.90029 0.00001 0.00089 0.00064 0.00152 1.90181 A23 1.91991 -0.00041 0.00000 -0.00249 -0.00248 1.91743 A24 1.79833 -0.00066 0.00034 -0.00222 -0.00184 1.79648 A25 1.93647 -0.00006 0.00613 -0.00160 0.00456 1.94103 A26 1.89051 0.00042 -0.00344 0.00540 0.00192 1.89243 A27 2.03025 0.00048 -0.00330 0.00075 -0.00264 2.02761 A28 1.84878 -0.00031 0.00272 -0.00469 -0.00197 1.84681 A29 1.86686 -0.00058 0.00310 -0.00336 -0.00022 1.86664 A30 1.88208 -0.00003 -0.00479 0.00298 -0.00184 1.88024 A31 1.77661 0.00051 -0.00292 0.00096 -0.00202 1.77459 A32 1.81447 -0.00024 -0.00275 0.00106 -0.00173 1.81273 A33 1.91095 -0.00075 -0.00446 -0.00180 -0.00628 1.90467 A34 2.05566 -0.00050 -0.00079 0.00178 0.00095 2.05661 D1 -0.00843 0.00002 -0.00019 -0.00055 -0.00075 -0.00917 D2 3.12988 0.00007 -0.00075 0.00061 -0.00015 3.12973 D3 3.13819 -0.00002 0.00072 -0.00100 -0.00028 3.13790 D4 -0.00670 0.00003 0.00015 0.00017 0.00031 -0.00638 D5 0.00215 0.00006 -0.00056 0.00275 0.00220 0.00435 D6 3.14159 0.00004 -0.00082 0.00240 0.00158 -3.14002 D7 3.13872 0.00009 -0.00146 0.00320 0.00173 3.14046 D8 -0.00502 0.00008 -0.00172 0.00284 0.00112 -0.00391 D9 0.00786 -0.00010 0.00069 -0.00373 -0.00303 0.00483 D10 3.13341 -0.00002 -0.00354 -0.00307 -0.00662 3.12678 D11 -3.13044 -0.00015 0.00126 -0.00489 -0.00363 -3.13406 D12 -0.00489 -0.00007 -0.00297 -0.00423 -0.00722 -0.01211 D13 -0.00103 0.00011 -0.00045 0.00573 0.00528 0.00425 D14 -3.11778 0.00027 0.00107 0.00710 0.00816 -3.10962 D15 -3.12626 0.00002 0.00384 0.00506 0.00890 -3.11736 D16 0.04017 0.00018 0.00536 0.00643 0.01179 0.05196 D17 1.72660 0.00012 0.01170 -0.00355 0.00815 1.73475 D18 -0.42355 -0.00012 0.00832 -0.00555 0.00276 -0.42080 D19 -2.41688 0.00005 0.00946 -0.00508 0.00436 -2.41251 D20 -1.43122 0.00021 0.00744 -0.00289 0.00455 -1.42666 D21 2.70181 -0.00003 0.00406 -0.00488 -0.00084 2.70097 D22 0.70848 0.00014 0.00520 -0.00442 0.00077 0.70925 D23 -0.00521 -0.00004 -0.00030 -0.00357 -0.00387 -0.00908 D24 -3.13718 -0.00007 -0.00013 -0.00368 -0.00380 -3.14098 D25 3.11298 -0.00021 -0.00172 -0.00492 -0.00664 3.10634 D26 -0.01899 -0.00025 -0.00155 -0.00503 -0.00657 -0.02556 D27 -2.49223 -0.00026 -0.01753 -0.00356 -0.02108 -2.51331 D28 1.76869 -0.00011 -0.02219 -0.00018 -0.02237 1.74631 D29 -0.35336 -0.00073 -0.01078 -0.00886 -0.01963 -0.37300 D30 0.67387 -0.00010 -0.01602 -0.00218 -0.01819 0.65568 D31 -1.34840 0.00006 -0.02068 0.00120 -0.01948 -1.36788 D32 2.81274 -0.00056 -0.00927 -0.00748 -0.01675 2.79599 D33 0.00468 -0.00005 0.00080 -0.00067 0.00013 0.00482 D34 -3.13476 -0.00003 0.00107 -0.00032 0.00075 -3.13400 D35 3.13668 -0.00002 0.00064 -0.00057 0.00007 3.13675 D36 -0.00276 0.00000 0.00090 -0.00021 0.00069 -0.00208 D37 -1.14759 -0.00004 -0.01312 0.00525 -0.00788 -1.15547 D38 1.01351 0.00009 -0.01459 0.00517 -0.00943 1.00407 D39 3.03738 -0.00042 -0.01339 0.00368 -0.00971 3.02767 D40 -0.02171 0.00059 0.00466 0.00829 0.01295 -0.00877 D41 1.96398 -0.00012 -0.00221 0.00704 0.00484 1.96882 D42 2.15317 0.00038 0.01293 0.00398 0.01691 2.17009 D43 -2.14431 -0.00033 0.00606 0.00274 0.00880 -2.13551 D44 -2.14822 -0.00027 0.01532 -0.00164 0.01367 -2.13455 D45 -0.16252 -0.00097 0.00845 -0.00288 0.00556 -0.15696 D46 0.77228 -0.00078 0.00648 -0.00751 -0.00107 0.77121 D47 -1.14048 -0.00048 0.01247 -0.00850 0.00392 -1.13656 Item Value Threshold Converged? Maximum Force 0.004462 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.045009 0.001800 NO RMS Displacement 0.010138 0.001200 NO Predicted change in Energy=-7.925178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171782 0.593662 -0.143810 2 6 0 -0.777299 0.580644 -0.156110 3 6 0 -0.050650 1.768170 0.020404 4 6 0 -0.728601 2.983137 0.217453 5 6 0 -2.137593 2.982916 0.239032 6 6 0 -2.852588 1.800016 0.057271 7 1 0 -2.728230 -0.330945 -0.284826 8 1 0 -0.248001 -0.360816 -0.301638 9 1 0 -2.675966 3.917142 0.390226 10 1 0 -3.941404 1.815311 0.069212 11 6 0 1.452260 1.714029 0.020681 12 1 0 1.881232 2.010240 -0.957054 13 1 0 1.846805 0.715170 0.299869 14 6 0 -0.034016 4.291212 0.372840 15 1 0 -0.560156 4.939834 1.096458 16 1 0 -0.073942 4.829892 -0.603364 17 16 0 1.723994 4.217451 0.899462 18 8 0 1.964555 2.559582 1.051519 19 8 0 2.462748 4.705372 -0.271643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394597 0.000000 3 C 2.430151 1.403351 0.000000 4 C 2.814760 2.431850 1.405201 0.000000 5 C 2.419973 2.788807 2.424610 1.409157 0.000000 6 C 1.399722 2.416448 2.802361 2.436546 1.394098 7 H 1.088309 2.157242 3.415974 3.903067 3.406604 8 H 2.153339 1.089809 2.162231 3.417961 3.878586 9 H 3.403662 3.877581 3.412789 2.166666 1.088799 10 H 2.160873 3.403929 3.891346 3.421680 2.155429 11 C 3.796835 2.507340 1.503885 2.530911 3.813764 12 H 4.369780 3.122987 2.178576 3.022784 4.304378 13 H 4.044830 2.666822 2.187978 3.432664 4.584953 14 C 4.302191 3.821070 2.547593 1.489179 2.480842 15 H 4.798418 4.540773 3.387763 2.151671 2.655751 16 H 4.749502 4.330226 3.124704 2.124341 2.894755 17 S 5.421931 4.538399 3.149775 2.829115 4.107566 18 O 4.733174 3.590590 2.398038 2.850992 4.203209 19 O 6.196884 5.246393 3.876805 3.659237 4.938702 6 7 8 9 10 6 C 0.000000 7 H 2.161825 0.000000 8 H 3.403217 2.480466 0.000000 9 H 2.150413 4.301705 4.967355 0.000000 10 H 1.088989 2.490693 4.302824 2.474283 0.000000 11 C 4.305863 4.663877 2.701807 4.693881 5.394834 12 H 4.845833 5.213461 3.253477 5.120496 5.915599 13 H 4.829083 4.729394 2.430590 5.542224 5.896345 14 C 3.774916 5.390329 4.705537 2.668356 4.635726 15 H 4.024129 5.864264 5.490811 2.453836 4.717066 16 H 4.163828 5.812138 5.202383 2.931017 4.949477 17 S 5.243890 6.474005 5.127566 4.439499 6.209374 18 O 4.976981 5.671261 3.905786 4.880032 6.033177 19 O 6.066472 7.232628 5.745896 5.240778 7.034330 11 12 13 14 15 11 C 0.000000 12 H 1.108028 0.000000 13 H 1.109653 1.805062 0.000000 14 C 2.995815 3.261844 4.041150 0.000000 15 H 3.951320 4.331259 4.927048 1.105059 0.000000 16 H 3.525242 3.449382 4.629907 1.115681 1.771408 17 S 2.667062 2.888452 3.555358 1.836674 2.403744 18 O 1.428298 2.084008 1.995170 2.730098 3.470127 19 O 3.170911 2.841071 4.077711 2.611651 3.326352 16 17 18 19 16 H 0.000000 17 S 2.422012 0.000000 18 O 3.471083 1.682118 0.000000 19 O 2.561316 1.468098 2.569702 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 -3.162677 0.503234 0.051241 2 6 0 -2.023388 1.303037 0.136310 3 6 0 -0.744089 0.726181 0.131004 4 6 0 -0.603489 -0.668565 0.033511 5 6 0 -1.761120 -1.466247 -0.063001 6 6 0 -3.028803 -0.886288 -0.051356 7 1 0 -4.151446 0.957861 0.059424 8 1 0 -2.128313 2.385608 0.204958 9 1 0 -1.667098 -2.548345 -0.138556 10 1 0 -3.915253 -1.515140 -0.119531 11 6 0 0.462850 1.620340 0.204825 12 1 0 0.877280 1.679021 1.230753 13 1 0 0.260120 2.647957 -0.161556 14 6 0 0.714413 -1.361417 0.060779 15 1 0 0.720025 -2.236692 -0.613771 16 1 0 0.878287 -1.767364 1.086984 17 16 0 2.176325 -0.339114 -0.376347 18 8 0 1.465738 1.151328 -0.697548 19 8 0 2.932138 -0.251169 0.879170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3777802 0.6920476 0.5710846 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 341.3423426227 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 0.001409 -0.000077 0.000333 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782947347356E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-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 0.000275687 -0.000203110 0.000071730 2 6 -0.000277095 -0.000274243 -0.000023463 3 6 0.000825267 0.000041873 -0.000151086 4 6 -0.001102340 0.001031082 0.001083170 5 6 -0.000209374 -0.000288350 -0.000019687 6 6 0.000135029 0.000374056 -0.000065852 7 1 -0.000014538 0.000052106 -0.000082787 8 1 0.000009271 0.000062217 -0.000109791 9 1 0.000073703 -0.000039539 0.000117792 10 1 -0.000034988 -0.000056418 0.000089688 11 6 -0.001933711 -0.000827878 -0.000472311 12 1 0.000212716 0.000221374 -0.000263295 13 1 0.000208277 0.000219245 0.000052806 14 6 0.001665488 -0.001830122 -0.002765628 15 1 -0.000266006 0.000468253 0.000399332 16 1 0.000071219 0.000402092 0.000744531 17 16 -0.000625744 -0.001251470 -0.000341546 18 8 0.001463856 0.002421756 0.000676602 19 8 -0.000476717 -0.000522923 0.001059796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002765628 RMS 0.000803424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001970511 RMS 0.000376827 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 DE= -1.09D-04 DEPred=-7.93D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 4.6286D+00 2.0129D-01 Trust test= 1.37D+00 RLast= 6.71D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00481 0.00997 0.01433 0.01543 0.02148 Eigenvalues --- 0.02154 0.02155 0.02156 0.02157 0.02160 Eigenvalues --- 0.03477 0.04459 0.05216 0.06438 0.07440 Eigenvalues --- 0.08098 0.10719 0.11370 0.13213 0.13534 Eigenvalues --- 0.15487 0.16000 0.16005 0.16018 0.16215 Eigenvalues --- 0.18768 0.21020 0.22001 0.22647 0.23296 Eigenvalues --- 0.24843 0.26287 0.29850 0.32801 0.33715 Eigenvalues --- 0.33726 0.33742 0.33838 0.37101 0.37219 Eigenvalues --- 0.37974 0.39742 0.42272 0.43705 0.46172 Eigenvalues --- 0.46557 0.46866 0.55993 0.58057 1.64131 Eigenvalues --- 2.84165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-2.76567904D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59877 -0.59877 Iteration 1 RMS(Cart)= 0.00860373 RMS(Int)= 0.00003586 Iteration 2 RMS(Cart)= 0.00004992 RMS(Int)= 0.00001571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63541 -0.00017 -0.00041 -0.00005 -0.00045 2.63495 R2 2.64509 0.00024 0.00038 0.00044 0.00083 2.64592 R3 2.05661 -0.00003 -0.00029 0.00004 -0.00025 2.05636 R4 2.65195 0.00018 0.00019 0.00021 0.00040 2.65235 R5 2.05944 -0.00003 -0.00016 -0.00005 -0.00021 2.05923 R6 2.65544 0.00029 -0.00011 0.00016 0.00002 2.65547 R7 2.84193 -0.00030 -0.00016 -0.00148 -0.00163 2.84030 R8 2.66292 -0.00005 0.00049 -0.00011 0.00037 2.66329 R9 2.81414 -0.00045 -0.00152 -0.00112 -0.00266 2.81148 R10 2.63446 -0.00017 -0.00060 -0.00004 -0.00064 2.63382 R11 2.05753 -0.00005 -0.00020 -0.00003 -0.00023 2.05730 R12 2.05789 0.00004 -0.00010 0.00014 0.00004 2.05793 R13 2.09387 0.00037 -0.00013 0.00088 0.00075 2.09462 R14 2.09694 -0.00011 -0.00077 -0.00010 -0.00087 2.09608 R15 2.69909 0.00128 0.00161 0.00059 0.00222 2.70131 R16 2.08826 0.00066 -0.00295 0.00272 -0.00023 2.08802 R17 2.10833 -0.00046 0.00128 -0.00161 -0.00034 2.10799 R18 3.47081 -0.00067 0.00631 -0.00218 0.00412 3.47493 R19 3.17874 -0.00197 -0.00722 -0.00105 -0.00825 3.17049 R20 2.77430 -0.00126 -0.00367 0.00021 -0.00347 2.77083 A1 2.08939 0.00005 -0.00002 0.00009 0.00007 2.08946 A2 2.09692 0.00001 0.00007 0.00019 0.00025 2.09717 A3 2.09687 -0.00006 -0.00004 -0.00028 -0.00032 2.09655 A4 2.10452 -0.00009 -0.00040 -0.00018 -0.00059 2.10393 A5 2.08850 0.00008 0.00028 0.00033 0.00061 2.08911 A6 2.09016 0.00001 0.00012 -0.00014 -0.00002 2.09014 A7 2.09379 -0.00004 0.00061 -0.00009 0.00052 2.09430 A8 2.07947 0.00007 0.00063 -0.00030 0.00036 2.07983 A9 2.10976 -0.00003 -0.00127 0.00039 -0.00093 2.10883 A10 2.07649 0.00007 -0.00046 0.00038 -0.00007 2.07642 A11 2.15205 -0.00084 -0.00084 -0.00277 -0.00367 2.14839 A12 2.05433 0.00076 0.00126 0.00239 0.00370 2.05802 A13 2.10709 -0.00010 -0.00008 -0.00034 -0.00044 2.10665 A14 2.09024 0.00000 -0.00014 -0.00012 -0.00025 2.08999 A15 2.08582 0.00010 0.00022 0.00046 0.00069 2.08651 A16 2.09504 0.00010 0.00033 0.00012 0.00046 2.09550 A17 2.09438 -0.00010 -0.00033 -0.00031 -0.00064 2.09374 A18 2.09375 -0.00001 0.00000 0.00019 0.00019 2.09394 A19 1.95747 -0.00008 0.00070 -0.00011 0.00058 1.95805 A20 1.96902 0.00023 0.00195 0.00042 0.00237 1.97139 A21 1.91480 0.00038 -0.00119 0.00239 0.00119 1.91599 A22 1.90181 -0.00001 0.00091 -0.00011 0.00079 1.90260 A23 1.91743 -0.00015 -0.00148 -0.00127 -0.00276 1.91467 A24 1.79648 -0.00040 -0.00110 -0.00147 -0.00257 1.79392 A25 1.94103 -0.00025 0.00273 -0.00299 -0.00025 1.94078 A26 1.89243 0.00043 0.00115 0.00556 0.00673 1.89916 A27 2.02761 0.00053 -0.00158 0.00143 -0.00023 2.02737 A28 1.84681 -0.00019 -0.00118 -0.00309 -0.00429 1.84253 A29 1.86664 -0.00047 -0.00013 -0.00290 -0.00300 1.86364 A30 1.88024 -0.00012 -0.00110 0.00160 0.00050 1.88074 A31 1.77459 0.00047 -0.00121 0.00120 -0.00006 1.77453 A32 1.81273 -0.00013 -0.00104 0.00074 -0.00030 1.81243 A33 1.90467 -0.00022 -0.00376 -0.00074 -0.00450 1.90017 A34 2.05661 -0.00063 0.00057 -0.00053 0.00003 2.05664 D1 -0.00917 0.00002 -0.00045 -0.00051 -0.00096 -0.01013 D2 3.12973 0.00005 -0.00009 -0.00010 -0.00020 3.12953 D3 3.13790 -0.00001 -0.00017 -0.00080 -0.00097 3.13693 D4 -0.00638 0.00001 0.00019 -0.00039 -0.00021 -0.00659 D5 0.00435 0.00005 0.00132 0.00186 0.00318 0.00752 D6 -3.14002 0.00005 0.00095 0.00274 0.00368 -3.13633 D7 3.14046 0.00008 0.00104 0.00215 0.00319 -3.13954 D8 -0.00391 0.00008 0.00067 0.00303 0.00369 -0.00021 D9 0.00483 -0.00009 -0.00181 -0.00236 -0.00418 0.00066 D10 3.12678 -0.00001 -0.00396 -0.00288 -0.00685 3.11993 D11 -3.13406 -0.00012 -0.00217 -0.00277 -0.00494 -3.13901 D12 -0.01211 -0.00003 -0.00432 -0.00329 -0.00762 -0.01973 D13 0.00425 0.00010 0.00316 0.00383 0.00699 0.01124 D14 -3.10962 0.00021 0.00489 0.00364 0.00852 -3.10110 D15 -3.11736 0.00001 0.00533 0.00437 0.00970 -3.10765 D16 0.05196 0.00012 0.00706 0.00417 0.01122 0.06319 D17 1.73475 0.00007 0.00488 -0.00053 0.00435 1.73910 D18 -0.42080 -0.00003 0.00165 -0.00062 0.00102 -0.41978 D19 -2.41251 0.00010 0.00261 -0.00054 0.00206 -2.41045 D20 -1.42666 0.00016 0.00273 -0.00106 0.00167 -1.42500 D21 2.70097 0.00006 -0.00050 -0.00115 -0.00166 2.69931 D22 0.70925 0.00018 0.00046 -0.00107 -0.00062 0.70863 D23 -0.00908 -0.00003 -0.00231 -0.00250 -0.00482 -0.01390 D24 -3.14098 -0.00006 -0.00228 -0.00325 -0.00553 3.13668 D25 3.10634 -0.00016 -0.00397 -0.00240 -0.00637 3.09997 D26 -0.02556 -0.00019 -0.00394 -0.00315 -0.00708 -0.03264 D27 -2.51331 -0.00016 -0.01262 -0.00234 -0.01494 -2.52824 D28 1.74631 -0.00005 -0.01339 -0.00022 -0.01361 1.73270 D29 -0.37300 -0.00059 -0.01176 -0.00765 -0.01939 -0.39238 D30 0.65568 -0.00004 -0.01089 -0.00250 -0.01338 0.64230 D31 -1.36788 0.00007 -0.01167 -0.00039 -0.01205 -1.37994 D32 2.79599 -0.00046 -0.01003 -0.00781 -0.01783 2.77816 D33 0.00482 -0.00004 0.00008 -0.00034 -0.00026 0.00456 D34 -3.13400 -0.00004 0.00045 -0.00122 -0.00076 -3.13477 D35 3.13675 -0.00002 0.00004 0.00040 0.00044 3.13719 D36 -0.00208 -0.00001 0.00041 -0.00048 -0.00006 -0.00214 D37 -1.15547 0.00009 -0.00472 0.00386 -0.00086 -1.15633 D38 1.00407 0.00015 -0.00565 0.00447 -0.00119 1.00289 D39 3.02767 -0.00014 -0.00582 0.00304 -0.00277 3.02489 D40 -0.00877 0.00043 0.00775 0.00772 0.01548 0.00671 D41 1.96882 0.00031 0.00290 0.00760 0.01049 1.97931 D42 2.17009 0.00010 0.01013 0.00244 0.01257 2.18266 D43 -2.13551 -0.00001 0.00527 0.00232 0.00758 -2.12793 D44 -2.13455 -0.00040 0.00818 -0.00176 0.00645 -2.12810 D45 -0.15696 -0.00051 0.00333 -0.00188 0.00146 -0.15550 D46 0.77121 -0.00056 -0.00064 -0.00720 -0.00784 0.76337 D47 -1.13656 -0.00055 0.00235 -0.00830 -0.00595 -1.14251 Item Value Threshold Converged? Maximum Force 0.001971 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.038774 0.001800 NO RMS Displacement 0.008608 0.001200 NO Predicted change in Energy=-4.247931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172040 0.592925 -0.144702 2 6 0 -0.777832 0.581189 -0.161435 3 6 0 -0.052271 1.769329 0.017087 4 6 0 -0.730823 2.983745 0.215535 5 6 0 -2.139865 2.981496 0.245069 6 6 0 -2.853548 1.798096 0.063995 7 1 0 -2.728301 -0.331273 -0.288090 8 1 0 -0.247649 -0.358752 -0.312611 9 1 0 -2.678354 3.914465 0.402590 10 1 0 -3.942321 1.811053 0.082726 11 6 0 1.449820 1.716653 0.021562 12 1 0 1.882131 2.017526 -0.953726 13 1 0 1.846823 0.719201 0.300471 14 6 0 -0.033150 4.289626 0.361795 15 1 0 -0.561181 4.946941 1.075940 16 1 0 -0.063088 4.825025 -0.616366 17 16 0 1.721508 4.214791 0.906736 18 8 0 1.960349 2.560849 1.056013 19 8 0 2.471158 4.699135 -0.256604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394358 0.000000 3 C 2.429717 1.403562 0.000000 4 C 2.814764 2.432405 1.405212 0.000000 5 C 2.420377 2.789597 2.424741 1.409353 0.000000 6 C 1.400159 2.416667 2.801817 2.436121 1.393759 7 H 1.088177 2.157071 3.415670 3.902935 3.406604 8 H 2.153407 1.089695 2.162314 3.418286 3.879270 9 H 3.404190 3.878253 3.412702 2.166589 1.088676 10 H 2.160892 3.403847 3.890828 3.421486 2.155259 11 C 3.795824 2.507030 1.503021 2.529496 3.812560 12 H 4.372678 3.125091 2.178529 3.021304 4.306135 13 H 4.045415 2.668561 2.188523 3.432147 4.584182 14 C 4.300812 3.818485 2.543833 1.487772 2.482554 15 H 4.800238 4.542888 3.387827 2.150165 2.654348 16 H 4.751927 4.327582 3.120682 2.127966 2.907520 17 S 5.420623 4.537704 3.149294 2.829693 4.107191 18 O 4.731921 3.591500 2.399273 2.850903 4.200753 19 O 6.199417 5.246187 3.876385 3.663081 4.946058 6 7 8 9 10 6 C 0.000000 7 H 2.161912 0.000000 8 H 3.403606 2.480925 0.000000 9 H 2.150432 4.301840 4.967919 0.000000 10 H 1.089012 2.490163 4.302899 2.474726 0.000000 11 C 4.304347 4.663323 2.701921 4.692268 5.393314 12 H 4.848768 5.216896 3.254795 5.122109 5.919553 13 H 4.828397 4.730926 2.434063 5.540521 5.895230 14 C 3.775056 5.388775 4.701941 2.671987 4.637113 15 H 4.024202 5.866560 5.493337 2.449863 4.717243 16 H 4.172751 5.813651 5.195947 2.950764 4.961976 17 S 5.242305 6.472643 5.126566 4.438823 6.207730 18 O 4.973881 5.670487 3.907999 4.876147 6.029178 19 O 6.072174 7.234665 5.742584 5.250497 7.041937 11 12 13 14 15 11 C 0.000000 12 H 1.108424 0.000000 13 H 1.109195 1.805521 0.000000 14 C 2.989172 3.249821 4.035591 0.000000 15 H 3.948492 4.320971 4.926827 1.104935 0.000000 16 H 3.515368 3.432162 4.620188 1.115503 1.768293 17 S 2.664215 2.883591 3.549988 1.838855 2.403193 18 O 1.429474 2.083356 1.993841 2.728488 3.471590 19 O 3.164760 2.832660 4.066941 2.611833 3.321469 16 17 18 19 16 H 0.000000 17 S 2.424254 0.000000 18 O 3.466646 1.677752 0.000000 19 O 2.562748 1.466262 2.560499 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 -3.162315 0.505937 0.049924 2 6 0 -2.022520 1.304128 0.139331 3 6 0 -0.743981 0.725076 0.134560 4 6 0 -0.604951 -0.669926 0.038323 5 6 0 -1.763378 -1.465796 -0.066149 6 6 0 -3.029768 -0.883774 -0.057680 7 1 0 -4.150630 0.961225 0.058556 8 1 0 -2.125756 2.386507 0.211681 9 1 0 -1.670185 -2.547531 -0.146021 10 1 0 -3.917144 -1.510579 -0.132694 11 6 0 0.464125 1.616547 0.204051 12 1 0 0.883047 1.674718 1.228611 13 1 0 0.265345 2.643882 -0.163894 14 6 0 0.712749 -1.359571 0.077338 15 1 0 0.720746 -2.243718 -0.585308 16 1 0 0.881349 -1.755274 1.106580 17 16 0 2.174516 -0.341319 -0.378498 18 8 0 1.465864 1.145021 -0.700149 19 8 0 2.936787 -0.243001 0.870182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3842809 0.6918086 0.5712078 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 341.4074790382 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 0.000917 -0.000144 0.000211 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783524360547E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 0.000115655 0.000039051 0.000056346 2 6 -0.000217832 -0.000109966 0.000008951 3 6 0.000557969 -0.000181357 0.000028715 4 6 -0.001073852 0.000519898 0.000649489 5 6 0.000094932 -0.000095679 -0.000008752 6 6 0.000098372 0.000014863 -0.000046996 7 1 -0.000044912 -0.000001828 -0.000058042 8 1 0.000016143 0.000010112 -0.000042013 9 1 0.000037882 0.000006661 0.000038430 10 1 -0.000034880 -0.000037443 0.000046679 11 6 -0.001035177 -0.000563743 -0.000641659 12 1 0.000137154 0.000062679 -0.000219054 13 1 0.000096093 -0.000069696 -0.000039360 14 6 0.002007467 -0.000657834 -0.001805804 15 1 -0.000396645 0.000597364 0.000524854 16 1 0.000081461 -0.000125869 0.000610307 17 16 -0.001961696 -0.000569252 0.000264151 18 8 0.001132993 0.000650073 0.000924455 19 8 0.000388875 0.000511967 -0.000290696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002007467 RMS 0.000598392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001184180 RMS 0.000251448 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 DE= -5.77D-05 DEPred=-4.25D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 4.6286D+00 1.6749D-01 Trust test= 1.36D+00 RLast= 5.58D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00430 0.00953 0.01419 0.01523 0.02098 Eigenvalues --- 0.02154 0.02155 0.02156 0.02157 0.02157 Eigenvalues --- 0.03342 0.03568 0.04752 0.06425 0.07473 Eigenvalues --- 0.07933 0.10575 0.11164 0.13140 0.13509 Eigenvalues --- 0.15664 0.16001 0.16005 0.16019 0.16197 Eigenvalues --- 0.18132 0.20772 0.22003 0.22645 0.24177 Eigenvalues --- 0.24570 0.28135 0.30324 0.32913 0.33714 Eigenvalues --- 0.33727 0.33739 0.33836 0.37074 0.37248 Eigenvalues --- 0.37910 0.40283 0.42266 0.43583 0.46014 Eigenvalues --- 0.46450 0.47359 0.55387 0.62250 1.62051 Eigenvalues --- 2.85624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-1.18489348D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12479 -1.66371 0.53892 Iteration 1 RMS(Cart)= 0.00842696 RMS(Int)= 0.00004099 Iteration 2 RMS(Cart)= 0.00005620 RMS(Int)= 0.00001154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63495 -0.00008 -0.00014 -0.00020 -0.00034 2.63462 R2 2.64592 0.00000 0.00059 -0.00045 0.00014 2.64606 R3 2.05636 0.00003 -0.00002 -0.00002 -0.00004 2.05632 R4 2.65235 0.00012 0.00027 -0.00004 0.00024 2.65259 R5 2.05923 0.00000 -0.00010 -0.00001 -0.00011 2.05912 R6 2.65547 0.00046 0.00013 0.00078 0.00090 2.65636 R7 2.84030 -0.00004 -0.00169 0.00104 -0.00066 2.83964 R8 2.66329 -0.00019 -0.00002 -0.00064 -0.00067 2.66262 R9 2.81148 0.00008 -0.00163 0.00022 -0.00141 2.81007 R10 2.63382 -0.00001 -0.00017 -0.00015 -0.00033 2.63350 R11 2.05730 -0.00001 -0.00008 -0.00010 -0.00018 2.05712 R12 2.05793 0.00004 0.00014 -0.00006 0.00008 2.05801 R13 2.09462 0.00026 0.00096 0.00012 0.00108 2.09569 R14 2.09608 0.00009 -0.00028 0.00016 -0.00012 2.09596 R15 2.70131 0.00118 0.00105 0.00075 0.00181 2.70312 R16 2.08802 0.00088 0.00239 0.00080 0.00320 2.09122 R17 2.10799 -0.00060 -0.00153 -0.00071 -0.00224 2.10575 R18 3.47493 -0.00113 -0.00104 0.00017 -0.00087 3.47406 R19 3.17049 -0.00007 -0.00278 0.00062 -0.00216 3.16833 R20 2.77083 0.00060 -0.00059 -0.00025 -0.00085 2.76999 A1 2.08946 0.00006 0.00010 0.00017 0.00027 2.08972 A2 2.09717 0.00001 0.00022 -0.00001 0.00022 2.09739 A3 2.09655 -0.00006 -0.00032 -0.00016 -0.00048 2.09606 A4 2.10393 -0.00002 -0.00031 -0.00016 -0.00047 2.10346 A5 2.08911 0.00003 0.00044 0.00002 0.00046 2.08957 A6 2.09014 -0.00001 -0.00013 0.00014 0.00002 2.09016 A7 2.09430 -0.00012 0.00003 -0.00021 -0.00018 2.09413 A8 2.07983 0.00008 -0.00016 0.00147 0.00132 2.08115 A9 2.10883 0.00004 0.00011 -0.00125 -0.00116 2.10767 A10 2.07642 0.00004 0.00034 0.00014 0.00047 2.07690 A11 2.14839 -0.00036 -0.00337 -0.00106 -0.00444 2.14395 A12 2.05802 0.00032 0.00302 0.00091 0.00394 2.06196 A13 2.10665 -0.00003 -0.00042 -0.00017 -0.00060 2.10605 A14 2.08999 -0.00003 -0.00015 0.00005 -0.00010 2.08989 A15 2.08651 0.00005 0.00058 0.00012 0.00070 2.08721 A16 2.09550 0.00007 0.00021 0.00023 0.00044 2.09594 A17 2.09374 -0.00007 -0.00042 -0.00016 -0.00058 2.09316 A18 2.09394 0.00000 0.00021 -0.00007 0.00014 2.09408 A19 1.95805 -0.00003 0.00003 0.00068 0.00071 1.95876 A20 1.97139 0.00012 0.00091 0.00088 0.00179 1.97318 A21 1.91599 -0.00004 0.00241 -0.00274 -0.00033 1.91566 A22 1.90260 -0.00006 0.00007 -0.00045 -0.00037 1.90223 A23 1.91467 0.00006 -0.00177 0.00053 -0.00124 1.91343 A24 1.79392 -0.00006 -0.00189 0.00111 -0.00078 1.79314 A25 1.94078 -0.00020 -0.00273 -0.00025 -0.00299 1.93779 A26 1.89916 0.00020 0.00653 0.00062 0.00715 1.90631 A27 2.02737 0.00032 0.00116 -0.00108 0.00003 2.02740 A28 1.84253 -0.00004 -0.00376 -0.00032 -0.00406 1.83847 A29 1.86364 -0.00025 -0.00325 -0.00020 -0.00344 1.86020 A30 1.88074 -0.00006 0.00156 0.00133 0.00285 1.88358 A31 1.77453 0.00037 0.00102 0.00012 0.00112 1.77565 A32 1.81243 -0.00003 0.00059 -0.00013 0.00048 1.81291 A33 1.90017 0.00011 -0.00168 -0.00051 -0.00220 1.89797 A34 2.05664 -0.00045 -0.00048 -0.00220 -0.00273 2.05391 D1 -0.01013 0.00001 -0.00068 -0.00034 -0.00101 -0.01115 D2 3.12953 0.00003 -0.00014 0.00019 0.00005 3.12958 D3 3.13693 -0.00001 -0.00094 -0.00071 -0.00165 3.13529 D4 -0.00659 0.00001 -0.00040 -0.00018 -0.00058 -0.00717 D5 0.00752 0.00002 0.00239 0.00056 0.00295 0.01048 D6 -3.13633 0.00002 0.00329 -0.00016 0.00314 -3.13320 D7 -3.13954 0.00005 0.00265 0.00094 0.00359 -3.13595 D8 -0.00021 0.00004 0.00355 0.00022 0.00377 0.00356 D9 0.00066 -0.00004 -0.00306 -0.00015 -0.00321 -0.00255 D10 3.11993 0.00004 -0.00414 0.00023 -0.00391 3.11602 D11 -3.13901 -0.00006 -0.00360 -0.00068 -0.00428 3.13990 D12 -0.01973 0.00002 -0.00468 -0.00030 -0.00498 -0.02471 D13 0.01124 0.00003 0.00502 0.00040 0.00543 0.01667 D14 -3.10110 0.00010 0.00518 0.00112 0.00629 -3.09481 D15 -3.10765 -0.00005 0.00612 -0.00002 0.00610 -3.10155 D16 0.06319 0.00001 0.00627 0.00070 0.00697 0.07015 D17 1.73910 0.00003 0.00050 0.00763 0.00813 1.74724 D18 -0.41978 0.00003 -0.00034 0.00702 0.00668 -0.41309 D19 -2.41045 0.00005 -0.00003 0.00684 0.00680 -2.40365 D20 -1.42500 0.00011 -0.00058 0.00803 0.00744 -1.41756 D21 2.69931 0.00011 -0.00142 0.00741 0.00599 2.70530 D22 0.70863 0.00014 -0.00111 0.00724 0.00611 0.71474 D23 -0.01390 0.00000 -0.00334 -0.00018 -0.00352 -0.01741 D24 3.13668 -0.00001 -0.00416 0.00031 -0.00386 3.13282 D25 3.09997 -0.00007 -0.00359 -0.00089 -0.00448 3.09549 D26 -0.03264 -0.00008 -0.00442 -0.00041 -0.00482 -0.03747 D27 -2.52824 -0.00009 -0.00544 -0.00717 -0.01261 -2.54085 D28 1.73270 -0.00005 -0.00326 -0.00701 -0.01023 1.72247 D29 -0.39238 -0.00036 -0.01123 -0.00848 -0.01970 -0.41209 D30 0.64230 -0.00002 -0.00525 -0.00645 -0.01170 0.63061 D31 -1.37994 0.00002 -0.00306 -0.00629 -0.00932 -1.38926 D32 2.77816 -0.00029 -0.01103 -0.00776 -0.01879 2.75937 D33 0.00456 -0.00003 -0.00036 -0.00030 -0.00067 0.00389 D34 -3.13477 -0.00002 -0.00127 0.00042 -0.00085 -3.13562 D35 3.13719 -0.00002 0.00046 -0.00079 -0.00033 3.13686 D36 -0.00214 -0.00001 -0.00044 -0.00007 -0.00051 -0.00265 D37 -1.15633 0.00014 0.00328 -0.00642 -0.00313 -1.15946 D38 1.00289 0.00011 0.00375 -0.00703 -0.00329 0.99960 D39 3.02489 0.00004 0.00212 -0.00675 -0.00463 3.02026 D40 0.00671 0.00023 0.01044 0.00744 0.01791 0.02462 D41 1.97931 0.00046 0.00920 0.00688 0.01609 1.99540 D42 2.18266 -0.00001 0.00502 0.00618 0.01123 2.19389 D43 -2.12793 0.00023 0.00378 0.00563 0.00941 -2.11852 D44 -2.12810 -0.00021 -0.00011 0.00634 0.00625 -2.12185 D45 -0.15550 0.00003 -0.00136 0.00578 0.00443 -0.15107 D46 0.76337 -0.00025 -0.00825 -0.00053 -0.00876 0.75461 D47 -1.14251 -0.00041 -0.00881 -0.00026 -0.00904 -1.15155 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.037202 0.001800 NO RMS Displacement 0.008430 0.001200 NO Predicted change in Energy=-1.844509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172713 0.592108 -0.143110 2 6 0 -0.778732 0.580859 -0.163741 3 6 0 -0.053571 1.769442 0.014446 4 6 0 -0.733047 2.983944 0.212581 5 6 0 -2.141578 2.980572 0.248777 6 6 0 -2.854379 1.796449 0.070320 7 1 0 -2.729281 -0.331692 -0.287705 8 1 0 -0.248267 -0.358253 -0.318625 9 1 0 -2.679893 3.912949 0.409709 10 1 0 -3.943098 1.807616 0.094874 11 6 0 1.448248 1.719201 0.020133 12 1 0 1.882044 2.028087 -0.952634 13 1 0 1.848433 0.721482 0.293233 14 6 0 -0.031041 4.287617 0.349932 15 1 0 -0.563020 4.952528 1.056694 16 1 0 -0.051918 4.820440 -0.628519 17 16 0 1.716554 4.211537 0.915461 18 8 0 1.956250 2.558551 1.061075 19 8 0 2.480375 4.698582 -0.236917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394179 0.000000 3 C 2.429342 1.403688 0.000000 4 C 2.814255 2.432801 1.405688 0.000000 5 C 2.420600 2.790366 2.425184 1.408999 0.000000 6 C 1.400235 2.416765 2.801495 2.435248 1.393586 7 H 1.088155 2.157025 3.415477 3.902393 3.406509 8 H 2.153482 1.089638 2.162390 3.418694 3.879990 9 H 3.404531 3.878929 3.412978 2.166130 1.088582 10 H 2.160639 3.403679 3.890545 3.420822 2.155223 11 C 3.795833 2.507803 1.502671 2.528766 3.811848 12 H 4.377033 3.129944 2.179162 3.018293 4.305827 13 H 4.046819 2.670317 2.189421 3.433552 4.585373 14 C 4.299609 3.816145 2.540524 1.487025 2.484545 15 H 4.800407 4.543951 3.387898 2.148665 2.652015 16 H 4.755227 4.326468 3.118011 2.131690 2.919150 17 S 5.417309 4.535742 3.147856 2.828705 4.104256 18 O 4.729196 3.590483 2.399480 2.851880 4.198824 19 O 6.206703 5.251931 3.881227 3.669893 4.954786 6 7 8 9 10 6 C 0.000000 7 H 2.161669 0.000000 8 H 3.403797 2.481349 0.000000 9 H 2.150629 4.301837 4.968545 0.000000 10 H 1.089053 2.489248 4.302760 2.475325 0.000000 11 C 4.303613 4.663977 2.703468 4.691039 5.392589 12 H 4.851164 5.222548 3.261106 5.120542 5.922682 13 H 4.829253 4.733089 2.436462 5.541188 5.895834 14 C 3.775625 5.387495 4.698751 2.675887 4.638928 15 H 4.022947 5.867119 5.494995 2.445499 4.715983 16 H 4.181708 5.816261 5.191670 2.967779 4.974101 17 S 5.238353 6.469466 5.125082 4.435503 6.203536 18 O 4.970367 5.668061 3.907840 4.873653 6.024927 19 O 6.080820 7.242013 5.746629 5.259630 7.051863 11 12 13 14 15 11 C 0.000000 12 H 1.108993 0.000000 13 H 1.109132 1.805694 0.000000 14 C 2.982251 3.234509 4.031495 0.000000 15 H 3.946398 4.309071 4.929475 1.106626 0.000000 16 H 3.505556 3.412109 4.611118 1.114317 1.765960 17 S 2.661830 2.878302 3.547541 1.838395 2.401139 18 O 1.430431 2.083728 1.993998 2.728501 3.475322 19 O 3.163553 2.828745 4.061740 2.611607 3.316650 16 17 18 19 16 H 0.000000 17 S 2.425310 0.000000 18 O 3.464622 1.676610 0.000000 19 O 2.565289 1.465814 2.557190 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 -3.162177 0.506869 0.046951 2 6 0 -2.022625 1.304570 0.140922 3 6 0 -0.744349 0.724615 0.138596 4 6 0 -0.606310 -0.671081 0.044078 5 6 0 -1.764294 -1.465963 -0.067783 6 6 0 -3.029937 -0.882683 -0.064017 7 1 0 -4.150546 0.961995 0.055191 8 1 0 -2.125377 2.386755 0.215943 9 1 0 -1.671100 -2.547428 -0.149992 10 1 0 -3.917701 -1.508199 -0.145512 11 6 0 0.465165 1.613606 0.207799 12 1 0 0.888815 1.666691 1.231307 13 1 0 0.268939 2.643042 -0.155424 14 6 0 0.712537 -1.356194 0.094143 15 1 0 0.721288 -2.248958 -0.559705 16 1 0 0.885781 -1.743743 1.124432 17 16 0 2.170844 -0.343019 -0.381793 18 8 0 1.463805 1.143139 -0.701877 19 8 0 2.945987 -0.238675 0.857915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3892286 0.6915695 0.5711805 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 341.4274187297 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 0.000439 -0.000283 0.000046 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783891148827E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 -0.000088461 0.000085502 0.000016433 2 6 0.000085434 0.000093835 0.000027168 3 6 0.000230970 -0.000249701 0.000014531 4 6 -0.000385108 -0.000022808 0.000162588 5 6 0.000188698 0.000121511 0.000024480 6 6 -0.000067634 -0.000198577 -0.000034537 7 1 -0.000036281 -0.000046527 -0.000006514 8 1 0.000021055 -0.000019497 0.000025337 9 1 -0.000019319 0.000036194 -0.000012597 10 1 -0.000036731 -0.000002276 0.000009465 11 6 -0.000468694 -0.000500920 -0.000700198 12 1 0.000002659 -0.000067913 -0.000028819 13 1 -0.000044971 -0.000103694 -0.000081930 14 6 0.001150513 0.000316295 -0.000168207 15 1 -0.000158361 0.000407835 0.000148956 16 1 0.000097391 -0.000428466 0.000091157 17 16 -0.001765566 -0.000222096 0.000541544 18 8 0.000707520 -0.000022394 0.000635774 19 8 0.000586887 0.000823697 -0.000664631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765566 RMS 0.000399790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001102023 RMS 0.000215455 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 DE= -3.67D-05 DEPred=-1.84D-05 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 4.6286D+00 1.6704D-01 Trust test= 1.99D+00 RLast= 5.57D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00335 0.00932 0.01441 0.01503 0.01968 Eigenvalues --- 0.02154 0.02155 0.02156 0.02157 0.02157 Eigenvalues --- 0.02458 0.03695 0.04866 0.06433 0.07379 Eigenvalues --- 0.07908 0.10438 0.11723 0.13149 0.13577 Eigenvalues --- 0.15481 0.16001 0.16004 0.16018 0.16152 Eigenvalues --- 0.17800 0.20650 0.22004 0.22643 0.23464 Eigenvalues --- 0.24633 0.28173 0.31414 0.32940 0.33715 Eigenvalues --- 0.33730 0.33734 0.33922 0.37024 0.37386 Eigenvalues --- 0.37602 0.38775 0.42270 0.43379 0.45759 Eigenvalues --- 0.46533 0.47691 0.55808 0.71406 1.55574 Eigenvalues --- 2.86604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-7.57447278D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73683 -0.74169 -0.03747 0.04233 Iteration 1 RMS(Cart)= 0.01022339 RMS(Int)= 0.00006109 Iteration 2 RMS(Cart)= 0.00007697 RMS(Int)= 0.00002048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63462 0.00012 -0.00022 0.00029 0.00008 2.63470 R2 2.64606 -0.00005 0.00007 0.00008 0.00017 2.64623 R3 2.05632 0.00006 -0.00001 0.00010 0.00009 2.05641 R4 2.65259 -0.00005 0.00016 -0.00030 -0.00014 2.65245 R5 2.05912 0.00002 -0.00007 0.00001 -0.00005 2.05906 R6 2.65636 0.00029 0.00067 0.00023 0.00088 2.65725 R7 2.83964 -0.00010 -0.00047 -0.00070 -0.00116 2.83847 R8 2.66262 -0.00006 -0.00053 -0.00001 -0.00054 2.66208 R9 2.81007 0.00033 -0.00092 0.00012 -0.00082 2.80925 R10 2.63350 0.00019 -0.00020 0.00036 0.00017 2.63366 R11 2.05712 0.00004 -0.00012 0.00006 -0.00005 2.05707 R12 2.05801 0.00004 0.00006 0.00008 0.00015 2.05816 R13 2.09569 0.00001 0.00080 -0.00019 0.00060 2.09630 R14 2.09596 0.00006 -0.00003 -0.00017 -0.00020 2.09575 R15 2.70312 0.00097 0.00121 0.00096 0.00219 2.70531 R16 2.09122 0.00042 0.00256 0.00009 0.00265 2.09387 R17 2.10575 -0.00029 -0.00174 -0.00027 -0.00201 2.10374 R18 3.47406 -0.00087 -0.00111 -0.00005 -0.00117 3.47290 R19 3.16833 0.00066 -0.00104 -0.00010 -0.00113 3.16720 R20 2.76999 0.00110 -0.00035 -0.00017 -0.00051 2.76947 A1 2.08972 0.00001 0.00020 0.00006 0.00026 2.08998 A2 2.09739 0.00000 0.00015 -0.00005 0.00010 2.09749 A3 2.09606 -0.00001 -0.00035 -0.00001 -0.00036 2.09570 A4 2.10346 0.00004 -0.00032 -0.00005 -0.00038 2.10308 A5 2.08957 -0.00001 0.00032 0.00012 0.00044 2.09001 A6 2.09016 -0.00003 0.00000 -0.00007 -0.00006 2.09010 A7 2.09413 -0.00004 -0.00018 0.00006 -0.00011 2.09401 A8 2.08115 0.00002 0.00093 0.00070 0.00167 2.08282 A9 2.10767 0.00002 -0.00076 -0.00079 -0.00160 2.10607 A10 2.07690 -0.00002 0.00038 0.00011 0.00050 2.07739 A11 2.14395 0.00008 -0.00319 -0.00095 -0.00420 2.13974 A12 2.06196 -0.00006 0.00280 0.00085 0.00370 2.06567 A13 2.10605 0.00002 -0.00043 -0.00013 -0.00058 2.10547 A14 2.08989 -0.00001 -0.00006 0.00013 0.00008 2.08997 A15 2.08721 -0.00001 0.00050 0.00000 0.00051 2.08772 A16 2.09594 -0.00001 0.00030 -0.00004 0.00026 2.09620 A17 2.09316 0.00001 -0.00040 0.00005 -0.00035 2.09281 A18 2.09408 0.00001 0.00010 -0.00001 0.00009 2.09417 A19 1.95876 -0.00001 0.00047 0.00050 0.00097 1.95974 A20 1.97318 0.00002 0.00117 0.00011 0.00129 1.97447 A21 1.91566 -0.00022 -0.00016 -0.00106 -0.00124 1.91443 A22 1.90223 -0.00004 -0.00034 -0.00035 -0.00070 1.90153 A23 1.91343 0.00012 -0.00080 0.00028 -0.00052 1.91291 A24 1.79314 0.00015 -0.00048 0.00052 0.00005 1.79319 A25 1.93779 -0.00002 -0.00240 0.00033 -0.00206 1.93573 A26 1.90631 -0.00007 0.00515 0.00028 0.00546 1.91177 A27 2.02740 0.00010 0.00013 -0.00067 -0.00065 2.02675 A28 1.83847 0.00006 -0.00289 0.00060 -0.00228 1.83618 A29 1.86020 -0.00009 -0.00251 0.00036 -0.00212 1.85808 A30 1.88358 0.00002 0.00217 -0.00080 0.00136 1.88495 A31 1.77565 0.00012 0.00091 0.00017 0.00101 1.77665 A32 1.81291 -0.00001 0.00043 -0.00091 -0.00046 1.81245 A33 1.89797 0.00022 -0.00133 -0.00034 -0.00167 1.89630 A34 2.05391 -0.00009 -0.00205 -0.00050 -0.00261 2.05130 D1 -0.01115 0.00001 -0.00071 -0.00007 -0.00078 -0.01193 D2 3.12958 0.00002 0.00005 -0.00066 -0.00061 3.12897 D3 3.13529 0.00000 -0.00120 0.00019 -0.00101 3.13428 D4 -0.00717 0.00001 -0.00044 -0.00040 -0.00084 -0.00801 D5 0.01048 -0.00002 0.00207 -0.00028 0.00178 0.01226 D6 -3.13320 -0.00001 0.00223 0.00036 0.00259 -3.13061 D7 -3.13595 0.00000 0.00255 -0.00055 0.00201 -3.13395 D8 0.00356 0.00001 0.00271 0.00010 0.00281 0.00637 D9 -0.00255 0.00002 -0.00222 0.00053 -0.00169 -0.00424 D10 3.11602 0.00007 -0.00257 -0.00136 -0.00393 3.11209 D11 3.13990 0.00001 -0.00297 0.00111 -0.00186 3.13805 D12 -0.02471 0.00007 -0.00332 -0.00077 -0.00410 -0.02881 D13 0.01667 -0.00005 0.00374 -0.00061 0.00313 0.01980 D14 -3.09481 -0.00005 0.00425 -0.00104 0.00320 -3.09161 D15 -3.10155 -0.00010 0.00407 0.00128 0.00536 -3.09619 D16 0.07015 -0.00010 0.00458 0.00085 0.00543 0.07558 D17 1.74724 -0.00002 0.00563 0.00635 0.01197 1.75921 D18 -0.41309 0.00003 0.00480 0.00634 0.01114 -0.40195 D19 -2.40365 -0.00003 0.00482 0.00630 0.01110 -2.39255 D20 -1.41756 0.00003 0.00528 0.00446 0.00974 -1.40782 D21 2.70530 0.00008 0.00446 0.00445 0.00890 2.71420 D22 0.71474 0.00002 0.00447 0.00441 0.00886 0.72360 D23 -0.01741 0.00005 -0.00241 0.00026 -0.00214 -0.01956 D24 3.13282 0.00002 -0.00266 -0.00007 -0.00273 3.13009 D25 3.09549 0.00004 -0.00299 0.00064 -0.00234 3.09315 D26 -0.03747 0.00002 -0.00324 0.00031 -0.00293 -0.04039 D27 -2.54085 -0.00007 -0.00832 -0.00792 -0.01623 -2.55708 D28 1.72247 -0.00009 -0.00653 -0.00901 -0.01551 1.70695 D29 -0.41209 -0.00013 -0.01359 -0.00768 -0.02125 -0.43334 D30 0.63061 -0.00006 -0.00778 -0.00833 -0.01611 0.61450 D31 -1.38926 -0.00009 -0.00599 -0.00942 -0.01540 -1.40466 D32 2.75937 -0.00013 -0.01305 -0.00809 -0.02113 2.73824 D33 0.00389 -0.00001 -0.00049 0.00019 -0.00031 0.00359 D34 -3.13562 -0.00002 -0.00065 -0.00046 -0.00111 -3.13673 D35 3.13686 0.00001 -0.00025 0.00052 0.00027 3.13713 D36 -0.00265 0.00000 -0.00041 -0.00013 -0.00053 -0.00318 D37 -1.15946 0.00014 -0.00197 -0.00218 -0.00414 -1.16360 D38 0.99960 0.00006 -0.00202 -0.00207 -0.00409 0.99551 D39 3.02026 0.00014 -0.00299 -0.00209 -0.00508 3.01518 D40 0.02462 0.00008 0.01257 0.00804 0.02064 0.04526 D41 1.99540 0.00036 0.01160 0.00744 0.01904 2.01444 D42 2.19389 0.00006 0.00750 0.00829 0.01581 2.20969 D43 -2.11852 0.00033 0.00652 0.00769 0.01421 -2.10431 D44 -2.12185 0.00009 0.00399 0.00879 0.01281 -2.10905 D45 -0.15107 0.00037 0.00302 0.00818 0.01121 -0.13987 D46 0.75461 -0.00011 -0.00637 -0.00388 -0.01025 0.74435 D47 -1.15155 -0.00023 -0.00680 -0.00283 -0.00961 -1.16116 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.048964 0.001800 NO RMS Displacement 0.010227 0.001200 NO Predicted change in Energy=-1.613367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.173562 0.590951 -0.139798 2 6 0 -0.779615 0.580329 -0.165364 3 6 0 -0.054856 1.769470 0.010134 4 6 0 -0.735032 2.984082 0.208502 5 6 0 -2.143081 2.979865 0.251475 6 6 0 -2.855356 1.794756 0.076808 7 1 0 -2.730357 -0.332950 -0.283224 8 1 0 -0.248877 -0.358284 -0.322121 9 1 0 -2.681230 3.911823 0.415176 10 1 0 -3.944011 1.804379 0.107518 11 6 0 1.446444 1.722233 0.016052 12 1 0 1.881179 2.041435 -0.953324 13 1 0 1.849820 0.723514 0.280222 14 6 0 -0.028624 4.285642 0.338433 15 1 0 -0.566103 4.959507 1.034673 16 1 0 -0.036009 4.812733 -0.642103 17 16 0 1.710267 4.207267 0.927959 18 8 0 1.951047 2.554393 1.065972 19 8 0 2.489319 4.700876 -0.211006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394222 0.000000 3 C 2.429054 1.403614 0.000000 4 C 2.813850 2.433061 1.406154 0.000000 5 C 2.420936 2.791158 2.425693 1.408711 0.000000 6 C 1.400323 2.417060 2.801408 2.434669 1.393674 7 H 1.088203 2.157166 3.415338 3.902027 3.406690 8 H 2.153764 1.089610 2.162261 3.418964 3.880755 9 H 3.404983 3.879692 3.413440 2.165896 1.088553 10 H 2.160570 3.403845 3.890531 3.420445 2.155421 11 C 3.795857 2.508424 1.502054 2.527476 3.810742 12 H 4.382539 3.136165 2.179552 3.013799 4.304284 13 H 4.047418 2.670764 2.189695 3.434643 4.586416 14 C 4.298861 3.814072 2.537634 1.486592 2.486674 15 H 4.800790 4.545643 3.389305 2.147883 2.649385 16 H 4.758664 4.323594 3.112429 2.134508 2.932174 17 S 5.413129 4.533160 3.146572 2.827240 4.100298 18 O 4.724550 3.587426 2.398862 2.852176 4.195988 19 O 6.216028 5.259935 3.887784 3.676929 4.963356 6 7 8 9 10 6 C 0.000000 7 H 2.161568 0.000000 8 H 3.404182 2.481914 0.000000 9 H 2.150997 4.302124 4.969281 0.000000 10 H 1.089131 2.488736 4.302989 2.476003 0.000000 11 C 4.302840 4.664655 2.704999 4.689487 5.391857 12 H 4.853533 5.230009 3.270199 5.117296 5.925742 13 H 4.829867 4.734090 2.436726 5.542016 5.896319 14 C 3.776689 5.386763 4.695837 2.679916 4.641147 15 H 4.021671 5.867789 5.497310 2.440323 4.714309 16 H 4.192104 5.819480 5.185278 2.987753 4.988447 17 S 5.233506 6.465267 5.123006 4.431194 6.198214 18 O 4.965582 5.663269 3.905144 4.870743 6.019374 19 O 6.090478 7.251871 5.753708 5.267759 7.062499 11 12 13 14 15 11 C 0.000000 12 H 1.109313 0.000000 13 H 1.109025 1.805418 0.000000 14 C 2.975033 3.217522 4.027493 0.000000 15 H 3.945615 4.296099 4.934523 1.108029 0.000000 16 H 3.490276 3.384163 4.596601 1.113252 1.764687 17 S 2.660183 2.873894 3.546205 1.837777 2.399815 18 O 1.431589 2.084602 1.994935 2.728669 3.481608 19 O 3.164089 2.827278 4.058284 2.610429 3.309715 16 17 18 19 16 H 0.000000 17 S 2.425111 0.000000 18 O 3.459192 1.676012 0.000000 19 O 2.564300 1.465542 2.554957 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 -3.162165 0.506925 0.041423 2 6 0 -2.023076 1.304628 0.141430 3 6 0 -0.745060 0.724285 0.144685 4 6 0 -0.607215 -0.672005 0.051730 5 6 0 -1.764256 -1.466600 -0.068030 6 6 0 -3.029656 -0.882577 -0.070961 7 1 0 -4.150705 0.961843 0.046253 8 1 0 -2.125765 2.386754 0.216979 9 1 0 -1.670607 -2.547889 -0.151640 10 1 0 -3.917346 -1.507365 -0.159567 11 6 0 0.465517 1.610691 0.215067 12 1 0 0.894277 1.656799 1.237131 13 1 0 0.270910 2.642903 -0.140746 14 6 0 0.713239 -1.352226 0.112209 15 1 0 0.722501 -2.255515 -0.529437 16 1 0 0.892424 -1.726120 1.145372 17 16 0 2.166473 -0.344040 -0.386886 18 8 0 1.459966 1.142701 -0.702268 19 8 0 2.957131 -0.235889 0.842332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3941481 0.6913900 0.5711539 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 341.4458565610 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 0.000303 -0.000352 -0.000088 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784139586182E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198912 0.000174920 -0.000015163 2 6 0.000156574 0.000176608 0.000035103 3 6 -0.000216741 -0.000213294 0.000079704 4 6 0.000066136 -0.000343647 -0.000164910 5 6 0.000260875 0.000181349 0.000031551 6 6 -0.000060375 -0.000312906 0.000009750 7 1 -0.000006679 -0.000045608 0.000028854 8 1 0.000000402 -0.000043130 0.000048619 9 1 -0.000041751 0.000028630 -0.000061187 10 1 -0.000000292 0.000028398 -0.000036811 11 6 0.000169290 -0.000404346 -0.000602552 12 1 -0.000067349 -0.000124238 0.000109584 13 1 -0.000097786 -0.000109729 -0.000060704 14 6 0.000305542 0.000923861 0.001068356 15 1 0.000065762 0.000232199 -0.000212813 16 1 0.000020388 -0.000571004 -0.000369013 17 16 -0.001451991 -0.000053649 0.000827963 18 8 0.000334533 -0.000575745 0.000183139 19 8 0.000762371 0.001051330 -0.000899471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451991 RMS 0.000411056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458395 RMS 0.000245618 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -2.48D-05 DEPred=-1.61D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 4.6286D+00 2.0391D-01 Trust test= 1.54D+00 RLast= 6.80D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00237 0.00883 0.01431 0.01468 0.01730 Eigenvalues --- 0.02154 0.02155 0.02156 0.02157 0.02159 Eigenvalues --- 0.02246 0.03887 0.05326 0.06439 0.07256 Eigenvalues --- 0.08070 0.10515 0.12662 0.13283 0.13876 Eigenvalues --- 0.14970 0.16000 0.16005 0.16020 0.16204 Eigenvalues --- 0.18184 0.20457 0.22005 0.22582 0.22694 Eigenvalues --- 0.24752 0.28036 0.30536 0.32479 0.33715 Eigenvalues --- 0.33728 0.33741 0.33867 0.37028 0.37286 Eigenvalues --- 0.37914 0.38573 0.42282 0.43435 0.45707 Eigenvalues --- 0.46555 0.47586 0.56176 0.74789 1.51881 Eigenvalues --- 2.86025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-9.36899102D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10090 -0.90271 -0.60265 0.50057 -0.09612 Iteration 1 RMS(Cart)= 0.01538086 RMS(Int)= 0.00014122 Iteration 2 RMS(Cart)= 0.00017311 RMS(Int)= 0.00004049 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63470 0.00013 0.00014 0.00008 0.00023 2.63493 R2 2.64623 -0.00018 -0.00006 -0.00016 -0.00021 2.64602 R3 2.05641 0.00004 0.00015 0.00001 0.00016 2.05656 R4 2.65245 -0.00011 -0.00024 -0.00008 -0.00033 2.65212 R5 2.05906 0.00003 -0.00002 0.00003 0.00001 2.05907 R6 2.65725 0.00014 0.00112 0.00025 0.00134 2.65859 R7 2.83847 0.00010 -0.00078 0.00009 -0.00068 2.83780 R8 2.66208 -0.00008 -0.00080 -0.00032 -0.00113 2.66095 R9 2.80925 0.00040 -0.00035 -0.00024 -0.00061 2.80864 R10 2.63366 0.00017 0.00028 0.00009 0.00037 2.63403 R11 2.05707 0.00004 -0.00003 -0.00002 -0.00005 2.05702 R12 2.05816 0.00000 0.00014 -0.00001 0.00013 2.05829 R13 2.09630 -0.00016 0.00056 -0.00019 0.00036 2.09666 R14 2.09575 0.00005 -0.00002 -0.00016 -0.00018 2.09557 R15 2.70531 0.00057 0.00213 0.00123 0.00339 2.70870 R16 2.09387 -0.00002 0.00317 0.00001 0.00318 2.09705 R17 2.10374 0.00005 -0.00232 0.00002 -0.00230 2.10144 R18 3.47290 -0.00047 -0.00211 -0.00004 -0.00217 3.47072 R19 3.16720 0.00114 0.00051 -0.00111 -0.00058 3.16662 R20 2.76947 0.00146 0.00008 -0.00001 0.00007 2.76954 A1 2.08998 -0.00001 0.00031 0.00005 0.00036 2.09034 A2 2.09749 -0.00001 0.00007 -0.00008 -0.00002 2.09747 A3 2.09570 0.00002 -0.00037 0.00003 -0.00034 2.09536 A4 2.10308 0.00005 -0.00033 -0.00007 -0.00042 2.10266 A5 2.09001 -0.00004 0.00037 -0.00005 0.00033 2.09033 A6 2.09010 -0.00001 -0.00004 0.00012 0.00009 2.09019 A7 2.09401 -0.00001 -0.00027 -0.00006 -0.00032 2.09369 A8 2.08282 0.00003 0.00205 0.00061 0.00275 2.08557 A9 2.10607 -0.00002 -0.00182 -0.00056 -0.00248 2.10360 A10 2.07739 -0.00006 0.00060 0.00011 0.00073 2.07813 A11 2.13974 0.00042 -0.00416 -0.00076 -0.00506 2.13469 A12 2.06567 -0.00035 0.00357 0.00064 0.00432 2.06998 A13 2.10547 0.00007 -0.00060 -0.00008 -0.00070 2.10477 A14 2.08997 -0.00001 0.00014 0.00009 0.00025 2.09022 A15 2.08772 -0.00006 0.00046 -0.00002 0.00045 2.08817 A16 2.09620 -0.00003 0.00024 0.00006 0.00031 2.09651 A17 2.09281 0.00004 -0.00029 0.00004 -0.00026 2.09255 A18 2.09417 -0.00001 0.00005 -0.00009 -0.00005 2.09412 A19 1.95974 0.00002 0.00109 0.00068 0.00177 1.96150 A20 1.97447 0.00000 0.00113 0.00043 0.00159 1.97606 A21 1.91443 -0.00035 -0.00210 -0.00082 -0.00297 1.91146 A22 1.90153 -0.00003 -0.00102 0.00004 -0.00098 1.90055 A23 1.91291 0.00013 0.00006 -0.00033 -0.00026 1.91265 A24 1.79319 0.00025 0.00077 -0.00010 0.00070 1.79389 A25 1.93573 0.00012 -0.00232 0.00049 -0.00180 1.93393 A26 1.91177 -0.00028 0.00489 -0.00002 0.00493 1.91670 A27 2.02675 -0.00009 -0.00088 -0.00081 -0.00188 2.02487 A28 1.83618 0.00010 -0.00177 -0.00025 -0.00204 1.83415 A29 1.85808 0.00004 -0.00182 0.00026 -0.00150 1.85658 A30 1.88495 0.00014 0.00169 0.00039 0.00213 1.88707 A31 1.77665 -0.00007 0.00116 0.00069 0.00167 1.77832 A32 1.81245 0.00006 -0.00045 -0.00057 -0.00101 1.81144 A33 1.89630 0.00027 -0.00105 0.00043 -0.00060 1.89570 A34 2.05130 0.00023 -0.00333 0.00124 -0.00219 2.04911 D1 -0.01193 0.00001 -0.00075 -0.00010 -0.00085 -0.01278 D2 3.12897 0.00002 -0.00060 0.00018 -0.00042 3.12855 D3 3.13428 0.00000 -0.00107 -0.00020 -0.00127 3.13301 D4 -0.00801 0.00001 -0.00092 0.00008 -0.00084 -0.00885 D5 0.01226 -0.00004 0.00147 0.00009 0.00156 0.01382 D6 -3.13061 -0.00004 0.00213 -0.00032 0.00182 -3.12879 D7 -3.13395 -0.00003 0.00180 0.00019 0.00198 -3.13196 D8 0.00637 -0.00003 0.00245 -0.00022 0.00224 0.00861 D9 -0.00424 0.00006 -0.00110 0.00012 -0.00097 -0.00521 D10 3.11209 0.00010 -0.00297 0.00002 -0.00296 3.10913 D11 3.13805 0.00005 -0.00124 -0.00016 -0.00140 3.13665 D12 -0.02881 0.00008 -0.00311 -0.00026 -0.00338 -0.03219 D13 0.01980 -0.00010 0.00220 -0.00013 0.00208 0.02188 D14 -3.09161 -0.00012 0.00211 0.00032 0.00242 -3.08920 D15 -3.09619 -0.00013 0.00404 -0.00004 0.00400 -3.09218 D16 0.07558 -0.00016 0.00395 0.00041 0.00434 0.07992 D17 1.75921 -0.00003 0.01382 0.00396 0.01779 1.77700 D18 -0.40195 -0.00001 0.01344 0.00304 0.01647 -0.38549 D19 -2.39255 -0.00010 0.01315 0.00342 0.01655 -2.37600 D20 -1.40782 0.00000 0.01196 0.00387 0.01583 -1.39200 D21 2.71420 0.00003 0.01158 0.00294 0.01450 2.72870 D22 0.72360 -0.00007 0.01129 0.00333 0.01458 0.73819 D23 -0.01956 0.00006 -0.00148 0.00012 -0.00137 -0.02093 D24 3.13009 0.00005 -0.00190 0.00049 -0.00142 3.12867 D25 3.09315 0.00010 -0.00153 -0.00034 -0.00186 3.09129 D26 -0.04039 0.00009 -0.00194 0.00003 -0.00191 -0.04230 D27 -2.55708 -0.00005 -0.01634 -0.00843 -0.02474 -2.58182 D28 1.70695 -0.00007 -0.01575 -0.00839 -0.02415 1.68281 D29 -0.43334 0.00003 -0.02134 -0.00830 -0.02960 -0.46294 D30 0.61450 -0.00008 -0.01639 -0.00798 -0.02434 0.59016 D31 -1.40466 -0.00010 -0.01580 -0.00794 -0.02375 -1.42841 D32 2.73824 0.00000 -0.02139 -0.00784 -0.02921 2.70903 D33 0.00359 0.00001 -0.00035 -0.00010 -0.00045 0.00314 D34 -3.13673 0.00000 -0.00101 0.00031 -0.00070 -3.13743 D35 3.13713 0.00002 0.00006 -0.00047 -0.00040 3.13673 D36 -0.00318 0.00001 -0.00059 -0.00006 -0.00065 -0.00383 D37 -1.16360 0.00015 -0.00558 0.00103 -0.00452 -1.16812 D38 0.99551 0.00003 -0.00558 0.00112 -0.00446 0.99105 D39 3.01518 0.00018 -0.00632 0.00097 -0.00534 3.00984 D40 0.04526 0.00001 0.02125 0.01050 0.03177 0.07703 D41 2.01444 0.00030 0.02037 0.01102 0.03138 2.04582 D42 2.20969 0.00013 0.01617 0.01078 0.02696 2.23665 D43 -2.10431 0.00042 0.01529 0.01130 0.02657 -2.07774 D44 -2.10905 0.00033 0.01404 0.01080 0.02488 -2.08417 D45 -0.13987 0.00062 0.01316 0.01132 0.02449 -0.11538 D46 0.74435 -0.00001 -0.00996 -0.00727 -0.01726 0.72709 D47 -1.16116 -0.00014 -0.00959 -0.00708 -0.01666 -1.17781 Item Value Threshold Converged? Maximum Force 0.001458 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.079089 0.001800 NO RMS Displacement 0.015394 0.001200 NO Predicted change in Energy=-1.840379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.175207 0.589321 -0.133430 2 6 0 -0.781275 0.578936 -0.165765 3 6 0 -0.056511 1.768637 0.004437 4 6 0 -0.737237 2.983707 0.203138 5 6 0 -2.144412 2.979099 0.254304 6 6 0 -2.856550 1.792808 0.085630 7 1 0 -2.732556 -0.334794 -0.273932 8 1 0 -0.250808 -0.359578 -0.324058 9 1 0 -2.682136 3.910988 0.419615 10 1 0 -3.945069 1.801314 0.123209 11 6 0 1.444574 1.725895 0.007624 12 1 0 1.878865 2.060410 -0.956998 13 1 0 1.852944 0.725670 0.257630 14 6 0 -0.025138 4.282685 0.323794 15 1 0 -0.571087 4.969912 1.002851 16 1 0 -0.012465 4.798622 -0.661226 17 16 0 1.700245 4.200607 0.947905 18 8 0 1.944810 2.547378 1.070409 19 8 0 2.500378 4.710402 -0.169154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394345 0.000000 3 C 2.428717 1.403439 0.000000 4 C 2.813205 2.433301 1.406864 0.000000 5 C 2.421225 2.792022 2.426311 1.408112 0.000000 6 C 1.400214 2.417323 2.801320 2.433831 1.393871 7 H 1.088286 2.157336 3.415132 3.901454 3.406880 8 H 2.154079 1.089614 2.162166 3.419372 3.881624 9 H 3.405336 3.880531 3.414081 2.165489 1.088527 10 H 2.160371 3.404013 3.890509 3.419740 2.155627 11 C 3.796645 2.509977 1.501697 2.525988 3.809487 12 H 4.390656 3.145975 2.180634 3.007055 4.300930 13 H 4.049385 2.672060 2.190413 3.436676 4.588771 14 C 4.297999 3.811715 2.534445 1.486266 2.489074 15 H 4.801449 4.548683 3.392606 2.147593 2.645564 16 H 4.761748 4.317674 3.102556 2.136899 2.948569 17 S 5.406459 4.529316 3.144964 2.824331 4.093233 18 O 4.717813 3.582518 2.397503 2.852354 4.192154 19 O 6.232630 5.276199 3.901512 3.688120 4.975018 6 7 8 9 10 6 C 0.000000 7 H 2.161331 0.000000 8 H 3.404482 2.482378 0.000000 9 H 2.151430 4.302349 4.970125 0.000000 10 H 1.089201 2.488144 4.303145 2.476607 0.000000 11 C 4.302352 4.666276 2.708050 4.687655 5.391410 12 H 4.856216 5.241067 3.285188 5.111011 5.928927 13 H 4.831946 4.736450 2.437601 5.544317 5.898477 14 C 3.777976 5.385954 4.692680 2.684582 4.643630 15 H 4.019779 5.868733 5.501521 2.432697 4.711426 16 H 4.204941 5.822444 5.174700 3.013845 5.006453 17 S 5.225456 6.458519 5.120526 4.423600 6.189208 18 O 4.959055 5.656140 3.900727 4.867402 6.012027 19 O 6.105239 7.269703 5.770418 5.276757 7.077574 11 12 13 14 15 11 C 0.000000 12 H 1.109506 0.000000 13 H 1.108928 1.804862 0.000000 14 C 2.966006 3.194395 4.022926 0.000000 15 H 3.946772 4.278840 4.944176 1.109712 0.000000 16 H 3.465829 3.341020 4.573072 1.112033 1.763676 17 S 2.659641 2.870714 3.546122 1.836627 2.398708 18 O 1.433381 2.086112 1.996915 2.729363 3.493275 19 O 3.170686 2.833626 4.059484 2.608480 3.297702 16 17 18 19 16 H 0.000000 17 S 2.424933 0.000000 18 O 3.449288 1.675704 0.000000 19 O 2.562088 1.465580 2.554182 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 -3.162677 0.505060 0.031790 2 6 0 -2.025080 1.303985 0.140370 3 6 0 -0.746946 0.724462 0.153323 4 6 0 -0.608010 -0.672584 0.062632 5 6 0 -1.762726 -1.467927 -0.067135 6 6 0 -3.028399 -0.884170 -0.080494 7 1 0 -4.151796 0.958942 0.030266 8 1 0 -2.129089 2.386022 0.215455 9 1 0 -1.667586 -2.549090 -0.150370 10 1 0 -3.915133 -1.509196 -0.177459 11 6 0 0.464821 1.608212 0.228824 12 1 0 0.899471 1.643078 1.249053 13 1 0 0.272113 2.644731 -0.114999 14 6 0 0.714957 -1.345800 0.136971 15 1 0 0.725136 -2.264718 -0.485078 16 1 0 0.901391 -1.697130 1.175444 17 16 0 2.159550 -0.344254 -0.395244 18 8 0 1.454005 1.144947 -0.699337 19 8 0 2.975627 -0.236449 0.817324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4001547 0.6910849 0.5709337 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 341.4436021816 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 0.000065 -0.000537 -0.000300 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784509083894E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-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 -0.000293090 0.000164761 -0.000047532 2 6 0.000334808 0.000268853 0.000025184 3 6 -0.000572658 -0.000133367 0.000056777 4 6 0.000727746 -0.000678964 -0.000467826 5 6 0.000202884 0.000239753 0.000038256 6 6 -0.000112963 -0.000340854 0.000030723 7 1 0.000030660 -0.000041856 0.000070657 8 1 -0.000015634 -0.000046360 0.000077014 9 1 -0.000069931 0.000019075 -0.000078945 10 1 0.000023412 0.000055868 -0.000064436 11 6 0.000676825 -0.000127953 -0.000164356 12 1 -0.000172323 -0.000160400 0.000271788 13 1 -0.000169758 -0.000039648 -0.000000205 14 6 -0.000854872 0.001394750 0.002263008 15 1 0.000392942 -0.000020902 -0.000664373 16 1 -0.000031594 -0.000607704 -0.000872743 17 16 -0.000757237 0.000136327 0.001092792 18 8 -0.000121221 -0.001192986 -0.000661140 19 8 0.000782004 0.001111607 -0.000904642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263008 RMS 0.000571817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001503117 RMS 0.000300262 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 DE= -3.69D-05 DEPred=-1.84D-05 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 4.6286D+00 3.1703D-01 Trust test= 2.01D+00 RLast= 1.06D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00121 0.00835 0.01321 0.01467 0.01609 Eigenvalues --- 0.02152 0.02155 0.02156 0.02157 0.02160 Eigenvalues --- 0.02195 0.03924 0.05560 0.06441 0.07288 Eigenvalues --- 0.08286 0.10623 0.12707 0.13323 0.13957 Eigenvalues --- 0.15051 0.16000 0.16005 0.16019 0.16277 Eigenvalues --- 0.19432 0.20514 0.21842 0.22012 0.22649 Eigenvalues --- 0.24899 0.26941 0.30006 0.32588 0.33716 Eigenvalues --- 0.33727 0.33745 0.33856 0.37069 0.37225 Eigenvalues --- 0.38089 0.40141 0.42330 0.43939 0.45717 Eigenvalues --- 0.46578 0.47736 0.56478 0.73026 1.60138 Eigenvalues --- 2.84847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.42847104D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.49690 -6.14812 -0.28600 2.64675 -0.70953 Iteration 1 RMS(Cart)= 0.04988569 RMS(Int)= 0.00149522 Iteration 2 RMS(Cart)= 0.00183014 RMS(Int)= 0.00028227 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00028227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 0.00018 0.00125 -0.00001 0.00131 2.63624 R2 2.64602 -0.00020 -0.00090 -0.00004 -0.00082 2.64521 R3 2.05656 0.00001 0.00046 -0.00011 0.00035 2.05691 R4 2.65212 -0.00022 -0.00143 -0.00036 -0.00183 2.65029 R5 2.05907 0.00002 0.00018 -0.00010 0.00008 2.05916 R6 2.65859 -0.00013 0.00285 -0.00009 0.00261 2.66120 R7 2.83780 0.00006 -0.00099 -0.00096 -0.00179 2.83600 R8 2.66095 0.00004 -0.00264 0.00006 -0.00264 2.65830 R9 2.80864 0.00040 -0.00057 -0.00007 -0.00082 2.80781 R10 2.63403 0.00018 0.00158 -0.00001 0.00162 2.63566 R11 2.05702 0.00004 0.00005 -0.00003 0.00002 2.05704 R12 2.05829 -0.00003 0.00023 -0.00003 0.00020 2.05849 R13 2.09666 -0.00035 -0.00091 -0.00039 -0.00130 2.09536 R14 2.09557 -0.00003 -0.00087 -0.00024 -0.00112 2.09445 R15 2.70870 -0.00021 0.00969 0.00035 0.01024 2.71894 R16 2.09705 -0.00061 0.00357 -0.00034 0.00322 2.10027 R17 2.10144 0.00049 -0.00293 0.00061 -0.00232 2.09912 R18 3.47072 0.00013 -0.00324 -0.00091 -0.00433 3.46639 R19 3.16662 0.00142 -0.00242 -0.00052 -0.00286 3.16377 R20 2.76954 0.00150 0.00035 0.00029 0.00064 2.77018 A1 2.09034 -0.00005 0.00072 0.00011 0.00087 2.09121 A2 2.09747 -0.00002 -0.00049 -0.00019 -0.00070 2.09678 A3 2.09536 0.00006 -0.00023 0.00008 -0.00018 2.09518 A4 2.10266 0.00006 -0.00077 -0.00034 -0.00123 2.10143 A5 2.09033 -0.00006 0.00029 0.00007 0.00043 2.09076 A6 2.09019 0.00000 0.00048 0.00027 0.00081 2.09100 A7 2.09369 0.00009 -0.00053 0.00039 -0.00010 2.09360 A8 2.08557 -0.00003 0.00732 0.00074 0.00859 2.09416 A9 2.10360 -0.00006 -0.00692 -0.00116 -0.00867 2.09492 A10 2.07813 -0.00012 0.00151 -0.00005 0.00166 2.07979 A11 2.13469 0.00069 -0.00981 -0.00147 -0.01219 2.12250 A12 2.06998 -0.00057 0.00828 0.00152 0.01050 2.08049 A13 2.10477 0.00009 -0.00135 -0.00029 -0.00181 2.10296 A14 2.09022 0.00001 0.00102 0.00030 0.00140 2.09163 A15 2.08817 -0.00010 0.00032 -0.00001 0.00040 2.08857 A16 2.09651 -0.00007 0.00041 0.00016 0.00060 2.09711 A17 2.09255 0.00008 0.00008 0.00000 0.00008 2.09263 A18 2.09412 -0.00001 -0.00050 -0.00017 -0.00067 2.09345 A19 1.96150 0.00000 0.00538 0.00024 0.00556 1.96707 A20 1.97606 -0.00004 0.00322 0.00057 0.00397 1.98003 A21 1.91146 -0.00032 -0.00985 -0.00052 -0.01069 1.90076 A22 1.90055 0.00003 -0.00199 0.00118 -0.00086 1.89969 A23 1.91265 0.00009 0.00013 -0.00038 -0.00019 1.91247 A24 1.79389 0.00026 0.00274 -0.00125 0.00166 1.79555 A25 1.93393 0.00027 0.00094 0.00136 0.00271 1.93665 A26 1.91670 -0.00044 0.00408 0.00037 0.00486 1.92156 A27 2.02487 -0.00027 -0.00759 -0.00107 -0.00990 2.01496 A28 1.83415 0.00010 -0.00058 -0.00156 -0.00233 1.83181 A29 1.85658 0.00016 0.00131 -0.00022 0.00163 1.85821 A30 1.88707 0.00023 0.00215 0.00102 0.00358 1.89065 A31 1.77832 -0.00035 0.00364 0.00035 0.00254 1.78087 A32 1.81144 0.00010 -0.00494 -0.00028 -0.00507 1.80637 A33 1.89570 0.00029 0.00112 0.00096 0.00239 1.89809 A34 2.04911 0.00059 -0.00026 0.00187 0.00097 2.05008 D1 -0.01278 0.00000 -0.00123 0.00013 -0.00113 -0.01391 D2 3.12855 0.00001 -0.00112 -0.00057 -0.00173 3.12682 D3 3.13301 0.00001 -0.00153 0.00071 -0.00083 3.13219 D4 -0.00885 0.00001 -0.00143 0.00002 -0.00142 -0.01027 D5 0.01382 -0.00006 0.00062 0.00001 0.00063 0.01445 D6 -3.12879 -0.00005 0.00044 0.00090 0.00135 -3.12745 D7 -3.13196 -0.00007 0.00092 -0.00058 0.00033 -3.13164 D8 0.00861 -0.00005 0.00074 0.00031 0.00104 0.00965 D9 -0.00521 0.00009 0.00166 -0.00047 0.00119 -0.00402 D10 3.10913 0.00009 -0.00411 -0.00158 -0.00576 3.10338 D11 3.13665 0.00008 0.00155 0.00022 0.00179 3.13844 D12 -0.03219 0.00008 -0.00421 -0.00088 -0.00516 -0.03735 D13 0.02188 -0.00012 -0.00139 0.00067 -0.00070 0.02118 D14 -3.08920 -0.00019 -0.00056 0.00059 -0.00004 -3.08924 D15 -3.09218 -0.00012 0.00421 0.00176 0.00598 -3.08621 D16 0.07992 -0.00019 0.00504 0.00168 0.00664 0.08656 D17 1.77700 -0.00004 0.04755 0.00635 0.05398 1.83098 D18 -0.38549 -0.00004 0.04344 0.00413 0.04753 -0.33796 D19 -2.37600 -0.00014 0.04438 0.00567 0.04992 -2.32608 D20 -1.39200 -0.00004 0.04186 0.00527 0.04717 -1.34483 D21 2.72870 -0.00004 0.03774 0.00305 0.04071 2.76942 D22 0.73819 -0.00014 0.03868 0.00458 0.04310 0.78129 D23 -0.02093 0.00007 0.00078 -0.00054 0.00022 -0.02071 D24 3.12867 0.00006 0.00169 -0.00135 0.00032 3.12899 D25 3.09129 0.00015 -0.00033 -0.00051 -0.00082 3.09047 D26 -0.04230 0.00014 0.00058 -0.00132 -0.00072 -0.04302 D27 -2.58182 -0.00003 -0.07064 -0.01355 -0.08394 -2.66576 D28 1.68281 -0.00005 -0.07281 -0.01268 -0.08559 1.59721 D29 -0.46294 0.00020 -0.07362 -0.01354 -0.08693 -0.54987 D30 0.59016 -0.00010 -0.06971 -0.01361 -0.08313 0.50702 D31 -1.42841 -0.00012 -0.07187 -0.01273 -0.08479 -1.51319 D32 2.70903 0.00013 -0.07269 -0.01360 -0.08612 2.62291 D33 0.00314 0.00002 -0.00040 0.00021 -0.00017 0.00297 D34 -3.13743 0.00001 -0.00022 -0.00068 -0.00089 -3.13832 D35 3.13673 0.00003 -0.00130 0.00102 -0.00027 3.13647 D36 -0.00383 0.00002 -0.00111 0.00013 -0.00099 -0.00482 D37 -1.16812 0.00014 -0.00805 0.00167 -0.00610 -1.17422 D38 0.99105 -0.00001 -0.00778 0.00138 -0.00634 0.98472 D39 3.00984 0.00019 -0.00863 0.00193 -0.00656 3.00328 D40 0.07703 -0.00004 0.08508 0.01663 0.10167 0.17870 D41 2.04582 0.00018 0.08594 0.01769 0.10347 2.14929 D42 2.23665 0.00026 0.08231 0.01751 0.09978 2.33643 D43 -2.07774 0.00048 0.08318 0.01857 0.10157 -1.97617 D44 -2.08417 0.00056 0.08321 0.01608 0.09951 -1.98466 D45 -0.11538 0.00078 0.08407 0.01715 0.10130 -0.01408 D46 0.72709 0.00002 -0.04929 -0.01160 -0.06118 0.66591 D47 -1.17781 -0.00004 -0.04575 -0.01176 -0.05746 -1.23528 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.268698 0.001800 NO RMS Displacement 0.050076 0.001200 NO Predicted change in Energy=-8.397819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180544 0.584387 -0.111209 2 6 0 -0.786584 0.573957 -0.165069 3 6 0 -0.061549 1.765009 -0.014581 4 6 0 -0.741678 2.981462 0.187456 5 6 0 -2.146463 2.977392 0.260966 6 6 0 -2.859523 1.788143 0.110943 7 1 0 -2.739247 -0.341207 -0.237291 8 1 0 -0.257949 -0.365495 -0.324232 9 1 0 -2.682790 3.909678 0.428630 10 1 0 -3.947391 1.795702 0.166425 11 6 0 1.438885 1.736159 -0.024938 12 1 0 1.867693 2.115370 -0.974570 13 1 0 1.862148 0.733302 0.183716 14 6 0 -0.014337 4.273363 0.285733 15 1 0 -0.583094 5.004102 0.900375 16 1 0 0.065794 4.743547 -0.717459 17 16 0 1.666532 4.178178 1.014017 18 8 0 1.927937 2.525608 1.074037 19 8 0 2.523524 4.753362 -0.026965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395039 0.000000 3 C 2.427621 1.402472 0.000000 4 C 2.811673 2.433593 1.408245 0.000000 5 C 2.422013 2.794151 2.427481 1.406713 0.000000 6 C 1.399782 2.418162 2.800883 2.432105 1.394731 7 H 1.088472 2.157692 3.414061 3.900106 3.407749 8 H 2.155001 1.089659 2.161828 3.420225 3.883791 9 H 3.406059 3.882668 3.415691 2.165102 1.088538 10 H 2.160118 3.404886 3.890176 3.418050 2.156078 11 C 3.799248 2.514570 1.500747 2.520068 3.804881 12 H 4.413335 3.174340 2.183187 2.984834 4.287549 13 H 4.056170 2.676346 2.191884 3.440080 4.594657 14 C 4.296343 3.805943 2.526709 1.485830 2.495218 15 H 4.807185 4.561005 3.406006 2.150459 2.638279 16 H 4.765730 4.291523 3.062996 2.139118 2.995113 17 S 5.383443 4.516463 3.141284 2.813326 4.067912 18 O 4.696037 3.565523 2.391998 2.849679 4.179226 19 O 6.286152 5.333228 3.951330 3.721175 5.004573 6 7 8 9 10 6 C 0.000000 7 H 2.160987 0.000000 8 H 3.405249 2.482940 0.000000 9 H 2.152457 4.303099 4.972299 0.000000 10 H 1.089308 2.487766 4.303893 2.477269 0.000000 11 C 4.300869 4.670902 2.717677 4.681678 5.390003 12 H 4.861273 5.272784 3.331063 5.088752 5.934581 13 H 4.838612 4.743907 2.441347 5.550298 5.905907 14 C 3.781792 5.384510 4.685126 2.696910 4.649941 15 H 4.018423 5.874999 5.517060 2.414338 4.706485 16 H 4.240064 5.826967 5.134369 3.092502 5.057341 17 S 5.197402 6.434400 5.112680 4.396745 6.157169 18 O 4.938742 5.632124 3.884807 4.857057 5.989658 19 O 6.147254 7.327730 5.833323 5.293871 7.117436 11 12 13 14 15 11 C 0.000000 12 H 1.108818 0.000000 13 H 1.108337 1.803267 0.000000 14 C 2.940370 3.128471 4.007947 0.000000 15 H 3.952727 4.226883 4.973183 1.111417 0.000000 16 H 3.377772 3.196913 4.485652 1.110805 1.762479 17 S 2.663590 2.872302 3.548921 1.834333 2.399142 18 O 1.438801 2.090148 2.002339 2.729194 3.532474 19 O 3.206238 2.878727 4.079545 2.601714 3.251754 16 17 18 19 16 H 0.000000 17 S 2.424874 0.000000 18 O 3.405333 1.674193 0.000000 19 O 2.552903 1.465918 2.555351 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 -3.164597 0.494093 -0.003145 2 6 0 -2.033924 1.299896 0.132486 3 6 0 -0.755088 0.726145 0.180600 4 6 0 -0.608026 -0.671880 0.096628 5 6 0 -1.753275 -1.473385 -0.060971 6 6 0 -3.021226 -0.894329 -0.108594 7 1 0 -4.155644 0.943325 -0.031209 8 1 0 -2.145110 2.381723 0.200639 9 1 0 -1.651361 -2.554335 -0.138924 10 1 0 -3.902298 -1.523684 -0.227829 11 6 0 0.457931 1.604493 0.277185 12 1 0 0.905199 1.606489 1.291791 13 1 0 0.269962 2.651735 -0.033240 14 6 0 0.722681 -1.323153 0.209563 15 1 0 0.740100 -2.289740 -0.338756 16 1 0 0.928313 -1.590252 1.267988 17 16 0 2.137091 -0.341086 -0.422709 18 8 0 1.434967 1.156915 -0.679489 19 8 0 3.033848 -0.249310 0.733284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4155695 0.6904047 0.5702922 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 341.4240905992 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= 0.999998 -0.000377 -0.001578 -0.001463 Ang= -0.25 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) = -0.785921192293E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-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 -0.000268004 0.000073166 -0.000068218 2 6 0.000372497 0.000183472 -0.000007923 3 6 -0.001022406 0.000081235 -0.000034119 4 6 0.001407790 -0.000741116 -0.000676095 5 6 -0.000024277 0.000160857 0.000028708 6 6 -0.000061319 -0.000152740 0.000088128 7 1 0.000077154 0.000006078 0.000091350 8 1 -0.000042479 -0.000012910 0.000065169 9 1 -0.000044566 -0.000022912 -0.000072105 10 1 0.000059588 0.000066186 -0.000100667 11 6 0.001728355 0.000975081 0.001825024 12 1 -0.000269811 -0.000133250 0.000375907 13 1 -0.000217349 0.000035369 0.000169380 14 6 -0.003078256 0.001634168 0.002847893 15 1 0.000851617 -0.000459649 -0.001195344 16 1 -0.000115612 -0.000456893 -0.001346436 17 16 0.000810499 0.000739121 0.001679893 18 8 -0.000877337 -0.002992635 -0.003045772 19 8 0.000713915 0.001017372 -0.000624773 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078256 RMS 0.001039581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002640085 RMS 0.000503464 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 DE= -1.41D-04 DEPred=-8.40D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 4.6286D+00 1.0674D+00 Trust test= 1.68D+00 RLast= 3.56D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00059 0.00793 0.01228 0.01472 0.01580 Eigenvalues --- 0.02150 0.02155 0.02156 0.02157 0.02160 Eigenvalues --- 0.02173 0.03938 0.05426 0.06469 0.07307 Eigenvalues --- 0.08407 0.10624 0.12182 0.13194 0.13671 Eigenvalues --- 0.15166 0.16000 0.16005 0.16019 0.16229 Eigenvalues --- 0.19068 0.20752 0.21973 0.22138 0.22655 Eigenvalues --- 0.24979 0.26064 0.29677 0.32612 0.33716 Eigenvalues --- 0.33727 0.33743 0.33844 0.37104 0.37223 Eigenvalues --- 0.38071 0.41072 0.42333 0.44290 0.45812 Eigenvalues --- 0.46584 0.47523 0.56515 0.66150 2.02757 Eigenvalues --- 2.84208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.68843518D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.29407 -5.41864 0.73874 4.10135 -1.71552 Iteration 1 RMS(Cart)= 0.06315500 RMS(Int)= 0.00257353 Iteration 2 RMS(Cart)= 0.00309050 RMS(Int)= 0.00038819 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00038817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63624 0.00011 0.00151 0.00023 0.00182 2.63807 R2 2.64521 -0.00015 -0.00138 0.00057 -0.00066 2.64454 R3 2.05691 -0.00006 0.00003 0.00015 0.00018 2.05709 R4 2.65029 -0.00022 -0.00242 0.00023 -0.00225 2.64804 R5 2.05916 -0.00002 0.00011 -0.00009 0.00002 2.05918 R6 2.66120 -0.00039 0.00123 0.00063 0.00186 2.66305 R7 2.83600 0.00023 -0.00036 -0.00036 -0.00043 2.83557 R8 2.65830 0.00015 -0.00237 0.00010 -0.00236 2.65594 R9 2.80781 0.00010 -0.00044 -0.00091 -0.00149 2.80632 R10 2.63566 0.00001 0.00160 0.00016 0.00183 2.63749 R11 2.05704 -0.00001 0.00002 -0.00006 -0.00004 2.05700 R12 2.05849 -0.00006 -0.00016 0.00020 0.00004 2.05853 R13 2.09536 -0.00047 -0.00372 0.00002 -0.00370 2.09166 R14 2.09445 -0.00008 -0.00171 0.00041 -0.00130 2.09315 R15 2.71894 -0.00264 0.01079 -0.00063 0.01037 2.72931 R16 2.10027 -0.00140 -0.00339 0.00014 -0.00325 2.09703 R17 2.09912 0.00101 0.00284 -0.00034 0.00250 2.10162 R18 3.46639 0.00166 -0.00185 -0.00152 -0.00370 3.46269 R19 3.16377 0.00200 -0.00574 0.00122 -0.00459 3.15918 R20 2.77018 0.00126 0.00102 0.00120 0.00222 2.77240 A1 2.09121 -0.00007 0.00072 0.00022 0.00101 2.09222 A2 2.09678 -0.00002 -0.00142 0.00012 -0.00133 2.09545 A3 2.09518 0.00009 0.00069 -0.00034 0.00031 2.09550 A4 2.10143 0.00002 -0.00143 -0.00022 -0.00180 2.09962 A5 2.09076 -0.00005 -0.00030 0.00046 0.00024 2.09100 A6 2.09100 0.00003 0.00173 -0.00024 0.00157 2.09257 A7 2.09360 0.00017 0.00074 -0.00016 0.00059 2.09419 A8 2.09416 -0.00012 0.00939 -0.00024 0.00973 2.10389 A9 2.09492 -0.00005 -0.01032 0.00034 -0.01057 2.08435 A10 2.07979 -0.00015 0.00115 0.00046 0.00180 2.08159 A11 2.12250 0.00086 -0.00974 -0.00197 -0.01272 2.10978 A12 2.08049 -0.00071 0.00854 0.00154 0.01089 2.09137 A13 2.10296 0.00009 -0.00159 -0.00041 -0.00220 2.10076 A14 2.09163 0.00001 0.00208 -0.00022 0.00196 2.09359 A15 2.08857 -0.00010 -0.00050 0.00063 0.00024 2.08881 A16 2.09711 -0.00006 0.00056 0.00009 0.00068 2.09779 A17 2.09263 0.00008 0.00081 -0.00029 0.00051 2.09314 A18 2.09345 -0.00002 -0.00137 0.00019 -0.00119 2.09226 A19 1.96707 -0.00011 0.00615 -0.00117 0.00485 1.97192 A20 1.98003 -0.00009 0.00415 -0.00117 0.00325 1.98328 A21 1.90076 -0.00003 -0.01285 0.00305 -0.01028 1.89049 A22 1.89969 0.00015 0.00213 0.00054 0.00261 1.90230 A23 1.91247 0.00000 -0.00050 -0.00063 -0.00098 1.91149 A24 1.79555 0.00009 0.00016 -0.00053 -0.00023 1.79532 A25 1.93665 0.00040 0.01161 -0.00033 0.01197 1.94861 A26 1.92156 -0.00048 -0.00502 0.00100 -0.00378 1.91778 A27 2.01496 -0.00051 -0.01524 -0.00053 -0.01747 1.99750 A28 1.83181 0.00000 -0.00049 -0.00120 -0.00187 1.82995 A29 1.85821 0.00037 0.00757 0.00130 0.00960 1.86781 A30 1.89065 0.00030 0.00319 -0.00032 0.00306 1.89371 A31 1.78087 -0.00084 0.00014 0.00166 -0.00057 1.78030 A32 1.80637 0.00024 -0.00655 -0.00030 -0.00660 1.79977 A33 1.89809 0.00023 0.00756 -0.00020 0.00792 1.90601 A34 2.05008 0.00114 0.01062 0.00315 0.01276 2.06284 D1 -0.01391 -0.00001 0.00019 -0.00044 -0.00027 -0.01418 D2 3.12682 -0.00003 -0.00109 -0.00025 -0.00137 3.12545 D3 3.13219 0.00002 0.00164 -0.00089 0.00075 3.13294 D4 -0.01027 0.00000 0.00036 -0.00069 -0.00035 -0.01062 D5 0.01445 -0.00004 -0.00263 0.00049 -0.00213 0.01233 D6 -3.12745 -0.00004 -0.00338 0.00074 -0.00263 -3.13008 D7 -3.13164 -0.00007 -0.00408 0.00093 -0.00315 -3.13479 D8 0.00965 -0.00007 -0.00483 0.00119 -0.00365 0.00599 D9 -0.00402 0.00007 0.00430 -0.00035 0.00393 -0.00009 D10 3.10338 -0.00001 -0.00129 -0.00264 -0.00401 3.09937 D11 3.13844 0.00008 0.00557 -0.00055 0.00503 -3.13972 D12 -0.03735 0.00001 -0.00001 -0.00284 -0.00291 -0.04026 D13 0.02118 -0.00007 -0.00625 0.00110 -0.00511 0.01607 D14 -3.08924 -0.00016 -0.00447 0.00020 -0.00431 -3.09355 D15 -3.08621 0.00001 -0.00111 0.00340 0.00234 -3.08386 D16 0.08656 -0.00008 0.00066 0.00251 0.00314 0.08970 D17 1.83098 -0.00001 0.05364 0.00079 0.05457 1.88555 D18 -0.33796 -0.00006 0.04247 0.00194 0.04440 -0.29355 D19 -2.32608 -0.00010 0.04800 0.00136 0.04929 -2.27680 D20 -1.34483 -0.00008 0.04829 -0.00152 0.04689 -1.29794 D21 2.76942 -0.00013 0.03712 -0.00036 0.03673 2.80614 D22 0.78129 -0.00017 0.04265 -0.00095 0.04161 0.82290 D23 -0.02071 0.00001 0.00386 -0.00106 0.00275 -0.01796 D24 3.12899 0.00003 0.00504 -0.00164 0.00339 3.13238 D25 3.09047 0.00013 0.00182 -0.00025 0.00154 3.09200 D26 -0.04302 0.00015 0.00301 -0.00083 0.00217 -0.04085 D27 -2.66576 0.00004 -0.09818 -0.01229 -0.11022 -2.77597 D28 1.59721 0.00009 -0.10145 -0.01122 -0.11272 1.48450 D29 -0.54987 0.00046 -0.09003 -0.01120 -0.10104 -0.65091 D30 0.50702 -0.00006 -0.09629 -0.01316 -0.10925 0.39777 D31 -1.51319 -0.00001 -0.09955 -0.01210 -0.11175 -1.62494 D32 2.62291 0.00036 -0.08814 -0.01208 -0.10007 2.52284 D33 0.00297 0.00005 0.00059 0.00027 0.00087 0.00384 D34 -3.13832 0.00005 0.00134 0.00002 0.00137 -3.13695 D35 3.13647 0.00003 -0.00058 0.00084 0.00024 3.13671 D36 -0.00482 0.00003 0.00017 0.00059 0.00074 -0.00407 D37 -1.17422 0.00015 0.00464 0.01108 0.01623 -1.15799 D38 0.98472 0.00000 0.00352 0.01121 0.01492 0.99964 D39 3.00328 0.00022 0.00581 0.01130 0.01738 3.02065 D40 0.17870 0.00001 0.11546 0.01708 0.13237 0.31107 D41 2.14929 0.00005 0.12149 0.01735 0.13853 2.28782 D42 2.33643 0.00046 0.12621 0.01730 0.14337 2.47979 D43 -1.97617 0.00050 0.13223 0.01757 0.14953 -1.82664 D44 -1.98466 0.00078 0.13071 0.01640 0.14729 -1.83737 D45 -0.01408 0.00081 0.13673 0.01666 0.15346 0.13938 D46 0.66591 -0.00002 -0.07698 -0.01758 -0.09503 0.57088 D47 -1.23528 0.00000 -0.07235 -0.01790 -0.09016 -1.32544 Item Value Threshold Converged? Maximum Force 0.002640 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.360454 0.001800 NO RMS Displacement 0.063581 0.001200 NO Predicted change in Energy=-1.158724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186806 0.579515 -0.083113 2 6 0 -0.793166 0.567621 -0.163451 3 6 0 -0.067585 1.759836 -0.037980 4 6 0 -0.744855 2.977985 0.170198 5 6 0 -2.146845 2.976492 0.268947 6 6 0 -2.861884 1.784759 0.140646 7 1 0 -2.747040 -0.347774 -0.189180 8 1 0 -0.267833 -0.373689 -0.322636 9 1 0 -2.680754 3.909835 0.438296 10 1 0 -3.948692 1.793404 0.214217 11 6 0 1.432545 1.746442 -0.069372 12 1 0 1.849045 2.168791 -1.003872 13 1 0 1.871292 0.743583 0.099923 14 6 0 -0.000464 4.260789 0.245355 15 1 0 -0.587411 5.044701 0.767281 16 1 0 0.164802 4.662685 -0.778362 17 16 0 1.619346 4.149002 1.094657 18 8 0 1.916980 2.504297 1.060650 19 8 0 2.530691 4.823746 0.163779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396005 0.000000 3 C 2.426168 1.401280 0.000000 4 C 2.809991 2.433827 1.409227 0.000000 5 C 2.423023 2.796797 2.428534 1.405464 0.000000 6 C 1.399433 2.419400 2.800113 2.430324 1.395697 7 H 1.088566 2.157831 3.412383 3.898535 3.408938 8 H 2.156021 1.089669 2.161725 3.421134 3.886434 9 H 3.406888 3.885291 3.417307 2.165162 1.088516 10 H 2.160133 3.406248 3.889437 3.416101 2.156235 11 C 3.802843 2.520370 1.500519 2.512999 3.799936 12 H 4.434150 3.201770 2.184872 2.959992 4.270782 13 H 4.065536 2.683219 2.193407 3.441180 4.599986 14 C 4.294155 3.799341 2.517847 1.485043 2.501385 15 H 4.818622 4.577428 3.421842 2.156991 2.637737 16 H 4.762952 4.250338 3.004781 2.136693 3.046936 17 S 5.349316 4.497704 3.136355 2.795595 4.029984 18 O 4.674831 3.548807 2.387407 2.846516 4.167065 19 O 6.350530 5.410149 4.022349 3.759797 5.030184 6 7 8 9 10 6 C 0.000000 7 H 2.160942 0.000000 8 H 3.406263 2.482931 0.000000 9 H 2.153451 4.304109 4.974915 0.000000 10 H 1.089330 2.488241 4.305023 2.477329 0.000000 11 C 4.299733 4.676434 2.729540 4.675172 5.388910 12 H 4.863153 5.302907 3.377790 5.062624 5.936195 13 H 4.846510 4.754328 2.450043 5.555247 5.915015 14 C 3.785422 5.382505 4.676804 2.710046 4.655907 15 H 4.024068 5.887071 5.536154 2.403796 4.709036 16 H 4.276432 5.825004 5.075424 3.185001 5.112615 17 S 5.155697 6.398013 5.101461 4.356475 6.109589 18 O 4.919521 5.607983 3.869069 4.847888 5.968914 19 O 6.189979 7.397543 5.922978 5.298089 7.153176 11 12 13 14 15 11 C 0.000000 12 H 1.106861 0.000000 13 H 1.107649 1.802797 0.000000 14 C 2.911102 3.059037 3.986899 0.000000 15 H 3.957111 4.164632 4.999021 1.109699 0.000000 16 H 3.257962 3.017787 4.363812 1.112129 1.760901 17 S 2.676220 2.894447 3.556663 1.832374 2.404003 18 O 1.444289 2.092709 2.006289 2.725172 3.579343 19 O 3.275680 2.979402 4.133596 2.594286 3.183645 16 17 18 19 16 H 0.000000 17 S 2.426472 0.000000 18 O 3.333277 1.671765 0.000000 19 O 2.551666 1.467093 2.561418 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 -3.166265 0.473167 -0.050715 2 6 0 -2.048125 1.292053 0.116672 3 6 0 -0.767987 0.730002 0.211190 4 6 0 -0.605262 -0.667853 0.137409 5 6 0 -1.735259 -1.482150 -0.050625 6 6 0 -3.006918 -0.914190 -0.141600 7 1 0 -4.159734 0.913380 -0.115593 8 1 0 -2.172026 2.373232 0.172152 9 1 0 -1.621461 -2.562612 -0.117842 10 1 0 -3.877758 -1.553157 -0.283009 11 6 0 0.442714 1.607475 0.336888 12 1 0 0.893669 1.579554 1.347334 13 1 0 0.258020 2.662227 0.053560 14 6 0 0.734445 -1.288681 0.295866 15 1 0 0.768528 -2.306715 -0.144447 16 1 0 0.957063 -1.437437 1.375285 17 16 0 2.106418 -0.333619 -0.454561 18 8 0 1.417508 1.178437 -0.638649 19 8 0 3.103361 -0.282125 0.620527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4264201 0.6901062 0.5697078 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 341.3595567428 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 -0.000682 -0.001630 -0.002383 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787650648124E-01 A.U. after 17 cycles NFock= 16 Conv=0.97D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027067 0.000028824 -0.000035809 2 6 0.000111654 0.000052325 -0.000033412 3 6 -0.000731045 0.000183633 -0.000027275 4 6 0.000959099 -0.000454627 -0.000429289 5 6 -0.000225045 -0.000112399 -0.000023479 6 6 0.000105515 0.000079765 0.000052112 7 1 0.000051366 0.000059619 0.000047467 8 1 -0.000037687 0.000050482 0.000014190 9 1 0.000033963 -0.000042510 -0.000014524 10 1 0.000053882 0.000005005 -0.000052653 11 6 0.002106590 0.002380853 0.004465350 12 1 -0.000156988 -0.000008515 0.000101190 13 1 -0.000176277 0.000050032 0.000224199 14 6 -0.004007990 0.000965011 0.000534892 15 1 0.000726044 -0.000480923 -0.000801623 16 1 -0.000109167 -0.000044382 -0.000758947 17 16 0.002537032 0.002061908 0.001601193 18 8 -0.001256816 -0.004984712 -0.005194393 19 8 0.000042936 0.000210610 0.000330811 ------------------------------------------------------------------- Cartesian Forces: Max 0.005194393 RMS 0.001440377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005160925 RMS 0.000705146 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 DE= -1.73D-04 DEPred=-1.16D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 4.6286D+00 1.4289D+00 Trust test= 1.49D+00 RLast= 4.76D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00086 0.00683 0.01198 0.01480 0.01553 Eigenvalues --- 0.02133 0.02153 0.02155 0.02156 0.02157 Eigenvalues --- 0.02160 0.03837 0.04790 0.06475 0.07256 Eigenvalues --- 0.07603 0.09997 0.10588 0.13131 0.13366 Eigenvalues --- 0.15034 0.16000 0.16004 0.16019 0.16195 Eigenvalues --- 0.17868 0.20159 0.21990 0.22134 0.22655 Eigenvalues --- 0.24166 0.25047 0.29556 0.32568 0.33714 Eigenvalues --- 0.33727 0.33741 0.33841 0.36728 0.37230 Eigenvalues --- 0.37310 0.38436 0.42265 0.42921 0.45629 Eigenvalues --- 0.46170 0.46585 0.51445 0.56496 1.51758 Eigenvalues --- 2.82644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.26914798D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91440 -3.31078 4.38943 -3.05795 1.06490 Iteration 1 RMS(Cart)= 0.04072470 RMS(Int)= 0.00165319 Iteration 2 RMS(Cart)= 0.00118611 RMS(Int)= 0.00139936 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00139936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 -0.00011 -0.00109 0.00000 -0.00145 2.63662 R2 2.64454 -0.00014 0.00076 -0.00039 -0.00021 2.64433 R3 2.05709 -0.00008 -0.00046 0.00006 -0.00041 2.05669 R4 2.64804 -0.00015 0.00182 -0.00079 0.00126 2.64929 R5 2.05918 -0.00006 -0.00011 -0.00009 -0.00020 2.05898 R6 2.66305 -0.00038 -0.00282 -0.00040 -0.00244 2.66061 R7 2.83557 0.00023 0.00380 -0.00180 0.00122 2.83679 R8 2.65594 0.00011 0.00250 0.00008 0.00293 2.65887 R9 2.80632 -0.00008 0.00026 0.00165 0.00284 2.80917 R10 2.63749 -0.00021 -0.00166 0.00027 -0.00162 2.63587 R11 2.05700 -0.00006 -0.00012 0.00008 -0.00005 2.05695 R12 2.05853 -0.00006 -0.00034 0.00006 -0.00028 2.05825 R13 2.09166 -0.00015 -0.00019 0.00032 0.00013 2.09180 R14 2.09315 -0.00008 0.00133 -0.00021 0.00113 2.09428 R15 2.72931 -0.00516 -0.01064 -0.00142 -0.01317 2.71615 R16 2.09703 -0.00110 -0.00718 0.00083 -0.00635 2.09068 R17 2.10162 0.00067 0.00540 -0.00074 0.00466 2.10628 R18 3.46269 0.00300 0.00391 -0.00033 0.00457 3.46725 R19 3.15918 0.00252 0.00269 0.00237 0.00465 3.16382 R20 2.77240 -0.00009 0.00119 0.00054 0.00172 2.77413 A1 2.09222 -0.00004 -0.00073 0.00002 -0.00092 2.09130 A2 2.09545 0.00001 0.00031 0.00008 0.00050 2.09595 A3 2.09550 0.00003 0.00042 -0.00011 0.00042 2.09592 A4 2.09962 0.00001 0.00087 0.00011 0.00159 2.10121 A5 2.09100 -0.00001 -0.00062 0.00010 -0.00082 2.09017 A6 2.09257 0.00000 -0.00025 -0.00021 -0.00077 2.09180 A7 2.09419 0.00010 0.00026 0.00016 0.00022 2.09440 A8 2.10389 -0.00025 -0.00797 0.00028 -0.01023 2.09365 A9 2.08435 0.00015 0.00788 -0.00040 0.01031 2.09466 A10 2.08159 -0.00011 -0.00141 -0.00008 -0.00244 2.07915 A11 2.10978 0.00046 0.01198 -0.00114 0.01522 2.12500 A12 2.09137 -0.00035 -0.01056 0.00129 -0.01271 2.07866 A13 2.10076 0.00005 0.00154 -0.00006 0.00233 2.10308 A14 2.09359 -0.00003 -0.00116 0.00005 -0.00153 2.09206 A15 2.08881 -0.00002 -0.00039 0.00002 -0.00079 2.08801 A16 2.09779 -0.00002 -0.00048 -0.00015 -0.00073 2.09706 A17 2.09314 0.00001 0.00014 -0.00006 0.00013 2.09327 A18 2.09226 0.00001 0.00034 0.00021 0.00059 2.09285 A19 1.97192 -0.00022 -0.00641 -0.00036 -0.00647 1.96544 A20 1.98328 -0.00016 -0.00476 -0.00085 -0.00642 1.97687 A21 1.89049 0.00048 0.01162 0.00052 0.01352 1.90401 A22 1.90230 0.00020 0.00323 -0.00035 0.00304 1.90535 A23 1.91149 -0.00003 -0.00042 0.00102 0.00041 1.91189 A24 1.79532 -0.00026 -0.00285 0.00017 -0.00344 1.79187 A25 1.94861 0.00027 0.00305 0.00049 0.00157 1.95018 A26 1.91778 -0.00003 -0.01109 0.00143 -0.01146 1.90632 A27 1.99750 -0.00058 0.00471 -0.00055 0.01072 2.00821 A28 1.82995 -0.00014 0.00225 -0.00018 0.00283 1.83278 A29 1.86781 0.00044 0.00413 -0.00071 0.00071 1.86852 A30 1.89371 0.00008 -0.00299 -0.00051 -0.00495 1.88876 A31 1.78030 -0.00112 -0.00436 -0.00028 0.00265 1.78295 A32 1.79977 0.00045 0.00460 0.00115 0.00476 1.80453 A33 1.90601 0.00011 0.00211 0.00080 0.00153 1.90754 A34 2.06284 0.00121 0.00775 -0.00001 0.01112 2.07397 D1 -0.01418 -0.00002 0.00160 0.00053 0.00224 -0.01193 D2 3.12545 -0.00008 0.00270 -0.00085 0.00201 3.12746 D3 3.13294 0.00003 0.00121 0.00140 0.00262 3.13556 D4 -0.01062 -0.00003 0.00231 0.00001 0.00239 -0.00823 D5 0.01233 0.00003 -0.00224 -0.00011 -0.00238 0.00995 D6 -3.13008 0.00001 -0.00476 0.00172 -0.00312 -3.13320 D7 -3.13479 -0.00002 -0.00185 -0.00097 -0.00276 -3.13754 D8 0.00599 -0.00005 -0.00437 0.00086 -0.00350 0.00250 D9 -0.00009 -0.00006 0.00059 -0.00073 -0.00018 -0.00027 D10 3.09937 -0.00016 0.00842 0.00043 0.00923 3.10860 D11 -3.13972 0.00000 -0.00050 0.00065 0.00006 -3.13966 D12 -0.04026 -0.00010 0.00732 0.00182 0.00946 -0.03079 D13 0.01607 0.00012 -0.00219 0.00050 -0.00179 0.01427 D14 -3.09355 0.00007 -0.00243 -0.00199 -0.00407 -3.09762 D15 -3.08386 0.00023 -0.00991 -0.00067 -0.01071 -3.09457 D16 0.08970 0.00018 -0.01015 -0.00316 -0.01298 0.07672 D17 1.88555 0.00002 -0.05676 0.00230 -0.05479 1.83077 D18 -0.29355 0.00006 -0.05233 0.00377 -0.04843 -0.34198 D19 -2.27680 0.00017 -0.05339 0.00371 -0.04902 -2.32582 D20 -1.29794 -0.00008 -0.04897 0.00347 -0.04562 -1.34356 D21 2.80614 -0.00004 -0.04455 0.00495 -0.03926 2.76688 D22 0.82290 0.00007 -0.04560 0.00489 -0.03986 0.78304 D23 -0.01796 -0.00011 0.00155 -0.00008 0.00166 -0.01630 D24 3.13238 -0.00005 0.00242 -0.00148 0.00107 3.13345 D25 3.09200 -0.00004 0.00217 0.00235 0.00438 3.09639 D26 -0.04085 0.00002 0.00303 0.00095 0.00380 -0.03705 D27 -2.77597 0.00020 0.06834 -0.00183 0.06523 -2.71074 D28 1.48450 0.00024 0.07044 -0.00278 0.06786 1.55236 D29 -0.65091 0.00057 0.07956 -0.00280 0.07555 -0.57536 D30 0.39777 0.00014 0.06796 -0.00431 0.06277 0.46054 D31 -1.62494 0.00018 0.07005 -0.00526 0.06541 -1.55954 D32 2.52284 0.00051 0.07917 -0.00529 0.07309 2.59593 D33 0.00384 0.00003 0.00065 -0.00012 0.00042 0.00426 D34 -3.13695 0.00006 0.00317 -0.00195 0.00116 -3.13578 D35 3.13671 -0.00003 -0.00022 0.00127 0.00100 3.13771 D36 -0.00407 -0.00001 0.00231 -0.00055 0.00175 -0.00233 D37 -1.15799 0.00010 0.02485 0.00104 0.02450 -1.13350 D38 0.99964 0.00011 0.02429 0.00158 0.02554 1.02518 D39 3.02065 0.00020 0.02638 0.00169 0.02745 3.04811 D40 0.31107 0.00014 -0.08127 0.00680 -0.07453 0.23655 D41 2.28782 0.00002 -0.07900 0.00795 -0.07035 2.21747 D42 2.47979 0.00043 -0.07111 0.00652 -0.06455 2.41525 D43 -1.82664 0.00031 -0.06883 0.00767 -0.06037 -1.88701 D44 -1.83737 0.00052 -0.06783 0.00573 -0.06326 -1.90063 D45 0.13938 0.00040 -0.06556 0.00687 -0.05909 0.08030 D46 0.57088 -0.00009 0.03623 -0.00650 0.03079 0.60167 D47 -1.32544 -0.00014 0.03229 -0.00793 0.02379 -1.30165 Item Value Threshold Converged? Maximum Force 0.005161 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.197605 0.001800 NO RMS Displacement 0.040767 0.001200 NO Predicted change in Energy=-4.292000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183593 0.582819 -0.100144 2 6 0 -0.789782 0.570704 -0.162073 3 6 0 -0.063221 1.761392 -0.021285 4 6 0 -0.739875 2.978940 0.183641 5 6 0 -2.144735 2.977034 0.261436 6 6 0 -2.860041 1.788194 0.117990 7 1 0 -2.742983 -0.343596 -0.215685 8 1 0 -0.263577 -0.370414 -0.318762 9 1 0 -2.679693 3.910389 0.427204 10 1 0 -3.947706 1.798563 0.174486 11 6 0 1.437421 1.731357 -0.047030 12 1 0 1.854338 2.107908 -1.000805 13 1 0 1.858864 0.728219 0.163471 14 6 0 -0.012098 4.271348 0.282872 15 1 0 -0.587447 5.022610 0.856076 16 1 0 0.099262 4.709004 -0.736134 17 16 0 1.652259 4.169317 1.048358 18 8 0 1.942201 2.520399 1.043156 19 8 0 2.521772 4.817833 0.059211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395239 0.000000 3 C 2.427187 1.401946 0.000000 4 C 2.811806 2.433435 1.407934 0.000000 5 C 2.421677 2.793864 2.427018 1.407013 0.000000 6 C 1.399319 2.417993 2.800414 2.432547 1.394841 7 H 1.088352 2.157269 3.413194 3.900146 3.407657 8 H 2.154741 1.089563 2.161766 3.420152 3.883399 9 H 3.405428 3.882333 3.415444 2.165598 1.088491 10 H 2.159989 3.404907 3.889593 3.418121 2.155704 11 C 3.799171 2.514116 1.501163 2.519978 3.805089 12 H 4.409306 3.171410 2.180955 2.981871 4.282664 13 H 4.053652 2.673222 2.189976 3.437964 4.592991 14 C 4.297364 3.807562 2.528834 1.486548 2.494764 15 H 4.813916 4.571327 3.417618 2.156847 2.638772 16 H 4.758289 4.271472 3.037404 2.131492 3.005060 17 S 5.375481 4.514280 3.144060 2.808388 4.056839 18 O 4.699311 3.566176 2.393917 2.853517 4.186005 19 O 6.332551 5.390127 4.003810 3.746379 5.020530 6 7 8 9 10 6 C 0.000000 7 H 2.160919 0.000000 8 H 3.404698 2.481692 0.000000 9 H 2.152173 4.302755 4.971857 0.000000 10 H 1.089181 2.488460 4.303552 2.476193 0.000000 11 C 4.301004 4.670080 2.717475 4.682276 5.390100 12 H 4.855851 5.268932 3.330590 5.083856 5.927961 13 H 4.836702 4.740205 2.438094 5.549258 5.904407 14 C 3.782065 5.385535 4.687340 2.695772 4.649239 15 H 4.021305 5.881425 5.529000 2.407999 4.706419 16 H 4.244777 5.820480 5.109436 3.116686 5.067331 17 S 5.186153 6.425133 5.113571 4.383912 6.143593 18 O 4.945056 5.633657 3.882921 4.865529 5.997219 19 O 6.176251 7.377910 5.900758 5.292836 7.140268 11 12 13 14 15 11 C 0.000000 12 H 1.106932 0.000000 13 H 1.108247 1.805298 0.000000 14 C 2.943042 3.132392 4.008556 0.000000 15 H 3.968380 4.231525 4.990584 1.106338 0.000000 16 H 3.336453 3.148975 4.444338 1.114593 1.762115 17 S 2.681359 2.913643 3.559055 1.834792 2.404447 18 O 1.437323 2.087018 1.998174 2.731874 3.563029 19 O 3.273140 2.985431 4.144305 2.601763 3.216236 16 17 18 19 16 H 0.000000 17 S 2.426411 0.000000 18 O 3.369315 1.674224 0.000000 19 O 2.552053 1.468005 2.565591 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 -3.170384 0.477734 -0.023969 2 6 0 -2.047232 1.292666 0.121311 3 6 0 -0.765550 0.728539 0.188405 4 6 0 -0.606112 -0.668109 0.109457 5 6 0 -1.744146 -1.479165 -0.054094 6 6 0 -3.015940 -0.909879 -0.117616 7 1 0 -4.163539 0.920505 -0.069873 8 1 0 -2.167659 2.373916 0.180838 9 1 0 -1.634074 -2.559805 -0.124191 10 1 0 -3.890834 -1.547183 -0.238940 11 6 0 0.439360 1.616665 0.302039 12 1 0 0.869626 1.621804 1.321913 13 1 0 0.245507 2.660331 -0.016384 14 6 0 0.728521 -1.311288 0.231526 15 1 0 0.755258 -2.297738 -0.268659 16 1 0 0.935385 -1.526441 1.305414 17 16 0 2.127876 -0.330770 -0.436943 18 8 0 1.435394 1.180237 -0.637824 19 8 0 3.076256 -0.284744 0.682653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4162206 0.6884192 0.5674885 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 341.1571022430 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 -0.001106 0.001130 0.000660 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787778843805E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-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 0.000012952 -0.000266883 -0.000038971 2 6 -0.000031614 -0.000073034 0.000012509 3 6 -0.000349995 0.000533154 0.000003080 4 6 0.000204930 0.000142242 0.000697531 5 6 0.000120328 0.000024525 0.000029165 6 6 -0.000141012 0.000238942 0.000002896 7 1 -0.000026823 -0.000023134 -0.000025591 8 1 0.000027276 -0.000036023 -0.000011910 9 1 0.000000581 0.000026833 -0.000005041 10 1 -0.000032296 0.000001838 0.000011058 11 6 0.000967008 0.001942266 0.002176926 12 1 0.000077108 0.000021738 -0.000157893 13 1 0.000111434 -0.000145517 -0.000100126 14 6 -0.001147257 -0.000951374 -0.001856516 15 1 -0.000008148 0.000199424 0.000057923 16 1 -0.000054725 0.000034467 0.000120323 17 16 0.001884306 0.001128546 0.000195365 18 8 -0.000666860 -0.002305958 -0.002035613 19 8 -0.000947192 -0.000492051 0.000924883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002305958 RMS 0.000762592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002476731 RMS 0.000357005 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -1.28D-05 DEPred=-4.29D-05 R= 2.99D-01 Trust test= 2.99D-01 RLast= 2.70D-01 DXMaxT set to 2.75D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00067 0.00677 0.01210 0.01510 0.01595 Eigenvalues --- 0.02135 0.02152 0.02155 0.02156 0.02159 Eigenvalues --- 0.02161 0.03797 0.04661 0.06448 0.07246 Eigenvalues --- 0.07436 0.09680 0.10820 0.13171 0.13336 Eigenvalues --- 0.15202 0.16000 0.16004 0.16019 0.16205 Eigenvalues --- 0.18270 0.20253 0.21992 0.22032 0.22666 Eigenvalues --- 0.24082 0.25211 0.30324 0.32576 0.33710 Eigenvalues --- 0.33727 0.33740 0.33833 0.34803 0.37207 Eigenvalues --- 0.37291 0.38382 0.42137 0.42681 0.45214 Eigenvalues --- 0.46336 0.46580 0.49689 0.56545 1.15194 Eigenvalues --- 2.85350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.88020774D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.28208 1.88551 -3.52062 3.62557 -1.27255 Iteration 1 RMS(Cart)= 0.00807222 RMS(Int)= 0.00127504 Iteration 2 RMS(Cart)= 0.00005897 RMS(Int)= 0.00127412 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00127412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63662 0.00013 0.00038 0.00002 0.00009 2.63670 R2 2.64433 0.00026 0.00104 -0.00058 -0.00007 2.64426 R3 2.05669 0.00004 -0.00013 0.00007 -0.00005 2.05663 R4 2.64929 0.00022 0.00035 -0.00073 -0.00017 2.64912 R5 2.05898 0.00005 -0.00002 -0.00004 -0.00006 2.05891 R6 2.66061 -0.00049 -0.00051 -0.00046 -0.00027 2.66034 R7 2.83679 0.00040 0.00199 -0.00087 0.00038 2.83716 R8 2.65887 -0.00007 -0.00008 -0.00030 -0.00006 2.65881 R9 2.80917 -0.00076 -0.00262 0.00137 -0.00038 2.80879 R10 2.63587 0.00002 -0.00006 0.00026 0.00000 2.63586 R11 2.05695 0.00002 -0.00012 0.00006 -0.00007 2.05688 R12 2.05825 0.00003 -0.00006 0.00004 -0.00002 2.05823 R13 2.09180 0.00017 -0.00089 0.00047 -0.00043 2.09137 R14 2.09428 0.00016 0.00006 -0.00006 0.00000 2.09428 R15 2.71615 -0.00248 0.00177 -0.00198 -0.00123 2.71492 R16 2.09068 0.00017 -0.00277 0.00104 -0.00173 2.08895 R17 2.10628 -0.00010 0.00210 -0.00094 0.00117 2.10744 R18 3.46725 0.00125 -0.00017 0.00032 0.00106 3.46832 R19 3.16382 0.00062 -0.00271 0.00338 0.00028 3.16410 R20 2.77413 -0.00140 -0.00006 0.00052 0.00046 2.77458 A1 2.09130 -0.00010 0.00024 0.00000 0.00005 2.09134 A2 2.09595 0.00006 -0.00029 0.00011 -0.00009 2.09587 A3 2.09592 0.00004 0.00005 -0.00011 0.00004 2.09596 A4 2.10121 0.00001 -0.00088 0.00008 -0.00025 2.10096 A5 2.09017 0.00000 0.00028 0.00004 0.00004 2.09022 A6 2.09180 -0.00001 0.00060 -0.00012 0.00021 2.09201 A7 2.09440 -0.00005 0.00035 0.00007 0.00025 2.09465 A8 2.09365 -0.00001 0.00200 0.00106 0.00077 2.09442 A9 2.09466 0.00006 -0.00249 -0.00107 -0.00100 2.09366 A10 2.07915 0.00020 0.00087 0.00004 0.00004 2.07919 A11 2.12500 -0.00019 -0.00353 -0.00126 -0.00078 2.12422 A12 2.07866 -0.00001 0.00262 0.00125 0.00073 2.07939 A13 2.10308 0.00001 -0.00088 -0.00007 -0.00018 2.10291 A14 2.09206 -0.00002 0.00040 0.00004 0.00006 2.09211 A15 2.08801 0.00001 0.00048 0.00003 0.00012 2.08813 A16 2.09706 -0.00008 0.00030 -0.00012 0.00009 2.09716 A17 2.09327 0.00004 -0.00001 -0.00005 -0.00001 2.09326 A18 2.09285 0.00004 -0.00029 0.00017 -0.00008 2.09277 A19 1.96544 -0.00005 -0.00054 -0.00022 -0.00047 1.96498 A20 1.97687 -0.00006 0.00108 -0.00055 -0.00018 1.97668 A21 1.90401 0.00033 -0.00033 -0.00079 0.00009 1.90410 A22 1.90535 -0.00005 0.00164 -0.00073 0.00106 1.90641 A23 1.91189 0.00008 -0.00133 0.00159 0.00010 1.91199 A24 1.79187 -0.00025 -0.00081 0.00089 -0.00060 1.79127 A25 1.95018 -0.00010 0.00417 0.00047 0.00280 1.95298 A26 1.90632 0.00023 -0.00134 0.00125 -0.00172 1.90460 A27 2.00821 -0.00004 -0.00718 -0.00093 -0.00215 2.00607 A28 1.83278 -0.00006 -0.00132 0.00004 -0.00057 1.83221 A29 1.86852 -0.00005 0.00495 -0.00091 0.00153 1.87005 A30 1.88876 0.00003 0.00142 0.00013 0.00021 1.88897 A31 1.78295 -0.00039 -0.00643 -0.00063 -0.00043 1.78252 A32 1.80453 -0.00015 -0.00046 0.00096 -0.00041 1.80412 A33 1.90754 0.00002 0.00177 0.00113 0.00163 1.90917 A34 2.07397 0.00006 0.00184 -0.00088 0.00398 2.07795 D1 -0.01193 0.00000 -0.00035 0.00041 0.00016 -0.01177 D2 3.12746 -0.00003 0.00048 -0.00038 0.00026 3.12773 D3 3.13556 0.00001 -0.00067 0.00093 0.00026 3.13582 D4 -0.00823 -0.00002 0.00016 0.00014 0.00037 -0.00786 D5 0.00995 0.00004 -0.00027 -0.00006 -0.00036 0.00958 D6 -3.13320 0.00000 -0.00168 0.00105 -0.00071 -3.13391 D7 -3.13754 0.00003 0.00005 -0.00058 -0.00047 -3.13801 D8 0.00250 -0.00001 -0.00136 0.00053 -0.00081 0.00168 D9 -0.00027 -0.00007 0.00067 -0.00045 0.00019 -0.00007 D10 3.10860 -0.00005 -0.00153 0.00192 0.00075 3.10935 D11 -3.13966 -0.00004 -0.00016 0.00033 0.00009 -3.13957 D12 -0.03079 -0.00002 -0.00236 0.00271 0.00065 -0.03015 D13 0.01427 0.00010 -0.00039 0.00015 -0.00034 0.01393 D14 -3.09762 0.00024 0.00106 -0.00134 0.00006 -3.09756 D15 -3.09457 0.00008 0.00145 -0.00227 -0.00093 -3.09550 D16 0.07672 0.00023 0.00290 -0.00376 -0.00054 0.07619 D17 1.83077 0.00003 -0.00134 0.00466 0.00303 1.83380 D18 -0.34198 0.00019 -0.00427 0.00626 0.00212 -0.33986 D19 -2.32582 0.00033 -0.00366 0.00598 0.00291 -2.32292 D20 -1.34356 0.00005 -0.00334 0.00706 0.00361 -1.33995 D21 2.76688 0.00020 -0.00627 0.00866 0.00270 2.76958 D22 0.78304 0.00035 -0.00566 0.00837 0.00349 0.78652 D23 -0.01630 -0.00006 -0.00023 0.00020 0.00014 -0.01616 D24 3.13345 0.00002 0.00064 -0.00040 0.00035 3.13380 D25 3.09639 -0.00020 -0.00178 0.00161 -0.00027 3.09611 D26 -0.03705 -0.00013 -0.00092 0.00101 -0.00006 -0.03711 D27 -2.71074 0.00002 -0.00948 -0.00343 -0.01408 -2.72483 D28 1.55236 0.00002 -0.00966 -0.00451 -0.01396 1.53840 D29 -0.57536 -0.00017 -0.00533 -0.00498 -0.01142 -0.58678 D30 0.46054 0.00016 -0.00798 -0.00489 -0.01368 0.44687 D31 -1.55954 0.00016 -0.00816 -0.00598 -0.01355 -1.57309 D32 2.59593 -0.00002 -0.00383 -0.00645 -0.01101 2.58492 D33 0.00426 -0.00001 0.00055 -0.00025 0.00022 0.00447 D34 -3.13578 0.00003 0.00197 -0.00135 0.00056 -3.13522 D35 3.13771 -0.00008 -0.00031 0.00035 0.00000 3.13771 D36 -0.00233 -0.00005 0.00110 -0.00076 0.00034 -0.00198 D37 -1.13350 -0.00010 0.00996 -0.00223 0.00649 -1.12701 D38 1.02518 0.00011 0.00832 -0.00199 0.00602 1.03120 D39 3.04811 -0.00004 0.00922 -0.00171 0.00698 3.05509 D40 0.23655 0.00046 0.00924 0.00874 0.01799 0.25454 D41 2.21747 0.00029 0.00874 0.01006 0.01946 2.23693 D42 2.41525 0.00026 0.01327 0.00800 0.02134 2.43659 D43 -1.88701 0.00009 0.01276 0.00932 0.02281 -1.86420 D44 -1.90063 0.00017 0.01491 0.00766 0.02153 -1.87909 D45 0.08030 0.00000 0.01440 0.00898 0.02300 0.10330 D46 0.60167 -0.00015 -0.01107 -0.00576 -0.01588 0.58579 D47 -1.30165 0.00019 -0.00834 -0.00695 -0.01579 -1.31744 Item Value Threshold Converged? Maximum Force 0.002477 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.048197 0.001800 NO RMS Displacement 0.008088 0.001200 NO Predicted change in Energy=-2.415209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184460 0.582230 -0.096917 2 6 0 -0.790726 0.569808 -0.161486 3 6 0 -0.064031 1.760588 -0.023080 4 6 0 -0.739997 2.978280 0.182293 5 6 0 -2.144684 2.976776 0.262585 6 6 0 -2.860322 1.787884 0.121261 7 1 0 -2.744127 -0.344243 -0.210356 8 1 0 -0.264969 -0.371477 -0.318453 9 1 0 -2.679166 3.910353 0.428407 10 1 0 -3.947899 1.798536 0.179145 11 6 0 1.436771 1.731889 -0.052427 12 1 0 1.850565 2.111259 -1.006182 13 1 0 1.859387 0.728692 0.155426 14 6 0 -0.010909 4.269923 0.278799 15 1 0 -0.587793 5.028077 0.839483 16 1 0 0.110519 4.698244 -0.743694 17 16 0 1.647356 4.166178 1.058490 18 8 0 1.943339 2.518304 1.037974 19 8 0 2.522509 4.830721 0.084716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395284 0.000000 3 C 2.426973 1.401856 0.000000 4 C 2.811669 2.433412 1.407793 0.000000 5 C 2.421709 2.794017 2.426898 1.406980 0.000000 6 C 1.399282 2.418032 2.800147 2.432395 1.394839 7 H 1.088324 2.157232 3.412961 3.899983 3.407664 8 H 2.154781 1.089530 2.161787 3.420127 3.883520 9 H 3.405452 3.882450 3.415298 2.165574 1.088455 10 H 2.159936 3.404929 3.889314 3.417958 2.155643 11 C 3.799607 2.514771 1.501363 2.519306 3.804707 12 H 4.409775 3.172697 2.180628 2.979129 4.280292 13 H 4.054359 2.673720 2.190025 3.437756 4.593250 14 C 4.297041 3.806944 2.527987 1.486346 2.495093 15 H 4.815781 4.573761 3.419770 2.157947 2.639045 16 H 4.756766 4.265583 3.029782 2.130518 3.010314 17 S 5.372379 4.512922 3.144122 2.806827 4.053111 18 O 4.698413 3.565173 2.393638 2.853780 4.186091 19 O 6.343360 5.403103 4.015909 3.753000 5.025081 6 7 8 9 10 6 C 0.000000 7 H 2.160888 0.000000 8 H 3.404709 2.481663 0.000000 9 H 2.152216 4.302770 4.971943 0.000000 10 H 1.089168 2.488429 4.303548 2.476204 0.000000 11 C 4.300966 4.670672 2.718610 4.681650 5.390059 12 H 4.854704 5.270107 3.333532 5.080674 5.926633 13 H 4.837221 4.741026 2.438816 5.549410 5.905057 14 C 3.782128 5.385191 4.686561 2.696529 4.649470 15 H 4.022323 5.883346 5.531746 2.406685 4.707047 16 H 4.247851 5.818946 5.101362 3.126809 5.072544 17 S 5.182069 6.421760 5.113049 4.379640 6.138880 18 O 4.944597 5.632481 3.881669 4.865894 5.996861 19 O 6.183451 7.389505 5.915695 5.293640 7.146275 11 12 13 14 15 11 C 0.000000 12 H 1.106705 0.000000 13 H 1.108247 1.805797 0.000000 14 C 2.940596 3.126674 4.006688 0.000000 15 H 3.969788 4.226097 4.994130 1.105422 0.000000 16 H 3.322056 3.128762 4.429932 1.115210 1.761499 17 S 2.684073 2.920079 3.560449 1.835354 2.405561 18 O 1.436674 2.086352 1.997160 2.731960 3.570013 19 O 3.286395 3.006167 4.155884 2.601993 3.206650 16 17 18 19 16 H 0.000000 17 S 2.427515 0.000000 18 O 3.359421 1.674371 0.000000 19 O 2.553724 1.468246 2.567375 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 -3.171312 0.474336 -0.029786 2 6 0 -2.049962 1.291245 0.118701 3 6 0 -0.767847 0.728961 0.190934 4 6 0 -0.605884 -0.667353 0.113753 5 6 0 -1.741982 -1.480440 -0.052873 6 6 0 -3.014392 -0.913106 -0.121277 7 1 0 -4.164920 0.915558 -0.079943 8 1 0 -2.172294 2.372326 0.176795 9 1 0 -1.629963 -2.560950 -0.121323 10 1 0 -3.887906 -1.551928 -0.244427 11 6 0 0.436220 1.617992 0.308996 12 1 0 0.863930 1.620946 1.329707 13 1 0 0.242171 2.661915 -0.008463 14 6 0 0.729624 -1.307150 0.241448 15 1 0 0.759354 -2.299770 -0.244126 16 1 0 0.937569 -1.506930 1.318732 17 16 0 2.124732 -0.329041 -0.440827 18 8 0 1.434255 1.184657 -0.629182 19 8 0 3.086938 -0.291335 0.667544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4175245 0.6880603 0.5670456 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 341.1204249249 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 -0.000263 -0.000173 -0.000370 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788027609408E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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 0.000059288 -0.000302943 -0.000029379 2 6 -0.000064879 -0.000083220 0.000019630 3 6 -0.000154484 0.000454214 -0.000071445 4 6 -0.000038381 0.000264779 0.000868748 5 6 0.000122249 0.000026984 0.000028409 6 6 -0.000177449 0.000265140 -0.000009908 7 1 -0.000041111 -0.000034008 -0.000037881 8 1 0.000040439 -0.000040912 -0.000009162 9 1 -0.000007444 0.000039291 0.000006895 10 1 -0.000045919 -0.000004401 0.000030716 11 6 0.000720433 0.001920552 0.002054770 12 1 0.000127620 0.000005817 -0.000229117 13 1 0.000134599 -0.000184618 -0.000170609 14 6 -0.000672550 -0.001183869 -0.002487148 15 1 -0.000186892 0.000338607 0.000282034 16 1 -0.000025568 0.000076687 0.000377755 17 16 0.001908320 0.001216674 -0.000088284 18 8 -0.000500112 -0.002029295 -0.001664402 19 8 -0.001198155 -0.000745478 0.001128378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002487148 RMS 0.000770402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002158321 RMS 0.000353928 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 DE= -2.49D-05 DEPred=-2.42D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 4.6286D+00 1.9954D-01 Trust test= 1.03D+00 RLast= 6.65D-02 DXMaxT set to 2.75D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00065 0.00676 0.01225 0.01505 0.01579 Eigenvalues --- 0.02146 0.02150 0.02155 0.02155 0.02158 Eigenvalues --- 0.02163 0.03877 0.05061 0.06455 0.07309 Eigenvalues --- 0.07789 0.09898 0.10930 0.13143 0.13251 Eigenvalues --- 0.15159 0.16000 0.16005 0.16019 0.16178 Eigenvalues --- 0.18577 0.20194 0.21840 0.22005 0.22663 Eigenvalues --- 0.24094 0.25181 0.30269 0.32515 0.33675 Eigenvalues --- 0.33726 0.33741 0.33824 0.33885 0.37223 Eigenvalues --- 0.37377 0.38611 0.41663 0.42429 0.44652 Eigenvalues --- 0.46234 0.46566 0.47863 0.56571 0.88421 Eigenvalues --- 2.86892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.95174032D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.46805 -4.51770 1.30095 -1.29463 1.04333 Iteration 1 RMS(Cart)= 0.03782254 RMS(Int)= 0.00110293 Iteration 2 RMS(Cart)= 0.00111951 RMS(Int)= 0.00064686 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00064686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63670 0.00014 0.00091 -0.00013 0.00061 2.63732 R2 2.64426 0.00033 0.00067 -0.00011 0.00028 2.64454 R3 2.05663 0.00005 -0.00008 0.00007 0.00000 2.05663 R4 2.64912 0.00024 -0.00056 -0.00055 -0.00101 2.64812 R5 2.05891 0.00006 -0.00009 -0.00006 -0.00014 2.05877 R6 2.66034 -0.00036 -0.00061 0.00059 0.00041 2.66075 R7 2.83716 0.00037 0.00180 -0.00061 0.00086 2.83803 R8 2.65881 -0.00006 -0.00112 -0.00005 -0.00101 2.65780 R9 2.80879 -0.00073 -0.00382 0.00116 -0.00220 2.80659 R10 2.63586 0.00005 0.00045 0.00010 0.00044 2.63630 R11 2.05688 0.00004 -0.00021 0.00006 -0.00015 2.05674 R12 2.05823 0.00005 0.00001 0.00004 0.00005 2.05828 R13 2.09137 0.00025 -0.00120 0.00051 -0.00069 2.09068 R14 2.09428 0.00019 -0.00035 0.00027 -0.00008 2.09421 R15 2.71492 -0.00216 0.00149 -0.00194 -0.00095 2.71397 R16 2.08895 0.00047 -0.00351 0.00167 -0.00184 2.08710 R17 2.10744 -0.00032 0.00221 -0.00141 0.00079 2.10823 R18 3.46832 0.00107 0.00248 0.00033 0.00321 3.47153 R19 3.16410 0.00045 -0.00209 0.00281 0.00045 3.16455 R20 2.77458 -0.00180 -0.00033 0.00047 0.00014 2.77472 A1 2.09134 -0.00008 0.00047 0.00026 0.00064 2.09198 A2 2.09587 0.00005 -0.00044 0.00000 -0.00040 2.09547 A3 2.09596 0.00003 -0.00003 -0.00026 -0.00024 2.09572 A4 2.10096 0.00002 -0.00171 0.00000 -0.00141 2.09955 A5 2.09022 0.00001 0.00063 0.00020 0.00068 2.09090 A6 2.09201 -0.00003 0.00108 -0.00021 0.00073 2.09273 A7 2.09465 -0.00008 0.00089 -0.00018 0.00060 2.09526 A8 2.09442 -0.00001 0.00689 0.00047 0.00613 2.10055 A9 2.09366 0.00009 -0.00790 -0.00036 -0.00687 2.08680 A10 2.07919 0.00023 0.00142 0.00024 0.00121 2.08040 A11 2.12422 -0.00033 -0.00915 -0.00190 -0.00897 2.11525 A12 2.07939 0.00009 0.00764 0.00172 0.00773 2.08711 A13 2.10291 -0.00001 -0.00172 -0.00030 -0.00162 2.10129 A14 2.09211 -0.00001 0.00082 0.00015 0.00078 2.09289 A15 2.08813 0.00002 0.00089 0.00016 0.00084 2.08898 A16 2.09716 -0.00008 0.00064 -0.00002 0.00058 2.09774 A17 2.09326 0.00004 -0.00014 -0.00011 -0.00023 2.09302 A18 2.09277 0.00004 -0.00050 0.00013 -0.00035 2.09242 A19 1.96498 -0.00004 0.00058 -0.00065 0.00005 1.96503 A20 1.97668 -0.00007 0.00277 -0.00121 0.00122 1.97790 A21 1.90410 0.00034 -0.00530 0.00121 -0.00342 1.90068 A22 1.90641 -0.00010 0.00205 -0.00141 0.00074 1.90715 A23 1.91199 0.00010 -0.00015 0.00115 0.00095 1.91294 A24 1.79127 -0.00025 -0.00026 0.00119 0.00048 1.79175 A25 1.95298 -0.00017 0.00824 -0.00033 0.00701 1.96000 A26 1.90460 0.00033 0.00005 0.00260 0.00181 1.90642 A27 2.00607 0.00001 -0.01276 -0.00168 -0.01145 1.99462 A28 1.83221 -0.00006 -0.00297 -0.00027 -0.00291 1.82931 A29 1.87005 -0.00010 0.00528 -0.00052 0.00352 1.87357 A30 1.88897 -0.00002 0.00296 0.00030 0.00262 1.89158 A31 1.78252 -0.00026 -0.00708 0.00065 -0.00321 1.77930 A32 1.80412 -0.00022 -0.00278 0.00031 -0.00290 1.80122 A33 1.90917 -0.00002 0.00353 -0.00012 0.00279 1.91196 A34 2.07795 -0.00011 0.00434 0.00053 0.00653 2.08448 D1 -0.01177 0.00001 -0.00069 -0.00003 -0.00066 -0.01243 D2 3.12773 -0.00003 0.00026 -0.00152 -0.00118 3.12655 D3 3.13582 0.00001 -0.00079 0.00059 -0.00018 3.13564 D4 -0.00786 -0.00003 0.00016 -0.00090 -0.00070 -0.00856 D5 0.00958 0.00004 0.00005 0.00001 0.00004 0.00963 D6 -3.13391 0.00001 -0.00124 0.00153 0.00025 -3.13365 D7 -3.13801 0.00004 0.00014 -0.00061 -0.00043 -3.13844 D8 0.00168 0.00000 -0.00115 0.00092 -0.00022 0.00146 D9 -0.00007 -0.00008 0.00060 0.00020 0.00077 0.00070 D10 3.10935 -0.00006 -0.00209 -0.00198 -0.00387 3.10548 D11 -3.13957 -0.00004 -0.00035 0.00170 0.00129 -3.13828 D12 -0.03015 -0.00002 -0.00304 -0.00049 -0.00335 -0.03350 D13 0.01393 0.00010 0.00016 -0.00036 -0.00024 0.01369 D14 -3.09756 0.00027 0.00342 -0.00248 0.00117 -3.09639 D15 -3.09550 0.00009 0.00237 0.00181 0.00412 -3.09138 D16 0.07619 0.00025 0.00564 -0.00031 0.00553 0.08172 D17 1.83380 0.00003 0.02541 0.00465 0.02992 1.86372 D18 -0.33986 0.00024 0.01975 0.00805 0.02791 -0.31195 D19 -2.32292 0.00037 0.02184 0.00653 0.02876 -2.29416 D20 -1.33995 0.00004 0.02299 0.00247 0.02544 -1.31450 D21 2.76958 0.00026 0.01732 0.00587 0.02343 2.79301 D22 0.78652 0.00039 0.01942 0.00435 0.02428 0.81081 D23 -0.01616 -0.00005 -0.00080 0.00035 -0.00036 -0.01653 D24 3.13380 0.00001 0.00062 -0.00115 -0.00047 3.13333 D25 3.09611 -0.00022 -0.00430 0.00235 -0.00204 3.09407 D26 -0.03711 -0.00016 -0.00289 0.00085 -0.00215 -0.03926 D27 -2.72483 0.00002 -0.05742 -0.00650 -0.06453 -2.78936 D28 1.53840 -0.00001 -0.05867 -0.00757 -0.06617 1.47223 D29 -0.58678 -0.00024 -0.05359 -0.00877 -0.06302 -0.64980 D30 0.44687 0.00019 -0.05404 -0.00859 -0.06300 0.38386 D31 -1.57309 0.00015 -0.05528 -0.00966 -0.06465 -1.63774 D32 2.58492 -0.00008 -0.05020 -0.01087 -0.06150 2.52342 D33 0.00447 -0.00002 0.00070 -0.00018 0.00047 0.00494 D34 -3.13522 0.00001 0.00199 -0.00170 0.00026 -3.13496 D35 3.13771 -0.00009 -0.00071 0.00132 0.00057 3.13829 D36 -0.00198 -0.00005 0.00058 -0.00020 0.00037 -0.00161 D37 -1.12701 -0.00011 0.00722 0.00430 0.01096 -1.11605 D38 1.03120 0.00013 0.00445 0.00503 0.00940 1.04060 D39 3.05509 -0.00006 0.00659 0.00450 0.01088 3.06597 D40 0.25454 0.00049 0.06780 0.01370 0.08155 0.33609 D41 2.23693 0.00031 0.06819 0.01391 0.08247 2.31939 D42 2.43659 0.00020 0.07370 0.01168 0.08541 2.52200 D43 -1.86420 0.00002 0.07409 0.01189 0.08633 -1.77787 D44 -1.87909 0.00007 0.07428 0.01126 0.08501 -1.79408 D45 0.10330 -0.00011 0.07467 0.01147 0.08593 0.18923 D46 0.58579 -0.00017 -0.04743 -0.01224 -0.05921 0.52658 D47 -1.31744 0.00020 -0.04245 -0.01283 -0.05551 -1.37295 Item Value Threshold Converged? Maximum Force 0.002158 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.218539 0.001800 NO RMS Displacement 0.038022 0.001200 NO Predicted change in Energy=-8.243077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.187616 0.579371 -0.080994 2 6 0 -0.794362 0.566543 -0.161016 3 6 0 -0.068117 1.758477 -0.036229 4 6 0 -0.742787 2.976697 0.171740 5 6 0 -2.145913 2.976135 0.268308 6 6 0 -2.861801 1.785681 0.139688 7 1 0 -2.748162 -0.347791 -0.183978 8 1 0 -0.269755 -0.375161 -0.318792 9 1 0 -2.678753 3.910099 0.436705 10 1 0 -3.948696 1.795708 0.209707 11 6 0 1.433071 1.740158 -0.075767 12 1 0 1.838183 2.144150 -1.022690 13 1 0 1.864632 0.736081 0.107821 14 6 0 -0.002925 4.262051 0.250713 15 1 0 -0.586984 5.051416 0.756261 16 1 0 0.169185 4.650915 -0.780689 17 16 0 1.619332 4.148699 1.105234 18 8 0 1.936948 2.506226 1.029599 19 8 0 2.525884 4.866565 0.200362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395609 0.000000 3 C 2.425814 1.401324 0.000000 4 C 2.810441 2.433563 1.408010 0.000000 5 C 2.422443 2.795915 2.427482 1.406445 0.000000 6 C 1.399432 2.418889 2.799350 2.431002 1.395070 7 H 1.088322 2.157282 3.411866 3.898754 3.408188 8 H 2.155428 1.089455 2.161691 3.420429 3.885336 9 H 3.406315 3.884272 3.415929 2.165504 1.088378 10 H 2.159951 3.405599 3.888543 3.416728 2.155660 11 C 3.802214 2.519146 1.501820 2.514885 3.801993 12 H 4.420677 3.187730 2.180786 2.963310 4.269882 13 H 4.059671 2.677922 2.191247 3.438471 4.596528 14 C 4.294769 3.801667 2.520807 1.485182 2.499257 15 H 4.823092 4.582411 3.426473 2.161111 2.641051 16 H 4.756213 4.241994 2.996120 2.131154 3.043840 17 S 5.351644 4.501239 3.140634 2.797250 4.031429 18 O 4.685960 3.555277 2.390691 2.852761 4.179729 19 O 6.377796 5.444705 4.055247 3.775795 5.040240 6 7 8 9 10 6 C 0.000000 7 H 2.160874 0.000000 8 H 3.405605 2.482221 0.000000 9 H 2.152877 4.303451 4.973681 0.000000 10 H 1.089194 2.488144 4.304253 2.476880 0.000000 11 C 4.300514 4.674820 2.726399 4.677431 5.389620 12 H 4.854841 5.286564 3.359435 5.064693 5.926904 13 H 4.841679 4.747398 2.443863 5.552018 5.909990 14 C 3.783901 5.382928 4.679665 2.705276 4.653347 15 H 4.027404 5.891195 5.541129 2.404208 4.711631 16 H 4.271246 5.818422 5.066306 3.184589 5.107841 17 S 5.157198 6.399647 5.105077 4.356305 6.110767 18 O 4.933470 5.618580 3.871704 4.860769 5.984803 19 O 6.206664 7.426491 5.963289 5.297067 7.165922 11 12 13 14 15 11 C 0.000000 12 H 1.106340 0.000000 13 H 1.108206 1.805938 0.000000 14 C 2.920379 3.081678 3.992574 0.000000 15 H 3.967029 4.183097 5.005299 1.104447 0.000000 16 H 3.250666 3.021256 4.357742 1.115629 1.759093 17 S 2.688964 2.931583 3.563842 1.837055 2.409255 18 O 1.436171 2.086323 1.997078 2.729961 3.594849 19 O 3.323388 3.062733 4.184103 2.600547 3.167513 16 17 18 19 16 H 0.000000 17 S 2.431430 0.000000 18 O 3.316899 1.674610 0.000000 19 O 2.561834 1.468319 2.570151 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 -3.171221 0.463515 -0.057821 2 6 0 -2.057043 1.287195 0.109162 3 6 0 -0.774848 0.730501 0.208050 4 6 0 -0.605006 -0.665488 0.138322 5 6 0 -1.732515 -1.485394 -0.047597 6 6 0 -3.005980 -0.923586 -0.141817 7 1 0 -4.165851 0.899571 -0.128621 8 1 0 -2.185423 2.367850 0.160313 9 1 0 -1.613748 -2.565418 -0.110901 10 1 0 -3.874110 -1.566795 -0.279575 11 6 0 0.429514 1.617765 0.341230 12 1 0 0.857352 1.603171 1.361392 13 1 0 0.237111 2.666825 0.040274 14 6 0 0.734845 -1.286273 0.297040 15 1 0 0.776458 -2.306631 -0.123601 16 1 0 0.953125 -1.416488 1.383330 17 16 0 2.106685 -0.325998 -0.458403 18 8 0 1.424648 1.196416 -0.604688 19 8 0 3.125557 -0.308358 0.598740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4234795 0.6879844 0.5669262 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 341.1041579082 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 -0.000121 -0.000890 -0.001233 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788999921286E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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 0.000035889 -0.000176787 -0.000004502 2 6 -0.000080643 -0.000054137 0.000037705 3 6 0.000165175 0.000240396 -0.000016276 4 6 -0.000393424 0.000345890 0.000724444 5 6 0.000195441 0.000021944 0.000018635 6 6 -0.000130869 0.000112581 -0.000010352 7 1 -0.000053303 -0.000033918 -0.000047066 8 1 0.000038049 -0.000040395 -0.000028270 9 1 -0.000001064 0.000040845 -0.000002389 10 1 -0.000043629 -0.000016564 0.000031291 11 6 0.000297170 0.001612186 0.001803647 12 1 0.000190592 -0.000018511 -0.000251421 13 1 0.000105129 -0.000154294 -0.000193088 14 6 -0.000263175 -0.001056278 -0.002687192 15 1 -0.000365699 0.000404823 0.000459368 16 1 -0.000006292 0.000095261 0.000692872 17 16 0.001873443 0.001674648 -0.000636813 18 8 -0.000145826 -0.001906424 -0.001249825 19 8 -0.001416962 -0.001091267 0.001359234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687192 RMS 0.000766766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002246015 RMS 0.000348147 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 DE= -9.72D-05 DEPred=-8.24D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 4.6286D+00 8.4374D-01 Trust test= 1.18D+00 RLast= 2.81D-01 DXMaxT set to 2.75D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00067 0.00672 0.01214 0.01512 0.01587 Eigenvalues --- 0.02147 0.02151 0.02155 0.02155 0.02158 Eigenvalues --- 0.02163 0.03861 0.05050 0.06480 0.07206 Eigenvalues --- 0.07934 0.09972 0.10849 0.12996 0.13203 Eigenvalues --- 0.15229 0.16000 0.16005 0.16019 0.16146 Eigenvalues --- 0.18356 0.19937 0.21665 0.22004 0.22669 Eigenvalues --- 0.23960 0.25163 0.29921 0.31288 0.32723 Eigenvalues --- 0.33717 0.33727 0.33740 0.33839 0.37224 Eigenvalues --- 0.37472 0.38656 0.40476 0.42348 0.44208 Eigenvalues --- 0.46244 0.46549 0.47085 0.56429 0.70690 Eigenvalues --- 2.87883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.65057574D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.09145 -3.64377 1.55694 -0.39954 0.39491 Iteration 1 RMS(Cart)= 0.04407066 RMS(Int)= 0.00120521 Iteration 2 RMS(Cart)= 0.00150534 RMS(Int)= 0.00028542 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00028542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63732 0.00012 0.00043 0.00030 0.00079 2.63811 R2 2.64454 0.00020 0.00096 -0.00043 0.00065 2.64519 R3 2.05663 0.00006 0.00000 0.00014 0.00014 2.05677 R4 2.64812 0.00020 -0.00095 0.00005 -0.00095 2.64717 R5 2.05877 0.00006 -0.00021 0.00015 -0.00006 2.05871 R6 2.66075 -0.00010 0.00052 0.00030 0.00052 2.66127 R7 2.83803 0.00021 0.00139 -0.00009 0.00140 2.83943 R8 2.65780 -0.00012 -0.00107 -0.00068 -0.00182 2.65597 R9 2.80659 -0.00049 -0.00341 -0.00007 -0.00373 2.80286 R10 2.63630 0.00010 0.00019 0.00044 0.00068 2.63698 R11 2.05674 0.00004 -0.00019 0.00002 -0.00017 2.05657 R12 2.05828 0.00005 0.00012 0.00001 0.00013 2.05841 R13 2.09068 0.00028 0.00069 0.00014 0.00083 2.09151 R14 2.09421 0.00015 0.00036 0.00016 0.00052 2.09473 R15 2.71397 -0.00171 -0.00424 -0.00089 -0.00477 2.70920 R16 2.08710 0.00069 0.00008 0.00115 0.00124 2.08834 R17 2.10823 -0.00061 -0.00112 -0.00159 -0.00271 2.10552 R18 3.47153 0.00088 0.00656 -0.00030 0.00605 3.47758 R19 3.16455 0.00060 0.00235 0.00189 0.00446 3.16901 R20 2.77472 -0.00225 -0.00129 0.00003 -0.00126 2.77346 A1 2.09198 -0.00004 0.00086 -0.00003 0.00086 2.09284 A2 2.09547 0.00005 -0.00016 0.00007 -0.00011 2.09535 A3 2.09572 0.00000 -0.00070 -0.00003 -0.00074 2.09497 A4 2.09955 0.00003 -0.00184 0.00016 -0.00181 2.09774 A5 2.09090 0.00000 0.00126 -0.00024 0.00109 2.09199 A6 2.09273 -0.00003 0.00057 0.00008 0.00072 2.09346 A7 2.09526 -0.00012 0.00064 -0.00036 0.00035 2.09560 A8 2.10055 -0.00004 0.00774 0.00028 0.00860 2.10915 A9 2.08680 0.00016 -0.00858 0.00019 -0.00907 2.07772 A10 2.08040 0.00018 0.00173 0.00023 0.00218 2.08258 A11 2.11525 -0.00036 -0.01247 -0.00063 -0.01406 2.10119 A12 2.08711 0.00017 0.01067 0.00042 0.01183 2.09895 A13 2.10129 0.00000 -0.00224 0.00009 -0.00234 2.09895 A14 2.09289 -0.00002 0.00076 -0.00006 0.00080 2.09369 A15 2.08898 0.00002 0.00148 -0.00004 0.00154 2.09052 A16 2.09774 -0.00005 0.00079 -0.00008 0.00072 2.09846 A17 2.09302 0.00001 -0.00066 0.00002 -0.00065 2.09238 A18 2.09242 0.00004 -0.00013 0.00006 -0.00007 2.09235 A19 1.96503 0.00000 -0.00111 0.00093 -0.00027 1.96476 A20 1.97790 -0.00007 0.00152 -0.00058 0.00107 1.97897 A21 1.90068 0.00031 -0.00318 0.00039 -0.00289 1.89779 A22 1.90715 -0.00013 -0.00113 -0.00137 -0.00252 1.90463 A23 1.91294 0.00010 0.00223 0.00019 0.00238 1.91532 A24 1.79175 -0.00022 0.00201 0.00043 0.00257 1.79432 A25 1.96000 -0.00020 0.00561 -0.00076 0.00510 1.96510 A26 1.90642 0.00042 0.00790 0.00126 0.00966 1.91608 A27 1.99462 -0.00003 -0.01366 -0.00112 -0.01607 1.97855 A28 1.82931 -0.00004 -0.00445 0.00090 -0.00376 1.82554 A29 1.87357 -0.00005 0.00120 0.00038 0.00219 1.87577 A30 1.89158 -0.00011 0.00391 -0.00051 0.00378 1.89537 A31 1.77930 -0.00011 -0.00582 0.00144 -0.00560 1.77370 A32 1.80122 -0.00008 -0.00279 0.00076 -0.00174 1.79948 A33 1.91196 -0.00003 0.00019 0.00037 0.00068 1.91264 A34 2.08448 -0.00024 0.00248 -0.00087 0.00115 2.08564 D1 -0.01243 0.00001 -0.00151 -0.00005 -0.00159 -0.01402 D2 3.12655 -0.00003 -0.00232 0.00163 -0.00075 3.12580 D3 3.13564 0.00001 -0.00108 -0.00106 -0.00213 3.13351 D4 -0.00856 -0.00003 -0.00189 0.00062 -0.00129 -0.00986 D5 0.00963 0.00005 0.00148 0.00054 0.00204 0.01167 D6 -3.13365 0.00001 0.00265 -0.00123 0.00144 -3.13221 D7 -3.13844 0.00005 0.00105 0.00155 0.00258 -3.13586 D8 0.00146 0.00001 0.00222 -0.00022 0.00199 0.00345 D9 0.00070 -0.00009 -0.00025 -0.00039 -0.00063 0.00007 D10 3.10548 -0.00006 -0.00763 0.00304 -0.00474 3.10075 D11 -3.13828 -0.00006 0.00057 -0.00207 -0.00147 -3.13976 D12 -0.03350 -0.00003 -0.00682 0.00136 -0.00558 -0.03908 D13 0.01369 0.00012 0.00203 0.00034 0.00243 0.01612 D14 -3.09639 0.00025 0.00404 -0.00010 0.00384 -3.09255 D15 -3.09138 0.00010 0.00908 -0.00306 0.00609 -3.08529 D16 0.08172 0.00023 0.01110 -0.00350 0.00750 0.08922 D17 1.86372 0.00002 0.03607 -0.00012 0.03599 1.89971 D18 -0.31195 0.00024 0.03732 0.00145 0.03876 -0.27319 D19 -2.29416 0.00036 0.03595 0.00101 0.03681 -2.25735 D20 -1.31450 0.00003 0.02887 0.00328 0.03212 -1.28238 D21 2.79301 0.00026 0.03012 0.00485 0.03489 2.82790 D22 0.81081 0.00038 0.02875 0.00441 0.03294 0.84374 D23 -0.01653 -0.00006 -0.00205 0.00014 -0.00198 -0.01851 D24 3.13333 0.00001 -0.00286 0.00163 -0.00127 3.13206 D25 3.09407 -0.00020 -0.00443 0.00055 -0.00386 3.09021 D26 -0.03926 -0.00013 -0.00524 0.00204 -0.00315 -0.04241 D27 -2.78936 0.00008 -0.06927 -0.00030 -0.06919 -2.85855 D28 1.47223 -0.00002 -0.07190 -0.00175 -0.07369 1.39854 D29 -0.64980 -0.00017 -0.07384 -0.00126 -0.07463 -0.72443 D30 0.38386 0.00021 -0.06710 -0.00074 -0.06759 0.31627 D31 -1.63774 0.00011 -0.06973 -0.00218 -0.07209 -1.70983 D32 2.52342 -0.00004 -0.07167 -0.00170 -0.07303 2.45039 D33 0.00494 -0.00002 0.00031 -0.00058 -0.00024 0.00470 D34 -3.13496 0.00002 -0.00085 0.00119 0.00035 -3.13461 D35 3.13829 -0.00009 0.00111 -0.00207 -0.00095 3.13733 D36 -0.00161 -0.00005 -0.00005 -0.00030 -0.00036 -0.00197 D37 -1.11605 -0.00007 0.00655 0.00274 0.00954 -1.10652 D38 1.04060 0.00019 0.00452 0.00427 0.00885 1.04944 D39 3.06597 -0.00002 0.00519 0.00300 0.00828 3.07425 D40 0.33609 0.00037 0.09002 0.00572 0.09581 0.43189 D41 2.31939 0.00027 0.08724 0.00688 0.09402 2.41342 D42 2.52200 0.00005 0.08858 0.00425 0.09291 2.61491 D43 -1.77787 -0.00005 0.08580 0.00540 0.09113 -1.68675 D44 -1.79408 -0.00007 0.08592 0.00523 0.09145 -1.70263 D45 0.18923 -0.00017 0.08314 0.00638 0.08966 0.27889 D46 0.52658 -0.00011 -0.06151 -0.00653 -0.06797 0.45861 D47 -1.37295 0.00004 -0.05586 -0.00815 -0.06376 -1.43671 Item Value Threshold Converged? Maximum Force 0.002246 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.253680 0.001800 NO RMS Displacement 0.044339 0.001200 NO Predicted change in Energy=-3.534952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190547 0.576408 -0.061858 2 6 0 -0.797982 0.563360 -0.159286 3 6 0 -0.072946 1.756974 -0.050134 4 6 0 -0.747246 2.975588 0.158582 5 6 0 -2.147901 2.976065 0.274950 6 6 0 -2.863295 1.783276 0.162309 7 1 0 -2.752181 -0.351269 -0.154522 8 1 0 -0.274194 -0.378435 -0.319020 9 1 0 -2.678783 3.910693 0.445256 10 1 0 -3.949227 1.791685 0.246999 11 6 0 1.428766 1.753529 -0.100515 12 1 0 1.823357 2.187919 -1.038899 13 1 0 1.871712 0.748435 0.048862 14 6 0 0.007743 4.251096 0.213162 15 1 0 -0.580836 5.074138 0.657485 16 1 0 0.238614 4.597193 -0.820446 17 16 0 1.583194 4.126792 1.156052 18 8 0 1.928874 2.491289 1.022403 19 8 0 2.524242 4.897282 0.334603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396030 0.000000 3 C 2.424481 1.400824 0.000000 4 C 2.808518 2.433611 1.408284 0.000000 5 C 2.423553 2.798569 2.428436 1.405480 0.000000 6 C 1.399775 2.420152 2.798548 2.428844 1.395429 7 H 1.088395 2.157652 3.410849 3.896893 3.408922 8 H 2.156448 1.089425 2.161659 3.420724 3.887961 9 H 3.407785 3.886840 3.416768 2.165049 1.088288 10 H 2.159918 3.406493 3.887808 3.414985 2.155995 11 C 3.806118 2.525543 1.502561 2.509101 3.798436 12 H 4.434298 3.206920 2.181590 2.943193 4.256555 13 H 4.067407 2.684184 2.192863 3.439650 4.601167 14 C 4.290856 3.793060 2.509278 1.483208 2.505259 15 H 4.830962 4.589269 3.429614 2.163448 2.646495 16 H 4.758465 4.217046 2.959273 2.135420 3.086001 17 S 5.322560 4.483098 3.132686 2.784092 4.002697 18 O 4.670334 3.542463 2.386804 2.853480 4.172982 19 O 6.407524 5.483064 4.093280 3.798227 5.052084 6 7 8 9 10 6 C 0.000000 7 H 2.160789 0.000000 8 H 3.407068 2.483590 0.000000 9 H 2.154068 4.304584 4.976222 0.000000 10 H 1.089262 2.487246 4.305307 2.478614 0.000000 11 C 4.300203 4.681176 2.737350 4.671529 5.389345 12 H 4.855033 5.307085 3.391772 5.043802 5.927332 13 H 4.848098 4.757215 2.451547 5.555539 5.917006 14 C 3.786235 5.379046 4.668539 2.717934 4.659126 15 H 4.035417 5.899927 5.547805 2.408324 4.721128 16 H 4.301834 5.820274 5.027054 3.253381 5.152507 17 S 5.123559 6.369153 5.091443 4.326243 6.073449 18 O 4.919952 5.601568 3.858528 4.855750 5.970156 19 O 6.225132 7.458363 6.007633 5.296893 7.180405 11 12 13 14 15 11 C 0.000000 12 H 1.106780 0.000000 13 H 1.108481 1.804904 0.000000 14 C 2.890595 3.020068 3.971147 0.000000 15 H 3.954682 4.121665 5.009703 1.105100 0.000000 16 H 3.165626 2.892012 4.270322 1.114195 1.755920 17 S 2.689830 2.938489 3.566849 1.840255 2.414344 18 O 1.433646 2.086176 1.997146 2.728101 3.619795 19 O 3.357466 3.117434 4.209558 2.600975 3.126826 16 17 18 19 16 H 0.000000 17 S 2.436333 0.000000 18 O 3.269236 1.676970 0.000000 19 O 2.578428 1.467653 2.572224 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 -3.168165 0.453025 -0.090549 2 6 0 -2.061920 1.283611 0.097196 3 6 0 -0.780770 0.732056 0.226619 4 6 0 -0.604251 -0.663875 0.167619 5 6 0 -1.721419 -1.490711 -0.041313 6 6 0 -2.994800 -0.933893 -0.166519 7 1 0 -4.163510 0.883480 -0.183296 8 1 0 -2.195956 2.363854 0.141427 9 1 0 -1.595652 -2.570242 -0.097566 10 1 0 -3.857187 -1.580942 -0.321789 11 6 0 0.426213 1.614270 0.376881 12 1 0 0.855303 1.577136 1.396423 13 1 0 0.235951 2.670917 0.101152 14 6 0 0.739692 -1.259255 0.365731 15 1 0 0.795422 -2.306754 0.018043 16 1 0 0.972102 -1.311940 1.454143 17 16 0 2.083014 -0.325231 -0.476660 18 8 0 1.414524 1.209298 -0.579456 19 8 0 3.162703 -0.325946 0.517461 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4273345 0.6889043 0.5678963 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 341.1538759162 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 0.000304 -0.000981 -0.001096 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789510365933E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-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 -0.000071075 0.000108952 0.000032953 2 6 0.000069579 0.000084629 0.000001650 3 6 0.000301339 -0.000307549 -0.000084546 4 6 -0.000412911 0.000113042 0.000013729 5 6 0.000137248 0.000047261 -0.000021338 6 6 -0.000012751 -0.000170071 -0.000052983 7 1 -0.000004801 -0.000022883 0.000006432 8 1 0.000001882 -0.000019728 0.000014498 9 1 -0.000026539 0.000013436 -0.000006499 10 1 -0.000006286 0.000005231 0.000032282 11 6 -0.000271760 0.000140344 0.000390249 12 1 0.000106381 -0.000085782 -0.000049972 13 1 -0.000000331 -0.000037651 -0.000077771 14 6 -0.000155293 0.000244230 -0.000881656 15 1 -0.000165476 0.000101742 0.000296222 16 1 -0.000012669 -0.000030466 0.000417072 17 16 0.001442086 0.001842952 -0.001185464 18 8 0.000400024 -0.000875197 -0.000145406 19 8 -0.001318646 -0.001152491 0.001300548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842952 RMS 0.000504119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002178462 RMS 0.000251669 Search for a local minimum. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 30 31 32 DE= -5.10D-05 DEPred=-3.53D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 4.6286D+00 9.4861D-01 Trust test= 1.44D+00 RLast= 3.16D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00118 0.00654 0.01204 0.01528 0.01612 Eigenvalues --- 0.02144 0.02151 0.02155 0.02156 0.02158 Eigenvalues --- 0.02166 0.03857 0.04939 0.06498 0.06992 Eigenvalues --- 0.07838 0.09833 0.10678 0.12755 0.13176 Eigenvalues --- 0.15236 0.15972 0.16000 0.16007 0.16024 Eigenvalues --- 0.17975 0.19438 0.21381 0.22002 0.22673 Eigenvalues --- 0.23632 0.25136 0.26997 0.30321 0.32663 Eigenvalues --- 0.33715 0.33727 0.33740 0.33839 0.37227 Eigenvalues --- 0.37518 0.38593 0.39029 0.42325 0.43999 Eigenvalues --- 0.46356 0.46486 0.46794 0.55901 0.62130 Eigenvalues --- 2.86471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-5.66721982D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19183 -0.62569 -1.05776 1.81570 -0.32408 Iteration 1 RMS(Cart)= 0.03258485 RMS(Int)= 0.00087701 Iteration 2 RMS(Cart)= 0.00079469 RMS(Int)= 0.00061723 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00061723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63811 0.00005 -0.00071 0.00023 -0.00063 2.63749 R2 2.64519 -0.00009 0.00004 -0.00008 -0.00030 2.64490 R3 2.05677 0.00002 -0.00003 0.00006 0.00003 2.05680 R4 2.64717 -0.00007 0.00091 -0.00002 0.00099 2.64816 R5 2.05871 0.00002 0.00008 0.00007 0.00015 2.05886 R6 2.66127 0.00041 -0.00047 0.00033 0.00010 2.66138 R7 2.83943 -0.00005 -0.00028 0.00037 -0.00026 2.83916 R8 2.65597 -0.00007 0.00113 -0.00024 0.00103 2.65700 R9 2.80286 0.00024 0.00173 -0.00014 0.00191 2.80477 R10 2.63698 0.00009 -0.00058 0.00018 -0.00050 2.63648 R11 2.05657 0.00002 0.00011 0.00005 0.00017 2.05674 R12 2.05841 0.00001 -0.00005 0.00003 -0.00002 2.05838 R13 2.09151 0.00005 0.00114 -0.00005 0.00109 2.09260 R14 2.09473 0.00002 0.00050 0.00012 0.00062 2.09535 R15 2.70920 -0.00013 -0.00294 0.00012 -0.00334 2.70586 R16 2.08834 0.00028 0.00156 0.00006 0.00162 2.08995 R17 2.10552 -0.00040 -0.00109 -0.00040 -0.00150 2.10403 R18 3.47758 0.00041 -0.00034 0.00060 0.00078 3.47836 R19 3.16901 0.00081 0.00175 -0.00049 0.00118 3.17019 R20 2.77346 -0.00218 -0.00042 -0.00067 -0.00110 2.77237 A1 2.09284 0.00004 -0.00048 -0.00001 -0.00059 2.09225 A2 2.09535 -0.00003 0.00045 -0.00011 0.00038 2.09574 A3 2.09497 -0.00001 0.00004 0.00012 0.00021 2.09518 A4 2.09774 0.00004 0.00115 0.00009 0.00150 2.09923 A5 2.09199 -0.00003 -0.00042 -0.00017 -0.00071 2.09127 A6 2.09346 -0.00001 -0.00074 0.00008 -0.00078 2.09268 A7 2.09560 -0.00008 -0.00050 -0.00016 -0.00075 2.09485 A8 2.10915 -0.00009 -0.00547 0.00003 -0.00650 2.10265 A9 2.07772 0.00016 0.00607 0.00013 0.00736 2.08509 A10 2.08258 -0.00003 -0.00096 0.00008 -0.00125 2.08133 A11 2.10119 0.00000 0.00729 0.00008 0.00915 2.11034 A12 2.09895 0.00003 -0.00629 -0.00015 -0.00785 2.09110 A13 2.09895 0.00001 0.00127 0.00007 0.00169 2.10064 A14 2.09369 0.00001 -0.00076 0.00010 -0.00084 2.09284 A15 2.09052 -0.00002 -0.00051 -0.00016 -0.00084 2.08967 A16 2.09846 0.00001 -0.00049 -0.00004 -0.00058 2.09788 A17 2.09238 0.00000 0.00004 0.00018 0.00024 2.09262 A18 2.09235 -0.00002 0.00045 -0.00014 0.00033 2.09268 A19 1.96476 0.00002 -0.00147 0.00024 -0.00106 1.96370 A20 1.97897 0.00000 -0.00213 0.00037 -0.00221 1.97676 A21 1.89779 0.00005 0.00518 -0.00001 0.00573 1.90352 A22 1.90463 -0.00008 -0.00140 -0.00058 -0.00196 1.90267 A23 1.91532 0.00002 0.00003 -0.00019 -0.00029 1.91503 A24 1.79432 -0.00001 0.00007 0.00015 -0.00002 1.79430 A25 1.96510 -0.00001 -0.00573 0.00024 -0.00635 1.95874 A26 1.91608 0.00014 -0.00008 -0.00001 -0.00079 1.91529 A27 1.97855 -0.00013 0.00856 -0.00050 0.01082 1.98936 A28 1.82554 0.00004 0.00230 0.00073 0.00337 1.82892 A29 1.87577 0.00005 -0.00316 -0.00061 -0.00502 1.87075 A30 1.89537 -0.00008 -0.00233 0.00025 -0.00263 1.89274 A31 1.77370 0.00007 0.00182 0.00057 0.00585 1.77955 A32 1.79948 0.00012 0.00308 -0.00012 0.00237 1.80184 A33 1.91264 0.00002 -0.00301 0.00108 -0.00259 1.91004 A34 2.08564 -0.00008 -0.00495 0.00016 -0.00329 2.08235 D1 -0.01402 0.00001 0.00047 0.00048 0.00099 -0.01304 D2 3.12580 -0.00003 0.00063 -0.00001 0.00070 3.12650 D3 3.13351 0.00002 0.00013 0.00061 0.00073 3.13423 D4 -0.00986 -0.00001 0.00028 0.00013 0.00044 -0.00941 D5 0.01167 0.00001 0.00014 -0.00078 -0.00067 0.01100 D6 -3.13221 0.00002 0.00021 0.00015 0.00032 -3.13189 D7 -3.13586 -0.00001 0.00049 -0.00091 -0.00041 -3.13627 D8 0.00345 0.00000 0.00055 0.00002 0.00058 0.00403 D9 0.00007 -0.00002 -0.00080 0.00049 -0.00029 -0.00022 D10 3.10075 -0.00005 0.00264 0.00035 0.00318 3.10392 D11 -3.13976 0.00001 -0.00096 0.00097 -0.00001 -3.13976 D12 -0.03908 -0.00002 0.00248 0.00084 0.00346 -0.03561 D13 0.01612 0.00003 0.00049 -0.00114 -0.00074 0.01538 D14 -3.09255 0.00000 -0.00117 -0.00132 -0.00239 -3.09494 D15 -3.08529 0.00006 -0.00270 -0.00101 -0.00385 -3.08914 D16 0.08922 0.00004 -0.00437 -0.00119 -0.00550 0.08372 D17 1.89971 0.00000 -0.02835 0.00101 -0.02751 1.87220 D18 -0.27319 0.00009 -0.02353 0.00130 -0.02226 -0.29545 D19 -2.25735 0.00007 -0.02564 0.00092 -0.02455 -2.28191 D20 -1.28238 -0.00003 -0.02505 0.00087 -0.02425 -1.30663 D21 2.82790 0.00005 -0.02022 0.00116 -0.01900 2.80891 D22 0.84374 0.00004 -0.02233 0.00078 -0.02129 0.82245 D23 -0.01851 -0.00001 0.00011 0.00084 0.00105 -0.01746 D24 3.13206 -0.00001 -0.00022 0.00060 0.00044 3.13250 D25 3.09021 0.00001 0.00197 0.00102 0.00300 3.09321 D26 -0.04241 0.00001 0.00164 0.00078 0.00239 -0.04002 D27 -2.85855 0.00014 0.05687 0.00134 0.05763 -2.80093 D28 1.39854 0.00001 0.05739 0.00030 0.05778 1.45632 D29 -0.72443 0.00010 0.05454 0.00033 0.05426 -0.67018 D30 0.31627 0.00012 0.05511 0.00116 0.05584 0.37211 D31 -1.70983 -0.00001 0.05563 0.00012 0.05599 -1.65383 D32 2.45039 0.00007 0.05278 0.00015 0.05248 2.50286 D33 0.00470 0.00000 -0.00044 0.00012 -0.00035 0.00435 D34 -3.13461 -0.00002 -0.00050 -0.00081 -0.00135 -3.13595 D35 3.13733 0.00000 -0.00011 0.00036 0.00026 3.13759 D36 -0.00197 -0.00002 -0.00018 -0.00057 -0.00074 -0.00271 D37 -1.10652 0.00008 -0.00466 0.00119 -0.00424 -1.11076 D38 1.04944 0.00016 -0.00309 0.00136 -0.00198 1.04746 D39 3.07425 0.00007 -0.00464 0.00069 -0.00435 3.06990 D40 0.43189 -0.00007 -0.06799 0.00116 -0.06674 0.36515 D41 2.41342 0.00002 -0.06957 0.00247 -0.06673 2.34669 D42 2.61491 -0.00014 -0.07199 0.00067 -0.07128 2.54363 D43 -1.68675 -0.00005 -0.07357 0.00198 -0.07127 -1.75802 D44 -1.70263 -0.00011 -0.07197 0.00133 -0.07110 -1.77374 D45 0.27889 -0.00001 -0.07354 0.00264 -0.07109 0.20780 D46 0.45861 -0.00001 0.04631 -0.00175 0.04486 0.50348 D47 -1.43671 -0.00019 0.04312 -0.00223 0.04051 -1.39620 Item Value Threshold Converged? Maximum Force 0.002178 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.180442 0.001800 NO RMS Displacement 0.032573 0.001200 NO Predicted change in Energy=-2.379194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188101 0.578331 -0.074771 2 6 0 -0.794998 0.566098 -0.158939 3 6 0 -0.069438 1.759000 -0.039260 4 6 0 -0.745300 2.977300 0.166597 5 6 0 -2.147641 2.976360 0.268319 6 6 0 -2.862702 1.784673 0.145652 7 1 0 -2.748788 -0.349149 -0.175032 8 1 0 -0.269969 -0.375473 -0.316449 9 1 0 -2.680264 3.910595 0.435895 10 1 0 -3.949346 1.793281 0.220446 11 6 0 1.432341 1.744799 -0.080832 12 1 0 1.834174 2.155410 -1.027492 13 1 0 1.865586 0.738386 0.089135 14 6 0 -0.001219 4.259582 0.237321 15 1 0 -0.586985 5.056441 0.732330 16 1 0 0.186963 4.642342 -0.791149 17 16 0 1.610328 4.141780 1.118849 18 8 0 1.937996 2.499106 1.026243 19 8 0 2.528728 4.873158 0.239117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395698 0.000000 3 C 2.425691 1.401348 0.000000 4 C 2.809802 2.433585 1.408339 0.000000 5 C 2.422785 2.796704 2.428064 1.406026 0.000000 6 C 1.399619 2.419319 2.799496 2.430266 1.395163 7 H 1.088412 2.157599 3.411985 3.898197 3.408364 8 H 2.155779 1.089504 2.161717 3.420578 3.886179 9 H 3.406903 3.885064 3.416364 2.165098 1.088378 10 H 2.159917 3.405852 3.888742 3.416243 2.155948 11 C 3.803720 2.521204 1.502421 2.514437 3.801962 12 H 4.424201 3.192623 2.181165 2.958891 4.267075 13 H 4.060156 2.677673 2.191451 3.440271 4.598546 14 C 4.293188 3.798544 2.516756 1.484219 2.500949 15 H 4.823738 4.582664 3.425831 2.160543 2.641532 16 H 4.761335 4.240248 2.990775 2.135125 3.057506 17 S 5.343310 4.494867 3.136952 2.794956 4.025411 18 O 4.682551 3.551117 2.390156 2.857925 4.182660 19 O 6.386904 5.454940 4.065211 3.784019 5.046496 6 7 8 9 10 6 C 0.000000 7 H 2.160789 0.000000 8 H 3.406175 2.482989 0.000000 9 H 2.153386 4.303876 4.974527 0.000000 10 H 1.089249 2.487519 4.304598 2.477905 0.000000 11 C 4.301195 4.677107 2.729272 4.676665 5.390332 12 H 4.855343 5.291791 3.367250 5.059874 5.927697 13 H 4.842997 4.748154 2.442494 5.554090 5.911302 14 C 3.784398 5.381410 4.675748 2.708967 4.655173 15 H 4.028343 5.892122 5.541310 2.404715 4.713355 16 H 4.283028 5.823505 5.060888 3.203448 5.123430 17 S 5.148889 6.390967 5.099134 4.350752 6.101848 18 O 4.932804 5.614407 3.865376 4.865094 5.984004 19 O 6.214097 7.436141 5.974068 5.300835 7.172966 11 12 13 14 15 11 C 0.000000 12 H 1.107355 0.000000 13 H 1.108810 1.804384 0.000000 14 C 2.912121 3.065283 3.988201 0.000000 15 H 3.963064 4.168328 5.007435 1.105955 0.000000 16 H 3.232842 2.992321 4.339764 1.113404 1.758255 17 S 2.686341 2.933010 3.564907 1.840666 2.411262 18 O 1.431880 2.084882 1.995884 2.735367 3.605811 19 O 3.330325 3.077801 4.190298 2.603289 3.159829 16 17 18 19 16 H 0.000000 17 S 2.434054 0.000000 18 O 3.310965 1.677593 0.000000 19 O 2.568772 1.467073 2.569952 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 -3.169953 0.463163 -0.067264 2 6 0 -2.056710 1.287012 0.105751 3 6 0 -0.775350 0.729932 0.213245 4 6 0 -0.606261 -0.666656 0.147153 5 6 0 -1.732011 -1.486645 -0.045753 6 6 0 -3.004571 -0.924220 -0.149426 7 1 0 -4.164426 0.898885 -0.143500 8 1 0 -2.184989 2.367796 0.155440 9 1 0 -1.612648 -2.566724 -0.106968 10 1 0 -3.872171 -1.566845 -0.293540 11 6 0 0.431032 1.614752 0.351101 12 1 0 0.857622 1.593859 1.372776 13 1 0 0.237243 2.667516 0.061979 14 6 0 0.733890 -1.281383 0.317487 15 1 0 0.778084 -2.308281 -0.090758 16 1 0 0.959689 -1.396582 1.401651 17 16 0 2.099825 -0.326325 -0.463626 18 8 0 1.423479 1.203216 -0.595455 19 8 0 3.137022 -0.313735 0.573854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4239982 0.6881118 0.5669315 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 341.0869927551 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 -0.000631 0.000683 0.001094 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) = -0.789476981749E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 -0.000079266 -0.000013123 -0.000020629 2 6 0.000110629 0.000090425 0.000014102 3 6 -0.000044612 0.000132398 0.000045034 4 6 0.000104264 -0.000106625 0.000206511 5 6 0.000118982 0.000060722 0.000024330 6 6 -0.000072880 -0.000067527 0.000006646 7 1 0.000009405 -0.000017567 0.000004586 8 1 0.000000006 -0.000020283 0.000005766 9 1 -0.000034951 0.000011185 -0.000014725 10 1 -0.000007040 0.000019421 -0.000006594 11 6 -0.000271669 -0.000057869 -0.000475360 12 1 0.000001098 -0.000035591 0.000010876 13 1 0.000028056 -0.000045819 -0.000056978 14 6 0.000162620 -0.000243161 -0.000390538 15 1 0.000021373 0.000058921 0.000061708 16 1 0.000002455 -0.000045142 0.000013296 17 16 0.000869897 0.000990010 -0.000693761 18 8 0.000101450 -0.000016208 0.000373187 19 8 -0.001019818 -0.000694167 0.000892543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019818 RMS 0.000307519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001519692 RMS 0.000168771 Search for a local minimum. Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 DE= 3.34D-06 DEPred=-2.38D-05 R=-1.40D-01 Trust test=-1.40D-01 RLast= 2.35D-01 DXMaxT set to 1.38D+00 ITU= -1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00114 0.00705 0.01171 0.01523 0.01608 Eigenvalues --- 0.02132 0.02148 0.02155 0.02156 0.02158 Eigenvalues --- 0.02165 0.03690 0.04267 0.05817 0.06764 Eigenvalues --- 0.07496 0.09876 0.10474 0.13031 0.13208 Eigenvalues --- 0.15140 0.15999 0.16005 0.16019 0.16074 Eigenvalues --- 0.17673 0.19428 0.21710 0.22003 0.22671 Eigenvalues --- 0.24053 0.24935 0.28256 0.30378 0.32709 Eigenvalues --- 0.33713 0.33726 0.33741 0.33840 0.35314 Eigenvalues --- 0.37244 0.37686 0.38764 0.42374 0.43486 Eigenvalues --- 0.45645 0.46525 0.46831 0.54033 0.59471 Eigenvalues --- 2.58385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.29772937D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77987 0.41515 0.04289 -0.58506 0.34716 Iteration 1 RMS(Cart)= 0.02300728 RMS(Int)= 0.00031936 Iteration 2 RMS(Cart)= 0.00040366 RMS(Int)= 0.00005712 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63749 0.00007 0.00041 0.00010 0.00052 2.63801 R2 2.64490 0.00000 0.00028 -0.00025 0.00006 2.64495 R3 2.05680 0.00001 0.00004 0.00000 0.00004 2.05684 R4 2.64816 -0.00005 -0.00058 -0.00024 -0.00083 2.64733 R5 2.05886 0.00002 -0.00006 0.00002 -0.00004 2.05883 R6 2.66138 -0.00023 0.00027 0.00013 0.00036 2.66174 R7 2.83916 -0.00012 0.00041 -0.00052 -0.00009 2.83907 R8 2.65700 -0.00001 -0.00080 -0.00008 -0.00090 2.65611 R9 2.80477 -0.00010 -0.00154 0.00038 -0.00119 2.80358 R10 2.63648 0.00008 0.00035 0.00018 0.00054 2.63701 R11 2.05674 0.00002 -0.00008 0.00004 -0.00004 2.05669 R12 2.05838 0.00001 0.00005 -0.00002 0.00004 2.05842 R13 2.09260 -0.00002 -0.00009 -0.00014 -0.00024 2.09236 R14 2.09535 0.00004 -0.00005 0.00000 -0.00005 2.09530 R15 2.70586 0.00044 0.00000 0.00023 0.00030 2.70616 R16 2.08995 0.00006 0.00005 -0.00002 0.00003 2.08998 R17 2.10403 -0.00003 -0.00042 -0.00031 -0.00072 2.10331 R18 3.47836 -0.00007 0.00140 0.00038 0.00174 3.48009 R19 3.17019 0.00018 0.00062 -0.00017 0.00047 3.17066 R20 2.77237 -0.00152 -0.00013 -0.00067 -0.00080 2.77157 A1 2.09225 -0.00004 0.00043 0.00000 0.00044 2.09269 A2 2.09574 0.00000 -0.00017 -0.00013 -0.00030 2.09543 A3 2.09518 0.00004 -0.00026 0.00013 -0.00014 2.09505 A4 2.09923 0.00002 -0.00093 0.00005 -0.00090 2.09833 A5 2.09127 -0.00002 0.00052 -0.00015 0.00038 2.09165 A6 2.09268 0.00000 0.00041 0.00010 0.00052 2.09320 A7 2.09485 0.00003 0.00029 0.00003 0.00033 2.09519 A8 2.10265 -0.00002 0.00430 0.00001 0.00441 2.10705 A9 2.08509 -0.00001 -0.00468 -0.00003 -0.00483 2.08026 A10 2.08133 0.00002 0.00097 -0.00010 0.00091 2.08223 A11 2.11034 0.00002 -0.00662 0.00000 -0.00678 2.10356 A12 2.09110 -0.00004 0.00562 0.00012 0.00587 2.09697 A13 2.10064 0.00002 -0.00115 0.00006 -0.00113 2.09951 A14 2.09284 0.00002 0.00051 0.00016 0.00068 2.09352 A15 2.08967 -0.00003 0.00065 -0.00022 0.00045 2.09012 A16 2.09788 -0.00005 0.00037 -0.00004 0.00034 2.09822 A17 2.09262 0.00004 -0.00023 0.00015 -0.00009 2.09253 A18 2.09268 0.00001 -0.00014 -0.00011 -0.00025 2.09243 A19 1.96370 0.00003 0.00036 0.00032 0.00067 1.96437 A20 1.97676 0.00000 0.00105 0.00001 0.00110 1.97786 A21 1.90352 -0.00006 -0.00267 -0.00022 -0.00295 1.90057 A22 1.90267 -0.00004 -0.00026 -0.00040 -0.00066 1.90201 A23 1.91503 0.00005 0.00072 0.00014 0.00087 1.91591 A24 1.79430 0.00002 0.00083 0.00014 0.00098 1.79528 A25 1.95874 -0.00003 0.00309 0.00025 0.00337 1.96211 A26 1.91529 -0.00001 0.00309 0.00024 0.00342 1.91870 A27 1.98936 0.00011 -0.00749 -0.00043 -0.00817 1.98120 A28 1.82892 0.00003 -0.00197 0.00065 -0.00136 1.82756 A29 1.87075 -0.00017 0.00184 -0.00051 0.00144 1.87219 A30 1.89274 0.00006 0.00187 -0.00013 0.00178 1.89452 A31 1.77955 -0.00014 -0.00299 -0.00003 -0.00333 1.77622 A32 1.80184 -0.00010 -0.00141 0.00008 -0.00127 1.80057 A33 1.91004 0.00007 0.00080 0.00073 0.00158 1.91162 A34 2.08235 -0.00006 0.00112 0.00045 0.00144 2.08380 D1 -0.01304 0.00001 -0.00074 0.00019 -0.00056 -0.01359 D2 3.12650 0.00002 -0.00067 -0.00002 -0.00071 3.12580 D3 3.13423 0.00000 -0.00071 0.00041 -0.00030 3.13393 D4 -0.00941 0.00001 -0.00064 0.00020 -0.00045 -0.00987 D5 0.01100 -0.00001 0.00068 -0.00023 0.00046 0.01146 D6 -3.13189 -0.00002 0.00052 -0.00017 0.00035 -3.13154 D7 -3.13627 0.00000 0.00065 -0.00044 0.00021 -3.13606 D8 0.00403 -0.00001 0.00049 -0.00039 0.00010 0.00413 D9 -0.00022 0.00001 0.00006 0.00014 0.00019 -0.00003 D10 3.10392 0.00005 -0.00281 0.00030 -0.00254 3.10139 D11 -3.13976 0.00000 -0.00001 0.00035 0.00034 -3.13942 D12 -0.03561 0.00004 -0.00287 0.00051 -0.00239 -0.03800 D13 0.01538 -0.00002 0.00070 -0.00043 0.00028 0.01566 D14 -3.09494 0.00003 0.00153 -0.00112 0.00041 -3.09453 D15 -3.08914 -0.00006 0.00334 -0.00059 0.00277 -3.08637 D16 0.08372 -0.00001 0.00418 -0.00128 0.00290 0.08662 D17 1.87220 -0.00001 0.01914 0.00079 0.01995 1.89215 D18 -0.29545 0.00002 0.01836 0.00106 0.01943 -0.27602 D19 -2.28191 0.00004 0.01842 0.00103 0.01943 -2.26247 D20 -1.30663 0.00002 0.01640 0.00095 0.01736 -1.28928 D21 2.80891 0.00005 0.01562 0.00122 0.01683 2.82574 D22 0.82245 0.00007 0.01568 0.00119 0.01684 0.83929 D23 -0.01746 0.00002 -0.00075 0.00040 -0.00037 -0.01783 D24 3.13250 0.00003 -0.00058 0.00041 -0.00018 3.13232 D25 3.09321 -0.00002 -0.00181 0.00107 -0.00073 3.09248 D26 -0.04002 -0.00002 -0.00163 0.00109 -0.00054 -0.04056 D27 -2.80093 -0.00004 -0.03664 0.00053 -0.03604 -2.83697 D28 1.45632 -0.00006 -0.03799 -0.00058 -0.03856 1.41775 D29 -0.67018 -0.00020 -0.03753 -0.00028 -0.03771 -0.70789 D30 0.37211 0.00001 -0.03572 -0.00016 -0.03582 0.33629 D31 -1.65383 -0.00001 -0.03706 -0.00126 -0.03834 -1.69217 D32 2.50286 -0.00015 -0.03660 -0.00097 -0.03749 2.46537 D33 0.00435 -0.00001 0.00007 -0.00007 0.00001 0.00435 D34 -3.13595 0.00000 0.00023 -0.00012 0.00012 -3.13584 D35 3.13759 -0.00001 -0.00011 -0.00008 -0.00019 3.13741 D36 -0.00271 -0.00001 0.00006 -0.00014 -0.00008 -0.00279 D37 -1.11076 -0.00004 0.00315 0.00047 0.00368 -1.10709 D38 1.04746 -0.00001 0.00230 0.00081 0.00313 1.05060 D39 3.06990 -0.00002 0.00274 0.00048 0.00326 3.07316 D40 0.36515 0.00011 0.04653 0.00158 0.04812 0.41327 D41 2.34669 0.00010 0.04589 0.00238 0.04824 2.39493 D42 2.54363 0.00003 0.04672 0.00122 0.04797 2.59160 D43 -1.75802 0.00002 0.04608 0.00202 0.04809 -1.70993 D44 -1.77374 0.00000 0.04623 0.00165 0.04795 -1.72579 D45 0.20780 0.00000 0.04559 0.00246 0.04807 0.25587 D46 0.50348 -0.00006 -0.03170 -0.00171 -0.03342 0.47005 D47 -1.39620 0.00009 -0.02907 -0.00204 -0.03107 -1.42726 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.132062 0.001800 NO RMS Displacement 0.023081 0.001200 NO Predicted change in Energy=-1.366989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189630 0.576773 -0.064611 2 6 0 -0.796856 0.564341 -0.158247 3 6 0 -0.071900 1.757938 -0.047325 4 6 0 -0.747222 2.976617 0.159373 5 6 0 -2.148315 2.976327 0.271237 6 6 0 -2.863319 1.783426 0.157089 7 1 0 -2.750657 -0.351209 -0.158319 8 1 0 -0.272478 -0.377515 -0.316080 9 1 0 -2.680144 3.910831 0.439696 10 1 0 -3.949434 1.791599 0.239502 11 6 0 1.429703 1.751245 -0.094904 12 1 0 1.826606 2.178150 -1.036275 13 1 0 1.869272 0.744890 0.058152 14 6 0 0.004735 4.254137 0.218890 15 1 0 -0.583147 5.068462 0.681968 16 1 0 0.223489 4.614049 -0.811366 17 16 0 1.591453 4.130289 1.145401 18 8 0 1.932395 2.492034 1.022801 19 8 0 2.526810 4.889635 0.309001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395973 0.000000 3 C 2.424919 1.400907 0.000000 4 C 2.808907 2.433603 1.408532 0.000000 5 C 2.423295 2.797959 2.428467 1.405551 0.000000 6 C 1.399649 2.419891 2.799009 2.429316 1.395448 7 H 1.088432 2.157677 3.411241 3.897321 3.408787 8 H 2.156241 1.089484 2.161625 3.420766 3.887410 9 H 3.407473 3.886297 3.416880 2.165069 1.088356 10 H 2.159906 3.406334 3.888274 3.415384 2.156065 11 C 3.805243 2.523949 1.502372 2.511015 3.799618 12 H 4.431556 3.202791 2.181496 2.948171 4.259891 13 H 4.064237 2.680982 2.192155 3.440479 4.600622 14 C 4.291691 3.794651 2.511523 1.483590 2.504229 15 H 4.828398 4.586800 3.428236 2.162369 2.644896 16 H 4.762392 4.227032 2.971259 2.136773 3.078899 17 S 5.328057 4.485476 3.133270 2.787940 4.010193 18 O 4.673519 3.543965 2.387732 2.856690 4.177509 19 O 6.401966 5.474783 4.085069 3.794906 5.051630 6 7 8 9 10 6 C 0.000000 7 H 2.160750 0.000000 8 H 3.406759 2.483335 0.000000 9 H 2.153897 4.304368 4.975737 0.000000 10 H 1.089268 2.487358 4.305082 2.478371 0.000000 11 C 4.300532 4.679717 2.734586 4.673377 5.389673 12 H 4.855443 5.302811 3.384710 5.048908 5.927872 13 H 4.846211 4.753109 2.446822 5.555713 5.914882 14 C 3.786023 5.379933 4.670678 2.715730 4.658323 15 H 4.033130 5.897203 5.545383 2.407529 4.718632 16 H 4.298688 5.824586 5.040535 3.238944 5.146245 17 S 5.131229 6.374749 5.092195 4.335057 6.082068 18 O 4.924475 5.604467 3.858546 4.860917 5.974954 19 O 6.222950 7.452282 5.997467 5.299765 7.179443 11 12 13 14 15 11 C 0.000000 12 H 1.107230 0.000000 13 H 1.108782 1.803837 0.000000 14 C 2.897148 3.033871 3.977078 0.000000 15 H 3.957148 4.136807 5.009669 1.105971 0.000000 16 H 3.188089 2.924751 4.293606 1.113022 1.757043 17 S 2.687818 2.936980 3.566542 1.841585 2.413260 18 O 1.432037 2.085547 1.996758 2.732609 3.616919 19 O 3.349071 3.106800 4.204069 2.602468 3.137343 16 17 18 19 16 H 0.000000 17 S 2.436039 0.000000 18 O 3.284429 1.677841 0.000000 19 O 2.576133 1.466651 2.571251 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 -3.168349 0.456922 -0.084849 2 6 0 -2.059559 1.284820 0.099300 3 6 0 -0.778774 0.730998 0.223446 4 6 0 -0.605382 -0.665503 0.162785 5 6 0 -1.725500 -1.489536 -0.041860 6 6 0 -2.998286 -0.930211 -0.162048 7 1 0 -4.163085 0.889664 -0.173831 8 1 0 -2.191298 2.365366 0.144461 9 1 0 -1.602438 -2.569395 -0.099134 10 1 0 -3.862451 -1.575412 -0.315147 11 6 0 0.428168 1.613501 0.370415 12 1 0 0.856171 1.581031 1.391061 13 1 0 0.235976 2.669793 0.093455 14 6 0 0.737468 -1.267033 0.352401 15 1 0 0.789467 -2.307966 -0.017635 16 1 0 0.970185 -1.341115 1.438298 17 16 0 2.087654 -0.325280 -0.473148 18 8 0 1.417315 1.208920 -0.582808 19 8 0 3.155970 -0.322823 0.531720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4261190 0.6886606 0.5675296 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 341.1234606057 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 0.000219 -0.000508 -0.000684 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789640257482E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 -0.000091543 0.000053669 0.000006882 2 6 0.000083302 0.000044739 0.000003805 3 6 -0.000034781 -0.000022566 0.000005480 4 6 -0.000006571 -0.000006354 -0.000040330 5 6 0.000110571 0.000058530 -0.000000457 6 6 -0.000007067 -0.000100119 -0.000003791 7 1 0.000009214 -0.000010708 0.000006103 8 1 -0.000007262 -0.000010877 0.000003114 9 1 -0.000012256 -0.000000557 -0.000015528 10 1 0.000001254 0.000015489 -0.000006057 11 6 -0.000227279 -0.000335811 -0.000497798 12 1 0.000010447 -0.000023685 0.000043524 13 1 -0.000000655 0.000000683 0.000011958 14 6 -0.000019898 0.000126553 0.000087934 15 1 0.000015910 -0.000057201 0.000019541 16 1 -0.000019983 -0.000064010 -0.000001751 17 16 0.000699378 0.001165834 -0.000815100 18 8 0.000340470 -0.000155354 0.000380222 19 8 -0.000843250 -0.000678257 0.000812248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165834 RMS 0.000299889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001352153 RMS 0.000155181 Search for a local minimum. Step number 34 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 DE= -1.63D-05 DEPred=-1.37D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 2.3143D+00 4.8988D-01 Trust test= 1.19D+00 RLast= 1.63D-01 DXMaxT set to 1.38D+00 ITU= 1 -1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00104 0.00692 0.01140 0.01521 0.01596 Eigenvalues --- 0.02133 0.02143 0.02155 0.02156 0.02159 Eigenvalues --- 0.02167 0.03739 0.04175 0.05692 0.06781 Eigenvalues --- 0.07402 0.09792 0.10581 0.12983 0.13211 Eigenvalues --- 0.14987 0.15999 0.16003 0.16018 0.16060 Eigenvalues --- 0.17691 0.19162 0.21719 0.22003 0.22668 Eigenvalues --- 0.23910 0.24810 0.27480 0.30650 0.32694 Eigenvalues --- 0.33712 0.33726 0.33737 0.33839 0.34966 Eigenvalues --- 0.37242 0.37717 0.38666 0.42378 0.43458 Eigenvalues --- 0.45508 0.46509 0.46895 0.54411 0.59553 Eigenvalues --- 2.25516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.71461843D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31562 -0.14346 -0.23948 0.11452 -0.04721 Iteration 1 RMS(Cart)= 0.00105666 RMS(Int)= 0.00002813 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63801 0.00005 0.00003 0.00014 0.00018 2.63819 R2 2.64495 -0.00006 -0.00006 -0.00008 -0.00013 2.64482 R3 2.05684 0.00000 0.00001 0.00003 0.00003 2.05687 R4 2.64733 -0.00003 -0.00008 0.00002 -0.00006 2.64727 R5 2.05883 0.00001 0.00001 0.00003 0.00004 2.05887 R6 2.66174 0.00005 0.00012 0.00004 0.00015 2.66189 R7 2.83907 0.00000 -0.00013 0.00023 0.00012 2.83919 R8 2.65611 -0.00006 -0.00003 -0.00019 -0.00023 2.65588 R9 2.80358 0.00001 0.00010 -0.00028 -0.00019 2.80339 R10 2.63701 0.00005 0.00006 0.00011 0.00017 2.63719 R11 2.05669 0.00000 0.00002 0.00000 0.00002 2.05672 R12 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 R13 2.09236 -0.00004 0.00002 -0.00007 -0.00005 2.09232 R14 2.09530 0.00000 0.00005 0.00007 0.00012 2.09542 R15 2.70616 0.00053 -0.00020 0.00026 0.00008 2.70624 R16 2.08998 -0.00004 0.00012 -0.00006 0.00006 2.09004 R17 2.10331 -0.00002 -0.00027 -0.00009 -0.00036 2.10295 R18 3.48009 -0.00002 0.00043 -0.00009 0.00032 3.48041 R19 3.17066 0.00047 0.00007 0.00042 0.00050 3.17116 R20 2.77157 -0.00135 -0.00035 -0.00045 -0.00080 2.77077 A1 2.09269 -0.00001 0.00001 -0.00001 0.00000 2.09269 A2 2.09543 -0.00001 -0.00004 -0.00006 -0.00011 2.09532 A3 2.09505 0.00002 0.00003 0.00008 0.00011 2.09515 A4 2.09833 0.00001 0.00003 0.00002 0.00004 2.09837 A5 2.09165 -0.00002 -0.00005 -0.00009 -0.00013 2.09152 A6 2.09320 0.00001 0.00002 0.00007 0.00009 2.09329 A7 2.09519 0.00000 -0.00002 -0.00009 -0.00010 2.09508 A8 2.10705 -0.00002 -0.00002 0.00006 0.00010 2.10715 A9 2.08026 0.00002 0.00003 0.00003 0.00001 2.08027 A10 2.08223 -0.00001 -0.00002 0.00009 0.00009 2.08232 A11 2.10356 0.00011 -0.00004 0.00002 -0.00011 2.10345 A12 2.09697 -0.00010 0.00007 -0.00012 0.00002 2.09698 A13 2.09951 0.00002 0.00002 0.00002 0.00002 2.09953 A14 2.09352 0.00000 0.00005 0.00004 0.00010 2.09362 A15 2.09012 -0.00002 -0.00007 -0.00005 -0.00011 2.09000 A16 2.09822 0.00000 -0.00001 -0.00002 -0.00003 2.09819 A17 2.09253 0.00002 0.00005 0.00010 0.00014 2.09268 A18 2.09243 -0.00001 -0.00003 -0.00008 -0.00011 2.09232 A19 1.96437 0.00002 0.00005 0.00021 0.00025 1.96462 A20 1.97786 0.00004 -0.00005 0.00006 0.00003 1.97789 A21 1.90057 -0.00007 0.00009 0.00007 0.00013 1.90070 A22 1.90201 -0.00001 -0.00034 -0.00006 -0.00041 1.90161 A23 1.91591 0.00000 0.00011 -0.00017 -0.00005 1.91585 A24 1.79528 0.00002 0.00016 -0.00015 0.00003 1.79531 A25 1.96211 0.00000 -0.00004 -0.00012 -0.00012 1.96199 A26 1.91870 -0.00008 0.00038 -0.00033 0.00007 1.91878 A27 1.98120 0.00005 -0.00017 -0.00015 -0.00045 1.98075 A28 1.82756 0.00004 0.00027 0.00037 0.00062 1.82818 A29 1.87219 -0.00004 -0.00039 0.00023 -0.00011 1.87208 A30 1.89452 0.00003 -0.00002 0.00006 0.00007 1.89459 A31 1.77622 -0.00003 0.00018 0.00023 0.00026 1.77648 A32 1.80057 0.00005 -0.00001 0.00019 0.00020 1.80078 A33 1.91162 0.00005 0.00014 -0.00029 -0.00012 1.91150 A34 2.08380 -0.00006 0.00012 -0.00008 -0.00003 2.08377 D1 -0.01359 0.00000 0.00007 0.00007 0.00014 -0.01346 D2 3.12580 0.00001 -0.00011 0.00034 0.00023 3.12603 D3 3.13393 0.00000 0.00016 -0.00014 0.00002 3.13395 D4 -0.00987 0.00001 -0.00001 0.00013 0.00012 -0.00975 D5 0.01146 -0.00001 -0.00011 -0.00016 -0.00026 0.01119 D6 -3.13154 -0.00001 0.00008 -0.00045 -0.00037 -3.13191 D7 -3.13606 -0.00001 -0.00020 0.00005 -0.00015 -3.13622 D8 0.00413 0.00000 -0.00001 -0.00024 -0.00026 0.00387 D9 -0.00003 0.00001 0.00009 0.00023 0.00032 0.00029 D10 3.10139 0.00002 -0.00012 0.00048 0.00035 3.10174 D11 -3.13942 0.00001 0.00027 -0.00005 0.00022 -3.13920 D12 -0.03800 0.00002 0.00006 0.00020 0.00026 -0.03774 D13 0.01566 -0.00002 -0.00021 -0.00043 -0.00064 0.01503 D14 -3.09453 -0.00002 -0.00048 -0.00009 -0.00058 -3.09511 D15 -3.08637 -0.00003 0.00000 -0.00067 -0.00067 -3.08704 D16 0.08662 -0.00003 -0.00027 -0.00033 -0.00061 0.08601 D17 1.89215 0.00001 0.00055 0.00011 0.00067 1.89282 D18 -0.27602 -0.00002 0.00101 -0.00002 0.00099 -0.27503 D19 -2.26247 -0.00003 0.00079 0.00009 0.00086 -2.26161 D20 -1.28928 0.00001 0.00034 0.00036 0.00070 -1.28858 D21 2.82574 -0.00001 0.00080 0.00023 0.00102 2.82676 D22 0.83929 -0.00002 0.00058 0.00033 0.00089 0.84018 D23 -0.01783 0.00002 0.00018 0.00034 0.00051 -0.01732 D24 3.13232 0.00001 0.00008 0.00066 0.00074 3.13305 D25 3.09248 0.00002 0.00045 0.00000 0.00045 3.09293 D26 -0.04056 0.00002 0.00035 0.00032 0.00068 -0.03988 D27 -2.83697 -0.00001 0.00016 -0.00047 -0.00028 -2.83725 D28 1.41775 -0.00001 -0.00039 -0.00064 -0.00103 1.41672 D29 -0.70789 -0.00003 -0.00051 -0.00037 -0.00086 -0.70875 D30 0.33629 -0.00001 -0.00012 -0.00013 -0.00023 0.33606 D31 -1.69217 -0.00001 -0.00066 -0.00030 -0.00098 -1.69315 D32 2.46537 -0.00003 -0.00079 -0.00003 -0.00080 2.46457 D33 0.00435 0.00000 -0.00002 -0.00005 -0.00006 0.00429 D34 -3.13584 0.00000 -0.00021 0.00025 0.00004 -3.13580 D35 3.13741 0.00000 0.00008 -0.00036 -0.00029 3.13712 D36 -0.00279 0.00000 -0.00011 -0.00007 -0.00018 -0.00297 D37 -1.10709 0.00006 0.00031 0.00086 0.00120 -1.10589 D38 1.05060 0.00004 0.00050 0.00106 0.00157 1.05217 D39 3.07316 0.00004 0.00024 0.00084 0.00109 3.07425 D40 0.41327 -0.00006 0.00110 0.00104 0.00213 0.41540 D41 2.39493 0.00000 0.00130 0.00087 0.00215 2.39708 D42 2.59160 -0.00006 0.00065 0.00095 0.00158 2.59318 D43 -1.70993 0.00000 0.00085 0.00078 0.00161 -1.70832 D44 -1.72579 -0.00002 0.00075 0.00152 0.00229 -1.72350 D45 0.25587 0.00004 0.00095 0.00135 0.00231 0.25818 D46 0.47005 -0.00001 -0.00105 -0.00127 -0.00233 0.46772 D47 -1.42726 -0.00007 -0.00116 -0.00149 -0.00263 -1.42990 Item Value Threshold Converged? Maximum Force 0.001352 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.006707 0.001800 NO RMS Displacement 0.001057 0.001200 YES Predicted change in Energy=-6.785624D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189728 0.576754 -0.063751 2 6 0 -0.796879 0.564302 -0.157696 3 6 0 -0.071897 1.757920 -0.047575 4 6 0 -0.747291 2.976665 0.159024 5 6 0 -2.148270 2.976484 0.270800 6 6 0 -2.863372 1.783473 0.157288 7 1 0 -2.750663 -0.351367 -0.156839 8 1 0 -0.272636 -0.377702 -0.315243 9 1 0 -2.680193 3.911087 0.438489 10 1 0 -3.949494 1.791872 0.239617 11 6 0 1.429747 1.751373 -0.095930 12 1 0 1.826384 2.178561 -1.037256 13 1 0 1.869526 0.744907 0.056258 14 6 0 0.004719 4.254041 0.218422 15 1 0 -0.583322 5.068469 0.681190 16 1 0 0.224441 4.613296 -0.811654 17 16 0 1.590728 4.129684 1.146411 18 8 0 1.933144 2.491614 1.021875 19 8 0 2.526422 4.890587 0.312551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396069 0.000000 3 C 2.425001 1.400875 0.000000 4 C 2.808884 2.433571 1.408609 0.000000 5 C 2.423293 2.797944 2.428495 1.405431 0.000000 6 C 1.399581 2.419915 2.799099 2.429302 1.395539 7 H 1.088449 2.157712 3.411279 3.897315 3.408863 8 H 2.156265 1.089506 2.161672 3.420820 3.887418 9 H 3.407430 3.886294 3.416958 2.165030 1.088368 10 H 2.159935 3.406430 3.888366 3.415308 2.156081 11 C 3.805440 2.524048 1.502437 2.511143 3.799684 12 H 4.432004 3.203275 2.181714 2.948196 4.259762 13 H 4.064508 2.681065 2.192282 3.440790 4.600940 14 C 4.291581 3.794496 2.511423 1.483488 2.504049 15 H 4.828145 4.586596 3.428176 2.162218 2.644595 16 H 4.762483 4.226714 2.970657 2.136595 3.079061 17 S 5.327256 4.484787 3.132919 2.787601 4.009572 18 O 4.673687 3.543860 2.387932 2.857363 4.178176 19 O 6.402565 5.475601 4.085897 3.795243 5.051563 6 7 8 9 10 6 C 0.000000 7 H 2.160769 0.000000 8 H 3.406740 2.483224 0.000000 9 H 2.153920 4.304405 4.975758 0.000000 10 H 1.089270 2.487538 4.305137 2.478255 0.000000 11 C 4.300700 4.679857 2.734807 4.673498 5.389848 12 H 4.855599 5.303304 3.385509 5.048635 5.927959 13 H 4.846561 4.753249 2.446860 5.556145 5.915298 14 C 3.785946 5.379846 4.670629 2.715658 4.658168 15 H 4.032902 5.896973 5.545285 2.407344 4.718282 16 H 4.298992 5.824766 5.040196 3.239267 5.146584 17 S 5.130504 6.373849 5.091668 4.334709 6.081258 18 O 4.924991 5.604459 3.858280 4.861906 5.975533 19 O 6.223194 7.452922 5.998644 5.299446 7.179474 11 12 13 14 15 11 C 0.000000 12 H 1.107206 0.000000 13 H 1.108847 1.803607 0.000000 14 C 2.897045 3.033613 3.977163 0.000000 15 H 3.957207 4.136582 5.010010 1.106001 0.000000 16 H 3.186789 2.923192 4.292320 1.112834 1.757341 17 S 2.688064 2.937825 3.566914 1.841753 2.413347 18 O 1.432079 2.085526 1.996859 2.733224 3.617852 19 O 3.350256 3.109199 4.205219 2.602507 3.136567 16 17 18 19 16 H 0.000000 17 S 2.436112 0.000000 18 O 3.283753 1.678104 0.000000 19 O 2.576790 1.466227 2.571030 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 -3.168253 0.456705 -0.086061 2 6 0 -2.059532 1.284760 0.098524 3 6 0 -0.778830 0.731078 0.223787 4 6 0 -0.605400 -0.665510 0.163424 5 6 0 -1.725299 -1.489630 -0.041241 6 6 0 -2.998135 -0.930399 -0.162402 7 1 0 -4.162905 0.889506 -0.175920 8 1 0 -2.191480 2.365323 0.143221 9 1 0 -1.602309 -2.569558 -0.097598 10 1 0 -3.862130 -1.575834 -0.315483 11 6 0 0.428047 1.613624 0.371689 12 1 0 0.855796 1.580902 1.392407 13 1 0 0.235846 2.670163 0.095421 14 6 0 0.737382 -1.266802 0.353479 15 1 0 0.789388 -2.307923 -0.016116 16 1 0 0.970321 -1.339670 1.439218 17 16 0 2.087045 -0.325213 -0.473489 18 8 0 1.417680 1.209822 -0.581423 19 8 0 3.156681 -0.323879 0.529357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258446 0.6887066 0.5675171 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 341.1198221846 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 -0.000049 -0.000012 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789654187707E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 -0.000041618 0.000039276 -0.000000166 2 6 0.000060547 0.000045861 -0.000003951 3 6 -0.000014799 -0.000026876 0.000013426 4 6 0.000031452 -0.000078171 -0.000070192 5 6 0.000018185 0.000015161 -0.000003224 6 6 0.000007058 -0.000055264 -0.000003763 7 1 0.000010624 0.000000575 0.000008095 8 1 -0.000006901 0.000003724 0.000006253 9 1 -0.000006209 -0.000004499 -0.000002145 10 1 0.000004537 0.000007037 -0.000002821 11 6 -0.000221988 -0.000350888 -0.000449674 12 1 -0.000016409 -0.000002942 0.000040110 13 1 -0.000023684 0.000025355 0.000026268 14 6 0.000041695 0.000103582 0.000191990 15 1 0.000038932 -0.000047092 -0.000013195 16 1 -0.000015985 -0.000010562 -0.000055797 17 16 0.000506480 0.000954892 -0.000629581 18 8 0.000259296 -0.000119462 0.000333743 19 8 -0.000631215 -0.000499707 0.000614623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954892 RMS 0.000238597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011687 RMS 0.000122248 Search for a local minimum. Step number 35 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 DE= -1.39D-06 DEPred=-6.79D-07 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 7.53D-03 DXNew= 2.3143D+00 2.2599D-02 Trust test= 2.05D+00 RLast= 7.53D-03 DXMaxT set to 1.38D+00 ITU= 1 1 -1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00103 0.00686 0.01028 0.01527 0.01580 Eigenvalues --- 0.02109 0.02144 0.02155 0.02157 0.02158 Eigenvalues --- 0.02175 0.03772 0.04409 0.05819 0.06796 Eigenvalues --- 0.07193 0.09717 0.10330 0.12745 0.13175 Eigenvalues --- 0.14426 0.15925 0.15999 0.16009 0.16020 Eigenvalues --- 0.17705 0.19423 0.21807 0.22001 0.22631 Eigenvalues --- 0.23891 0.24912 0.27922 0.32128 0.32762 Eigenvalues --- 0.33714 0.33728 0.33757 0.33833 0.35715 Eigenvalues --- 0.37092 0.37722 0.38590 0.42826 0.43457 Eigenvalues --- 0.43537 0.46282 0.46738 0.54725 0.61341 Eigenvalues --- 0.84200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.92587328D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67030 -1.21632 -0.36180 -0.28750 0.19532 Iteration 1 RMS(Cart)= 0.00142871 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63819 0.00001 0.00033 -0.00003 0.00030 2.63848 R2 2.64482 -0.00005 -0.00034 -0.00004 -0.00039 2.64444 R3 2.05687 -0.00001 0.00005 -0.00004 0.00001 2.05688 R4 2.64727 -0.00006 -0.00020 -0.00011 -0.00031 2.64696 R5 2.05887 -0.00001 0.00008 -0.00005 0.00003 2.05890 R6 2.66189 0.00001 0.00032 -0.00022 0.00010 2.66199 R7 2.83919 -0.00007 -0.00014 -0.00022 -0.00035 2.83884 R8 2.65588 0.00000 -0.00034 0.00009 -0.00024 2.65564 R9 2.80339 0.00010 0.00004 0.00024 0.00029 2.80367 R10 2.63719 0.00001 0.00036 -0.00003 0.00033 2.63751 R11 2.05672 0.00000 0.00007 -0.00003 0.00004 2.05676 R12 2.05842 0.00000 -0.00001 -0.00002 -0.00002 2.05840 R13 2.09232 -0.00004 -0.00025 -0.00003 -0.00028 2.09204 R14 2.09542 -0.00003 0.00014 -0.00010 0.00003 2.09545 R15 2.70624 0.00047 0.00089 -0.00009 0.00079 2.70703 R16 2.09004 -0.00006 0.00002 -0.00016 -0.00014 2.08990 R17 2.10295 0.00005 -0.00053 0.00030 -0.00023 2.10272 R18 3.48041 -0.00006 0.00021 -0.00013 0.00009 3.48049 R19 3.17116 0.00041 0.00028 0.00085 0.00113 3.17229 R20 2.77077 -0.00101 -0.00156 -0.00031 -0.00186 2.76891 A1 2.09269 0.00000 -0.00002 -0.00001 -0.00004 2.09266 A2 2.09532 -0.00001 -0.00026 -0.00001 -0.00027 2.09505 A3 2.09515 0.00001 0.00028 0.00002 0.00031 2.09546 A4 2.09837 0.00001 0.00014 -0.00003 0.00011 2.09848 A5 2.09152 -0.00001 -0.00033 0.00002 -0.00030 2.09121 A6 2.09329 0.00000 0.00018 0.00001 0.00019 2.09349 A7 2.09508 0.00002 -0.00016 0.00012 -0.00004 2.09504 A8 2.10715 -0.00003 -0.00012 0.00002 -0.00011 2.10704 A9 2.08027 0.00001 0.00027 -0.00011 0.00017 2.08044 A10 2.08232 -0.00003 0.00002 -0.00006 -0.00004 2.08229 A11 2.10345 0.00009 0.00033 -0.00001 0.00033 2.10378 A12 2.09698 -0.00006 -0.00034 0.00007 -0.00028 2.09671 A13 2.09953 0.00001 0.00013 -0.00002 0.00011 2.09964 A14 2.09362 0.00000 0.00024 0.00001 0.00024 2.09386 A15 2.09000 -0.00001 -0.00037 0.00001 -0.00036 2.08965 A16 2.09819 0.00000 -0.00009 0.00000 -0.00009 2.09810 A17 2.09268 0.00001 0.00035 -0.00001 0.00034 2.09302 A18 2.09232 -0.00001 -0.00026 0.00001 -0.00025 2.09207 A19 1.96462 0.00000 0.00068 -0.00023 0.00045 1.96507 A20 1.97789 0.00002 0.00013 -0.00013 0.00000 1.97789 A21 1.90070 -0.00005 -0.00002 0.00022 0.00020 1.90090 A22 1.90161 0.00001 -0.00067 0.00045 -0.00021 1.90140 A23 1.91585 -0.00001 -0.00019 -0.00007 -0.00026 1.91559 A24 1.79531 0.00002 -0.00001 -0.00024 -0.00026 1.79505 A25 1.96199 0.00001 -0.00025 0.00005 -0.00019 1.96181 A26 1.91878 -0.00007 -0.00029 -0.00017 -0.00047 1.91831 A27 1.98075 0.00006 -0.00032 0.00016 -0.00014 1.98061 A28 1.82818 0.00001 0.00147 -0.00037 0.00111 1.82929 A29 1.87208 -0.00005 -0.00041 -0.00005 -0.00047 1.87161 A30 1.89459 0.00003 -0.00006 0.00034 0.00027 1.89486 A31 1.77648 -0.00006 0.00055 -0.00031 0.00028 1.77676 A32 1.80078 0.00005 0.00032 0.00050 0.00081 1.80159 A33 1.91150 0.00006 0.00014 0.00000 0.00014 1.91164 A34 2.08377 -0.00003 0.00008 0.00012 0.00022 2.08398 D1 -0.01346 0.00000 0.00038 -0.00005 0.00033 -0.01313 D2 3.12603 0.00001 0.00028 -0.00004 0.00024 3.12627 D3 3.13395 0.00000 0.00038 0.00011 0.00049 3.13444 D4 -0.00975 0.00001 0.00029 0.00011 0.00040 -0.00935 D5 0.01119 -0.00001 -0.00069 0.00015 -0.00054 0.01065 D6 -3.13191 0.00000 -0.00071 0.00009 -0.00062 -3.13253 D7 -3.13622 -0.00001 -0.00070 0.00000 -0.00070 -3.13692 D8 0.00387 0.00000 -0.00072 -0.00006 -0.00078 0.00309 D9 0.00029 0.00001 0.00072 -0.00023 0.00049 0.00078 D10 3.10174 0.00002 0.00065 0.00035 0.00102 3.10275 D11 -3.13920 0.00001 0.00082 -0.00023 0.00058 -3.13861 D12 -0.03774 0.00001 0.00075 0.00035 0.00111 -0.03664 D13 0.01503 -0.00002 -0.00148 0.00039 -0.00109 0.01393 D14 -3.09511 -0.00003 -0.00175 0.00019 -0.00157 -3.09668 D15 -3.08704 -0.00003 -0.00141 -0.00018 -0.00160 -3.08865 D16 0.08601 -0.00003 -0.00168 -0.00039 -0.00208 0.08393 D17 1.89282 0.00000 0.00061 -0.00017 0.00044 1.89326 D18 -0.27503 -0.00003 0.00085 -0.00049 0.00036 -0.27467 D19 -2.26161 -0.00004 0.00081 -0.00026 0.00055 -2.26106 D20 -1.28858 0.00001 0.00054 0.00041 0.00095 -1.28763 D21 2.82676 -0.00002 0.00078 0.00009 0.00087 2.82763 D22 0.84018 -0.00003 0.00074 0.00033 0.00106 0.84124 D23 -0.01732 0.00001 0.00117 -0.00029 0.00088 -0.01644 D24 3.13305 0.00000 0.00144 -0.00038 0.00106 3.13411 D25 3.09293 0.00002 0.00145 -0.00009 0.00137 3.09430 D26 -0.03988 0.00001 0.00172 -0.00018 0.00155 -0.03834 D27 -2.83725 -0.00002 0.00199 -0.00034 0.00164 -2.83561 D28 1.41672 0.00000 0.00048 0.00019 0.00067 1.41739 D29 -0.70875 -0.00003 0.00102 -0.00024 0.00076 -0.70799 D30 0.33606 -0.00002 0.00171 -0.00054 0.00115 0.33722 D31 -1.69315 0.00000 0.00020 -0.00001 0.00019 -1.69296 D32 2.46457 -0.00004 0.00074 -0.00044 0.00028 2.46485 D33 0.00429 0.00000 -0.00009 0.00002 -0.00007 0.00422 D34 -3.13580 0.00000 -0.00007 0.00008 0.00001 -3.13579 D35 3.13712 0.00001 -0.00035 0.00011 -0.00024 3.13688 D36 -0.00297 0.00001 -0.00034 0.00017 -0.00017 -0.00313 D37 -1.10589 0.00004 0.00142 0.00038 0.00179 -1.10409 D38 1.05217 0.00000 0.00214 0.00019 0.00232 1.05449 D39 3.07425 0.00003 0.00129 0.00055 0.00183 3.07608 D40 0.41540 -0.00006 0.00053 0.00069 0.00121 0.41661 D41 2.39708 0.00000 0.00098 0.00075 0.00173 2.39881 D42 2.59318 -0.00004 -0.00030 0.00084 0.00053 2.59371 D43 -1.70832 0.00001 0.00015 0.00089 0.00104 -1.70728 D44 -1.72350 -0.00004 0.00117 0.00055 0.00171 -1.72179 D45 0.25818 0.00002 0.00162 0.00060 0.00222 0.26040 D46 0.46772 -0.00001 -0.00166 -0.00090 -0.00256 0.46516 D47 -1.42990 -0.00006 -0.00231 -0.00131 -0.00364 -1.43354 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.007343 0.001800 NO RMS Displacement 0.001429 0.001200 NO Predicted change in Energy=-1.602402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189823 0.576711 -0.062650 2 6 0 -0.796824 0.564245 -0.156697 3 6 0 -0.071843 1.757779 -0.047740 4 6 0 -0.747183 2.976694 0.158409 5 6 0 -2.148084 2.976672 0.269547 6 6 0 -2.863395 1.783502 0.156922 7 1 0 -2.750437 -0.351737 -0.154441 8 1 0 -0.272821 -0.378061 -0.313350 9 1 0 -2.680305 3.911372 0.435896 10 1 0 -3.949536 1.792411 0.238800 11 6 0 1.429567 1.751077 -0.097537 12 1 0 1.825756 2.178127 -1.038939 13 1 0 1.869398 0.744556 0.054263 14 6 0 0.004705 4.254280 0.218656 15 1 0 -0.583361 5.067968 0.682509 16 1 0 0.224430 4.613603 -0.811265 17 16 0 1.590506 4.129418 1.147023 18 8 0 1.934534 2.491252 1.020140 19 8 0 2.526081 4.892150 0.316436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396226 0.000000 3 C 2.425074 1.400712 0.000000 4 C 2.808913 2.433448 1.408665 0.000000 5 C 2.423202 2.797748 2.428404 1.405302 0.000000 6 C 1.399377 2.419848 2.799163 2.429416 1.395712 7 H 1.088453 2.157692 3.411204 3.897353 3.408945 8 H 2.156232 1.089522 2.161655 3.420812 3.887237 9 H 3.407211 3.886121 3.417008 2.165082 1.088392 10 H 2.159951 3.406524 3.888420 3.415267 2.156073 11 C 3.805304 2.523666 1.502251 2.511153 3.799529 12 H 4.431991 3.203263 2.181754 2.948113 4.259250 13 H 4.064372 2.680626 2.192132 3.440899 4.600962 14 C 4.291805 3.794693 2.511840 1.483641 2.503871 15 H 4.827771 4.586214 3.428158 2.162162 2.644317 16 H 4.762934 4.227141 2.970939 2.136299 3.078395 17 S 5.326905 4.484360 3.132975 2.787637 4.009469 18 O 4.674208 3.543814 2.388284 2.858294 4.179329 19 O 6.403629 5.476889 4.087311 3.795814 5.051640 6 7 8 9 10 6 C 0.000000 7 H 2.160776 0.000000 8 H 3.406550 2.482847 0.000000 9 H 2.153876 4.304361 4.975599 0.000000 10 H 1.089259 2.487940 4.305120 2.477860 0.000000 11 C 4.300619 4.679477 2.734580 4.673593 5.389766 12 H 4.855301 5.303216 3.385941 5.048155 5.927511 13 H 4.846574 4.752715 2.446326 5.556453 5.915408 14 C 3.786100 5.380093 4.671042 2.715521 4.658028 15 H 4.032681 5.896602 5.545034 2.407427 4.717763 16 H 4.299014 5.825449 5.041020 3.238213 5.146237 17 S 5.130386 6.373253 5.091369 4.335098 6.080998 18 O 4.926072 5.604569 3.857923 4.863623 5.976718 19 O 6.223793 7.453974 6.000467 5.299307 7.179695 11 12 13 14 15 11 C 0.000000 12 H 1.107057 0.000000 13 H 1.108864 1.803364 0.000000 14 C 2.897626 3.034499 3.977722 0.000000 15 H 3.957539 4.137440 5.010251 1.105925 0.000000 16 H 3.186820 2.923632 4.292387 1.112713 1.757936 17 S 2.689114 2.939610 3.567800 1.841798 2.412954 18 O 1.432499 2.085591 1.997025 2.734024 3.618461 19 O 3.352619 3.113425 4.207434 2.602649 3.135850 16 17 18 19 16 H 0.000000 17 S 2.436286 0.000000 18 O 3.283730 1.678703 0.000000 19 O 2.578158 1.465242 2.570883 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 -3.168327 0.456224 -0.087635 2 6 0 -2.059645 1.284528 0.097250 3 6 0 -0.779119 0.731175 0.223920 4 6 0 -0.605430 -0.665461 0.164112 5 6 0 -1.725127 -1.489752 -0.040087 6 6 0 -2.998139 -0.930750 -0.162432 7 1 0 -4.162752 0.889237 -0.179013 8 1 0 -2.191970 2.365102 0.140939 9 1 0 -1.602375 -2.569801 -0.095068 10 1 0 -3.861816 -1.576682 -0.315141 11 6 0 0.427136 1.613988 0.373411 12 1 0 0.854234 1.581212 1.394238 13 1 0 0.234816 2.670604 0.097447 14 6 0 0.737530 -1.266897 0.353641 15 1 0 0.789453 -2.307536 -0.017094 16 1 0 0.970327 -1.339767 1.439287 17 16 0 2.086842 -0.324918 -0.473556 18 8 0 1.418224 1.211252 -0.579270 19 8 0 3.157693 -0.325253 0.526549 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255544 0.6886706 0.5673998 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 341.1084988325 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 -0.000104 0.000004 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789673407870E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060818 -0.000046391 -0.000000930 2 6 -0.000050493 -0.000047597 -0.000011009 3 6 -0.000026055 0.000052527 -0.000011823 4 6 0.000050238 0.000011936 -0.000014379 5 6 -0.000088755 -0.000037949 -0.000005418 6 6 0.000015582 0.000090352 0.000001843 7 1 -0.000003685 0.000011449 -0.000003721 8 1 0.000002989 0.000013058 0.000000791 9 1 0.000017695 -0.000004940 0.000014000 10 1 0.000000650 -0.000010465 0.000001471 11 6 -0.000012071 -0.000203823 -0.000149379 12 1 -0.000026497 0.000037130 0.000000606 13 1 -0.000021655 0.000032535 0.000034981 14 6 0.000062998 -0.000112817 0.000161821 15 1 0.000018869 -0.000004964 -0.000053794 16 1 -0.000014366 0.000060265 -0.000062706 17 16 0.000079127 0.000334997 -0.000159535 18 8 0.000080713 -0.000080599 0.000118930 19 8 -0.000146102 -0.000094704 0.000138250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334997 RMS 0.000081570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220955 RMS 0.000039726 Search for a local minimum. Step number 36 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 DE= -1.92D-06 DEPred=-1.60D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.28D-03 DXNew= 2.3143D+00 2.7853D-02 Trust test= 1.20D+00 RLast= 9.28D-03 DXMaxT set to 1.38D+00 ITU= 1 1 1 -1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00102 0.00680 0.01085 0.01531 0.01584 Eigenvalues --- 0.02114 0.02150 0.02155 0.02157 0.02159 Eigenvalues --- 0.02178 0.03741 0.04317 0.06126 0.06810 Eigenvalues --- 0.07175 0.09663 0.10262 0.12900 0.13175 Eigenvalues --- 0.14252 0.15891 0.15999 0.16003 0.16020 Eigenvalues --- 0.17504 0.19852 0.21946 0.22003 0.22654 Eigenvalues --- 0.23991 0.25002 0.26808 0.32389 0.32945 Eigenvalues --- 0.33723 0.33727 0.33769 0.33836 0.36051 Eigenvalues --- 0.36881 0.37639 0.38497 0.42050 0.42830 Eigenvalues --- 0.43725 0.45973 0.46762 0.52101 0.59674 Eigenvalues --- 0.70262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.29235459D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24469 -0.39654 0.05356 0.03971 0.05858 Iteration 1 RMS(Cart)= 0.00044758 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63848 -0.00004 0.00003 -0.00005 -0.00002 2.63846 R2 2.64444 0.00004 -0.00006 0.00011 0.00004 2.64448 R3 2.05688 -0.00001 -0.00001 -0.00001 -0.00001 2.05686 R4 2.64696 0.00003 -0.00004 0.00010 0.00005 2.64702 R5 2.05890 -0.00001 0.00000 -0.00001 -0.00002 2.05888 R6 2.66199 -0.00001 -0.00004 -0.00001 -0.00004 2.66195 R7 2.83884 0.00000 -0.00008 0.00011 0.00003 2.83887 R8 2.65564 0.00004 0.00000 0.00004 0.00005 2.65568 R9 2.80367 0.00000 0.00010 -0.00014 -0.00003 2.80364 R10 2.63751 -0.00005 0.00003 -0.00008 -0.00005 2.63747 R11 2.05676 -0.00001 0.00000 -0.00002 -0.00002 2.05674 R12 2.05840 0.00000 -0.00001 0.00001 0.00000 2.05840 R13 2.09204 0.00000 -0.00010 0.00005 -0.00006 2.09198 R14 2.09545 -0.00003 -0.00004 -0.00005 -0.00009 2.09536 R15 2.70703 0.00017 0.00035 0.00005 0.00039 2.70742 R16 2.08990 -0.00004 -0.00014 0.00004 -0.00010 2.08980 R17 2.10272 0.00007 0.00016 0.00006 0.00022 2.10294 R18 3.48049 -0.00006 -0.00024 -0.00016 -0.00040 3.48010 R19 3.17229 0.00019 0.00009 0.00031 0.00040 3.17269 R20 2.76891 -0.00022 -0.00019 -0.00012 -0.00031 2.76859 A1 2.09266 0.00000 -0.00002 0.00001 -0.00001 2.09265 A2 2.09505 0.00001 -0.00004 0.00005 0.00001 2.09506 A3 2.09546 -0.00001 0.00006 -0.00006 0.00000 2.09546 A4 2.09848 -0.00001 0.00002 -0.00004 -0.00001 2.09847 A5 2.09121 0.00001 -0.00005 0.00007 0.00002 2.09123 A6 2.09349 0.00000 0.00003 -0.00003 -0.00001 2.09348 A7 2.09504 0.00001 0.00002 0.00000 0.00002 2.09506 A8 2.10704 -0.00001 -0.00009 0.00000 -0.00010 2.10694 A9 2.08044 -0.00001 0.00008 0.00000 0.00009 2.08052 A10 2.08229 -0.00001 -0.00004 0.00003 -0.00001 2.08228 A11 2.10378 0.00003 0.00023 -0.00008 0.00016 2.10393 A12 2.09671 -0.00001 -0.00019 0.00004 -0.00015 2.09655 A13 2.09964 0.00000 0.00004 -0.00004 0.00000 2.09964 A14 2.09386 -0.00001 0.00003 -0.00006 -0.00003 2.09383 A15 2.08965 0.00001 -0.00006 0.00010 0.00004 2.08968 A16 2.09810 0.00001 -0.00002 0.00003 0.00002 2.09811 A17 2.09302 -0.00002 0.00006 -0.00008 -0.00002 2.09300 A18 2.09207 0.00001 -0.00004 0.00004 0.00000 2.09207 A19 1.96507 -0.00003 0.00007 -0.00019 -0.00012 1.96495 A20 1.97789 0.00001 0.00002 0.00002 0.00004 1.97793 A21 1.90090 0.00000 -0.00002 0.00013 0.00012 1.90102 A22 1.90140 0.00003 0.00019 0.00022 0.00041 1.90181 A23 1.91559 -0.00001 -0.00012 -0.00009 -0.00022 1.91538 A24 1.79505 0.00000 -0.00016 -0.00009 -0.00025 1.79480 A25 1.96181 -0.00001 0.00001 -0.00015 -0.00014 1.96166 A26 1.91831 -0.00002 -0.00041 0.00017 -0.00025 1.91806 A27 1.98061 0.00007 0.00020 0.00017 0.00039 1.98100 A28 1.82929 -0.00002 0.00011 -0.00036 -0.00025 1.82904 A29 1.87161 -0.00002 0.00005 -0.00002 0.00003 1.87164 A30 1.89486 0.00000 0.00004 0.00015 0.00019 1.89505 A31 1.77676 -0.00005 0.00001 -0.00011 -0.00008 1.77668 A32 1.80159 0.00001 0.00015 0.00011 0.00026 1.80185 A33 1.91164 0.00004 0.00005 0.00006 0.00011 1.91174 A34 2.08398 -0.00001 0.00011 -0.00002 0.00010 2.08408 D1 -0.01313 0.00000 0.00006 -0.00004 0.00001 -0.01311 D2 3.12627 0.00000 0.00005 -0.00009 -0.00004 3.12623 D3 3.13444 0.00000 0.00010 -0.00011 -0.00001 3.13443 D4 -0.00935 0.00000 0.00010 -0.00016 -0.00006 -0.00941 D5 0.01065 0.00000 -0.00010 0.00004 -0.00006 0.01059 D6 -3.13253 0.00000 -0.00015 0.00017 0.00002 -3.13251 D7 -3.13692 0.00000 -0.00015 0.00011 -0.00004 -3.13696 D8 0.00309 0.00001 -0.00020 0.00024 0.00004 0.00313 D9 0.00078 0.00000 0.00007 -0.00008 -0.00001 0.00077 D10 3.10275 0.00000 0.00026 -0.00022 0.00004 3.10279 D11 -3.13861 0.00000 0.00008 -0.00003 0.00005 -3.13857 D12 -0.03664 0.00000 0.00026 -0.00017 0.00009 -0.03655 D13 0.01393 0.00000 -0.00015 0.00020 0.00005 0.01398 D14 -3.09668 0.00000 -0.00020 0.00031 0.00012 -3.09656 D15 -3.08865 0.00000 -0.00034 0.00034 0.00000 -3.08864 D16 0.08393 0.00000 -0.00038 0.00045 0.00007 0.08400 D17 1.89326 0.00001 -0.00034 -0.00008 -0.00043 1.89283 D18 -0.27467 -0.00002 -0.00067 -0.00025 -0.00092 -0.27559 D19 -2.26106 -0.00003 -0.00047 -0.00024 -0.00070 -2.26176 D20 -1.28763 0.00001 -0.00016 -0.00023 -0.00038 -1.28801 D21 2.82763 -0.00002 -0.00048 -0.00039 -0.00087 2.82676 D22 0.84124 -0.00003 -0.00028 -0.00038 -0.00066 0.84058 D23 -0.01644 0.00000 0.00011 -0.00020 -0.00009 -0.01653 D24 3.13411 -0.00001 0.00014 -0.00032 -0.00018 3.13393 D25 3.09430 0.00000 0.00016 -0.00032 -0.00015 3.09415 D26 -0.03834 -0.00001 0.00019 -0.00044 -0.00025 -0.03858 D27 -2.83561 -0.00003 0.00061 -0.00035 0.00026 -2.83536 D28 1.41739 0.00002 0.00073 0.00008 0.00081 1.41820 D29 -0.70799 -0.00002 0.00085 -0.00036 0.00048 -0.70751 D30 0.33722 -0.00003 0.00057 -0.00024 0.00033 0.33754 D31 -1.69296 0.00002 0.00068 0.00019 0.00088 -1.69208 D32 2.46485 -0.00002 0.00080 -0.00025 0.00055 2.46540 D33 0.00422 0.00000 0.00001 0.00008 0.00009 0.00432 D34 -3.13579 0.00000 0.00006 -0.00005 0.00001 -3.13577 D35 3.13688 0.00001 -0.00001 0.00020 0.00019 3.13707 D36 -0.00313 0.00001 0.00004 0.00007 0.00011 -0.00302 D37 -1.10409 0.00002 0.00014 0.00018 0.00032 -1.10378 D38 1.05449 -0.00002 0.00014 -0.00003 0.00010 1.05459 D39 3.07608 0.00001 0.00022 0.00014 0.00035 3.07644 D40 0.41661 -0.00002 -0.00085 0.00013 -0.00071 0.41590 D41 2.39881 0.00001 -0.00074 0.00020 -0.00054 2.39827 D42 2.59371 0.00000 -0.00065 0.00004 -0.00061 2.59310 D43 -1.70728 0.00003 -0.00054 0.00011 -0.00043 -1.70771 D44 -1.72179 -0.00004 -0.00048 -0.00031 -0.00079 -1.72258 D45 0.26040 -0.00001 -0.00037 -0.00025 -0.00062 0.25979 D46 0.46516 0.00000 0.00038 -0.00006 0.00033 0.46548 D47 -1.43354 -0.00001 0.00019 -0.00016 0.00003 -1.43351 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001854 0.001800 NO RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-1.936159D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189855 0.576752 -0.062944 2 6 0 -0.796857 0.564191 -0.156843 3 6 0 -0.071798 1.757689 -0.047635 4 6 0 -0.747053 2.976610 0.158601 5 6 0 -2.147985 2.976668 0.269634 6 6 0 -2.863360 1.783592 0.156714 7 1 0 -2.750536 -0.351628 -0.154930 8 1 0 -0.272893 -0.378121 -0.313521 9 1 0 -2.680108 3.911370 0.436220 10 1 0 -3.949507 1.792558 0.238497 11 6 0 1.429629 1.750751 -0.097335 12 1 0 1.825804 2.177499 -1.038846 13 1 0 1.869338 0.744348 0.055244 14 6 0 0.004705 4.254245 0.218995 15 1 0 -0.583450 5.067629 0.683144 16 1 0 0.223591 4.613934 -0.811102 17 16 0 1.590823 4.129959 1.146480 18 8 0 1.934858 2.491540 1.020083 19 8 0 2.526019 4.892437 0.315526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396215 0.000000 3 C 2.425079 1.400740 0.000000 4 C 2.808928 2.433464 1.408641 0.000000 5 C 2.423212 2.797762 2.428400 1.405326 0.000000 6 C 1.399401 2.419853 2.799152 2.429414 1.395687 7 H 1.088446 2.157681 3.411212 3.897360 3.408941 8 H 2.156227 1.089514 2.161671 3.420811 3.887242 9 H 3.407226 3.886124 3.416978 2.165076 1.088381 10 H 2.159960 3.406520 3.888408 3.415271 2.156054 11 C 3.805275 2.523630 1.502265 2.511209 3.799587 12 H 4.431737 3.202974 2.181659 2.948228 4.259319 13 H 4.064370 2.680679 2.192134 3.440810 4.600881 14 C 4.291799 3.794766 2.511919 1.483624 2.503766 15 H 4.827541 4.586073 3.428050 2.162006 2.644027 16 H 4.762699 4.227267 2.971241 2.136189 3.077824 17 S 5.327430 4.484904 3.133350 2.787792 4.009692 18 O 4.674678 3.544305 2.388562 2.858337 4.179490 19 O 6.403736 5.477075 4.087442 3.795789 5.051593 6 7 8 9 10 6 C 0.000000 7 H 2.160791 0.000000 8 H 3.406559 2.482855 0.000000 9 H 2.153867 4.304366 4.975594 0.000000 10 H 1.089259 2.487941 4.305121 2.477868 0.000000 11 C 4.300625 4.679433 2.734486 4.673638 5.389771 12 H 4.855182 5.302894 3.385531 5.048304 5.927395 13 H 4.846520 4.752744 2.446443 5.556315 5.915343 14 C 3.786001 5.380078 4.671130 2.715322 4.657905 15 H 4.032371 5.896353 5.544906 2.407048 4.717429 16 H 4.298461 5.825187 5.041300 3.237418 5.145539 17 S 5.130772 6.373828 5.091938 4.335102 6.081377 18 O 4.926408 5.605103 3.858448 4.863613 5.977057 19 O 6.223788 7.454098 6.000699 5.299134 7.179667 11 12 13 14 15 11 C 0.000000 12 H 1.107028 0.000000 13 H 1.108816 1.803566 0.000000 14 C 2.897922 3.035035 3.977819 0.000000 15 H 3.957690 4.137947 5.010108 1.105873 0.000000 16 H 3.187759 2.924923 4.293336 1.112828 1.757818 17 S 2.689552 2.939892 3.568014 1.841588 2.412752 18 O 1.432707 2.085595 1.996969 2.733928 3.618237 19 O 3.353015 3.113762 4.207804 2.602620 3.136022 16 17 18 19 16 H 0.000000 17 S 2.436326 0.000000 18 O 3.284240 1.678914 0.000000 19 O 2.578377 1.465076 2.571026 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 -3.168518 0.456056 -0.087300 2 6 0 -2.059901 1.284478 0.097363 3 6 0 -0.779258 0.731244 0.223692 4 6 0 -0.605414 -0.665345 0.163774 5 6 0 -1.725077 -1.489766 -0.040249 6 6 0 -2.998167 -0.930917 -0.162200 7 1 0 -4.163015 0.888941 -0.178407 8 1 0 -2.192318 2.365030 0.141098 9 1 0 -1.602157 -2.569772 -0.095480 10 1 0 -3.861807 -1.576932 -0.314758 11 6 0 0.426854 1.614310 0.372986 12 1 0 0.853824 1.581788 1.393843 13 1 0 0.234541 2.670685 0.096292 14 6 0 0.737534 -1.266841 0.353060 15 1 0 0.789285 -2.307304 -0.018039 16 1 0 0.969909 -1.340484 1.438861 17 16 0 2.087197 -0.324983 -0.473235 18 8 0 1.418424 1.211319 -0.579399 19 8 0 3.157610 -0.325260 0.527097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255015 0.6886122 0.5673403 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 341.1033713552 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 0.000015 -0.000017 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) = -0.789676548958E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.000061128 -0.000033964 -0.000005364 2 6 -0.000052117 -0.000030656 -0.000002967 3 6 -0.000002596 0.000040852 0.000000564 4 6 0.000043272 -0.000011033 -0.000005944 5 6 -0.000078201 -0.000042654 -0.000003106 6 6 0.000013043 0.000072483 0.000006737 7 1 -0.000006032 0.000009552 -0.000003549 8 1 0.000004460 0.000010879 -0.000001433 9 1 0.000011735 -0.000001357 0.000009553 10 1 -0.000000223 -0.000011040 0.000000313 11 6 0.000006837 -0.000080911 -0.000031676 12 1 -0.000014149 0.000022497 -0.000007951 13 1 -0.000016429 0.000018390 0.000017318 14 6 0.000038018 -0.000082992 0.000059188 15 1 0.000004150 0.000024638 -0.000029298 16 1 -0.000004468 0.000044921 -0.000024295 17 16 0.000042471 0.000152030 -0.000060032 18 8 0.000014955 -0.000070558 0.000029191 19 8 -0.000065854 -0.000031076 0.000052752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152030 RMS 0.000040656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096596 RMS 0.000019040 Search for a local minimum. Step number 37 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 DE= -3.14D-07 DEPred=-1.94D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 3.07D-03 DXMaxT set to 1.38D+00 ITU= 0 1 1 1 -1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00102 0.00672 0.01090 0.01524 0.01606 Eigenvalues --- 0.02113 0.02133 0.02154 0.02158 0.02159 Eigenvalues --- 0.02181 0.03725 0.04199 0.05327 0.06762 Eigenvalues --- 0.07276 0.09741 0.10645 0.12593 0.13187 Eigenvalues --- 0.13695 0.15922 0.16001 0.16013 0.16021 Eigenvalues --- 0.17683 0.18006 0.21768 0.22004 0.22655 Eigenvalues --- 0.23875 0.24802 0.27398 0.31525 0.32517 Eigenvalues --- 0.33699 0.33727 0.33730 0.33834 0.34762 Eigenvalues --- 0.36645 0.37193 0.38149 0.42679 0.43436 Eigenvalues --- 0.44862 0.45708 0.46615 0.46974 0.56291 Eigenvalues --- 0.66475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-7.57202799D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.84252 -0.86572 -0.14801 0.19671 -0.02550 Iteration 1 RMS(Cart)= 0.00038441 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63846 -0.00004 -0.00004 -0.00008 -0.00012 2.63834 R2 2.64448 0.00003 0.00007 0.00003 0.00010 2.64459 R3 2.05686 0.00000 -0.00002 0.00000 -0.00002 2.05684 R4 2.64702 0.00002 0.00004 0.00003 0.00007 2.64708 R5 2.05888 -0.00001 -0.00002 -0.00001 -0.00003 2.05885 R6 2.66195 -0.00002 -0.00006 -0.00004 -0.00010 2.66185 R7 2.83887 -0.00001 0.00001 -0.00003 -0.00002 2.83885 R8 2.65568 0.00004 0.00006 0.00007 0.00013 2.65581 R9 2.80364 0.00002 -0.00003 0.00002 -0.00002 2.80363 R10 2.63747 -0.00004 -0.00006 -0.00007 -0.00013 2.63733 R11 2.05674 -0.00001 -0.00002 0.00000 -0.00003 2.05671 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R13 2.09198 0.00001 -0.00004 0.00005 0.00001 2.09199 R14 2.09536 -0.00002 -0.00010 -0.00001 -0.00011 2.09525 R15 2.70742 0.00004 0.00031 -0.00015 0.00016 2.70759 R16 2.08980 0.00000 -0.00009 0.00007 -0.00002 2.08978 R17 2.10294 0.00004 0.00023 -0.00003 0.00020 2.10314 R18 3.48010 -0.00002 -0.00035 0.00006 -0.00029 3.47981 R19 3.17269 0.00010 0.00024 0.00017 0.00041 3.17310 R20 2.76859 -0.00009 -0.00010 -0.00010 -0.00021 2.76838 A1 2.09265 0.00000 0.00001 0.00000 0.00001 2.09265 A2 2.09506 0.00001 0.00002 0.00006 0.00009 2.09515 A3 2.09546 -0.00001 -0.00003 -0.00006 -0.00009 2.09537 A4 2.09847 0.00000 -0.00004 0.00001 -0.00004 2.09843 A5 2.09123 0.00001 0.00006 0.00005 0.00010 2.09134 A6 2.09348 -0.00001 -0.00001 -0.00005 -0.00007 2.09341 A7 2.09506 0.00001 0.00004 0.00001 0.00005 2.09511 A8 2.10694 -0.00001 0.00001 -0.00005 -0.00004 2.10690 A9 2.08052 0.00000 -0.00005 0.00005 -0.00001 2.08052 A10 2.08228 -0.00001 0.00000 -0.00002 -0.00002 2.08226 A11 2.10393 0.00001 -0.00003 -0.00001 -0.00004 2.10389 A12 2.09655 0.00000 0.00002 0.00003 0.00006 2.09661 A13 2.09964 0.00000 -0.00004 0.00000 -0.00003 2.09960 A14 2.09383 -0.00001 -0.00003 -0.00004 -0.00008 2.09376 A15 2.08968 0.00001 0.00007 0.00004 0.00011 2.08980 A16 2.09811 0.00001 0.00003 0.00000 0.00003 2.09815 A17 2.09300 -0.00001 -0.00005 -0.00007 -0.00012 2.09288 A18 2.09207 0.00001 0.00002 0.00006 0.00009 2.09216 A19 1.96495 -0.00002 -0.00014 -0.00006 -0.00020 1.96475 A20 1.97793 0.00000 0.00006 -0.00006 -0.00001 1.97792 A21 1.90102 0.00000 0.00000 0.00008 0.00007 1.90109 A22 1.90181 0.00002 0.00040 0.00002 0.00043 1.90224 A23 1.91538 0.00000 -0.00014 0.00003 -0.00011 1.91527 A24 1.79480 0.00000 -0.00019 0.00000 -0.00018 1.79462 A25 1.96166 0.00000 -0.00001 0.00008 0.00007 1.96173 A26 1.91806 0.00000 -0.00013 0.00016 0.00004 1.91810 A27 1.98100 0.00002 0.00020 -0.00002 0.00017 1.98117 A28 1.82904 -0.00002 -0.00038 -0.00015 -0.00053 1.82852 A29 1.87164 -0.00001 0.00009 -0.00001 0.00009 1.87173 A30 1.89505 0.00000 0.00019 -0.00008 0.00011 1.89516 A31 1.77668 -0.00002 -0.00020 0.00001 -0.00020 1.77648 A32 1.80185 -0.00001 0.00014 -0.00003 0.00011 1.80196 A33 1.91174 0.00003 0.00015 0.00002 0.00017 1.91192 A34 2.08408 0.00000 0.00012 -0.00003 0.00008 2.08416 D1 -0.01311 0.00000 -0.00003 -0.00011 -0.00014 -0.01326 D2 3.12623 0.00000 -0.00010 0.00001 -0.00009 3.12614 D3 3.13443 0.00000 -0.00003 -0.00013 -0.00016 3.13428 D4 -0.00941 0.00000 -0.00009 -0.00001 -0.00010 -0.00951 D5 0.01059 0.00000 0.00002 0.00019 0.00021 0.01080 D6 -3.13251 0.00000 0.00011 0.00006 0.00016 -3.13234 D7 -3.13696 0.00000 0.00002 0.00021 0.00022 -3.13673 D8 0.00313 0.00000 0.00010 0.00008 0.00018 0.00331 D9 0.00077 0.00000 -0.00007 -0.00010 -0.00017 0.00060 D10 3.10279 0.00000 -0.00012 0.00003 -0.00008 3.10271 D11 -3.13857 0.00000 0.00000 -0.00023 -0.00023 -3.13880 D12 -0.03655 0.00000 -0.00005 -0.00009 -0.00014 -0.03669 D13 0.01398 0.00000 0.00018 0.00025 0.00043 0.01440 D14 -3.09656 0.00000 0.00024 0.00027 0.00052 -3.09604 D15 -3.08864 0.00000 0.00023 0.00011 0.00034 -3.08831 D16 0.08400 0.00000 0.00029 0.00014 0.00043 0.08443 D17 1.89283 0.00000 0.00002 -0.00028 -0.00026 1.89257 D18 -0.27559 -0.00001 -0.00046 -0.00021 -0.00067 -0.27626 D19 -2.26176 -0.00001 -0.00026 -0.00023 -0.00049 -2.26225 D20 -1.28801 0.00000 -0.00002 -0.00015 -0.00017 -1.28818 D21 2.82676 -0.00001 -0.00050 -0.00008 -0.00058 2.82618 D22 0.84058 -0.00001 -0.00030 -0.00009 -0.00040 0.84019 D23 -0.01653 0.00000 -0.00019 -0.00017 -0.00036 -0.01689 D24 3.13393 -0.00001 -0.00031 -0.00014 -0.00045 3.13348 D25 3.09415 0.00000 -0.00026 -0.00020 -0.00046 3.09369 D26 -0.03858 -0.00001 -0.00037 -0.00017 -0.00054 -0.03912 D27 -2.83536 -0.00002 -0.00069 -0.00006 -0.00075 -2.83611 D28 1.41820 0.00001 -0.00014 -0.00003 -0.00017 1.41804 D29 -0.70751 -0.00001 -0.00043 -0.00003 -0.00045 -0.70796 D30 0.33754 -0.00002 -0.00063 -0.00004 -0.00066 0.33688 D31 -1.69208 0.00001 -0.00007 0.00000 -0.00007 -1.69215 D32 2.46540 -0.00001 -0.00036 0.00000 -0.00036 2.46503 D33 0.00432 0.00000 0.00009 -0.00004 0.00005 0.00437 D34 -3.13577 0.00000 0.00001 0.00009 0.00009 -3.13568 D35 3.13707 0.00000 0.00021 -0.00008 0.00013 3.13720 D36 -0.00302 0.00000 0.00013 0.00005 0.00018 -0.00284 D37 -1.10378 0.00001 0.00011 0.00008 0.00019 -1.10358 D38 1.05459 -0.00001 -0.00016 0.00007 -0.00009 1.05450 D39 3.07644 0.00001 0.00015 0.00011 0.00026 3.07670 D40 0.41590 -0.00001 0.00023 -0.00002 0.00021 0.41611 D41 2.39827 0.00001 0.00037 -0.00001 0.00036 2.39863 D42 2.59310 0.00001 0.00043 0.00006 0.00048 2.59358 D43 -1.70771 0.00002 0.00056 0.00007 0.00063 -1.70708 D44 -1.72258 -0.00003 0.00012 -0.00015 -0.00003 -1.72261 D45 0.25979 -0.00001 0.00026 -0.00014 0.00012 0.25991 D46 0.46548 0.00000 -0.00012 -0.00002 -0.00013 0.46535 D47 -1.43351 0.00001 -0.00023 0.00001 -0.00022 -1.43373 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001701 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.071961D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4007 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,11) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4053 -DE/DX = 0.0 ! ! R9 R(4,14) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3957 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.107 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1088 -DE/DX = 0.0 ! ! R15 R(11,18) 1.4327 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1059 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1128 -DE/DX = 0.0 ! ! R18 R(14,17) 1.8416 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6789 -DE/DX = 0.0001 ! ! R20 R(17,19) 1.4651 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.9 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0382 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.061 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2334 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8189 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9476 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0379 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.7187 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.2051 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3058 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.5465 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.1237 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.3002 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9678 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.7301 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2131 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.92 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.8669 -DE/DX = 0.0 ! ! A19 A(3,11,12) 112.5836 -DE/DX = 0.0 ! ! A20 A(3,11,13) 113.3268 -DE/DX = 0.0 ! ! A21 A(3,11,18) 108.9203 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.9655 -DE/DX = 0.0 ! ! A23 A(12,11,18) 109.7431 -DE/DX = 0.0 ! ! A24 A(13,11,18) 102.8343 -DE/DX = 0.0 ! ! A25 A(4,14,15) 112.395 -DE/DX = 0.0 ! ! A26 A(4,14,16) 109.8969 -DE/DX = 0.0 ! ! A27 A(4,14,17) 113.5029 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.7966 -DE/DX = 0.0 ! ! A29 A(15,14,17) 107.237 -DE/DX = 0.0 ! ! A30 A(16,14,17) 108.5782 -DE/DX = 0.0 ! ! A31 A(14,17,18) 101.7963 -DE/DX = 0.0 ! ! A32 A(14,17,19) 103.2384 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5349 -DE/DX = 0.0 ! ! A34 A(11,18,17) 119.4089 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7513 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.1197 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5899 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.5391 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6069 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4793 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7344 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.1794 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0441 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 177.7769 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.8267 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -2.0939 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8008 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -177.4198 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -176.9662 -DE/DX = 0.0 ! ! D16 D(11,3,4,14) 4.8131 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) 108.4509 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) -15.7903 -DE/DX = 0.0 ! ! D19 D(2,3,11,18) -129.5895 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) -73.7977 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) 161.9612 -DE/DX = 0.0 ! ! D22 D(4,3,11,18) 48.1619 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9468 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.561 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.2815 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.2107 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) -162.454 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) 81.2571 -DE/DX = 0.0 ! ! D29 D(3,4,14,17) -40.5372 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) 19.3399 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) -96.949 -DE/DX = 0.0 ! ! D32 D(5,4,14,17) 141.2568 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2473 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.6666 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7407 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1732 -DE/DX = 0.0 ! ! D37 D(3,11,18,17) -63.2417 -DE/DX = 0.0 ! ! D38 D(12,11,18,17) 60.4236 -DE/DX = 0.0 ! ! D39 D(13,11,18,17) 176.2668 -DE/DX = 0.0 ! ! D40 D(4,14,17,18) 23.8294 -DE/DX = 0.0 ! ! D41 D(4,14,17,19) 137.4109 -DE/DX = 0.0 ! ! D42 D(15,14,17,18) 148.5738 -DE/DX = 0.0 ! ! D43 D(15,14,17,19) -97.8448 -DE/DX = 0.0 ! ! D44 D(16,14,17,18) -98.6968 -DE/DX = 0.0 ! ! D45 D(16,14,17,19) 14.8846 -DE/DX = 0.0 ! ! D46 D(14,17,18,11) 26.6702 -DE/DX = 0.0 ! ! D47 D(19,17,18,11) -82.1338 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189855 0.576752 -0.062944 2 6 0 -0.796857 0.564191 -0.156843 3 6 0 -0.071798 1.757689 -0.047635 4 6 0 -0.747053 2.976610 0.158601 5 6 0 -2.147985 2.976668 0.269634 6 6 0 -2.863360 1.783592 0.156714 7 1 0 -2.750536 -0.351628 -0.154930 8 1 0 -0.272893 -0.378121 -0.313521 9 1 0 -2.680108 3.911370 0.436220 10 1 0 -3.949507 1.792558 0.238497 11 6 0 1.429629 1.750751 -0.097335 12 1 0 1.825804 2.177499 -1.038846 13 1 0 1.869338 0.744348 0.055244 14 6 0 0.004705 4.254245 0.218995 15 1 0 -0.583450 5.067629 0.683144 16 1 0 0.223591 4.613934 -0.811102 17 16 0 1.590823 4.129959 1.146480 18 8 0 1.934858 2.491540 1.020083 19 8 0 2.526019 4.892437 0.315526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396215 0.000000 3 C 2.425079 1.400740 0.000000 4 C 2.808928 2.433464 1.408641 0.000000 5 C 2.423212 2.797762 2.428400 1.405326 0.000000 6 C 1.399401 2.419853 2.799152 2.429414 1.395687 7 H 1.088446 2.157681 3.411212 3.897360 3.408941 8 H 2.156227 1.089514 2.161671 3.420811 3.887242 9 H 3.407226 3.886124 3.416978 2.165076 1.088381 10 H 2.159960 3.406520 3.888408 3.415271 2.156054 11 C 3.805275 2.523630 1.502265 2.511209 3.799587 12 H 4.431737 3.202974 2.181659 2.948228 4.259319 13 H 4.064370 2.680679 2.192134 3.440810 4.600881 14 C 4.291799 3.794766 2.511919 1.483624 2.503766 15 H 4.827541 4.586073 3.428050 2.162006 2.644027 16 H 4.762699 4.227267 2.971241 2.136189 3.077824 17 S 5.327430 4.484904 3.133350 2.787792 4.009692 18 O 4.674678 3.544305 2.388562 2.858337 4.179490 19 O 6.403736 5.477075 4.087442 3.795789 5.051593 6 7 8 9 10 6 C 0.000000 7 H 2.160791 0.000000 8 H 3.406559 2.482855 0.000000 9 H 2.153867 4.304366 4.975594 0.000000 10 H 1.089259 2.487941 4.305121 2.477868 0.000000 11 C 4.300625 4.679433 2.734486 4.673638 5.389771 12 H 4.855182 5.302894 3.385531 5.048304 5.927395 13 H 4.846520 4.752744 2.446443 5.556315 5.915343 14 C 3.786001 5.380078 4.671130 2.715322 4.657905 15 H 4.032371 5.896353 5.544906 2.407048 4.717429 16 H 4.298461 5.825187 5.041300 3.237418 5.145539 17 S 5.130772 6.373828 5.091938 4.335102 6.081377 18 O 4.926408 5.605103 3.858448 4.863613 5.977057 19 O 6.223788 7.454098 6.000699 5.299134 7.179667 11 12 13 14 15 11 C 0.000000 12 H 1.107028 0.000000 13 H 1.108816 1.803566 0.000000 14 C 2.897922 3.035035 3.977819 0.000000 15 H 3.957690 4.137947 5.010108 1.105873 0.000000 16 H 3.187759 2.924923 4.293336 1.112828 1.757818 17 S 2.689552 2.939892 3.568014 1.841588 2.412752 18 O 1.432707 2.085595 1.996969 2.733928 3.618237 19 O 3.353015 3.113762 4.207804 2.602620 3.136022 16 17 18 19 16 H 0.000000 17 S 2.436326 0.000000 18 O 3.284240 1.678914 0.000000 19 O 2.578377 1.465076 2.571026 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 -3.168518 0.456056 -0.087300 2 6 0 -2.059901 1.284478 0.097363 3 6 0 -0.779258 0.731244 0.223692 4 6 0 -0.605414 -0.665345 0.163774 5 6 0 -1.725077 -1.489766 -0.040249 6 6 0 -2.998167 -0.930917 -0.162200 7 1 0 -4.163015 0.888941 -0.178407 8 1 0 -2.192318 2.365030 0.141098 9 1 0 -1.602157 -2.569772 -0.095480 10 1 0 -3.861807 -1.576932 -0.314758 11 6 0 0.426854 1.614310 0.372986 12 1 0 0.853824 1.581788 1.393843 13 1 0 0.234541 2.670685 0.096292 14 6 0 0.737534 -1.266841 0.353060 15 1 0 0.789285 -2.307304 -0.018039 16 1 0 0.969909 -1.340484 1.438861 17 16 0 2.087197 -0.324983 -0.473235 18 8 0 1.418424 1.211319 -0.579399 19 8 0 3.157610 -0.325260 0.527097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255015 0.6886122 0.5673403 ********************************************************************** 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 -- -1.16075 -1.11125 -1.07102 -1.00382 -0.98290 Alpha occ. eigenvalues -- -0.91673 -0.87004 -0.80695 -0.78786 -0.71642 Alpha occ. eigenvalues -- -0.65333 -0.62096 -0.60933 -0.58626 -0.56341 Alpha occ. eigenvalues -- -0.54424 -0.53564 -0.52807 -0.51840 -0.49441 Alpha occ. eigenvalues -- -0.47523 -0.46834 -0.45466 -0.44917 -0.40689 Alpha occ. eigenvalues -- -0.39932 -0.36566 -0.35816 -0.32692 Alpha virt. eigenvalues -- -0.00417 -0.00129 0.01080 0.03005 0.04473 Alpha virt. eigenvalues -- 0.08388 0.11188 0.12386 0.13383 0.15740 Alpha virt. eigenvalues -- 0.16470 0.16926 0.17406 0.17635 0.18301 Alpha virt. eigenvalues -- 0.19062 0.19570 0.19952 0.20469 0.20767 Alpha virt. eigenvalues -- 0.20974 0.21364 0.21552 0.21824 0.22187 Alpha virt. eigenvalues -- 0.22958 0.23361 0.26546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166740 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125082 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904341 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207594 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.849136 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851091 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846401 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854123 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020792 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861582 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.845414 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611823 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.811375 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790871 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779735 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558692 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.703640 Mulliken charges: 1 1 C -0.166740 2 C -0.125082 3 C -0.100420 4 C 0.095659 5 C -0.207594 6 C -0.111147 7 H 0.150864 8 H 0.148909 9 H 0.153599 10 H 0.145877 11 C -0.020792 12 H 0.138418 13 H 0.154586 14 C -0.611823 15 H 0.188625 16 H 0.209129 17 S 1.220265 18 O -0.558692 19 O -0.703640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015876 2 C 0.023827 3 C -0.100420 4 C 0.095659 5 C -0.053996 6 C 0.034730 11 C 0.272211 14 C -0.214069 17 S 1.220265 18 O -0.558692 19 O -0.703640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9725 Y= -0.9207 Z= -0.8341 Tot= 4.1622 N-N= 3.411033713552D+02 E-N=-6.104238207645D+02 KE=-3.436858071814D+01 1\1\GINC-CX1-141-14-2\FOpt\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\20-Feb-2018\0 \\# opt freq pm6 geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,-2.1898545656,0.5767519356,-0.0629436289\C,-0.7968574 384,0.5641912772,-0.1568430383\C,-0.0717978871,1.7576887146,-0.0476349 006\C,-0.7470525366,2.9766096144,0.1586014003\C,-2.147985352,2.9766679 374,0.2696339182\C,-2.8633602655,1.7835918825,0.1567139857\H,-2.750535 8448,-0.3516282529,-0.1549298416\H,-0.2728930088,-0.3781214744,-0.3135 210971\H,-2.6801083663,3.9113696209,0.4362197914\H,-3.9495072878,1.792 5577068,0.23849675\C,1.4296286554,1.7507514102,-0.097335309\H,1.825804 3869,2.1774987593,-1.0388460166\H,1.8693382961,0.7443482206,0.05524424 35\C,0.0047053455,4.2542447788,0.2189946953\H,-0.5834503882,5.06762867 16,0.6831441062\H,0.2235906605,4.6139341244,-0.811101658\S,1.590823362 4,4.1299586888,1.146479965\O,1.9348584214,2.4915398375,1.0200834452\O, 2.5260187828,4.8924365564,0.3155259292\\Version=ES64L-G09RevD.01\State =1-A\HF=-0.0789677\RMSD=5.357e-09\RMSF=4.066e-05\Dipole=-1.4998645,-0. 6444451,0.1288539\PG=C01 [X(C8H8O2S1)]\\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 1 minutes 21.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 20 16:36:58 2018. 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,-2.1898545656,0.5767519356,-0.0629436289 C,0,-0.7968574384,0.5641912772,-0.1568430383 C,0,-0.0717978871,1.7576887146,-0.0476349006 C,0,-0.7470525366,2.9766096144,0.1586014003 C,0,-2.147985352,2.9766679374,0.2696339182 C,0,-2.8633602655,1.7835918825,0.1567139857 H,0,-2.7505358448,-0.3516282529,-0.1549298416 H,0,-0.2728930088,-0.3781214744,-0.3135210971 H,0,-2.6801083663,3.9113696209,0.4362197914 H,0,-3.9495072878,1.7925577068,0.23849675 C,0,1.4296286554,1.7507514102,-0.097335309 H,0,1.8258043869,2.1774987593,-1.0388460166 H,0,1.8693382961,0.7443482206,0.0552442435 C,0,0.0047053455,4.2542447788,0.2189946953 H,0,-0.5834503882,5.0676286716,0.6831441062 H,0,0.2235906605,4.6139341244,-0.811101658 S,0,1.5908233624,4.1299586888,1.146479965 O,0,1.9348584214,2.4915398375,1.0200834452 O,0,2.5260187828,4.8924365564,0.3155259292 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3994 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4007 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4053 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3957 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.107 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1088 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.4327 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1059 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1128 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.8416 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6789 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4651 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0382 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.061 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2334 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8189 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9476 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0379 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.7187 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 119.2051 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3058 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.5465 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.1237 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.3002 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9678 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.7301 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2131 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.92 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.8669 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 112.5836 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 113.3268 calculate D2E/DX2 analytically ! ! A21 A(3,11,18) 108.9203 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.9655 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 109.7431 calculate D2E/DX2 analytically ! ! A24 A(13,11,18) 102.8343 calculate D2E/DX2 analytically ! ! A25 A(4,14,15) 112.395 calculate D2E/DX2 analytically ! ! A26 A(4,14,16) 109.8969 calculate D2E/DX2 analytically ! ! A27 A(4,14,17) 113.5029 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.7966 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 107.237 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 108.5782 calculate D2E/DX2 analytically ! ! A31 A(14,17,18) 101.7963 calculate D2E/DX2 analytically ! ! A32 A(14,17,19) 103.2384 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 109.5349 calculate D2E/DX2 analytically ! ! A34 A(11,18,17) 119.4089 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7513 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.1197 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5899 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.5391 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6069 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4793 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7344 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.1794 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0441 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 177.7769 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.8267 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) -2.0939 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8008 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -177.4198 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) -176.9662 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,14) 4.8131 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,12) 108.4509 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,13) -15.7903 calculate D2E/DX2 analytically ! ! D19 D(2,3,11,18) -129.5895 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,12) -73.7977 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,13) 161.9612 calculate D2E/DX2 analytically ! ! D22 D(4,3,11,18) 48.1619 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9468 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.561 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 177.2815 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -2.2107 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) -162.454 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) 81.2571 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,17) -40.5372 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) 19.3399 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,16) -96.949 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,17) 141.2568 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2473 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.6666 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.7407 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1732 calculate D2E/DX2 analytically ! ! D37 D(3,11,18,17) -63.2417 calculate D2E/DX2 analytically ! ! D38 D(12,11,18,17) 60.4236 calculate D2E/DX2 analytically ! ! D39 D(13,11,18,17) 176.2668 calculate D2E/DX2 analytically ! ! D40 D(4,14,17,18) 23.8294 calculate D2E/DX2 analytically ! ! D41 D(4,14,17,19) 137.4109 calculate D2E/DX2 analytically ! ! D42 D(15,14,17,18) 148.5738 calculate D2E/DX2 analytically ! ! D43 D(15,14,17,19) -97.8448 calculate D2E/DX2 analytically ! ! D44 D(16,14,17,18) -98.6968 calculate D2E/DX2 analytically ! ! D45 D(16,14,17,19) 14.8846 calculate D2E/DX2 analytically ! ! D46 D(14,17,18,11) 26.6702 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,11) -82.1338 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 -2.189855 0.576752 -0.062944 2 6 0 -0.796857 0.564191 -0.156843 3 6 0 -0.071798 1.757689 -0.047635 4 6 0 -0.747053 2.976610 0.158601 5 6 0 -2.147985 2.976668 0.269634 6 6 0 -2.863360 1.783592 0.156714 7 1 0 -2.750536 -0.351628 -0.154930 8 1 0 -0.272893 -0.378121 -0.313521 9 1 0 -2.680108 3.911370 0.436220 10 1 0 -3.949507 1.792558 0.238497 11 6 0 1.429629 1.750751 -0.097335 12 1 0 1.825804 2.177499 -1.038846 13 1 0 1.869338 0.744348 0.055244 14 6 0 0.004705 4.254245 0.218995 15 1 0 -0.583450 5.067629 0.683144 16 1 0 0.223591 4.613934 -0.811102 17 16 0 1.590823 4.129959 1.146480 18 8 0 1.934858 2.491540 1.020083 19 8 0 2.526019 4.892437 0.315526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396215 0.000000 3 C 2.425079 1.400740 0.000000 4 C 2.808928 2.433464 1.408641 0.000000 5 C 2.423212 2.797762 2.428400 1.405326 0.000000 6 C 1.399401 2.419853 2.799152 2.429414 1.395687 7 H 1.088446 2.157681 3.411212 3.897360 3.408941 8 H 2.156227 1.089514 2.161671 3.420811 3.887242 9 H 3.407226 3.886124 3.416978 2.165076 1.088381 10 H 2.159960 3.406520 3.888408 3.415271 2.156054 11 C 3.805275 2.523630 1.502265 2.511209 3.799587 12 H 4.431737 3.202974 2.181659 2.948228 4.259319 13 H 4.064370 2.680679 2.192134 3.440810 4.600881 14 C 4.291799 3.794766 2.511919 1.483624 2.503766 15 H 4.827541 4.586073 3.428050 2.162006 2.644027 16 H 4.762699 4.227267 2.971241 2.136189 3.077824 17 S 5.327430 4.484904 3.133350 2.787792 4.009692 18 O 4.674678 3.544305 2.388562 2.858337 4.179490 19 O 6.403736 5.477075 4.087442 3.795789 5.051593 6 7 8 9 10 6 C 0.000000 7 H 2.160791 0.000000 8 H 3.406559 2.482855 0.000000 9 H 2.153867 4.304366 4.975594 0.000000 10 H 1.089259 2.487941 4.305121 2.477868 0.000000 11 C 4.300625 4.679433 2.734486 4.673638 5.389771 12 H 4.855182 5.302894 3.385531 5.048304 5.927395 13 H 4.846520 4.752744 2.446443 5.556315 5.915343 14 C 3.786001 5.380078 4.671130 2.715322 4.657905 15 H 4.032371 5.896353 5.544906 2.407048 4.717429 16 H 4.298461 5.825187 5.041300 3.237418 5.145539 17 S 5.130772 6.373828 5.091938 4.335102 6.081377 18 O 4.926408 5.605103 3.858448 4.863613 5.977057 19 O 6.223788 7.454098 6.000699 5.299134 7.179667 11 12 13 14 15 11 C 0.000000 12 H 1.107028 0.000000 13 H 1.108816 1.803566 0.000000 14 C 2.897922 3.035035 3.977819 0.000000 15 H 3.957690 4.137947 5.010108 1.105873 0.000000 16 H 3.187759 2.924923 4.293336 1.112828 1.757818 17 S 2.689552 2.939892 3.568014 1.841588 2.412752 18 O 1.432707 2.085595 1.996969 2.733928 3.618237 19 O 3.353015 3.113762 4.207804 2.602620 3.136022 16 17 18 19 16 H 0.000000 17 S 2.436326 0.000000 18 O 3.284240 1.678914 0.000000 19 O 2.578377 1.465076 2.571026 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 -3.168518 0.456056 -0.087300 2 6 0 -2.059901 1.284478 0.097363 3 6 0 -0.779258 0.731244 0.223692 4 6 0 -0.605414 -0.665345 0.163774 5 6 0 -1.725077 -1.489766 -0.040249 6 6 0 -2.998167 -0.930917 -0.162200 7 1 0 -4.163015 0.888941 -0.178407 8 1 0 -2.192318 2.365030 0.141098 9 1 0 -1.602157 -2.569772 -0.095480 10 1 0 -3.861807 -1.576932 -0.314758 11 6 0 0.426854 1.614310 0.372986 12 1 0 0.853824 1.581788 1.393843 13 1 0 0.234541 2.670685 0.096292 14 6 0 0.737534 -1.266841 0.353060 15 1 0 0.789285 -2.307304 -0.018039 16 1 0 0.969909 -1.340484 1.438861 17 16 0 2.087197 -0.324983 -0.473235 18 8 0 1.418424 1.211319 -0.579399 19 8 0 3.157610 -0.325260 0.527097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255015 0.6886122 0.5673403 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 341.1033713552 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) = -0.789676548981E-01 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.63D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11125 -1.07102 -1.00382 -0.98290 Alpha occ. eigenvalues -- -0.91673 -0.87004 -0.80695 -0.78786 -0.71642 Alpha occ. eigenvalues -- -0.65333 -0.62096 -0.60933 -0.58626 -0.56341 Alpha occ. eigenvalues -- -0.54424 -0.53564 -0.52807 -0.51840 -0.49441 Alpha occ. eigenvalues -- -0.47523 -0.46834 -0.45466 -0.44917 -0.40689 Alpha occ. eigenvalues -- -0.39932 -0.36566 -0.35816 -0.32692 Alpha virt. eigenvalues -- -0.00417 -0.00129 0.01080 0.03005 0.04473 Alpha virt. eigenvalues -- 0.08388 0.11188 0.12386 0.13383 0.15740 Alpha virt. eigenvalues -- 0.16470 0.16926 0.17406 0.17635 0.18301 Alpha virt. eigenvalues -- 0.19062 0.19570 0.19952 0.20469 0.20767 Alpha virt. eigenvalues -- 0.20974 0.21364 0.21552 0.21824 0.22187 Alpha virt. eigenvalues -- 0.22958 0.23361 0.26546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166740 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125082 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904341 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207594 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.849136 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851091 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846401 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854123 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020792 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861582 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.845414 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611823 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.811375 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790871 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779735 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558692 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.703640 Mulliken charges: 1 1 C -0.166740 2 C -0.125082 3 C -0.100420 4 C 0.095659 5 C -0.207594 6 C -0.111147 7 H 0.150864 8 H 0.148909 9 H 0.153599 10 H 0.145877 11 C -0.020792 12 H 0.138418 13 H 0.154586 14 C -0.611823 15 H 0.188625 16 H 0.209129 17 S 1.220265 18 O -0.558692 19 O -0.703640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015876 2 C 0.023827 3 C -0.100420 4 C 0.095659 5 C -0.053996 6 C 0.034730 11 C 0.272211 14 C -0.214069 17 S 1.220265 18 O -0.558692 19 O -0.703640 APT charges: 1 1 C -0.263753 2 C -0.105677 3 C -0.145986 4 C 0.210318 5 C -0.271733 6 C -0.104299 7 H 0.194152 8 H 0.173434 9 H 0.180940 10 H 0.181981 11 C 0.101513 12 H 0.108413 13 H 0.129615 14 C -0.820759 15 H 0.214029 16 H 0.207766 17 S 1.587491 18 O -0.760264 19 O -0.817205 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069601 2 C 0.067757 3 C -0.145986 4 C 0.210318 5 C -0.090793 6 C 0.077681 11 C 0.339541 14 C -0.398964 17 S 1.587491 18 O -0.760264 19 O -0.817205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9725 Y= -0.9207 Z= -0.8341 Tot= 4.1622 N-N= 3.411033713552D+02 E-N=-6.104238207695D+02 KE=-3.436858071632D+01 Exact polarizability: 142.016 -3.472 102.860 8.208 -0.309 38.573 Approx polarizability: 106.387 -5.815 95.498 10.289 -0.286 30.852 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 --- -2.8645 -0.5416 -0.0924 0.1616 0.9745 1.9293 Low frequencies --- 46.2326 115.6671 147.1205 Diagonal vibrational polarizability: 36.7649170 35.3004904 53.9934072 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.2322 115.6670 147.1204 Red. masses -- 5.4250 4.9155 3.6152 Frc consts -- 0.0068 0.0387 0.0461 IR Inten -- 4.5030 3.4588 5.3451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.19 0.04 0.03 0.03 -0.07 -0.06 0.17 2 6 0.01 0.00 0.10 0.02 0.01 0.20 -0.09 -0.01 0.10 3 6 0.02 -0.02 -0.06 0.02 0.00 0.14 -0.04 0.05 -0.08 4 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 0.06 -0.09 5 6 -0.03 0.01 -0.05 0.04 0.02 -0.16 0.04 0.02 -0.16 6 6 -0.04 0.02 0.11 0.06 0.04 -0.21 0.00 -0.04 -0.03 7 1 -0.02 0.04 0.32 0.04 0.04 0.06 -0.11 -0.11 0.36 8 1 0.03 0.00 0.16 0.02 0.00 0.36 -0.15 -0.02 0.19 9 1 -0.05 0.01 -0.12 0.05 0.03 -0.31 0.10 0.03 -0.28 10 1 -0.06 0.04 0.17 0.08 0.07 -0.42 0.03 -0.07 -0.05 11 6 0.02 -0.01 -0.14 0.06 -0.03 -0.01 -0.07 0.10 -0.16 12 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 -0.17 0.32 -0.11 13 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 -0.09 0.04 -0.39 14 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 -0.01 0.09 0.09 15 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 0.03 0.03 0.27 16 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 -0.10 0.26 0.12 17 16 0.09 0.01 0.04 -0.04 -0.08 0.01 0.02 -0.02 0.05 18 8 0.00 -0.05 -0.15 -0.13 -0.12 -0.19 0.08 0.01 0.04 19 8 -0.14 0.12 0.29 -0.03 0.20 0.00 0.09 -0.17 -0.02 4 5 6 A A A Frequencies -- 236.7381 270.8277 296.5563 Red. masses -- 3.8981 4.8905 5.1547 Frc consts -- 0.1287 0.2113 0.2671 IR Inten -- 13.4492 3.1990 19.9504 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 2 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 3 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 4 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 5 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 6 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 7 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 8 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 9 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 10 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 11 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 12 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 13 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 14 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 15 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.13 -0.10 16 1 0.14 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 17 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 18 8 -0.04 0.02 -0.07 0.04 0.10 -0.04 0.21 0.13 0.16 19 8 -0.11 -0.21 0.07 -0.30 -0.10 0.12 -0.07 0.19 -0.08 7 8 9 A A A Frequencies -- 341.1302 351.4069 431.1476 Red. masses -- 3.8798 4.5250 3.4638 Frc consts -- 0.2660 0.3292 0.3794 IR Inten -- 7.5948 13.1222 39.3853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 0.07 0.07 0.07 -0.04 0.07 -0.03 2 6 -0.07 0.05 -0.10 0.14 0.00 -0.15 -0.01 0.01 -0.05 3 6 -0.03 0.16 0.05 0.06 -0.11 0.06 -0.05 -0.07 0.14 4 6 0.06 0.18 0.01 0.04 -0.11 0.04 0.04 -0.05 0.07 5 6 0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 0.03 -0.08 6 6 0.10 -0.06 0.07 0.01 0.07 0.08 -0.01 0.06 0.07 7 1 -0.04 -0.17 0.02 0.08 0.12 0.16 -0.02 0.07 -0.12 8 1 -0.16 0.05 -0.27 0.26 0.03 -0.40 0.08 0.03 -0.21 9 1 0.29 0.10 -0.20 -0.05 -0.01 -0.42 -0.03 0.04 -0.30 10 1 0.15 -0.15 0.19 -0.04 0.11 0.19 -0.02 0.05 0.17 11 6 0.01 0.11 0.07 -0.08 0.06 -0.02 -0.13 0.03 -0.01 12 1 0.01 0.12 0.07 0.01 0.23 -0.06 -0.18 0.41 0.02 13 1 0.13 0.10 -0.01 -0.23 0.01 -0.12 -0.20 -0.08 -0.41 14 6 -0.03 -0.08 -0.09 0.03 -0.12 0.05 0.10 0.02 0.00 15 1 -0.23 0.00 -0.37 0.11 -0.05 -0.15 0.09 -0.06 0.27 16 1 -0.06 -0.42 -0.12 0.03 -0.30 0.03 0.23 0.31 0.00 17 16 -0.05 -0.11 0.03 -0.06 0.11 0.11 0.09 -0.03 -0.13 18 8 -0.08 -0.11 0.07 -0.19 0.00 -0.09 -0.03 -0.10 0.15 19 8 0.02 0.07 -0.05 0.08 -0.11 -0.05 -0.08 0.03 0.06 10 11 12 A A A Frequencies -- 445.6495 468.6056 558.2987 Red. masses -- 3.0423 3.5905 4.0354 Frc consts -- 0.3560 0.4645 0.7411 IR Inten -- 9.9781 0.2435 5.8516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 2 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 3 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 4 6 -0.06 0.01 0.27 -0.10 0.02 0.02 -0.15 0.01 -0.09 5 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 6 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 7 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 8 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 0.09 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 13 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 14 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 15 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 16 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 17 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 18 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 19 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 13 14 15 A A A Frequencies -- 578.4765 643.7035 692.2409 Red. masses -- 5.4949 7.6959 4.5274 Frc consts -- 1.0834 1.8788 1.2782 IR Inten -- 5.6317 72.1080 23.7340 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 2 6 -0.05 0.28 0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 3 6 -0.18 -0.03 0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 4 6 -0.14 -0.02 0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 5 6 0.08 -0.25 -0.06 0.00 0.06 -0.05 0.06 0.02 0.08 6 6 0.22 0.02 0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 7 1 0.09 -0.15 -0.20 0.01 0.01 -0.08 -0.16 -0.02 0.03 8 1 -0.01 0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 9 1 0.11 -0.22 -0.33 0.05 0.07 -0.15 -0.03 0.00 0.30 10 1 0.11 0.15 0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 11 6 -0.09 -0.19 -0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 12 1 -0.15 -0.26 -0.07 -0.01 -0.09 0.00 0.21 0.08 -0.10 13 1 -0.09 -0.17 -0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 14 6 -0.09 0.11 -0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 15 1 -0.11 0.16 -0.24 0.03 0.09 -0.17 0.25 0.04 0.05 16 1 -0.04 -0.10 -0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 17 16 -0.02 0.00 0.02 -0.09 0.25 -0.01 -0.10 0.03 0.07 18 8 0.09 0.02 -0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 19 8 0.01 0.01 -0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.7523 798.4186 831.0009 Red. masses -- 4.8013 1.2223 5.2320 Frc consts -- 1.5606 0.4591 2.1288 IR Inten -- 26.7733 49.9584 8.1596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 2 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 3 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 4 6 0.01 -0.03 0.15 0.01 0.00 -0.02 0.10 0.08 -0.06 5 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 6 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 7 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 8 1 0.14 -0.11 0.15 0.03 0.02 -0.34 -0.02 0.14 -0.22 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 13 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 14 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.06 15 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 16 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 17 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 18 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7552 881.2441 902.3860 Red. masses -- 1.7955 2.9482 1.4693 Frc consts -- 0.7874 1.3490 0.7049 IR Inten -- 82.7773 5.0478 11.6840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 0.01 0.00 -0.04 2 6 0.02 -0.07 0.03 -0.08 0.16 0.04 -0.02 0.05 -0.10 3 6 0.03 -0.03 -0.01 -0.06 0.07 0.00 -0.02 0.00 0.02 4 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 0.02 0.00 -0.07 5 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 -0.03 -0.01 0.09 6 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 -0.03 -0.02 0.06 7 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 -0.04 -0.05 0.24 8 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 -0.11 0.01 0.53 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 0.06 0.03 -0.54 10 1 0.05 0.03 -0.15 -0.18 0.09 0.04 0.01 0.03 -0.41 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 0.03 -0.02 0.04 12 1 -0.03 0.07 0.03 0.10 0.00 0.01 0.09 0.18 0.00 13 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 -0.09 -0.07 -0.13 14 6 -0.05 0.09 0.17 0.22 -0.01 0.06 0.04 0.01 0.06 15 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 0.11 0.07 -0.13 16 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 -0.08 -0.19 0.05 17 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 18 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 19 8 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1351 971.5936 984.8698 Red. masses -- 1.5612 1.7181 1.7033 Frc consts -- 0.8286 0.9556 0.9734 IR Inten -- 8.7980 6.7491 0.6997 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.01 -0.01 0.00 0.01 0.01 -0.15 2 6 0.02 -0.04 0.08 0.05 -0.04 -0.09 -0.02 0.00 0.10 3 6 -0.01 0.01 0.04 -0.01 0.01 0.11 0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.10 0.02 0.00 -0.08 0.01 0.01 -0.08 6 6 0.01 0.02 -0.05 -0.01 0.01 0.09 -0.02 -0.02 0.14 7 1 -0.03 0.02 0.46 0.04 0.07 0.03 -0.08 -0.06 0.57 8 1 0.08 -0.01 -0.37 -0.01 -0.06 0.40 0.04 0.03 -0.40 9 1 0.03 0.02 -0.47 -0.07 -0.03 0.35 -0.02 -0.02 0.28 10 1 -0.03 0.00 0.24 0.05 0.05 -0.43 0.07 0.03 -0.55 11 6 -0.05 0.06 -0.07 -0.08 0.08 -0.10 0.03 -0.02 0.03 12 1 -0.13 -0.33 -0.02 -0.13 -0.46 -0.05 0.03 0.14 0.02 13 1 0.20 0.16 0.24 0.24 0.21 0.33 -0.07 -0.06 -0.10 14 6 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 15 1 0.08 0.05 -0.08 -0.01 0.01 -0.02 -0.04 -0.01 0.02 16 1 -0.17 -0.11 0.05 -0.01 0.00 0.00 0.07 0.03 -0.02 17 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.02 0.02 0.02 -0.03 0.02 -0.01 0.01 -0.01 19 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1777 1067.8574 1084.7463 Red. masses -- 1.8509 6.4357 2.3985 Frc consts -- 1.1981 4.3238 1.6629 IR Inten -- 80.1382 150.3804 78.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.01 0.03 0.11 0.01 -0.03 -0.03 -0.01 2 6 -0.06 -0.02 0.00 -0.12 0.01 -0.01 0.04 -0.01 -0.01 3 6 0.04 -0.06 0.01 0.07 -0.11 -0.02 -0.02 0.06 0.04 4 6 0.05 0.08 -0.06 0.08 0.10 0.02 -0.02 0.00 -0.06 5 6 -0.08 -0.04 0.01 -0.11 -0.03 -0.02 0.03 -0.05 0.01 6 6 0.03 -0.06 -0.01 0.03 -0.11 -0.01 -0.02 0.03 0.00 7 1 -0.03 -0.05 0.00 -0.11 -0.20 -0.03 0.03 0.11 0.02 8 1 0.15 0.01 -0.02 0.24 0.06 0.00 -0.08 -0.03 0.01 9 1 0.09 -0.02 -0.08 0.20 0.00 0.04 -0.12 -0.05 -0.07 10 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 -0.01 11 6 -0.06 0.04 0.02 -0.03 0.06 0.01 0.16 -0.10 -0.13 12 1 0.09 -0.09 -0.04 0.29 -0.03 -0.12 -0.21 -0.01 0.04 13 1 -0.10 0.04 0.15 -0.36 0.05 0.34 0.33 -0.05 -0.23 14 6 0.01 0.02 0.04 0.04 0.01 -0.03 0.03 0.01 0.03 15 1 -0.60 -0.03 0.04 -0.21 -0.03 0.10 -0.52 -0.04 0.06 16 1 0.65 -0.06 -0.12 0.11 0.11 -0.03 0.59 -0.06 -0.11 17 16 -0.05 0.01 -0.03 0.15 0.00 0.15 0.03 0.00 0.03 18 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 -0.13 0.08 0.09 19 8 0.09 0.00 0.07 -0.32 0.00 -0.29 -0.05 0.00 -0.05 28 29 30 A A A Frequencies -- 1104.1117 1131.4061 1150.4145 Red. masses -- 2.5127 1.3029 1.4233 Frc consts -- 1.8047 0.9826 1.1099 IR Inten -- 7.1903 20.6912 8.3464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.01 0.00 -0.02 0.00 -0.09 0.03 -0.01 2 6 -0.09 0.00 -0.02 0.01 0.00 0.00 0.05 0.08 0.01 3 6 0.07 -0.07 0.02 0.01 0.02 -0.02 -0.03 -0.01 -0.01 4 6 0.02 0.11 0.05 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 5 6 -0.08 -0.03 -0.03 0.01 0.01 0.00 0.06 -0.04 0.01 6 6 0.02 -0.11 -0.01 0.01 0.03 0.00 -0.08 -0.06 -0.01 7 1 -0.12 -0.14 -0.02 -0.01 -0.05 -0.01 0.08 0.41 0.03 8 1 0.39 0.06 0.07 -0.18 -0.02 -0.03 0.47 0.13 0.06 9 1 0.43 0.02 0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 10 1 -0.15 0.12 0.00 0.03 -0.01 0.00 0.26 -0.51 0.00 11 6 0.12 -0.04 -0.12 0.03 -0.01 -0.09 -0.01 0.02 0.00 12 1 -0.09 -0.10 -0.01 0.68 -0.01 -0.34 0.15 0.03 -0.06 13 1 0.21 0.02 -0.04 -0.48 0.01 0.34 -0.07 0.02 0.08 14 6 0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 0.01 15 1 0.33 -0.01 0.03 -0.01 0.01 -0.01 -0.03 0.01 -0.03 16 1 -0.50 -0.02 0.11 -0.04 -0.03 0.01 0.12 0.02 -0.03 17 16 -0.02 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 18 8 -0.10 0.04 0.09 -0.04 -0.01 0.09 0.01 -0.01 0.00 19 8 0.05 0.00 0.05 0.02 0.00 0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8373 1199.9505 1236.7900 Red. masses -- 1.4212 1.1322 1.2296 Frc consts -- 1.1206 0.9605 1.1082 IR Inten -- 9.1613 54.8098 25.6440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.07 0.00 -0.01 3 6 0.00 0.09 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 4 6 -0.02 0.07 0.01 0.02 0.00 0.02 0.06 0.02 0.02 5 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 -0.04 -0.01 -0.01 6 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.03 -0.05 0.00 7 1 0.23 0.59 0.07 0.03 0.08 0.01 0.22 0.50 0.06 8 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 -0.30 -0.02 -0.04 9 1 0.39 -0.04 0.05 -0.20 -0.03 0.00 -0.37 -0.05 -0.04 10 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 0.20 -0.28 0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 0.03 0.01 -0.01 12 1 0.03 0.00 -0.02 0.00 -0.02 0.01 -0.06 0.00 0.03 13 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 0.03 0.01 0.02 14 6 0.05 -0.03 0.00 0.06 0.06 -0.04 0.03 -0.02 0.01 15 1 0.14 -0.06 0.10 -0.35 -0.19 0.56 -0.26 0.07 -0.26 16 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 -0.26 0.33 0.09 17 16 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 18 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9207 1265.1395 1268.5767 Red. masses -- 1.2911 1.2175 1.1279 Frc consts -- 1.1809 1.1481 1.0695 IR Inten -- 30.0502 18.6269 26.1573 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 3 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 4 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 5 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 6 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 7 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.11 0.02 8 1 -0.28 -0.04 -0.04 0.12 -0.01 0.00 -0.04 -0.02 0.00 9 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 10 1 0.34 -0.42 0.01 0.04 -0.03 0.00 0.02 0.00 0.00 11 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 12 1 -0.27 -0.11 0.10 0.50 -0.26 -0.21 0.05 0.67 -0.03 13 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.44 0.17 0.48 14 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 15 1 0.45 -0.04 0.21 0.28 -0.01 0.10 0.14 -0.01 0.10 16 1 0.31 -0.27 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 17 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8793 1294.1408 1354.0857 Red. masses -- 1.8471 1.5696 4.1420 Frc consts -- 1.7633 1.5488 4.4746 IR Inten -- 24.2713 39.5369 5.3251 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 2 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 3 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 4 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 5 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 6 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 7 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 8 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.45 -0.15 -0.07 10 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.01 -0.14 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 13 1 0.03 0.03 -0.07 0.40 0.02 -0.16 0.07 -0.03 -0.07 14 6 -0.08 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 15 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 16 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.1337 1532.3689 1638.7610 Red. masses -- 4.9319 5.0434 10.4092 Frc consts -- 6.4523 6.9775 16.4702 IR Inten -- 14.6649 38.9235 3.9924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 0.16 0.45 0.05 2 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 -0.15 -0.21 -0.03 3 6 0.26 -0.04 0.03 0.16 0.23 0.03 -0.04 0.38 0.02 4 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 -0.13 -0.47 -0.05 5 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 0.13 0.19 0.03 6 6 0.24 -0.13 0.02 0.01 0.19 0.01 0.06 -0.33 -0.01 7 1 0.13 0.52 0.05 0.16 0.15 0.03 -0.07 -0.12 -0.02 8 1 0.04 0.16 0.01 0.46 0.10 0.06 0.09 -0.09 0.00 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 -0.03 0.08 0.00 10 1 -0.23 0.47 0.00 0.20 -0.13 0.02 -0.11 0.02 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 -0.03 0.00 12 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 -0.04 0.00 0.02 13 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 -0.17 -0.03 -0.02 14 6 0.08 0.00 0.01 -0.09 0.06 -0.01 0.01 0.03 0.01 15 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 -0.23 -0.01 -0.04 16 1 0.01 -0.04 0.00 -0.08 0.01 0.02 -0.03 -0.04 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.8768 2653.2111 2655.3215 Red. masses -- 10.9593 1.0844 1.0856 Frc consts -- 17.5766 4.4974 4.5097 IR Inten -- 16.8048 59.7180 95.7861 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 -0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.00 -0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.02 -0.07 0.02 -0.15 -0.01 -0.35 0.27 0.01 0.66 13 1 0.12 0.02 -0.01 -0.04 0.26 -0.05 0.08 -0.50 0.09 14 6 0.03 -0.01 0.01 -0.01 -0.03 -0.06 -0.01 -0.02 -0.03 15 1 -0.01 0.00 0.02 -0.04 0.49 0.15 -0.02 0.27 0.08 16 1 0.04 -0.02 -0.03 0.16 -0.08 0.69 0.08 -0.04 0.37 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2719.9535 2734.3113 2747.3955 Red. masses -- 1.0458 1.0502 1.0696 Frc consts -- 4.5587 4.6263 4.7568 IR Inten -- 60.4265 89.7785 14.2642 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 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 7 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 8 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 13 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 14 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 15 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 16 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.0635 2757.7466 2766.7259 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7760 4.8022 4.8669 IR Inten -- 64.3030 213.3281 136.0586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 7 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 8 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 13 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 16 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.069292620.838343181.05598 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00941 Z -0.00617 -0.00941 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42550 0.68861 0.56734 Zero-point vibrational energy 356049.7 (Joules/Mol) 85.09792 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.52 166.42 211.67 340.61 389.66 (Kelvin) 426.68 490.81 505.60 620.32 641.19 674.22 803.27 832.30 926.14 995.98 1068.65 1148.74 1195.62 1241.31 1267.91 1298.33 1365.59 1397.90 1417.01 1508.09 1536.41 1560.71 1588.57 1627.84 1655.19 1664.43 1726.46 1779.46 1792.60 1820.25 1825.20 1831.39 1861.98 1948.22 2143.97 2204.73 2357.81 2373.80 3817.37 3820.41 3913.40 3934.06 3952.88 3959.60 3967.78 3980.70 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100425 Sum of electronic and zero-point Energies= 0.056645 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021457 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.804 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.332 Vibration 1 0.595 1.979 4.972 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.784 1.827 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.642407D-46 -46.192190 -106.361448 Total V=0 0.153089D+17 16.184943 37.267208 Vib (Bot) 0.841661D-60 -60.074863 -138.327484 Vib (Bot) 1 0.447298D+01 0.650597 1.498055 Vib (Bot) 2 0.176852D+01 0.247609 0.570141 Vib (Bot) 3 0.137939D+01 0.139686 0.321639 Vib (Bot) 4 0.829485D+00 -0.081192 -0.186951 Vib (Bot) 5 0.713295D+00 -0.146731 -0.337861 Vib (Bot) 6 0.642521D+00 -0.192112 -0.442355 Vib (Bot) 7 0.543934D+00 -0.264454 -0.608927 Vib (Bot) 8 0.524551D+00 -0.280212 -0.645212 Vib (Bot) 9 0.403766D+00 -0.393870 -0.906920 Vib (Bot) 10 0.386158D+00 -0.413235 -0.951508 Vib (Bot) 11 0.360372D+00 -0.443249 -1.020619 Vib (Bot) 12 0.278847D+00 -0.554634 -1.277092 Vib (Bot) 13 0.263822D+00 -0.578690 -1.332482 Vib (V=0) 0.200572D+03 2.302270 5.301172 Vib (V=0) 1 0.500084D+01 0.699043 1.609606 Vib (V=0) 2 0.233784D+01 0.368814 0.849227 Vib (V=0) 3 0.196721D+01 0.293851 0.676617 Vib (V=0) 4 0.146853D+01 0.166882 0.384260 Vib (V=0) 5 0.137109D+01 0.137064 0.315602 Vib (V=0) 6 0.131415D+01 0.118644 0.273187 Vib (V=0) 7 0.123883D+01 0.093010 0.214164 Vib (V=0) 8 0.122468D+01 0.088021 0.202676 Vib (V=0) 9 0.114267D+01 0.057921 0.133369 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111633D+01 0.047794 0.110050 Vib (V=0) 12 0.107250D+01 0.030397 0.069992 Vib (V=0) 13 0.106533D+01 0.027486 0.063288 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891577D+06 5.950159 13.700747 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061125 -0.000033963 -0.000005364 2 6 -0.000052115 -0.000030654 -0.000002966 3 6 -0.000002595 0.000040849 0.000000564 4 6 0.000043269 -0.000011032 -0.000005943 5 6 -0.000078198 -0.000042653 -0.000003106 6 6 0.000013043 0.000072480 0.000006736 7 1 -0.000006032 0.000009552 -0.000003549 8 1 0.000004460 0.000010879 -0.000001433 9 1 0.000011735 -0.000001357 0.000009553 10 1 -0.000000224 -0.000011040 0.000000313 11 6 0.000006837 -0.000080911 -0.000031677 12 1 -0.000014150 0.000022497 -0.000007951 13 1 -0.000016429 0.000018390 0.000017318 14 6 0.000038019 -0.000082992 0.000059188 15 1 0.000004150 0.000024639 -0.000029298 16 1 -0.000004468 0.000044920 -0.000024295 17 16 0.000042470 0.000152031 -0.000060032 18 8 0.000014955 -0.000070559 0.000029192 19 8 -0.000065854 -0.000031076 0.000052751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152031 RMS 0.000040656 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096596 RMS 0.000019039 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02700 0.02777 Eigenvalues --- 0.02997 0.03306 0.03747 0.04169 0.04468 Eigenvalues --- 0.06089 0.07068 0.08310 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14167 0.14526 0.15188 0.15631 0.16197 Eigenvalues --- 0.16384 0.19369 0.21244 0.24582 0.25092 Eigenvalues --- 0.25229 0.25794 0.26355 0.26460 0.27383 Eigenvalues --- 0.27934 0.28122 0.33883 0.38442 0.40297 Eigenvalues --- 0.48142 0.49181 0.52696 0.53139 0.53603 Eigenvalues --- 0.68711 Angle between quadratic step and forces= 61.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052956 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63846 -0.00004 0.00000 -0.00021 -0.00021 2.63825 R2 2.64448 0.00003 0.00000 0.00021 0.00021 2.64469 R3 2.05686 0.00000 0.00000 -0.00002 -0.00002 2.05685 R4 2.64702 0.00002 0.00000 0.00017 0.00017 2.64719 R5 2.05888 -0.00001 0.00000 -0.00003 -0.00003 2.05886 R6 2.66195 -0.00002 0.00000 -0.00017 -0.00017 2.66178 R7 2.83887 -0.00001 0.00000 0.00001 0.00001 2.83888 R8 2.65568 0.00004 0.00000 0.00022 0.00022 2.65590 R9 2.80364 0.00002 0.00000 -0.00005 -0.00005 2.80359 R10 2.63747 -0.00004 0.00000 -0.00022 -0.00022 2.63724 R11 2.05674 -0.00001 0.00000 -0.00002 -0.00002 2.05672 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.09198 0.00001 0.00000 0.00003 0.00003 2.09201 R14 2.09536 -0.00002 0.00000 -0.00011 -0.00011 2.09525 R15 2.70742 0.00004 0.00000 0.00013 0.00013 2.70755 R16 2.08980 0.00000 0.00000 0.00005 0.00005 2.08984 R17 2.10294 0.00004 0.00000 0.00020 0.00020 2.10314 R18 3.48010 -0.00002 0.00000 -0.00025 -0.00025 3.47985 R19 3.17269 0.00010 0.00000 0.00045 0.00045 3.17314 R20 2.76859 -0.00009 0.00000 -0.00022 -0.00022 2.76838 A1 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09506 0.00001 0.00000 0.00017 0.00017 2.09523 A3 2.09546 -0.00001 0.00000 -0.00018 -0.00018 2.09528 A4 2.09847 0.00000 0.00000 -0.00004 -0.00004 2.09843 A5 2.09123 0.00001 0.00000 0.00017 0.00017 2.09141 A6 2.09348 -0.00001 0.00000 -0.00014 -0.00014 2.09334 A7 2.09506 0.00001 0.00000 0.00004 0.00004 2.09510 A8 2.10694 -0.00001 0.00000 -0.00010 -0.00010 2.10684 A9 2.08052 0.00000 0.00000 0.00005 0.00005 2.08057 A10 2.08228 -0.00001 0.00000 -0.00002 -0.00002 2.08226 A11 2.10393 0.00001 0.00000 -0.00003 -0.00003 2.10391 A12 2.09655 0.00000 0.00000 0.00005 0.00005 2.09660 A13 2.09964 0.00000 0.00000 -0.00003 -0.00003 2.09960 A14 2.09383 -0.00001 0.00000 -0.00015 -0.00015 2.09368 A15 2.08968 0.00001 0.00000 0.00019 0.00019 2.08987 A16 2.09811 0.00001 0.00000 0.00003 0.00003 2.09815 A17 2.09300 -0.00001 0.00000 -0.00020 -0.00020 2.09280 A18 2.09207 0.00001 0.00000 0.00017 0.00017 2.09224 A19 1.96495 -0.00002 0.00000 -0.00019 -0.00019 1.96476 A20 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97787 A21 1.90102 0.00000 0.00000 0.00004 0.00004 1.90105 A22 1.90181 0.00002 0.00000 0.00043 0.00043 1.90223 A23 1.91538 0.00000 0.00000 -0.00008 -0.00008 1.91530 A24 1.79480 0.00000 0.00000 -0.00014 -0.00014 1.79466 A25 1.96166 0.00000 0.00000 0.00018 0.00018 1.96184 A26 1.91806 0.00000 0.00000 0.00010 0.00010 1.91816 A27 1.98100 0.00002 0.00000 0.00017 0.00017 1.98117 A28 1.82904 -0.00002 0.00000 -0.00075 -0.00075 1.82830 A29 1.87164 -0.00001 0.00000 0.00016 0.00016 1.87180 A30 1.89505 0.00000 0.00000 0.00006 0.00006 1.89511 A31 1.77668 -0.00002 0.00000 -0.00022 -0.00022 1.77646 A32 1.80185 -0.00001 0.00000 0.00003 0.00003 1.80188 A33 1.91174 0.00003 0.00000 0.00030 0.00030 1.91205 A34 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 D1 -0.01311 0.00000 0.00000 -0.00017 -0.00017 -0.01328 D2 3.12623 0.00000 0.00000 -0.00014 -0.00014 3.12609 D3 3.13443 0.00000 0.00000 -0.00020 -0.00020 3.13424 D4 -0.00941 0.00000 0.00000 -0.00016 -0.00016 -0.00957 D5 0.01059 0.00000 0.00000 0.00028 0.00028 0.01087 D6 -3.13251 0.00000 0.00000 0.00029 0.00029 -3.13221 D7 -3.13696 0.00000 0.00000 0.00031 0.00031 -3.13665 D8 0.00313 0.00000 0.00000 0.00032 0.00032 0.00345 D9 0.00077 0.00000 0.00000 -0.00026 -0.00026 0.00051 D10 3.10279 0.00000 0.00000 -0.00027 -0.00027 3.10252 D11 -3.13857 0.00000 0.00000 -0.00030 -0.00030 -3.13886 D12 -0.03655 0.00000 0.00000 -0.00030 -0.00030 -0.03685 D13 0.01398 0.00000 0.00000 0.00058 0.00058 0.01456 D14 -3.09656 0.00000 0.00000 0.00069 0.00069 -3.09587 D15 -3.08864 0.00000 0.00000 0.00059 0.00059 -3.08805 D16 0.08400 0.00000 0.00000 0.00070 0.00070 0.08471 D17 1.89283 0.00000 0.00000 -0.00040 -0.00040 1.89243 D18 -0.27559 -0.00001 0.00000 -0.00078 -0.00078 -0.27637 D19 -2.26176 -0.00001 0.00000 -0.00060 -0.00060 -2.26237 D20 -1.28801 0.00000 0.00000 -0.00041 -0.00041 -1.28842 D21 2.82676 -0.00001 0.00000 -0.00079 -0.00079 2.82597 D22 0.84058 -0.00001 0.00000 -0.00061 -0.00061 0.83997 D23 -0.01653 0.00000 0.00000 -0.00047 -0.00047 -0.01700 D24 3.13393 -0.00001 0.00000 -0.00060 -0.00060 3.13333 D25 3.09415 0.00000 0.00000 -0.00058 -0.00058 3.09356 D26 -0.03858 -0.00001 0.00000 -0.00071 -0.00071 -0.03930 D27 -2.83536 -0.00002 0.00000 -0.00096 -0.00096 -2.83632 D28 1.41820 0.00001 0.00000 -0.00021 -0.00021 1.41800 D29 -0.70751 -0.00001 0.00000 -0.00048 -0.00048 -0.70799 D30 0.33754 -0.00002 0.00000 -0.00086 -0.00086 0.33669 D31 -1.69208 0.00001 0.00000 -0.00010 -0.00010 -1.69218 D32 2.46540 -0.00001 0.00000 -0.00037 -0.00037 2.46502 D33 0.00432 0.00000 0.00000 0.00004 0.00004 0.00436 D34 -3.13577 0.00000 0.00000 0.00003 0.00003 -3.13574 D35 3.13707 0.00000 0.00000 0.00017 0.00017 3.13724 D36 -0.00302 0.00000 0.00000 0.00016 0.00016 -0.00286 D37 -1.10378 0.00001 0.00000 0.00008 0.00008 -1.10369 D38 1.05459 -0.00001 0.00000 -0.00018 -0.00018 1.05441 D39 3.07644 0.00001 0.00000 0.00020 0.00020 3.07664 D40 0.41590 -0.00001 0.00000 -0.00003 -0.00003 0.41588 D41 2.39827 0.00001 0.00000 0.00023 0.00023 2.39850 D42 2.59310 0.00001 0.00000 0.00044 0.00044 2.59355 D43 -1.70771 0.00002 0.00000 0.00070 0.00070 -1.70701 D44 -1.72258 -0.00003 0.00000 -0.00031 -0.00031 -1.72290 D45 0.25979 -0.00001 0.00000 -0.00006 -0.00006 0.25973 D46 0.46548 0.00000 0.00000 0.00018 0.00018 0.46567 D47 -1.43351 0.00001 0.00000 0.00015 0.00015 -1.43336 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 20 16:37:02 2018.